Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_dmso.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-25112.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 25114. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=dmso) ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,70=2101,71=1,72=21,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=21,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-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 -2.98668 7.91863 6.65772 F -2.05177 10.78905 2.83724 F 2.37236 9.5436 -0.03424 O 1.07639 8.40195 4.42213 N 1.12284 11.14081 5.09974 N 2.10776 10.8723 5.98548 N 2.77224 12.45647 4.5111 N -0.50054 7.3585 6.48151 N 3.77468 4.29374 12.00677 C 3.06853 11.68621 5.59129 C 1.54227 12.07951 4.22835 C -0.10988 10.39097 5.12725 C -0.06847 9.16751 4.17014 C -1.35833 8.30176 4.35632 C -1.34793 7.08241 3.42347 C -1.48581 7.84803 5.78668 C -2.20364 7.24022 8.02992 C -0.88344 7.01545 7.76129 C 2.99108 4.75929 11.29064 C 0.1153 6.44492 8.6841 C -0.09996 6.43154 10.06647 C 0.83724 5.87803 10.9237 C 2.01676 5.33354 10.4051 C 2.24705 5.35289 9.02604 C 1.30149 5.9052 8.17625 C 0.03784 9.66127 2.73001 C 1.16511 9.36015 1.96849 C 1.2781 9.84802 0.6763 C 0.30095 10.64039 0.09575 C -0.82911 10.94836 0.84478 C -0.93964 10.45776 2.13415 H 4.01745 11.73108 6.10566 H 0.92436 12.44825 3.42189 H 0.97594 8.01768 5.30802 H -2.22224 8.92736 4.11807 H -2.7512 7.02543 8.93521 H -0.99809 6.87564 10.48261 H 0.66725 5.87288 11.99437 H 3.16414 4.93397 8.62763 H 1.47428 5.91853 7.10654 H 1.95248 8.75574 2.39828 H 0.427 11.00597 -0.91608 H -1.62517 11.56374 0.44267 H -0.941 11.04878 4.86713 H -0.23686 10.05339 6.15674 H -0.45396 6.48294 3.60539 H -2.23125 6.46178 3.59314 H -1.3453 7.40135 2.37872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7368 estimate D2E/DX2 ! ! R2 R(1,17) 1.7194 estimate D2E/DX2 ! ! R3 R(2,31) 1.3568 estimate D2E/DX2 ! ! R4 R(3,28) 1.3398 estimate D2E/DX2 ! ! R5 R(4,13) 1.4001 estimate D2E/DX2 ! ! R6 R(4,34) 0.9709 estimate D2E/DX2 ! ! R7 R(5,6) 1.3515 estimate D2E/DX2 ! ! R8 R(5,11) 1.3477 estimate D2E/DX2 ! ! R9 R(5,12) 1.4431 estimate D2E/DX2 ! ! R10 R(6,10) 1.3194 estimate D2E/DX2 ! ! R11 R(7,10) 1.3594 estimate D2E/DX2 ! ! R12 R(7,11) 1.3171 estimate D2E/DX2 ! ! R13 R(8,16) 1.3012 estimate D2E/DX2 ! ! R14 R(8,18) 1.3792 estimate D2E/DX2 ! ! R15 R(9,19) 1.1591 estimate D2E/DX2 ! ! R16 R(10,32) 1.0803 estimate D2E/DX2 ! ! R17 R(11,33) 1.0808 estimate D2E/DX2 ! ! R18 R(12,13) 1.5539 estimate D2E/DX2 ! ! R19 R(12,44) 1.0914 estimate D2E/DX2 ! ! R20 R(12,45) 1.0908 estimate D2E/DX2 ! ! R21 R(13,14) 1.5646 estimate D2E/DX2 ! ! R22 R(13,26) 1.5261 estimate D2E/DX2 ! ! R23 R(14,15) 1.5353 estimate D2E/DX2 ! ! R24 R(14,16) 1.506 estimate D2E/DX2 ! ! R25 R(14,35) 1.0929 estimate D2E/DX2 ! ! R26 R(15,46) 1.0916 estimate D2E/DX2 ! ! R27 R(15,47) 1.0928 estimate D2E/DX2 ! ! R28 R(15,48) 1.0924 estimate D2E/DX2 ! ! R29 R(17,18) 1.3659 estimate D2E/DX2 ! ! R30 R(17,36) 1.0796 estimate D2E/DX2 ! ! R31 R(18,20) 1.4746 estimate D2E/DX2 ! ! R32 R(19,23) 1.4364 estimate D2E/DX2 ! ! R33 R(20,21) 1.3991 estimate D2E/DX2 ! ! R34 R(20,25) 1.3987 estimate D2E/DX2 ! ! R35 R(21,22) 1.3855 estimate D2E/DX2 ! ! R36 R(21,37) 1.0849 estimate D2E/DX2 ! ! R37 R(22,23) 1.3988 estimate D2E/DX2 ! ! R38 R(22,38) 1.0841 estimate D2E/DX2 ! ! R39 R(23,24) 1.3983 estimate D2E/DX2 ! ! R40 R(24,25) 1.3861 estimate D2E/DX2 ! ! R41 R(24,39) 1.0841 estimate D2E/DX2 ! ! R42 R(25,40) 1.0837 estimate D2E/DX2 ! ! R43 R(26,27) 1.3933 estimate D2E/DX2 ! ! R44 R(26,31) 1.3946 estimate D2E/DX2 ! ! R45 R(27,28) 1.3858 estimate D2E/DX2 ! ! R46 R(27,41) 1.0817 estimate D2E/DX2 ! ! R47 R(28,29) 1.3855 estimate D2E/DX2 ! ! R48 R(29,30) 1.3903 estimate D2E/DX2 ! ! R49 R(29,42) 1.0832 estimate D2E/DX2 ! ! R50 R(30,31) 1.384 estimate D2E/DX2 ! ! R51 R(30,43) 1.0836 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4645 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.2201 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.5914 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.4482 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.7961 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2569 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2364 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2628 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.3548 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.533 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1109 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5575 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.8294 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.613 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.9992 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.4375 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.154 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3674 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.9218 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.8337 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9649 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4957 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.845 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.9018 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.1685 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.4108 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.1976 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.4579 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9974 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7782 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.118 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2154 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9032 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.563 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.442 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.9169 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5276 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.4366 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.6931 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.4963 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.8075 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.3747 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.1139 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4926 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.199 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.2681 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.5282 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.1856 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.7661 estimate D2E/DX2 ! ! A50 A(21,20,25) 119.0483 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.7361 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.1611 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0904 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.7696 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4577 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.7699 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.9356 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.1219 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.9422 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.8556 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.7633 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.381 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.6435 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2688 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0871 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1449 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6252 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.1923 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.9672 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5067 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5215 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7584 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9301 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.3114 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3055 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.1547 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5397 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2305 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5349 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2346 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.5088 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.4953 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.9929 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8883 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1833 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0749 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.3093 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4966 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0535 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.7602 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.7361 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.8808 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.4676 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2479 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5952 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.4925 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -175.8594 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.2283 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -92.7233 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 144.5502 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 27.2519 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 82.1002 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.6263 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.9246 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.2092 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.3926 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1311 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7259 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.4285 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.6633 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.37 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.745 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.7765 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -179.9639 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.8066 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.657 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.11 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.0039 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.1457 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 57.0873 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -65.9419 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.9085 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.1415 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -58.443 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 63.7009 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.1356 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -179.9766 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -57.8327 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 60.3308 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 59.5386 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -178.3176 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.1541 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.4554 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8369 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.4224 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.2853 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.6546 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6377 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2282 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.4982 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4817 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3089 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.9612 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.9812 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.2521 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.4779 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5422 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.3158 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.3628 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.7098 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.6116 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.2858 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.3928 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.8166 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 179.9873 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5973 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5988 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 161.7576 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -18.2597 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -19.0829 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 160.8998 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1869 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1039 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7959 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9132 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.389 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3439 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5941 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.673 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4188 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8066 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.304 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0837 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9733 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1676 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5813 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2244 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8283 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.071 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3664 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7344 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.019 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.7497 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8796 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1489 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.835 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.3836 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0055 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.2132 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.685 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.6732 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.4564 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0983 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9959 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1097 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7852 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.1009 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9954 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1119 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1094 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7741 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0062 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.9896 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8756 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1078 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.469 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0987 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.5148 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.885 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.986681 7.918630 6.657718 2 9 0 -2.051766 10.789049 2.837238 3 9 0 2.372357 9.543602 -0.034237 4 8 0 1.076394 8.401949 4.422133 5 7 0 1.122841 11.140815 5.099742 6 7 0 2.107756 10.872295 5.985475 7 7 0 2.772242 12.456473 4.511103 8 7 0 -0.500541 7.358497 6.481505 9 7 0 3.774680 4.293739 12.006769 10 6 0 3.068526 11.686205 5.591288 11 6 0 1.542270 12.079513 4.228348 12 6 0 -0.109883 10.390973 5.127253 13 6 0 -0.068473 9.167511 4.170142 14 6 0 -1.358325 8.301756 4.356324 15 6 0 -1.347927 7.082411 3.423471 16 6 0 -1.485809 7.848027 5.786684 17 6 0 -2.203641 7.240220 8.029919 18 6 0 -0.883435 7.015446 7.761287 19 6 0 2.991083 4.759291 11.290640 20 6 0 0.115298 6.444922 8.684101 21 6 0 -0.099955 6.431538 10.066465 22 6 0 0.837237 5.878034 10.923702 23 6 0 2.016759 5.333535 10.405104 24 6 0 2.247049 5.352893 9.026041 25 6 0 1.301490 5.905201 8.176250 26 6 0 0.037836 9.661275 2.730010 27 6 0 1.165111 9.360154 1.968486 28 6 0 1.278101 9.848019 0.676303 29 6 0 0.300947 10.640395 0.095749 30 6 0 -0.829108 10.948358 0.844784 31 6 0 -0.939638 10.457756 2.134154 32 1 0 4.017447 11.731083 6.105662 33 1 0 0.924364 12.448251 3.421890 34 1 0 0.975941 8.017683 5.308025 35 1 0 -2.222237 8.927363 4.118070 36 1 0 -2.751200 7.025430 8.935208 37 1 0 -0.998089 6.875644 10.482606 38 1 0 0.667253 5.872883 11.994368 39 1 0 3.164142 4.933972 8.627633 40 1 0 1.474281 5.918527 7.106544 41 1 0 1.952479 8.755740 2.398280 42 1 0 0.427000 11.005968 -0.916075 43 1 0 -1.625165 11.563741 0.442672 44 1 0 -0.941003 11.048780 4.867126 45 1 0 -0.236858 10.053389 6.156745 46 1 0 -0.453964 6.482942 3.605393 47 1 0 -2.231248 6.461783 3.593141 48 1 0 -1.345301 7.401346 2.378720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869234 0.000000 3 F 8.725943 5.419352 0.000000 4 O 4.662619 4.242113 4.779344 0.000000 5 N 5.449581 3.914178 5.519975 2.821825 0.000000 6 N 5.927001 5.217274 6.170281 3.100057 1.351549 7 N 7.639710 5.371516 5.413395 4.395791 2.190428 8 N 2.554543 5.239816 7.448699 2.795806 4.341724 9 N 9.352443 12.657678 13.210352 9.037967 10.080760 10 C 7.210924 5.882777 6.059862 4.015202 2.079605 11 C 6.612578 4.064182 5.028869 3.712017 1.347740 12 C 4.090326 3.028786 5.789692 2.420881 1.443131 13 C 4.032825 2.887814 4.876054 1.400109 2.485420 14 C 2.845126 2.995849 5.893827 2.437668 3.843060 15 C 3.720905 3.818144 5.643910 2.935275 5.038375 16 C 1.736750 4.203469 7.186344 2.955286 4.256688 17 C 1.719397 6.291358 9.553844 5.012421 5.904749 18 C 2.541112 6.312791 8.818274 4.112575 5.303549 19 C 8.196283 11.543323 12.309561 8.006958 9.085229 20 C 3.987520 7.599567 9.523946 4.787278 5.992844 21 C 4.707885 8.663671 10.854559 6.093012 6.952759 22 C 6.081529 9.892184 11.656303 6.978377 7.854740 23 C 6.764616 10.177825 11.261925 6.789359 7.916467 24 C 6.291573 9.291549 9.983305 5.644745 7.083764 25 C 4.974761 7.975045 9.044159 4.514179 6.075234 26 C 5.254656 2.376933 3.620069 2.351124 2.996983 27 C 6.426839 3.625571 2.345633 2.635605 3.602403 28 C 7.595277 4.079607 1.339751 4.020329 4.611100 29 C 7.827895 3.615677 2.347465 4.932500 5.095672 30 C 6.901056 2.343106 3.604913 4.786707 4.685276 31 C 5.576753 1.356802 4.062869 3.677713 3.676289 32 H 7.993583 6.957397 6.722332 4.750494 3.120743 33 H 6.803258 3.457184 4.741148 4.170870 2.136345 34 H 4.187345 4.790852 5.728714 0.970853 3.133515 35 H 2.837557 2.266157 6.223480 3.354025 4.129479 36 H 2.457686 7.199950 10.632167 6.075617 6.830475 37 H 4.435323 8.653128 11.361421 6.585015 7.187855 38 H 6.783520 10.743127 12.691292 7.993892 8.688759 39 H 7.114870 9.747630 9.843963 5.837104 7.425485 40 H 4.909383 7.374413 8.058440 3.678554 5.605627 41 H 6.575627 4.512317 2.591170 2.233534 3.697943 42 H 8.862687 4.503187 2.588545 5.974872 6.057428 43 H 7.332623 2.552662 4.504285 5.755993 5.423901 44 H 4.145945 2.328454 6.104693 3.357622 2.078950 45 H 3.517058 3.854116 6.737666 2.731440 2.036795 46 H 4.218121 4.656779 5.531965 2.586822 5.139569 47 H 3.476308 4.396457 6.621832 3.923260 5.950891 48 H 4.612107 3.490826 4.922662 3.322853 5.242072 6 7 8 9 10 6 N 0.000000 7 N 2.263832 0.000000 8 N 4.404093 6.370475 0.000000 9 N 9.072597 11.127449 7.628814 0.000000 10 C 1.319436 1.359374 5.679770 9.813542 0.000000 11 C 2.205594 1.317149 5.615851 11.229682 2.083688 12 C 2.426137 3.598969 3.344028 9.979671 3.463414 13 C 3.307219 4.359265 2.966751 9.996810 4.266642 14 C 4.612540 5.860650 2.478291 10.046952 5.707595 15 C 5.733134 6.858519 3.185256 10.377418 6.737908 16 C 4.701002 6.402802 1.301218 8.887922 5.959174 17 C 5.996654 8.021893 2.304805 7.761276 7.315015 18 C 5.193844 7.316587 1.379179 6.865118 6.491755 19 C 8.142104 10.259465 6.486531 1.159139 8.970549 20 C 5.554647 7.785371 2.462784 5.390620 6.764473 21 C 6.422522 8.683974 3.724468 4.831952 7.594604 22 C 7.137433 9.388372 4.869757 3.508788 8.194397 23 C 7.086555 9.276112 5.082509 2.595533 8.039618 24 C 6.303034 8.433347 4.248101 3.512863 7.251427 25 C 5.488313 7.649548 2.869067 4.835944 6.574531 26 C 4.043413 4.296790 4.434676 11.350449 4.633825 27 C 4.394468 4.316823 5.210410 11.543203 4.707249 28 C 5.470354 4.872595 6.562138 12.863219 5.544513 29 C 6.164999 5.375945 7.224342 13.936257 6.241327 30 C 5.920951 5.355934 6.690866 13.786542 6.185893 31 C 4.928603 4.839712 5.357021 12.557405 5.433805 32 H 2.097351 2.149266 6.298649 9.497162 1.080299 33 H 3.233577 2.145019 6.107143 12.178691 3.143952 34 H 3.144639 4.854342 1.997894 8.159281 4.232872 35 H 5.100863 6.128125 3.318343 10.939152 6.146036 36 H 6.863581 8.920613 3.346201 7.712570 8.171526 37 H 6.770796 9.001105 4.060728 5.636367 7.975202 38 H 7.948331 10.186947 5.827731 3.485678 8.975537 39 H 6.584879 8.584138 4.890203 3.493024 7.404133 40 H 5.118389 7.153024 2.522719 5.651900 6.172822 41 H 4.167959 4.339523 4.964103 10.749555 4.475320 42 H 7.104520 6.087560 8.299914 14.941917 7.055930 43 H 6.718293 6.056921 7.444217 14.688077 6.968069 44 H 3.252197 3.987047 4.051964 10.901502 4.123960 45 H 2.489409 4.187796 2.727167 9.137220 3.729798 46 H 5.611918 6.849218 3.006790 9.656975 6.589815 47 H 6.633463 7.862180 3.484550 10.562231 7.705503 48 H 6.081100 6.859703 4.189069 11.338904 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.527609 0.000000 13 C 3.328308 1.553910 0.000000 14 C 4.764586 2.552992 1.564581 0.000000 15 C 5.828558 3.922016 2.557765 1.535293 0.000000 16 C 5.431680 2.965568 2.522516 1.506005 2.487962 17 C 7.204342 4.768284 4.813655 3.916212 4.687911 18 C 6.634039 4.350942 4.265193 3.670679 4.363128 19 C 10.274273 8.906131 8.915984 8.919145 9.279884 20 C 7.323838 5.317254 5.274665 4.934476 5.497422 21 C 8.287348 6.330327 6.500243 6.138967 6.790467 22 C 9.153315 7.406921 7.566475 7.336578 7.904361 23 C 9.158912 7.612884 7.610671 7.535865 7.944991 24 C 8.292285 6.792490 6.594900 6.595511 6.877781 25 C 7.332533 5.604508 5.344938 5.235449 5.567238 26 C 3.218107 2.510190 1.526134 2.538199 3.008615 27 C 3.555860 3.558933 2.531033 3.631763 3.690590 28 C 4.203139 4.693853 3.805688 4.783746 4.700164 29 C 4.548661 5.054407 4.348165 5.135651 5.143128 30 C 4.283859 4.378071 3.848115 4.428937 4.675933 31 C 3.629823 3.106702 2.562988 3.124368 3.636206 32 H 3.126054 4.448374 5.197392 6.612064 7.588909 33 H 1.080810 2.865366 3.508399 4.824651 5.827139 34 H 4.240860 2.616142 1.925534 2.536776 3.134747 35 H 4.911184 2.760914 2.167737 1.092929 2.156556 36 H 8.132169 5.727474 5.872937 4.953311 5.687853 37 H 8.523463 6.467322 6.779679 6.300389 7.070822 38 H 9.979929 8.256776 8.521407 8.266928 8.887305 39 H 8.546516 7.262972 6.945637 7.073808 7.215113 40 H 6.800469 5.141006 4.643107 4.611632 4.783776 41 H 3.816397 3.791387 2.719062 3.873172 3.839756 42 H 5.372282 6.098219 5.430932 6.188565 6.113618 43 H 4.962863 5.061301 4.696727 5.101806 5.389280 44 H 2.763529 1.091392 2.187754 2.825105 4.240496 45 H 3.314995 1.090843 2.181679 2.750895 4.187120 46 H 5.974498 4.207987 2.770281 2.165606 1.091617 47 H 6.797192 4.721464 3.511622 2.174843 1.092805 48 H 5.800382 4.244828 2.821138 2.172976 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.432450 0.000000 18 C 2.226006 1.365881 0.000000 19 C 7.737983 6.616076 5.706002 0.000000 20 C 3.595452 2.537308 1.474636 4.231493 0.000000 21 C 4.716308 3.037595 2.503724 3.721496 1.399087 22 C 5.972133 4.413215 3.775617 2.454645 2.420407 23 C 6.318264 5.204683 4.269627 1.436397 2.795100 24 C 5.536547 4.935879 3.763458 2.456493 2.419465 25 C 4.153749 3.753616 2.485706 3.723877 1.398665 26 C 3.866862 6.242977 5.758724 10.297354 6.767727 27 C 4.888000 7.251454 6.576529 10.554841 7.395956 28 C 6.144523 8.543934 7.930492 11.895109 8.778269 29 C 6.586088 8.988059 8.561746 12.928643 9.560139 30 C 5.870748 8.201573 7.956680 12.728484 9.089980 31 C 4.522164 6.834492 6.596763 11.478863 7.753550 32 H 6.742826 7.910281 6.999784 8.748903 7.058230 33 H 5.706421 7.625086 7.184280 11.194135 8.024052 34 H 2.513585 4.257100 3.237322 7.104196 3.822587 35 H 2.119331 4.260207 4.326759 9.797821 5.698704 36 H 3.491573 1.079585 2.206068 6.607364 2.935448 37 H 4.820278 2.757162 2.727319 4.587522 2.158651 38 H 6.860919 5.082175 4.650705 2.671237 3.404372 39 H 6.179381 5.872745 4.633138 2.674335 3.403176 40 H 3.771887 4.015794 2.681556 4.599041 2.147699 41 H 4.911929 7.161389 6.311329 9.804304 6.944542 42 H 7.652347 10.056438 9.640442 13.949888 10.633141 43 H 6.510331 8.751788 8.648657 13.612079 9.856605 44 H 3.374496 5.109075 4.964601 9.812263 6.072938 45 H 2.561337 3.910363 3.495957 8.050090 4.419567 46 H 2.772398 4.817808 4.211824 8.596647 5.110654 47 H 2.699812 4.504634 4.415494 9.456358 5.605750 48 H 3.439983 5.718283 5.416112 10.257046 6.542624 21 22 23 24 25 21 C 0.000000 22 C 1.385479 0.000000 23 C 2.408478 1.398819 0.000000 24 C 2.784670 2.421665 1.398293 0.000000 25 C 2.411222 2.786532 2.409606 1.386099 0.000000 26 C 8.017092 9.060273 9.030644 7.942467 6.735462 27 C 8.703703 9.613977 9.386985 8.187662 7.105747 28 C 10.086948 10.998378 10.750616 9.532216 8.473226 29 C 10.830068 11.841126 11.721330 10.559124 9.419004 30 C 10.294306 11.404801 11.446611 10.378099 9.150042 31 C 8.935158 10.069126 10.168901 9.149465 7.890205 32 H 7.792698 8.221036 7.963452 7.234931 6.753122 33 H 9.022219 9.972589 10.028848 9.137839 8.096769 34 H 5.129928 6.011087 5.853902 4.747680 3.577049 35 H 6.790922 8.060733 8.391155 7.539200 6.165950 36 H 2.943051 4.259989 5.268447 5.271444 4.272614 37 H 1.084919 2.134997 3.387243 3.869273 3.398397 38 H 2.148840 1.084088 2.153560 3.402515 3.870572 39 H 3.868756 3.402598 2.153031 1.084105 2.148605 40 H 3.391538 3.870163 3.393670 2.145130 1.083654 41 H 8.271364 9.066850 8.707747 7.456095 6.475670 42 H 11.908790 12.909079 12.762168 11.580825 10.461975 43 H 11.012864 12.175495 12.301590 11.280199 10.019611 44 H 7.004242 8.159710 8.490087 7.739727 6.514252 45 H 5.331272 6.427375 6.738276 6.041301 4.863371 46 H 6.470967 7.455921 7.325413 6.160837 4.930328 47 H 6.815222 7.968280 8.106870 7.127495 5.813339 48 H 7.848110 8.949898 8.944391 7.828666 6.546396 26 27 28 29 30 26 C 0.000000 27 C 1.393320 0.000000 28 C 2.406417 1.385827 0.000000 29 C 2.822629 2.427538 1.385544 0.000000 30 C 2.441772 2.786038 2.383162 1.390295 0.000000 31 C 1.394590 2.379526 2.723137 2.393220 1.383973 32 H 5.613950 5.556379 6.366152 7.149897 7.195734 33 H 3.005306 3.421503 3.797971 3.836692 3.459164 34 H 3.198061 3.604238 4.989417 5.873845 5.636273 35 H 2.751957 4.035114 4.994570 5.047772 4.091409 36 H 7.295950 8.326082 9.613105 10.025947 9.194496 37 H 8.302748 9.129209 10.496649 11.124192 10.464376 38 H 10.028779 10.626723 12.011388 12.823435 12.341506 39 H 8.179434 8.242054 9.535652 10.656181 10.615631 40 H 5.935115 6.191932 7.538395 8.533698 8.355504 41 H 2.143804 1.081660 2.147804 3.403106 3.867577 42 H 3.905584 3.402088 2.144968 1.083199 2.163735 43 H 3.408352 3.869050 3.380420 2.163985 1.083558 44 H 2.729572 3.960971 4.891753 4.947247 4.025151 45 H 3.460018 4.470750 5.689686 6.113058 5.419286 46 H 3.333161 3.684999 4.785746 5.492896 5.263234 47 H 4.016278 4.751349 5.682435 6.008707 5.445073 48 H 2.672780 3.210512 3.970727 4.291099 3.898809 31 32 33 34 35 31 C 0.000000 32 H 6.478189 0.000000 33 H 3.015765 4.157418 0.000000 34 H 4.438114 4.865832 4.815610 0.000000 35 H 2.814798 7.123554 4.773093 3.531551 0.000000 36 H 7.830514 8.715738 8.562326 5.294582 5.205955 37 H 9.084690 8.239449 9.198015 5.654851 6.798192 38 H 10.992133 8.956515 10.806894 7.028701 8.928330 39 H 9.461420 7.299944 9.411735 5.031629 8.080619 40 H 7.152361 6.423026 7.517738 2.808820 5.625684 41 H 3.366149 5.182802 3.967296 3.156734 4.518339 42 H 3.387054 7.919715 4.598423 6.926081 6.056540 43 H 2.134072 7.996032 4.019726 6.558349 4.562404 44 H 2.796149 5.156136 2.743505 3.613394 2.589026 45 H 4.103493 4.573443 3.816180 2.517003 3.060369 46 H 4.266095 7.334020 6.125224 2.701669 3.060200 47 H 4.445751 8.551285 6.769417 3.955719 2.520856 48 H 3.092898 7.835546 5.631237 3.787989 2.474486 36 37 38 39 40 36 H 0.000000 37 H 2.343133 0.000000 38 H 4.729973 2.462584 0.000000 39 H 6.281725 4.953300 4.295453 0.000000 40 H 4.735392 4.292608 4.954210 2.477638 0.000000 41 H 8.237111 8.808912 10.101860 7.408028 5.517808 42 H 11.090240 12.207391 13.895532 11.638017 9.557263 43 H 9.694709 11.098277 13.079860 11.570864 9.267265 44 H 6.001121 6.996566 8.953992 8.269492 6.096563 45 H 4.817708 5.421311 7.236843 6.624237 4.574626 46 H 5.829109 6.909873 8.485529 6.380666 4.036676 47 H 5.396826 7.011183 8.906668 7.535950 5.135180 48 H 6.716055 8.128339 9.942196 8.091472 5.700975 41 42 43 44 45 41 H 0.000000 42 H 4.286673 0.000000 43 H 4.950637 2.523625 0.000000 44 H 4.441337 5.942952 4.506557 0.000000 45 H 4.539069 7.167489 6.071177 1.774751 0.000000 46 H 3.523308 6.455814 6.098281 4.761938 4.393703 47 H 4.918689 6.931733 6.026837 4.932374 4.842447 48 H 3.565125 5.195192 4.599145 4.433892 4.747152 46 47 48 46 H 0.000000 47 H 1.777452 0.000000 48 H 1.772759 1.772710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337007 0.0729680 0.0653804 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9035970234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8611509957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1108 587. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2364 79. Error on total polarization charges = 0.01045 SCF Done: E(RwB97XD) = -1794.99707692 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09424 -24.85294 -24.84266 -19.27777 -14.54672 Alpha occ. eigenvalues -- -14.48144 -14.47494 -14.46558 -14.44923 -10.39726 Alpha occ. eigenvalues -- -10.39333 -10.38839 -10.38705 -10.36939 -10.35699 Alpha occ. eigenvalues -- -10.35605 -10.35433 -10.35109 -10.34797 -10.34557 Alpha occ. eigenvalues -- -10.33989 -10.33335 -10.33282 -10.33149 -10.33097 Alpha occ. eigenvalues -- -10.32384 -10.32365 -10.32133 -10.32095 -10.31795 Alpha occ. eigenvalues -- -10.29602 -8.11382 -6.06290 -6.05918 -6.05616 Alpha occ. eigenvalues -- -1.33816 -1.33347 -1.19108 -1.14692 -1.09076 Alpha occ. eigenvalues -- -1.02065 -1.01293 -0.98671 -0.98489 -0.95046 Alpha occ. eigenvalues -- -0.93049 -0.91666 -0.90451 -0.88079 -0.87017 Alpha occ. eigenvalues -- -0.85991 -0.84304 -0.83377 -0.77527 -0.75990 Alpha occ. eigenvalues -- -0.74411 -0.73190 -0.72633 -0.72344 -0.70295 Alpha occ. eigenvalues -- -0.69184 -0.68767 -0.65749 -0.65629 -0.63839 Alpha occ. eigenvalues -- -0.63258 -0.63023 -0.61552 -0.60949 -0.59511 Alpha occ. eigenvalues -- -0.58357 -0.57369 -0.57066 -0.56268 -0.55905 Alpha occ. eigenvalues -- -0.55241 -0.55060 -0.53988 -0.53395 -0.53280 Alpha occ. eigenvalues -- -0.52520 -0.52289 -0.52135 -0.51369 -0.51264 Alpha occ. eigenvalues -- -0.50522 -0.49782 -0.49361 -0.48735 -0.47300 Alpha occ. eigenvalues -- -0.47026 -0.46724 -0.46468 -0.45771 -0.45357 Alpha occ. eigenvalues -- -0.44752 -0.44678 -0.44252 -0.43136 -0.42684 Alpha occ. eigenvalues -- -0.42328 -0.42126 -0.38717 -0.38238 -0.37440 Alpha occ. eigenvalues -- -0.37077 -0.36835 -0.36676 -0.35119 -0.34511 Alpha occ. eigenvalues -- -0.34241 -0.32135 -0.30768 Alpha virt. eigenvalues -- -0.00247 0.03321 0.04447 0.05100 0.06439 Alpha virt. eigenvalues -- 0.07889 0.08338 0.10397 0.10588 0.12662 Alpha virt. eigenvalues -- 0.15396 0.16260 0.17375 0.17652 0.18088 Alpha virt. eigenvalues -- 0.19393 0.20133 0.20864 0.20964 0.21745 Alpha virt. eigenvalues -- 0.22518 0.22728 0.23124 0.23575 0.24532 Alpha virt. eigenvalues -- 0.24676 0.24826 0.25429 0.25630 0.25863 Alpha virt. eigenvalues -- 0.26238 0.27026 0.27374 0.28063 0.28947 Alpha virt. eigenvalues -- 0.29956 0.30312 0.30699 0.31276 0.32139 Alpha virt. eigenvalues -- 0.32463 0.33386 0.34109 0.34446 0.35670 Alpha virt. eigenvalues -- 0.36265 0.37467 0.37867 0.38111 0.39239 Alpha virt. eigenvalues -- 0.40286 0.40563 0.41673 0.42546 0.44053 Alpha virt. eigenvalues -- 0.44636 0.46465 0.46884 0.47410 0.48066 Alpha virt. eigenvalues -- 0.50897 0.51420 0.52434 0.54178 0.55463 Alpha virt. eigenvalues -- 0.56665 0.57112 0.57639 0.58272 0.59003 Alpha virt. eigenvalues -- 0.59534 0.60553 0.60828 0.60957 0.61815 Alpha virt. eigenvalues -- 0.61909 0.62685 0.62762 0.63671 0.64124 Alpha virt. eigenvalues -- 0.64441 0.64976 0.65355 0.65967 0.66120 Alpha virt. eigenvalues -- 0.66344 0.66586 0.66866 0.67447 0.67587 Alpha virt. eigenvalues -- 0.67995 0.68533 0.68929 0.69738 0.70181 Alpha virt. eigenvalues -- 0.71303 0.71499 0.72728 0.72974 0.73257 Alpha virt. eigenvalues -- 0.73608 0.74338 0.74616 0.75494 0.76610 Alpha virt. eigenvalues -- 0.77966 0.78096 0.78462 0.79690 0.80251 Alpha virt. eigenvalues -- 0.80720 0.81604 0.82141 0.83183 0.84673 Alpha virt. eigenvalues -- 0.84879 0.85640 0.86103 0.86431 0.86802 Alpha virt. eigenvalues -- 0.87229 0.87511 0.87979 0.88477 0.89315 Alpha virt. eigenvalues -- 0.89990 0.90212 0.90479 0.90884 0.91707 Alpha virt. eigenvalues -- 0.91893 0.92444 0.92845 0.93428 0.94224 Alpha virt. eigenvalues -- 0.94688 0.94984 0.95988 0.96247 0.96564 Alpha virt. eigenvalues -- 0.97142 0.97560 0.98257 0.98863 0.99765 Alpha virt. eigenvalues -- 1.00324 1.00525 1.01672 1.02251 1.02469 Alpha virt. eigenvalues -- 1.03707 1.04298 1.04494 1.06057 1.07044 Alpha virt. eigenvalues -- 1.07802 1.08810 1.09714 1.09946 1.10463 Alpha virt. eigenvalues -- 1.12067 1.13457 1.14660 1.16188 1.18006 Alpha virt. eigenvalues -- 1.18352 1.18769 1.19182 1.19830 1.21198 Alpha virt. eigenvalues -- 1.21718 1.23282 1.24467 1.25217 1.26002 Alpha virt. eigenvalues -- 1.26836 1.27795 1.28430 1.28864 1.30112 Alpha virt. eigenvalues -- 1.30685 1.31513 1.32769 1.34624 1.35248 Alpha virt. eigenvalues -- 1.36229 1.37137 1.37312 1.38889 1.39101 Alpha virt. eigenvalues -- 1.41046 1.41501 1.42605 1.43305 1.43976 Alpha virt. eigenvalues -- 1.44543 1.44934 1.45303 1.45891 1.46068 Alpha virt. eigenvalues -- 1.46532 1.47339 1.48662 1.49036 1.50397 Alpha virt. eigenvalues -- 1.51142 1.51442 1.52247 1.53750 1.55061 Alpha virt. eigenvalues -- 1.55157 1.56563 1.57683 1.58291 1.58473 Alpha virt. eigenvalues -- 1.59324 1.59876 1.60514 1.61918 1.62507 Alpha virt. eigenvalues -- 1.63655 1.65311 1.67768 1.68717 1.70725 Alpha virt. eigenvalues -- 1.71981 1.74573 1.75450 1.76219 1.77693 Alpha virt. eigenvalues -- 1.78127 1.81884 1.83329 1.83582 1.84347 Alpha virt. eigenvalues -- 1.84938 1.85467 1.86444 1.87330 1.88209 Alpha virt. eigenvalues -- 1.88376 1.88789 1.90044 1.90454 1.91378 Alpha virt. eigenvalues -- 1.91703 1.92560 1.93505 1.94420 1.95240 Alpha virt. eigenvalues -- 1.95584 1.96712 1.97071 1.98173 1.99153 Alpha virt. eigenvalues -- 2.00063 2.00475 2.01031 2.01710 2.01881 Alpha virt. eigenvalues -- 2.02585 2.02755 2.03253 2.03915 2.04622 Alpha virt. eigenvalues -- 2.04820 2.05287 2.05648 2.06654 2.07117 Alpha virt. eigenvalues -- 2.08807 2.09325 2.10210 2.11556 2.13451 Alpha virt. eigenvalues -- 2.13736 2.14675 2.15102 2.15713 2.16361 Alpha virt. eigenvalues -- 2.17779 2.18382 2.18522 2.19569 2.19818 Alpha virt. eigenvalues -- 2.20344 2.22035 2.22904 2.23884 2.24426 Alpha virt. eigenvalues -- 2.25228 2.26418 2.29454 2.30966 2.31019 Alpha virt. eigenvalues -- 2.31530 2.32543 2.33422 2.35100 2.35168 Alpha virt. eigenvalues -- 2.36052 2.36327 2.37112 2.37824 2.38462 Alpha virt. eigenvalues -- 2.39172 2.40552 2.40874 2.41484 2.42040 Alpha virt. eigenvalues -- 2.43540 2.43624 2.44445 2.45065 2.45738 Alpha virt. eigenvalues -- 2.47811 2.48149 2.48792 2.48995 2.49839 Alpha virt. eigenvalues -- 2.50116 2.51943 2.52957 2.53210 2.54335 Alpha virt. eigenvalues -- 2.55942 2.57175 2.57482 2.58030 2.58631 Alpha virt. eigenvalues -- 2.59270 2.59893 2.60636 2.61428 2.62501 Alpha virt. eigenvalues -- 2.64206 2.65486 2.65992 2.66229 2.67308 Alpha virt. eigenvalues -- 2.67488 2.68299 2.69836 2.70825 2.71394 Alpha virt. eigenvalues -- 2.71983 2.73049 2.73711 2.74214 2.74399 Alpha virt. eigenvalues -- 2.75047 2.77430 2.77798 2.78933 2.79095 Alpha virt. eigenvalues -- 2.80555 2.81776 2.83347 2.83971 2.84223 Alpha virt. eigenvalues -- 2.86063 2.86228 2.88432 2.89929 2.90573 Alpha virt. eigenvalues -- 2.91706 2.91897 2.93479 2.94780 2.96853 Alpha virt. eigenvalues -- 2.98146 2.99723 3.00471 3.01761 3.03102 Alpha virt. eigenvalues -- 3.04704 3.05820 3.10856 3.12640 3.14116 Alpha virt. eigenvalues -- 3.14783 3.15508 3.16927 3.17777 3.21815 Alpha virt. eigenvalues -- 3.23204 3.25960 3.26493 3.27877 3.30160 Alpha virt. eigenvalues -- 3.32144 3.33960 3.34776 3.38366 3.42054 Alpha virt. eigenvalues -- 3.44828 3.45492 3.47324 3.48379 3.54822 Alpha virt. eigenvalues -- 3.55907 3.56861 3.57334 3.58048 3.60291 Alpha virt. eigenvalues -- 3.61522 3.65827 3.67279 3.85964 3.88189 Alpha virt. eigenvalues -- 3.92704 4.04149 4.12131 4.14239 4.14837 Alpha virt. eigenvalues -- 4.18608 4.20116 4.21761 4.23950 4.24474 Alpha virt. eigenvalues -- 4.27153 4.31196 4.34298 4.35277 4.39343 Alpha virt. eigenvalues -- 4.42466 4.47074 4.49357 4.51226 4.52731 Alpha virt. eigenvalues -- 4.54503 4.56124 4.61728 4.72360 4.73083 Alpha virt. eigenvalues -- 4.77260 4.84250 4.95304 4.99706 5.40606 Alpha virt. eigenvalues -- 5.84736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.287972 -0.000069 0.000000 -0.000344 -0.000012 -0.000003 2 F -0.000069 9.103663 0.000000 0.000018 -0.000052 -0.000001 3 F 0.000000 0.000000 9.096757 0.000000 0.000000 0.000000 4 O -0.000344 0.000018 0.000000 8.234568 -0.002384 0.002845 5 N -0.000012 -0.000052 0.000000 -0.002384 6.705209 0.295926 6 N -0.000003 -0.000001 0.000000 0.002845 0.295926 6.769945 7 N 0.000000 0.000000 0.000000 -0.000075 -0.077634 -0.069569 8 N -0.082368 0.000000 0.000000 -0.015479 0.000005 -0.000042 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000354 -0.121662 0.485601 11 C 0.000000 0.000033 -0.000001 0.000914 0.390260 -0.105129 12 C 0.001323 -0.006244 0.000000 -0.057747 0.241465 -0.050468 13 C 0.001273 0.002469 -0.000031 0.231742 -0.052912 -0.002301 14 C -0.053851 -0.007715 0.000000 -0.048151 0.003838 -0.000003 15 C 0.000399 -0.000111 0.000000 -0.005211 -0.000090 0.000000 16 C 0.323217 0.000280 0.000000 -0.009101 0.000048 -0.000040 17 C 0.312783 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078309 0.000000 0.000000 0.000447 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003354 0.000000 0.000000 0.000080 0.000000 -0.000003 21 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 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 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000188 -0.061170 0.003471 -0.052303 -0.004194 0.000061 27 C 0.000003 0.002725 -0.037164 -0.007178 0.000616 0.000027 28 C 0.000000 -0.000072 0.284685 0.000828 -0.000016 0.000001 29 C 0.000000 0.002875 -0.042350 -0.000004 0.000017 0.000000 30 C -0.000001 -0.042461 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.281166 0.000107 0.002824 -0.001060 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.004941 -0.045385 33 H 0.000000 -0.000116 -0.000001 0.000033 -0.041349 0.002847 34 H 0.000827 0.000001 0.000000 0.290081 -0.000711 0.002772 35 H -0.002096 0.016102 0.000000 0.003265 0.000002 -0.000002 36 H -0.026333 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 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 0.000038 0.000000 0.000000 0.000091 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000817 0.015485 -0.000047 0.000010 42 H 0.000000 -0.000016 -0.001006 0.000000 0.000000 0.000000 43 H 0.000000 -0.000088 -0.000015 0.000000 0.000000 0.000000 44 H 0.000119 0.013744 0.000000 0.003112 -0.032256 0.002645 45 H -0.000971 0.000121 0.000000 -0.002158 -0.033875 0.005081 46 H 0.000127 -0.000005 0.000000 0.011496 -0.000002 0.000000 47 H 0.002349 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000210 0.000061 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082368 0.000000 0.000000 0.000000 0.001323 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006244 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000075 -0.015479 0.000000 0.000354 0.000914 -0.057747 5 N -0.077634 0.000005 0.000000 -0.121662 0.390260 0.241465 6 N -0.069569 -0.000042 0.000000 0.485601 -0.105129 -0.050468 7 N 6.748960 0.000000 0.000000 0.461475 0.517033 0.005611 8 N 0.000000 6.926543 0.000000 0.000000 -0.000003 -0.005881 9 N 0.000000 0.000000 6.694144 0.000000 0.000000 0.000000 10 C 0.461475 0.000000 0.000000 4.701476 -0.124386 0.007947 11 C 0.517033 -0.000003 0.000000 -0.124386 4.689165 -0.035970 12 C 0.005611 -0.005881 0.000000 0.007947 -0.035970 5.046221 13 C 0.000073 -0.002378 0.000000 0.000256 -0.004579 0.341382 14 C 0.000000 -0.060435 0.000000 0.000005 0.000140 -0.068138 15 C 0.000000 -0.004142 0.000000 0.000000 -0.000001 0.004820 16 C 0.000000 0.424741 0.000000 0.000001 -0.000009 -0.007250 17 C 0.000000 -0.103163 0.000000 0.000000 0.000000 -0.000081 18 C 0.000000 0.432756 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.518673 -0.018836 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.018836 0.515895 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.546527 -0.025724 -0.024999 47 H 0.000000 -0.000001 -0.000002 -0.025724 0.548744 -0.025104 48 H -0.000001 -0.000005 -0.000002 -0.024999 -0.025104 0.548139 Mulliken charges: 1 1 S 0.310759 2 F -0.305124 3 F -0.306846 4 O -0.598053 5 N -0.274074 6 N -0.294798 7 N -0.519029 8 N -0.516558 9 N -0.516927 10 C 0.178408 11 C 0.267214 12 C -0.105902 13 C 0.265230 14 C -0.153511 15 C -0.356713 16 C 0.071176 17 C -0.385730 18 C 0.258253 19 C 0.269372 20 C 0.073079 21 C -0.158135 22 C -0.120274 23 C 0.045025 24 C -0.117664 25 C -0.148241 26 C -0.037678 27 C -0.191718 28 C 0.361597 29 C -0.189711 30 C -0.180856 31 C 0.325637 32 H 0.164206 33 H 0.186347 34 H 0.348994 35 H 0.159050 36 H 0.207434 37 H 0.160800 38 H 0.176338 39 H 0.175347 40 H 0.164942 41 H 0.175790 42 H 0.173735 43 H 0.176954 44 H 0.176788 45 H 0.173885 46 H 0.145069 47 H 0.143468 48 H 0.142647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310759 2 F -0.305124 3 F -0.306846 4 O -0.249059 5 N -0.274074 6 N -0.294798 7 N -0.519029 8 N -0.516558 9 N -0.516927 10 C 0.342614 11 C 0.453561 12 C 0.244771 13 C 0.265230 14 C 0.005538 15 C 0.074470 16 C 0.071176 17 C -0.178296 18 C 0.258253 19 C 0.269372 20 C 0.073079 21 C 0.002666 22 C 0.056064 23 C 0.045025 24 C 0.057683 25 C 0.016701 26 C -0.037678 27 C -0.015928 28 C 0.361597 29 C -0.015977 30 C -0.003901 31 C 0.325637 Electronic spatial extent (au): = 99839.6190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0445 Y= 0.8605 Z= -3.0712 Tot= 11.4958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1377 YY= -188.3330 ZZ= -228.9873 XY= -90.6097 XZ= -83.7530 YZ= -6.4226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3483 YY= 17.1530 ZZ= -23.5013 XY= -90.6097 XZ= -83.7530 YZ= -6.4226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.2354 YYY= -4945.5314 ZZZ= -3840.3028 XYY= -939.7951 XXY= -1663.3320 XXZ= -1199.0004 XZZ= -941.9514 YZZ= -1534.4755 YYZ= -1176.5817 XYZ= -523.1616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4094.2357 YYYY= -90786.5153 ZZZZ= -57953.4918 XXXY= -2158.0168 XXXZ= -2758.5192 YYYX= -10994.3221 YYYZ= -26586.5462 ZZZX= -11851.0876 ZZZY= -23557.5331 XXYY= -15967.7956 XXZZ= -10755.0643 YYZZ= -21286.2814 XXYZ= -8370.4171 YYXZ= -4631.3713 ZZXY= -5102.1393 N-N= 3.126861150996D+03 E-N=-1.045432701717D+04 KE= 1.781681761386D+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 0.001050420 -0.000592877 0.000558361 2 9 0.001539789 -0.000470694 -0.000720529 3 9 0.003253096 -0.000892744 -0.001703264 4 8 0.003600569 0.000125726 0.000808452 5 7 0.001423573 0.002056275 -0.002292072 6 7 0.000772307 0.001451354 -0.001398999 7 7 0.002960961 0.000091467 0.001265727 8 7 0.002269816 0.000139294 -0.000647134 9 7 0.001217758 -0.000617231 0.001010577 10 6 0.002903005 0.000141882 0.001786696 11 6 -0.005696389 -0.002822778 -0.000078731 12 6 -0.003019823 -0.001015918 -0.000133152 13 6 -0.002394172 0.000706940 -0.000950126 14 6 -0.000053489 0.000477216 0.000114002 15 6 0.000196138 0.000225083 -0.000170780 16 6 -0.001932725 0.000503647 0.000313245 17 6 -0.000162416 -0.000058758 -0.000099979 18 6 -0.000559434 0.000332483 -0.000132269 19 6 -0.001770027 0.000964559 -0.001645041 20 6 -0.000375506 0.000014826 -0.000270327 21 6 -0.000858081 0.000637776 0.000957811 22 6 -0.000152977 -0.000044373 0.001645755 23 6 -0.000342394 0.000183407 -0.000240671 24 6 0.001757155 -0.000679300 -0.000817393 25 6 0.000552034 -0.000103106 -0.000361145 26 6 -0.000197497 0.000230145 0.000560081 27 6 0.000671960 0.000226558 -0.000436473 28 6 -0.003891049 0.000978617 0.002253230 29 6 0.000498274 -0.000090890 -0.000387189 30 6 -0.000182410 0.000048246 -0.000044625 31 6 -0.001156884 0.000363658 0.000486221 32 1 0.000406362 0.000031737 0.000258822 33 1 -0.000285924 -0.000001068 0.000423791 34 1 -0.001746685 -0.001593105 0.000680940 35 1 0.000386585 -0.000398501 0.000170132 36 1 -0.000396997 0.000225646 0.000037322 37 1 0.000255322 -0.000408312 0.000193517 38 1 -0.000584155 0.000243320 -0.000164592 39 1 -0.000164273 0.000029678 -0.000495879 40 1 0.000373535 -0.000322225 0.000103645 41 1 -0.000033339 -0.000246703 -0.000471088 42 1 -0.000409089 0.000163167 -0.000048520 43 1 0.000268150 -0.000015975 -0.000211984 44 1 0.000587558 -0.000304669 0.000607520 45 1 -0.000536405 0.000194087 -0.000353135 46 1 -0.000025352 -0.000448426 0.000080997 47 1 0.000233902 0.000382889 0.000034777 48 1 -0.000250780 -0.000042030 -0.000076523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696389 RMS 0.001160222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004890213 RMS 0.000738158 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 0.00299 0.00420 0.00687 Eigenvalues --- 0.01101 0.01121 0.01243 0.01447 0.01607 Eigenvalues --- 0.01607 0.01690 0.01701 0.01711 0.01796 Eigenvalues --- 0.02024 0.02105 0.02108 0.02157 0.02163 Eigenvalues --- 0.02181 0.02192 0.02192 0.02206 0.02217 Eigenvalues --- 0.02220 0.02221 0.02231 0.02244 0.02251 Eigenvalues --- 0.02261 0.02262 0.02273 0.02278 0.02375 Eigenvalues --- 0.02459 0.02521 0.02554 0.04005 0.04290 Eigenvalues --- 0.04668 0.04993 0.05389 0.05576 0.05637 Eigenvalues --- 0.05799 0.05925 0.07321 0.09478 0.12797 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16294 Eigenvalues --- 0.16635 0.17302 0.17830 0.22000 0.22012 Eigenvalues --- 0.22381 0.22970 0.23132 0.23499 0.23683 Eigenvalues --- 0.23963 0.24000 0.24599 0.24917 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26448 0.27321 0.28940 Eigenvalues --- 0.29783 0.31122 0.31755 0.32951 0.34476 Eigenvalues --- 0.34490 0.34542 0.34626 0.34652 0.34715 Eigenvalues --- 0.35191 0.35407 0.35503 0.35505 0.35556 Eigenvalues --- 0.35568 0.35611 0.35795 0.35897 0.35958 Eigenvalues --- 0.36045 0.39159 0.40084 0.41988 0.42571 Eigenvalues --- 0.42993 0.43294 0.45602 0.45830 0.45838 Eigenvalues --- 0.46809 0.46874 0.46939 0.47120 0.47504 Eigenvalues --- 0.47919 0.48061 0.48246 0.49598 0.51788 Eigenvalues --- 0.53203 0.53599 0.54052 0.57261 0.58630 Eigenvalues --- 0.62002 0.64055 1.28359 RFO step: Lambda=-8.54060019D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05713467 RMS(Int)= 0.00069781 Iteration 2 RMS(Cart)= 0.00119680 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00058 0.00000 -0.00186 -0.00186 3.28013 R2 3.24919 -0.00082 0.00000 -0.00259 -0.00259 3.24660 R3 2.56398 -0.00175 0.00000 -0.00326 -0.00326 2.56072 R4 2.53176 0.00376 0.00000 0.00656 0.00656 2.53832 R5 2.64582 0.00259 0.00000 0.00566 0.00566 2.65148 R6 1.83465 0.00143 0.00000 0.00269 0.00269 1.83734 R7 2.55406 0.00182 0.00000 0.00298 0.00298 2.55704 R8 2.54686 -0.00304 0.00000 -0.00570 -0.00570 2.54116 R9 2.72712 0.00262 0.00000 0.00668 0.00668 2.73380 R10 2.49337 0.00033 0.00000 0.00058 0.00058 2.49395 R11 2.56884 0.00018 0.00000 0.00069 0.00069 2.56953 R12 2.48905 0.00489 0.00000 0.00795 0.00795 2.49700 R13 2.45895 0.00089 0.00000 0.00140 0.00140 2.46034 R14 2.60627 0.00052 0.00000 0.00116 0.00116 2.60743 R15 2.19046 0.00170 0.00000 0.00132 0.00132 2.19178 R16 2.04147 0.00048 0.00000 0.00134 0.00134 2.04281 R17 2.04243 -0.00015 0.00000 -0.00042 -0.00042 2.04201 R18 2.93646 -0.00009 0.00000 -0.00033 -0.00033 2.93614 R19 2.06243 -0.00078 0.00000 -0.00223 -0.00223 2.06020 R20 2.06140 -0.00033 0.00000 -0.00095 -0.00095 2.06044 R21 2.95663 -0.00091 0.00000 -0.00341 -0.00341 2.95322 R22 2.88398 0.00080 0.00000 0.00269 0.00269 2.88666 R23 2.90128 -0.00002 0.00000 -0.00005 -0.00005 2.90123 R24 2.84594 -0.00019 0.00000 -0.00061 -0.00061 2.84533 R25 2.06534 -0.00057 0.00000 -0.00165 -0.00165 2.06369 R26 2.06286 0.00024 0.00000 0.00069 0.00069 2.06354 R27 2.06510 -0.00040 0.00000 -0.00116 -0.00116 2.06395 R28 2.06424 0.00006 0.00000 0.00017 0.00017 2.06441 R29 2.58114 0.00021 0.00000 0.00039 0.00039 2.58153 R30 2.04012 0.00019 0.00000 0.00052 0.00052 2.04064 R31 2.78666 -0.00007 0.00000 -0.00020 -0.00020 2.78645 R32 2.71440 -0.00090 0.00000 -0.00225 -0.00225 2.71215 R33 2.64389 0.00117 0.00000 0.00255 0.00255 2.64644 R34 2.64309 0.00135 0.00000 0.00292 0.00292 2.64602 R35 2.61818 -0.00017 0.00000 -0.00034 -0.00034 2.61783 R36 2.05020 -0.00030 0.00000 -0.00086 -0.00086 2.04934 R37 2.64339 0.00113 0.00000 0.00248 0.00248 2.64587 R38 2.04863 -0.00007 0.00000 -0.00020 -0.00020 2.04843 R39 2.64239 0.00092 0.00000 0.00199 0.00199 2.64438 R40 2.61935 -0.00032 0.00000 -0.00067 -0.00067 2.61867 R41 2.04866 0.00003 0.00000 0.00009 0.00009 2.04875 R42 2.04781 -0.00005 0.00000 -0.00013 -0.00013 2.04768 R43 2.63299 0.00070 0.00000 0.00153 0.00153 2.63452 R44 2.63539 0.00013 0.00000 0.00032 0.00032 2.63571 R45 2.61883 -0.00016 0.00000 -0.00035 -0.00035 2.61848 R46 2.04404 -0.00007 0.00000 -0.00021 -0.00021 2.04384 R47 2.61830 -0.00013 0.00000 -0.00031 -0.00031 2.61799 R48 2.62728 -0.00023 0.00000 -0.00051 -0.00051 2.62676 R49 2.04695 0.00005 0.00000 0.00015 0.00015 2.04710 R50 2.61533 0.00033 0.00000 0.00069 0.00069 2.61602 R51 2.04763 -0.00013 0.00000 -0.00036 -0.00036 2.04727 A1 1.56145 0.00033 0.00000 0.00082 0.00083 1.56228 A2 1.87134 -0.00165 0.00000 -0.01026 -0.01026 1.86109 A3 1.91273 -0.00053 0.00000 -0.00296 -0.00296 1.90977 A4 2.10222 0.00178 0.00000 0.00761 0.00761 2.10983 A5 2.26537 -0.00125 0.00000 -0.00451 -0.00451 2.26086 A6 1.78472 0.00240 0.00000 0.00895 0.00896 1.79367 A7 1.78436 0.00098 0.00000 0.00580 0.00580 1.79016 A8 1.95936 -0.00102 0.00000 -0.00355 -0.00354 1.95581 A9 2.01332 -0.00247 0.00000 -0.01021 -0.01021 2.00312 A10 2.12115 0.00122 0.00000 0.00502 0.00501 2.12616 A11 2.14869 0.00125 0.00000 0.00520 0.00520 2.15389 A12 1.92959 -0.00038 0.00000 -0.00155 -0.00156 1.92803 A13 2.14378 -0.00015 0.00000 -0.00134 -0.00134 2.14243 A14 2.20981 0.00053 0.00000 0.00289 0.00289 2.21270 A15 1.95475 -0.00100 0.00000 -0.00401 -0.00401 1.95074 A16 1.91005 -0.00015 0.00000 -0.00366 -0.00366 1.90639 A17 1.85274 0.00083 0.00000 0.00740 0.00741 1.86014 A18 1.92627 0.00073 0.00000 0.00340 0.00339 1.92966 A19 1.91850 -0.00001 0.00000 0.00055 0.00056 1.91906 A20 1.89951 -0.00041 0.00000 -0.00365 -0.00364 1.89586 A21 1.91925 -0.00002 0.00000 -0.00418 -0.00423 1.91502 A22 1.92851 -0.00069 0.00000 -0.00806 -0.00811 1.92040 A23 1.86480 0.00052 0.00000 0.00775 0.00777 1.87257 A24 1.91815 -0.00022 0.00000 -0.00435 -0.00439 1.91375 A25 1.90535 -0.00017 0.00000 0.00216 0.00217 1.90752 A26 1.92703 0.00062 0.00000 0.00709 0.00710 1.93413 A27 1.94076 0.00053 0.00000 0.00123 0.00121 1.94197 A28 1.92785 -0.00147 0.00000 -0.01136 -0.01136 1.91650 A29 1.88491 0.00045 0.00000 0.00540 0.00541 1.89032 A30 1.91599 0.00062 0.00000 0.00125 0.00123 1.91722 A31 1.90447 -0.00046 0.00000 0.00040 0.00039 1.90486 A32 1.88872 0.00033 0.00000 0.00334 0.00335 1.89206 A33 1.91817 0.00044 0.00000 0.00359 0.00359 1.92176 A34 1.92969 -0.00046 0.00000 -0.00410 -0.00410 1.92559 A35 1.92758 0.00012 0.00000 0.00115 0.00115 1.92872 A36 1.90096 -0.00009 0.00000 -0.00139 -0.00139 1.89957 A37 1.89416 -0.00001 0.00000 0.00241 0.00240 1.89656 A38 1.89258 -0.00001 0.00000 -0.00165 -0.00165 1.89092 A39 1.98432 0.00036 0.00000 0.00162 0.00160 1.98592 A40 2.13796 0.00112 0.00000 0.00441 0.00439 2.14235 A41 2.16085 -0.00147 0.00000 -0.00591 -0.00593 2.15491 A42 1.92640 -0.00018 0.00000 -0.00106 -0.00107 1.92533 A43 2.11384 -0.00031 0.00000 -0.00192 -0.00192 2.11192 A44 2.24262 0.00050 0.00000 0.00311 0.00311 2.24573 A45 1.99315 0.00051 0.00000 0.00218 0.00218 1.99533 A46 2.08162 -0.00025 0.00000 -0.00104 -0.00104 2.08058 A47 2.20833 -0.00026 0.00000 -0.00111 -0.00111 2.20723 A48 2.11509 -0.00033 0.00000 -0.00138 -0.00138 2.11371 A49 2.09031 -0.00018 0.00000 -0.00080 -0.00080 2.08952 A50 2.07778 0.00051 0.00000 0.00217 0.00217 2.07996 A51 2.10724 -0.00034 0.00000 -0.00132 -0.00132 2.10592 A52 2.09721 0.00053 0.00000 0.00297 0.00297 2.10017 A53 2.07852 -0.00020 0.00000 -0.00157 -0.00158 2.07694 A54 2.09037 -0.00059 0.00000 -0.00247 -0.00247 2.08790 A55 2.10238 -0.00037 0.00000 -0.00288 -0.00288 2.09950 A56 2.09038 0.00096 0.00000 0.00536 0.00536 2.09574 A57 2.09327 -0.00044 0.00000 -0.00185 -0.00185 2.09143 A58 2.09652 -0.00083 0.00000 -0.00341 -0.00341 2.09311 A59 2.09339 0.00128 0.00000 0.00525 0.00525 2.09864 A60 2.09188 -0.00091 0.00000 -0.00399 -0.00399 2.08788 A61 2.09026 0.00098 0.00000 0.00527 0.00527 2.09553 A62 2.10104 -0.00007 0.00000 -0.00128 -0.00128 2.09976 A63 2.10563 0.00006 0.00000 0.00038 0.00038 2.10600 A64 2.08163 0.00047 0.00000 0.00292 0.00292 2.08455 A65 2.09592 -0.00053 0.00000 -0.00330 -0.00330 2.09262 A66 2.09692 0.00078 0.00000 0.00307 0.00307 2.09999 A67 2.14021 -0.00010 0.00000 -0.00041 -0.00042 2.13979 A68 2.04539 -0.00068 0.00000 -0.00252 -0.00251 2.04288 A69 2.09382 0.00005 0.00000 0.00029 0.00029 2.09411 A70 2.08578 0.00035 0.00000 0.00222 0.00220 2.08799 A71 2.10350 -0.00040 0.00000 -0.00242 -0.00243 2.10107 A72 2.07273 -0.00065 0.00000 -0.00253 -0.00253 2.07019 A73 2.07572 0.00014 0.00000 0.00059 0.00059 2.07631 A74 2.13474 0.00051 0.00000 0.00194 0.00194 2.13668 A75 2.06482 -0.00036 0.00000 -0.00179 -0.00179 2.06303 A76 2.09709 0.00063 0.00000 0.00366 0.00366 2.10075 A77 2.12127 -0.00026 0.00000 -0.00187 -0.00187 2.11940 A78 2.08097 0.00008 0.00000 0.00033 0.00033 2.08130 A79 2.12118 -0.00036 0.00000 -0.00218 -0.00217 2.11901 A80 2.08104 0.00028 0.00000 0.00184 0.00184 2.08288 A81 2.08582 -0.00047 0.00000 -0.00192 -0.00192 2.08390 A82 2.05068 0.00006 0.00000 0.00017 0.00017 2.05085 A83 2.14663 0.00041 0.00000 0.00174 0.00175 2.14838 A84 3.13964 0.00012 0.00000 0.00729 0.00729 3.14693 A85 3.14479 -0.00015 0.00000 -0.00910 -0.00910 3.13569 D1 -0.00131 -0.00003 0.00000 -0.00279 -0.00280 -0.00411 D2 3.12954 0.00013 0.00000 0.00928 0.00932 3.13886 D3 0.00867 0.00002 0.00000 0.00177 0.00177 0.01044 D4 -3.10762 -0.00009 0.00000 -0.00332 -0.00330 -3.11092 D5 1.16519 0.00077 0.00000 0.05269 0.05271 1.21790 D6 -0.95532 0.00152 0.00000 0.06618 0.06616 -0.88917 D7 -3.05225 0.00085 0.00000 0.05748 0.05748 -2.99476 D8 0.00816 -0.00002 0.00000 -0.00167 -0.00168 0.00648 D9 3.07611 -0.00007 0.00000 -0.00015 -0.00015 3.07595 D10 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-0.00160 -0.00160 0.01196 D29 -3.14096 0.00004 0.00000 0.00144 0.00145 -3.13951 D30 0.90420 0.00095 0.00000 0.06958 0.06958 0.97378 D31 3.03089 -0.00007 0.00000 0.05396 0.05397 3.08486 D32 -1.13638 0.00044 0.00000 0.06135 0.06136 -1.07503 D33 3.03694 0.00059 0.00000 0.06452 0.06452 3.10146 D34 -1.11955 -0.00043 0.00000 0.04891 0.04891 -1.07065 D35 0.99636 0.00008 0.00000 0.05630 0.05629 1.05265 D36 -1.15090 0.00054 0.00000 0.06250 0.06250 -1.08840 D37 0.97579 -0.00048 0.00000 0.04689 0.04689 1.02268 D38 3.09170 0.00003 0.00000 0.05427 0.05427 -3.13721 D39 -1.02002 -0.00049 0.00000 -0.02050 -0.02048 -1.04050 D40 1.11179 -0.00036 0.00000 -0.02594 -0.02592 1.08587 D41 -3.10905 -0.00053 0.00000 -0.02514 -0.02513 -3.13418 D42 -3.14118 0.00014 0.00000 -0.00713 -0.00714 3.13486 D43 -1.00937 0.00027 0.00000 -0.01257 -0.01258 -1.02195 D44 1.05297 0.00010 0.00000 -0.01177 -0.01179 1.04118 D45 1.03914 0.00010 0.00000 -0.01153 -0.01154 1.02760 D46 -3.11223 0.00023 0.00000 -0.01698 -0.01697 -3.12920 D47 -1.04989 0.00007 0.00000 -0.01617 -0.01619 -1.06608 D48 -0.04286 0.00003 0.00000 0.02475 0.02477 -0.01809 D49 3.13875 -0.00002 0.00000 0.02045 0.02046 -3.12398 D50 2.03195 0.00020 0.00000 0.02532 0.02532 2.05728 D51 -1.06963 0.00015 0.00000 0.02102 0.02102 -1.04861 D52 -2.14073 0.00020 0.00000 0.02577 0.02576 -2.11496 D53 1.04087 0.00014 0.00000 0.02147 0.02146 1.06233 D54 0.99882 -0.00038 0.00000 0.00230 0.00230 1.00112 D55 3.09793 -0.00050 0.00000 0.00027 0.00026 3.09819 D56 -1.09051 -0.00072 0.00000 -0.00370 -0.00370 -1.09421 D57 -1.13986 0.00070 0.00000 0.01501 0.01502 -1.12484 D58 0.95925 0.00058 0.00000 0.01298 0.01298 0.97224 D59 3.05400 0.00036 0.00000 0.00901 0.00901 3.06301 D60 3.07618 0.00021 0.00000 0.00998 0.00998 3.08616 D61 -1.10790 0.00010 0.00000 0.00795 0.00795 -1.09995 D62 0.98685 -0.00013 0.00000 0.00398 0.00398 0.99083 D63 2.36171 0.00008 0.00000 0.02605 0.02605 2.38776 D64 -0.79173 0.00026 0.00000 0.03941 0.03940 -0.75233 D65 -1.77517 0.00018 0.00000 0.02082 0.02083 -1.75434 D66 1.35458 0.00036 0.00000 0.03418 0.03418 1.38876 D67 0.30169 0.00017 0.00000 0.02401 0.02401 0.32571 D68 -2.85174 0.00035 0.00000 0.03737 0.03736 -2.81438 D69 -0.01425 -0.00002 0.00000 -0.00054 -0.00054 -0.01479 D70 3.14137 -0.00007 0.00000 -0.00385 -0.00385 3.13752 D71 3.09966 0.00009 0.00000 0.00492 0.00493 3.10459 D72 -0.02790 0.00004 0.00000 0.00162 0.00162 -0.02628 D73 2.82320 0.00000 0.00000 0.00145 0.00145 2.82466 D74 -0.31869 0.00004 0.00000 0.00348 0.00349 -0.31521 D75 -0.33306 0.00006 0.00000 0.00493 0.00493 -0.32813 D76 2.80823 0.00010 0.00000 0.00697 0.00696 2.81519 D77 3.12740 0.00006 0.00000 0.00309 0.00309 3.13049 D78 -0.03672 0.00015 0.00000 0.00694 0.00694 -0.02978 D79 -0.01389 0.00003 0.00000 0.00107 0.00107 -0.01282 D80 3.10517 0.00011 0.00000 0.00492 0.00492 3.11009 D81 -3.13093 -0.00007 0.00000 -0.00347 -0.00347 -3.13440 D82 0.00600 -0.00010 0.00000 -0.00476 -0.00476 0.00124 D83 0.01037 -0.00004 0.00000 -0.00148 -0.00148 0.00889 D84 -3.13589 -0.00007 0.00000 -0.00277 -0.00277 -3.13865 D85 0.00731 0.00001 0.00000 0.00051 0.00051 0.00782 D86 3.13822 0.00004 0.00000 0.00151 0.00151 3.13972 D87 -3.11199 -0.00008 0.00000 -0.00335 -0.00335 -3.11534 D88 0.01891 -0.00006 0.00000 -0.00235 -0.00235 0.01656 D89 3.14113 -0.00004 0.00000 -0.00173 -0.00173 3.13940 D90 0.00293 -0.00004 0.00000 -0.00171 -0.00171 0.00121 D91 0.01015 -0.00006 0.00000 -0.00267 -0.00267 0.00747 D92 -3.12806 -0.00006 0.00000 -0.00265 -0.00266 -3.13071 D93 3.13860 0.00003 0.00000 0.00132 0.00132 3.13991 D94 -0.00124 0.00006 0.00000 0.00292 0.00292 0.00168 D95 -0.00639 0.00003 0.00000 0.00131 0.00131 -0.00509 D96 3.13696 0.00007 0.00000 0.00290 0.00291 3.13986 D97 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D98 -3.13722 0.00003 0.00000 0.00158 0.00158 -3.13565 D99 3.13949 -0.00003 0.00000 -0.00130 -0.00130 3.13819 D100 0.00260 0.00000 0.00000 -0.00002 -0.00002 0.00258 D101 -3.10381 -0.00006 0.00000 -0.00360 -0.00360 -3.10741 D102 0.02415 0.00011 0.00000 0.00399 0.00400 0.02815 D103 -0.00010 0.00000 0.00000 0.00052 0.00051 0.00042 D104 3.12786 0.00017 0.00000 0.00810 0.00811 3.13597 D105 -0.02941 0.00011 0.00000 0.00514 0.00513 -0.02427 D106 3.10098 0.00008 0.00000 0.00375 0.00375 3.10473 D107 -3.13211 0.00002 0.00000 0.00084 0.00084 -3.13127 D108 -0.00172 0.00000 0.00000 -0.00055 -0.00055 -0.00226 D109 3.14152 -0.00003 0.00000 -0.00147 -0.00147 3.14005 D110 0.00192 0.00000 0.00000 -0.00025 -0.00026 0.00166 D111 0.01371 -0.00021 0.00000 -0.00917 -0.00917 0.00454 D112 -3.12590 -0.00018 0.00000 -0.00796 -0.00795 -3.13385 D113 -3.14151 0.00003 0.00000 0.00121 0.00122 -3.14030 D114 -0.00195 0.00005 0.00000 0.00213 0.00213 0.00018 D115 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D116 3.13765 0.00002 0.00000 0.00090 0.00091 3.13856 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14141 -0.00002 0.00000 -0.00060 -0.00060 3.14081 D119 -3.13942 -0.00002 0.00000 -0.00094 -0.00094 -3.14036 D120 0.00188 -0.00004 0.00000 -0.00153 -0.00153 0.00035 D121 3.13233 -0.00003 0.00000 -0.00107 -0.00107 3.13125 D122 0.00172 0.00000 0.00000 0.00030 0.00030 0.00202 D123 -0.00898 -0.00001 0.00000 -0.00050 -0.00050 -0.00948 D124 -3.13959 0.00002 0.00000 0.00088 0.00088 -3.13871 Item Value Threshold Converged? Maximum Force 0.004890 0.000002 NO RMS Force 0.000738 0.000001 NO Maximum Displacement 0.222658 0.000006 NO RMS Displacement 0.057185 0.000004 NO Predicted change in Energy=-4.513225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013425 7.880484 6.658311 2 9 0 -1.980840 10.863190 2.858858 3 9 0 2.407623 9.460268 0.005735 4 8 0 1.038858 8.350520 4.466567 5 7 0 1.105766 11.129374 5.099555 6 7 0 2.135531 10.866038 5.936925 7 7 0 2.709458 12.480811 4.468103 8 7 0 -0.519113 7.356651 6.471656 9 7 0 3.828226 4.369956 11.972766 10 6 0 3.069709 11.700835 5.522022 11 6 0 1.469970 12.089145 4.230949 12 6 0 -0.117266 10.359179 5.161433 13 6 0 -0.083856 9.145847 4.191483 14 6 0 -1.389951 8.303987 4.357777 15 6 0 -1.400027 7.098191 3.407517 16 6 0 -1.515591 7.833210 5.782441 17 6 0 -2.218797 7.207019 8.024554 18 6 0 -0.896066 7.002799 7.750921 19 6 0 3.024374 4.814806 11.264844 20 6 0 0.113304 6.446180 8.670475 21 6 0 -0.102699 6.423425 10.053968 22 6 0 0.846288 5.886349 10.908379 23 6 0 2.037053 5.369804 10.383372 24 6 0 2.269116 5.396633 9.003662 25 6 0 1.310718 5.932129 8.158084 26 6 0 0.057780 9.650466 2.756655 27 6 0 1.176774 9.309927 1.998050 28 6 0 1.317811 9.804599 0.711424 29 6 0 0.379372 10.641981 0.130559 30 6 0 -0.741535 10.989404 0.875562 31 6 0 -0.880850 10.492036 2.159930 32 1 0 4.039194 11.753243 5.997339 33 1 0 0.808363 12.464854 3.463627 34 1 0 0.875752 7.926650 5.326248 35 1 0 -2.243356 8.946283 4.130312 36 1 0 -2.762472 6.984982 8.930764 37 1 0 -1.010453 6.842997 10.473500 38 1 0 0.673682 5.873375 11.978452 39 1 0 3.192864 4.997324 8.600394 40 1 0 1.483465 5.950100 7.088511 41 1 0 1.933644 8.663869 2.421735 42 1 0 0.524679 11.011682 -0.877259 43 1 0 -1.507339 11.641329 0.472790 44 1 0 -0.962554 11.008733 4.933124 45 1 0 -0.213759 10.010702 6.190069 46 1 0 -0.521513 6.474013 3.583683 47 1 0 -2.297659 6.496806 3.567136 48 1 0 -1.389615 7.430822 2.366999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939495 0.000000 3 F 8.725838 5.419142 0.000000 4 O 4.630947 4.244622 4.796257 0.000000 5 N 5.472910 3.823442 5.516136 2.850822 0.000000 6 N 5.995471 5.139943 6.101577 3.113275 1.353127 7 N 7.662337 5.215867 5.396991 4.455358 2.190193 8 N 2.555550 5.242592 7.402643 2.726798 4.330858 9 N 9.347482 12.608356 13.082019 8.942510 10.017113 10 C 7.272603 5.770800 5.990653 4.057457 2.088569 11 C 6.611032 3.910715 5.063855 3.770769 1.344723 12 C 4.095401 3.004794 5.810708 2.419540 1.446664 13 C 4.033455 2.885083 4.881272 1.403104 2.484789 14 C 2.847363 3.024141 5.890571 2.431689 3.842089 15 C 3.712505 3.848842 5.625809 2.939060 5.039090 16 C 1.735768 4.236103 7.170025 2.919647 4.266444 17 C 1.718025 6.333137 9.527977 4.957739 5.915506 18 C 2.539160 6.325475 8.771626 4.043175 5.297706 19 C 8.189844 11.501987 12.195419 7.915814 9.031368 20 C 3.985281 7.594097 9.456551 4.707017 5.972333 21 C 4.703811 8.660747 10.793105 6.019626 6.939204 22 C 6.077585 9.877064 11.579219 6.899722 7.829373 23 C 6.759210 10.145889 11.160850 6.699973 7.871383 24 C 6.290900 9.257645 9.873956 5.551956 7.032763 25 C 4.974295 7.951825 8.950518 4.421518 6.033902 26 C 5.271437 2.374261 3.622913 2.361392 2.962199 27 C 6.427994 3.622725 2.346681 2.651992 3.596493 28 C 7.604425 4.075928 1.343224 4.036491 4.588648 29 C 7.858020 3.614298 2.350707 4.948402 5.045406 30 C 6.947449 2.342065 3.607222 4.798836 4.612400 31 C 5.621699 1.355076 4.064377 3.686725 3.604752 32 H 8.073077 6.847121 6.619598 4.787881 3.130532 33 H 6.769676 3.272724 4.852029 4.241081 2.132655 34 H 4.111231 4.782405 5.745126 0.972276 3.218965 35 H 2.849511 2.315177 6.237621 3.352749 4.113628 36 H 2.455391 7.247034 10.607218 6.020287 6.842325 37 H 4.432149 8.665240 11.318457 6.523462 7.192406 38 H 6.776957 10.729014 12.618174 7.918208 8.667840 39 H 7.113531 9.702620 9.716102 5.742142 7.363009 40 H 4.912584 7.350499 7.958710 3.582497 5.560889 41 H 6.560164 4.511238 2.587657 2.253922 3.732937 42 H 8.894234 4.500916 2.594617 5.991881 6.006149 43 H 7.394114 2.554021 4.505785 5.767391 5.338292 44 H 4.119257 2.315312 6.167252 3.359974 2.078509 45 H 3.548972 3.866042 6.739482 2.701058 2.044944 46 H 4.200134 4.681868 5.504477 2.595288 5.159292 47 H 3.461538 4.434788 6.603436 3.921426 5.949143 48 H 4.610239 3.517474 4.910523 3.339387 5.231928 6 7 8 9 10 6 N 0.000000 7 N 2.257061 0.000000 8 N 4.432704 6.379256 0.000000 9 N 9.027495 11.106645 7.621149 0.000000 10 C 1.319743 1.359738 5.714314 9.794347 0.000000 11 C 2.202116 1.321354 5.601224 11.184050 2.092085 12 C 2.435855 3.601722 3.300505 9.891004 3.476619 13 C 3.306252 4.359026 2.930846 9.932869 4.271215 14 C 4.635390 5.853477 2.474730 10.034641 5.725611 15 C 5.752803 6.854583 3.198712 10.399105 6.755295 16 C 4.748958 6.417065 1.301958 8.880914 6.004275 17 C 6.058613 8.046672 2.307121 7.759110 7.377354 18 C 5.235052 7.333847 1.379791 6.861106 6.539641 19 C 8.111360 10.249999 6.480118 1.159838 8.966575 20 C 5.576454 7.798507 2.462461 5.386694 6.801801 21 C 6.457285 8.706437 3.725221 4.832255 7.645507 22 C 7.153657 9.404014 4.869356 3.510601 8.231932 23 C 7.070302 9.274101 5.077703 2.595028 8.048668 24 C 6.271930 8.423228 4.245815 3.507202 7.246084 25 C 5.473328 7.645762 2.867331 4.830117 6.581858 26 C 3.988582 4.239258 4.404046 11.271058 4.574165 27 C 4.342285 4.301720 5.167636 11.442398 4.660261 28 C 5.394551 4.817825 6.522807 12.753640 5.459553 29 C 6.070271 5.255938 7.197929 13.837296 6.117758 30 C 5.823240 5.200000 6.675525 13.705756 6.051554 31 C 4.848105 4.708843 5.343451 12.487874 5.326516 32 H 2.101122 2.153164 6.350838 9.500692 1.081006 33 H 3.230293 2.150207 6.074880 12.126516 3.151889 34 H 3.255760 4.983901 1.892751 8.095886 4.369926 35 H 5.111161 6.094043 3.313885 10.922956 6.144353 36 H 6.929365 8.947709 3.349330 7.715532 8.238515 37 H 6.831002 9.038113 4.064482 5.637069 8.047575 38 H 7.972687 10.208229 5.826463 3.494488 9.021404 39 H 6.530990 8.562248 4.886382 3.488577 7.377575 40 H 5.090952 7.142814 2.523731 5.643643 6.167740 41 H 4.152934 4.399836 4.911893 10.641866 4.486155 42 H 7.003511 5.958565 8.273772 14.837422 6.921193 43 H 6.612741 5.869296 7.437839 14.614738 6.815252 44 H 3.259771 3.983332 3.987658 10.797291 4.133395 45 H 2.512936 4.196643 2.686357 9.033008 3.752866 46 H 5.646903 6.877718 3.019842 9.681115 6.631268 47 H 6.660275 7.854380 3.512663 10.616241 7.727364 48 H 6.080438 6.835161 4.196603 11.351895 6.933452 11 12 13 14 15 11 C 0.000000 12 C 2.525451 0.000000 13 C 3.328504 1.553736 0.000000 14 C 4.745804 2.547431 1.562775 0.000000 15 C 5.815887 3.918640 2.557304 1.535265 0.000000 16 C 5.425282 2.953215 2.510782 1.505683 2.488749 17 C 7.199556 4.748685 4.796818 3.916066 4.690337 18 C 6.622631 4.310134 4.233431 3.667483 4.373584 19 C 10.237571 8.823922 8.857282 8.908884 9.301976 20 C 7.307051 5.260998 5.233397 4.930577 5.514891 21 C 8.275338 6.279114 6.463797 6.135155 6.805416 22 C 9.135192 7.345886 7.523709 7.331857 7.923221 23 C 9.128167 7.536816 7.556205 7.527388 7.966392 24 C 8.258762 6.714492 6.538360 6.589819 6.904690 25 C 7.304560 5.533338 5.292140 5.230837 5.592471 26 C 3.180406 2.513140 1.527557 2.544115 3.010469 27 C 3.577130 3.575257 2.535203 3.628816 3.676720 28 C 4.198734 4.708459 3.809125 4.783274 4.688305 29 C 4.482956 5.063233 4.352482 5.144521 5.144236 30 C 4.166391 4.376710 3.850529 4.444967 4.688917 31 C 3.516566 3.099957 2.564104 3.142813 3.652971 32 H 3.135901 4.462994 5.201843 6.637857 7.613265 33 H 1.080585 2.858881 3.513067 4.790084 5.803551 34 H 4.345013 2.632574 1.922233 2.492735 3.089829 35 H 4.865851 2.753134 2.169564 1.092055 2.156172 36 H 8.127380 5.708781 5.857056 4.953362 5.689933 37 H 8.523146 6.432681 6.754661 6.299253 7.081315 38 H 9.964621 8.198767 8.480556 8.260820 8.902886 39 H 8.506136 7.178643 6.883722 7.066542 7.243912 40 H 6.771538 5.071090 4.589343 4.610229 4.814806 41 H 3.901380 3.819195 2.726649 3.863167 3.812673 42 H 5.305497 6.107672 5.435421 6.197018 6.113854 43 H 4.815461 5.055649 4.699193 5.122964 5.409643 44 H 2.752728 1.090210 2.189175 2.798097 4.220331 45 H 3.315573 1.090339 2.181559 2.766514 4.199113 46 H 5.992885 4.212746 2.774826 2.168458 1.091980 47 H 6.775688 4.713155 3.508298 2.171394 1.092194 48 H 5.775077 4.242995 2.824014 2.173847 1.092441 16 17 18 19 20 16 C 0.000000 17 C 2.431807 0.000000 18 C 2.224479 1.366088 0.000000 19 C 7.731674 6.611581 5.701300 0.000000 20 C 3.594147 2.536688 1.474528 4.226873 0.000000 21 C 4.714839 3.034866 2.503824 3.719201 1.400438 22 C 5.970259 4.410824 3.775157 2.453432 2.420515 23 C 6.313336 5.201119 4.266106 1.435207 2.791668 24 C 5.535086 4.937358 3.763975 2.453952 2.420762 25 C 4.152808 3.755083 2.486365 3.719809 1.400212 26 C 3.864362 6.237306 5.732595 10.226121 6.726351 27 C 4.873513 7.229860 6.535673 10.463900 7.338479 28 C 6.134309 8.528592 7.893405 11.797672 8.722174 29 C 6.589677 8.992475 8.540509 12.842286 9.518703 30 C 5.885421 8.221729 7.949054 12.658788 9.062688 31 C 4.538153 6.853849 6.590461 11.418457 7.729456 32 H 6.802093 7.996262 7.070965 8.770311 7.122021 33 H 5.677128 7.590164 7.149826 11.148674 7.988668 34 H 2.436260 4.168328 3.141955 7.040388 3.735904 35 H 2.120873 4.265063 4.324480 9.783641 5.693632 36 H 3.490866 1.079861 2.208125 6.606449 2.937370 37 H 4.820968 2.754986 2.729663 4.584715 2.161294 38 H 6.857436 5.077239 4.648842 2.674987 3.403651 39 H 6.176784 5.873706 4.632806 2.676003 3.404084 40 H 3.774422 4.020295 2.684983 4.594023 2.150826 41 H 4.886876 7.124377 6.258325 9.705954 6.875939 42 H 7.656173 10.062028 9.619519 13.859308 10.591141 43 H 6.534082 8.786263 8.652213 13.550139 9.839619 44 H 3.333337 5.058470 4.898153 9.713444 5.995177 45 H 2.569513 3.904632 3.456773 7.952118 4.354905 46 H 2.769503 4.810343 4.217319 8.621282 5.126327 47 H 2.702810 4.514332 4.441233 9.508305 5.644412 48 H 3.441369 5.722373 5.423412 10.271245 6.554548 21 22 23 24 25 21 C 0.000000 22 C 1.385296 0.000000 23 C 2.407729 1.400133 0.000000 24 C 2.789794 2.427387 1.399347 0.000000 25 C 2.415263 2.789608 2.407421 1.385743 0.000000 26 C 7.980622 9.013375 8.967073 7.874655 6.676175 27 C 8.652558 9.551130 9.304745 8.098499 7.026627 28 C 10.036599 10.934026 10.664487 9.439086 8.393380 29 C 10.793640 11.789634 11.647486 10.479349 9.353677 30 C 10.271291 11.367488 11.388543 10.315479 9.100709 31 C 8.914872 10.036470 10.118123 9.095168 7.846883 32 H 7.875180 8.290561 7.999633 7.251044 6.782239 33 H 8.986740 9.934914 9.986605 9.098656 8.060198 34 H 5.056520 5.943390 5.784512 4.676090 3.490932 35 H 6.785052 8.053030 8.379371 7.530734 6.159506 36 H 2.941314 4.259238 5.268235 5.276840 4.277430 37 H 1.084466 2.133491 3.386106 3.874011 3.402744 38 H 2.146849 1.083982 2.157926 3.409115 3.873561 39 H 3.873936 3.409337 2.157232 1.084151 2.147551 40 H 3.396158 3.873171 3.391064 2.142750 1.083583 41 H 8.210801 8.995559 8.616798 7.355891 6.384054 42 H 11.871707 12.855884 12.685420 11.498019 10.395054 43 H 10.999932 12.147464 12.252117 11.226469 9.979988 44 H 6.927297 8.075543 8.396449 7.649094 6.429622 45 H 5.273576 6.355819 6.647396 5.947319 4.778271 46 H 6.484023 7.474450 7.348558 6.190681 4.957404 47 H 6.848520 8.009427 8.156037 7.184819 5.866520 48 H 7.858784 8.963249 8.958352 7.846625 6.563120 26 27 28 29 30 26 C 0.000000 27 C 1.394129 0.000000 28 C 2.407158 1.385640 0.000000 29 C 2.825404 2.428526 1.385381 0.000000 30 C 2.443394 2.785773 2.381515 1.390024 0.000000 31 C 1.394757 2.378530 2.721186 2.393532 1.384336 32 H 5.547555 5.491590 6.256520 7.003450 7.047796 33 H 2.997327 3.498172 3.861492 3.823120 3.358157 34 H 3.200535 3.616763 5.001871 5.883417 5.639564 35 H 2.770926 4.046735 5.010730 5.074655 4.125919 36 H 7.292341 8.305754 9.599818 10.034363 9.219863 37 H 8.280864 9.094117 10.463749 11.105870 10.458749 38 H 9.984352 10.567470 11.950537 12.774928 12.306533 39 H 8.101220 8.139663 9.426641 10.560114 10.538385 40 H 5.872841 6.106987 7.453311 8.464388 8.303370 41 H 2.145789 1.081551 2.146085 3.402672 3.867215 42 H 3.908483 3.404203 2.147096 1.083277 2.162447 43 H 3.410158 3.868632 3.378165 2.162291 1.083368 44 H 2.760976 4.009654 4.946995 4.999991 4.063623 45 H 3.462923 4.471878 5.692428 6.121110 5.429585 46 H 3.333078 3.666172 4.767157 5.487041 5.269828 47 H 4.018774 4.737865 5.671703 6.013239 5.463473 48 H 2.678358 3.202110 3.963067 4.294476 3.912531 31 32 33 34 35 31 C 0.000000 32 H 6.365783 0.000000 33 H 2.906042 4.167057 0.000000 34 H 4.437615 5.010044 4.906037 0.000000 35 H 2.850996 7.129884 4.705082 3.492671 0.000000 36 H 7.853924 8.809310 8.524638 5.207298 5.211576 37 H 9.080073 8.345386 9.167972 5.588048 6.795580 38 H 10.961385 9.037324 10.768843 6.964811 8.918810 39 H 9.395030 7.289349 9.372099 4.966890 8.070217 40 H 7.107044 6.434196 7.485825 2.716917 5.622922 41 H 3.366321 5.173250 4.098693 3.177864 4.521761 42 H 3.386749 7.756406 4.586445 6.937159 6.083063 43 H 2.135370 7.829253 3.871146 6.560032 4.602441 44 H 2.822101 5.167623 2.723207 3.610146 2.557081 45 H 4.113236 4.600131 3.808029 2.505293 3.081372 46 H 4.277933 7.382144 6.137847 2.664402 3.061971 47 H 4.466480 8.584389 6.728722 3.899932 2.513972 48 H 3.110104 7.831644 5.601355 3.759639 2.476846 36 37 38 39 40 36 H 0.000000 37 H 2.338753 0.000000 38 H 4.725592 2.457917 0.000000 39 H 6.286967 4.958116 4.304070 0.000000 40 H 4.742664 4.298261 4.957132 2.472977 0.000000 41 H 8.199977 8.764371 10.035198 7.294177 5.417195 42 H 11.100315 12.189106 13.845350 11.537661 9.486431 43 H 9.736234 11.103382 13.053980 11.501855 9.225116 44 H 5.950748 6.931913 8.870502 8.176393 6.018179 45 H 4.812725 5.386730 7.170105 6.522937 4.491799 46 H 5.820160 6.916993 8.500671 6.414405 4.071639 47 H 5.405819 7.033820 8.942470 7.597893 5.195755 48 H 6.720604 8.136625 9.953033 8.110255 5.721870 41 42 43 44 45 41 H 0.000000 42 H 4.287280 0.000000 43 H 4.950154 2.519561 0.000000 44 H 4.493709 5.997702 4.537791 0.000000 45 H 4.541546 7.175959 6.084371 1.771065 0.000000 46 H 3.489038 6.448641 6.111519 4.751757 4.404104 47 H 4.889993 6.935586 6.055221 4.899584 4.854883 48 H 3.545060 5.197335 4.618469 4.423666 4.759651 46 47 48 46 H 0.000000 47 H 1.776370 0.000000 48 H 1.774656 1.771231 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323327 0.0736597 0.0658779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.4021673910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.3595207175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.047378 -0.017183 0.022099 Rot= 0.999999 0.000693 0.000544 -0.000898 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3651 3561. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3651 3561. Error on total polarization charges = 0.01043 SCF Done: E(RwB97XD) = -1794.99728362 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001007197 -0.000482604 -0.000487117 2 9 0.000146124 -0.000570905 -0.000027484 3 9 0.000941020 -0.000319354 -0.000525399 4 8 0.002898496 0.002330223 -0.003307626 5 7 0.002705319 0.000882460 0.000854272 6 7 -0.000352575 -0.001444799 0.001364587 7 7 0.000735391 0.001393352 -0.000651676 8 7 -0.001198472 -0.001264172 0.001472296 9 7 -0.000167509 -0.000202800 0.000202115 10 6 -0.002591546 -0.000027044 -0.001580896 11 6 0.000079886 -0.000429574 0.000714120 12 6 -0.000372423 -0.000062979 -0.000481220 13 6 -0.000336729 0.000214583 0.000086172 14 6 0.000590654 -0.000028123 -0.000624772 15 6 -0.000259602 0.000014051 -0.000118795 16 6 -0.002664767 0.001190410 0.000179403 17 6 0.000494407 0.000054091 -0.000239285 18 6 0.000154327 -0.000280123 0.000828202 19 6 0.000527541 0.000329967 -0.000324893 20 6 0.000212695 -0.000106406 -0.000008790 21 6 -0.000135891 0.000096708 -0.000339676 22 6 0.000449661 -0.000225634 0.000049017 23 6 -0.000620865 0.000007946 0.000143588 24 6 0.000362784 -0.000211412 0.000257618 25 6 -0.000476694 0.000315913 0.000095980 26 6 -0.000107217 -0.000572835 0.000278943 27 6 -0.000083077 -0.000172235 0.000161614 28 6 -0.001405204 0.000502756 0.000963517 29 6 0.000524944 -0.000143220 -0.000312665 30 6 -0.000076614 -0.000055176 0.000136183 31 6 -0.000699579 -0.000235282 0.000298528 32 1 -0.000229426 -0.000071240 -0.000093005 33 1 0.000386002 0.000284966 0.000006134 34 1 -0.000577245 -0.001275020 0.001582976 35 1 -0.000151719 0.000231735 -0.000193332 36 1 -0.000021348 0.000063292 -0.000112900 37 1 0.000017720 -0.000056079 -0.000014020 38 1 0.000004191 -0.000005250 -0.000087820 39 1 -0.000104035 0.000025515 0.000041141 40 1 0.000078894 -0.000153701 0.000044927 41 1 0.000070873 -0.000124794 0.000068182 42 1 -0.000128999 0.000036828 0.000051162 43 1 0.000026717 0.000015163 -0.000046647 44 1 0.000354596 0.000437010 -0.000112930 45 1 0.000172994 0.000127671 -0.000246836 46 1 -0.000056600 0.000007516 -0.000003932 47 1 -0.000095030 -0.000093030 -0.000018649 48 1 -0.000029267 0.000051633 0.000079688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307626 RMS 0.000754619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003371118 RMS 0.000659414 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= -2.07D-04 DEPred=-4.51D-04 R= 4.58D-01 Trust test= 4.58D-01 RLast= 2.40D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00261 0.00299 0.00461 0.00710 Eigenvalues --- 0.01039 0.01102 0.01266 0.01370 0.01482 Eigenvalues --- 0.01607 0.01636 0.01703 0.01711 0.01797 Eigenvalues --- 0.02024 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02230 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02461 0.02518 0.02553 0.04240 0.04394 Eigenvalues --- 0.04649 0.05167 0.05384 0.05582 0.05612 Eigenvalues --- 0.05808 0.06617 0.07276 0.09448 0.12635 Eigenvalues --- 0.15318 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 0.16005 0.16396 Eigenvalues --- 0.17271 0.17516 0.18761 0.21977 0.22123 Eigenvalues --- 0.22381 0.22862 0.23406 0.23530 0.23668 Eigenvalues --- 0.23843 0.24368 0.24535 0.24717 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26087 0.27278 0.28935 0.29048 Eigenvalues --- 0.30695 0.31224 0.32808 0.34043 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34683 0.35080 Eigenvalues --- 0.35318 0.35418 0.35504 0.35526 0.35556 Eigenvalues --- 0.35573 0.35618 0.35810 0.35891 0.36031 Eigenvalues --- 0.36222 0.38425 0.40113 0.41966 0.42597 Eigenvalues --- 0.43172 0.43277 0.44750 0.45835 0.46026 Eigenvalues --- 0.46806 0.46857 0.46941 0.47131 0.47500 Eigenvalues --- 0.47924 0.48107 0.48261 0.49675 0.51796 Eigenvalues --- 0.52550 0.53666 0.54031 0.56329 0.59194 Eigenvalues --- 0.62080 0.64300 1.28217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.20915337D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64257 0.35743 Iteration 1 RMS(Cart)= 0.06633871 RMS(Int)= 0.00078786 Iteration 2 RMS(Cart)= 0.00142427 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28013 -0.00100 0.00066 -0.00365 -0.00298 3.27714 R2 3.24660 0.00013 0.00093 -0.00227 -0.00134 3.24525 R3 2.56072 -0.00029 0.00117 -0.00335 -0.00219 2.55854 R4 2.53832 0.00112 -0.00235 0.00731 0.00496 2.54329 R5 2.65148 0.00092 -0.00202 0.00652 0.00449 2.65598 R6 1.83734 0.00205 -0.00096 0.00496 0.00400 1.84133 R7 2.55704 -0.00110 -0.00107 0.00146 0.00039 2.55743 R8 2.54116 0.00028 0.00204 -0.00491 -0.00287 2.53829 R9 2.73380 0.00090 -0.00239 0.00763 0.00524 2.73904 R10 2.49395 0.00007 -0.00021 0.00059 0.00038 2.49433 R11 2.56953 -0.00013 -0.00025 0.00047 0.00022 2.56975 R12 2.49700 -0.00082 -0.00284 0.00649 0.00365 2.50065 R13 2.46034 0.00126 -0.00050 0.00257 0.00208 2.46242 R14 2.60743 0.00019 -0.00041 0.00134 0.00093 2.60835 R15 2.19178 0.00009 -0.00047 0.00126 0.00079 2.19256 R16 2.04281 -0.00025 -0.00048 0.00078 0.00030 2.04311 R17 2.04201 -0.00014 0.00015 -0.00064 -0.00049 2.04152 R18 2.93614 0.00070 0.00012 0.00135 0.00146 2.93760 R19 2.06020 0.00001 0.00080 -0.00204 -0.00124 2.05895 R20 2.06044 -0.00029 0.00034 -0.00141 -0.00107 2.05937 R21 2.95322 0.00221 0.00122 0.00222 0.00344 2.95666 R22 2.88666 -0.00160 -0.00096 -0.00096 -0.00192 2.88474 R23 2.90123 0.00006 0.00002 0.00009 0.00011 2.90134 R24 2.84533 0.00206 0.00022 0.00362 0.00383 2.84916 R25 2.06369 0.00029 0.00059 -0.00097 -0.00038 2.06330 R26 2.06354 -0.00005 -0.00025 0.00054 0.00030 2.06384 R27 2.06395 0.00013 0.00041 -0.00083 -0.00042 2.06353 R28 2.06441 -0.00006 -0.00006 0.00005 -0.00002 2.06440 R29 2.58153 -0.00059 -0.00014 -0.00044 -0.00059 2.58095 R30 2.04064 -0.00010 -0.00019 0.00031 0.00012 2.04076 R31 2.78645 0.00021 0.00007 0.00019 0.00027 2.78672 R32 2.71215 0.00012 0.00080 -0.00188 -0.00107 2.71107 R33 2.64644 -0.00017 -0.00091 0.00212 0.00121 2.64765 R34 2.64602 -0.00020 -0.00105 0.00243 0.00138 2.64740 R35 2.61783 0.00028 0.00012 0.00006 0.00018 2.61801 R36 2.04934 -0.00004 0.00031 -0.00086 -0.00056 2.04878 R37 2.64587 -0.00036 -0.00089 0.00178 0.00089 2.64676 R38 2.04843 -0.00009 0.00007 -0.00034 -0.00027 2.04816 R39 2.64438 -0.00020 -0.00071 0.00155 0.00084 2.64522 R40 2.61867 0.00031 0.00024 -0.00020 0.00004 2.61871 R41 2.04875 -0.00011 -0.00003 -0.00012 -0.00016 2.04859 R42 2.04768 -0.00003 0.00005 -0.00019 -0.00014 2.04754 R43 2.63452 -0.00050 -0.00055 0.00067 0.00013 2.63465 R44 2.63571 -0.00041 -0.00011 -0.00031 -0.00042 2.63529 R45 2.61848 -0.00026 0.00013 -0.00068 -0.00056 2.61792 R46 2.04384 0.00015 0.00007 0.00008 0.00016 2.04399 R47 2.61799 -0.00007 0.00011 -0.00035 -0.00024 2.61775 R48 2.62676 0.00027 0.00018 -0.00005 0.00013 2.62689 R49 2.04710 -0.00005 -0.00005 0.00004 -0.00001 2.04709 R50 2.61602 0.00001 -0.00024 0.00066 0.00041 2.61643 R51 2.04727 0.00001 0.00013 -0.00032 -0.00019 2.04708 A1 1.56228 0.00078 -0.00030 0.00263 0.00233 1.56461 A2 1.86109 -0.00003 0.00367 -0.00959 -0.00592 1.85517 A3 1.90977 0.00091 0.00106 -0.00038 0.00067 1.91044 A4 2.10983 -0.00063 -0.00272 0.00556 0.00284 2.11266 A5 2.26086 -0.00027 0.00161 -0.00468 -0.00308 2.25778 A6 1.79367 -0.00184 -0.00320 0.00326 0.00006 1.79373 A7 1.79016 -0.00160 -0.00207 0.00099 -0.00108 1.78909 A8 1.95581 0.00114 0.00127 -0.00001 0.00126 1.95707 A9 2.00312 0.00210 0.00365 -0.00353 0.00012 2.00323 A10 2.12616 -0.00110 -0.00179 0.00145 -0.00034 2.12582 A11 2.15389 -0.00099 -0.00186 0.00207 0.00021 2.15410 A12 1.92803 0.00043 0.00056 -0.00032 0.00024 1.92827 A13 2.14243 0.00025 0.00048 0.00003 0.00050 2.14294 A14 2.21270 -0.00068 -0.00103 0.00023 -0.00081 2.21189 A15 1.95074 0.00146 0.00143 0.00062 0.00205 1.95280 A16 1.90639 -0.00069 0.00131 -0.00451 -0.00322 1.90317 A17 1.86014 -0.00064 -0.00265 0.00267 0.00002 1.86017 A18 1.92966 0.00009 -0.00121 0.00611 0.00491 1.93457 A19 1.91906 -0.00054 -0.00020 -0.00236 -0.00255 1.91650 A20 1.89586 0.00027 0.00130 -0.00283 -0.00153 1.89433 A21 1.91502 -0.00082 0.00151 -0.00294 -0.00142 1.91360 A22 1.92040 0.00229 0.00290 0.00664 0.00956 1.92996 A23 1.87257 -0.00083 -0.00278 0.00037 -0.00240 1.87017 A24 1.91375 0.00002 0.00157 -0.00174 -0.00017 1.91359 A25 1.90752 0.00134 -0.00078 0.00279 0.00200 1.90952 A26 1.93413 -0.00201 -0.00254 -0.00510 -0.00763 1.92650 A27 1.94197 -0.00085 -0.00043 0.00251 0.00203 1.94400 A28 1.91650 0.00337 0.00406 0.00885 0.01289 1.92939 A29 1.89032 -0.00105 -0.00193 -0.00393 -0.00585 1.88447 A30 1.91722 -0.00127 -0.00044 0.00166 0.00116 1.91838 A31 1.90486 0.00067 -0.00014 -0.00480 -0.00494 1.89991 A32 1.89206 -0.00088 -0.00120 -0.00466 -0.00584 1.88623 A33 1.92176 0.00003 -0.00128 0.00350 0.00222 1.92398 A34 1.92559 0.00008 0.00147 -0.00347 -0.00201 1.92358 A35 1.92872 -0.00012 -0.00041 0.00051 0.00010 1.92882 A36 1.89957 -0.00004 0.00050 -0.00133 -0.00084 1.89874 A37 1.89656 0.00004 -0.00086 0.00239 0.00154 1.89810 A38 1.89092 0.00000 0.00059 -0.00163 -0.00104 1.88989 A39 1.98592 -0.00132 -0.00057 -0.00167 -0.00228 1.98364 A40 2.14235 -0.00083 -0.00157 0.00177 0.00015 2.14250 A41 2.15491 0.00215 0.00212 -0.00008 0.00199 2.15690 A42 1.92533 0.00018 0.00038 -0.00083 -0.00046 1.92488 A43 2.11192 -0.00018 0.00069 -0.00225 -0.00156 2.11036 A44 2.24573 0.00000 -0.00111 0.00310 0.00199 2.24772 A45 1.99533 -0.00078 -0.00078 -0.00009 -0.00088 1.99446 A46 2.08058 0.00052 0.00037 0.00041 0.00079 2.08137 A47 2.20723 0.00026 0.00040 -0.00030 0.00010 2.20732 A48 2.11371 -0.00013 0.00049 -0.00162 -0.00112 2.11258 A49 2.08952 0.00031 0.00028 0.00006 0.00035 2.08986 A50 2.07996 -0.00018 -0.00078 0.00155 0.00078 2.08073 A51 2.10592 0.00008 0.00047 -0.00099 -0.00052 2.10540 A52 2.10017 -0.00004 -0.00106 0.00264 0.00158 2.10175 A53 2.07694 -0.00005 0.00056 -0.00160 -0.00103 2.07591 A54 2.08790 0.00005 0.00088 -0.00218 -0.00129 2.08661 A55 2.09950 -0.00003 0.00103 -0.00274 -0.00171 2.09779 A56 2.09574 -0.00002 -0.00192 0.00493 0.00301 2.09875 A57 2.09143 0.00016 0.00066 -0.00128 -0.00062 2.09081 A58 2.09311 -0.00012 0.00122 -0.00343 -0.00221 2.09090 A59 2.09864 -0.00004 -0.00188 0.00471 0.00283 2.10147 A60 2.08788 0.00000 0.00143 -0.00370 -0.00227 2.08561 A61 2.09553 0.00000 -0.00188 0.00486 0.00298 2.09851 A62 2.09976 0.00000 0.00046 -0.00117 -0.00071 2.09906 A63 2.10600 0.00010 -0.00013 0.00064 0.00050 2.10650 A64 2.08455 0.00010 -0.00104 0.00314 0.00209 2.08665 A65 2.09262 -0.00019 0.00118 -0.00378 -0.00260 2.09001 A66 2.09999 0.00000 -0.00110 0.00300 0.00188 2.10187 A67 2.13979 -0.00057 0.00015 -0.00168 -0.00155 2.13824 A68 2.04288 0.00057 0.00090 -0.00089 -0.00001 2.04286 A69 2.09411 -0.00033 -0.00010 -0.00081 -0.00092 2.09320 A70 2.08799 0.00014 -0.00079 0.00244 0.00166 2.08965 A71 2.10107 0.00019 0.00087 -0.00160 -0.00073 2.10034 A72 2.07019 -0.00021 0.00091 -0.00289 -0.00198 2.06821 A73 2.07631 -0.00001 -0.00021 0.00050 0.00029 2.07660 A74 2.13668 0.00021 -0.00069 0.00239 0.00169 2.13837 A75 2.06303 -0.00011 0.00064 -0.00180 -0.00117 2.06186 A76 2.10075 0.00019 -0.00131 0.00400 0.00269 2.10344 A77 2.11940 -0.00008 0.00067 -0.00219 -0.00152 2.11788 A78 2.08130 -0.00010 -0.00012 0.00014 0.00002 2.08132 A79 2.11901 -0.00001 0.00078 -0.00215 -0.00137 2.11764 A80 2.08288 0.00011 -0.00066 0.00201 0.00135 2.08423 A81 2.08390 -0.00031 0.00069 -0.00253 -0.00184 2.08205 A82 2.05085 0.00055 -0.00006 0.00160 0.00153 2.05238 A83 2.14838 -0.00024 -0.00062 0.00098 0.00035 2.14873 A84 3.14693 -0.00047 -0.00261 -0.01208 -0.01469 3.13224 A85 3.13569 0.00041 0.00325 0.00799 0.01124 3.14693 D1 -0.00411 0.00023 0.00100 0.00878 0.00977 0.00567 D2 3.13886 -0.00028 -0.00333 -0.00607 -0.00940 3.12947 D3 0.01044 -0.00016 -0.00063 -0.00607 -0.00671 0.00373 D4 -3.11092 -0.00007 0.00118 -0.00702 -0.00585 -3.11677 D5 1.21790 0.00039 -0.01884 0.06574 0.04689 1.26479 D6 -0.88917 -0.00056 -0.02365 0.06556 0.04192 -0.84725 D7 -2.99476 0.00106 -0.02055 0.06767 0.04712 -2.94764 D8 0.00648 -0.00003 0.00060 -0.00293 -0.00233 0.00416 D9 3.07595 0.00009 0.00005 0.00339 0.00346 3.07942 D10 -0.00672 -0.00007 -0.00131 0.00265 0.00134 -0.00538 D11 3.14099 0.00009 -0.00295 0.01096 0.00801 -3.13418 D12 -3.06803 -0.00018 -0.00046 -0.00497 -0.00542 -3.07346 D13 0.07967 -0.00002 -0.00210 0.00334 0.00125 0.08092 D14 -1.60545 0.00038 -0.00460 0.02356 0.01896 -1.58649 D15 2.53672 -0.00023 -0.00495 0.01854 0.01360 2.55032 D16 0.49160 0.00015 -0.00570 0.02274 0.01703 0.50863 D17 1.44791 0.00057 -0.00536 0.03163 0.02627 1.47418 D18 -0.69311 -0.00004 -0.00570 0.02661 0.02092 -0.67219 D19 -2.73823 0.00034 -0.00646 0.03081 0.02435 -2.71389 D20 -0.00438 0.00010 0.00026 0.00240 0.00266 -0.00172 D21 3.13088 0.00001 0.00004 0.00030 0.00035 3.13122 D22 0.00053 -0.00013 -0.00101 -0.00089 -0.00189 -0.00136 D23 -3.13461 -0.00004 -0.00079 0.00125 0.00046 -3.13415 D24 0.00373 0.00011 0.00134 -0.00108 0.00026 0.00399 D25 3.13890 -0.00005 0.00306 -0.00981 -0.00673 3.13217 D26 -0.00345 -0.00023 -0.00107 -0.00890 -0.00996 -0.01341 D27 3.13675 0.00028 0.00332 0.00608 0.00939 -3.13704 D28 0.01196 0.00010 0.00057 0.00409 0.00466 0.01662 D29 -3.13951 0.00009 -0.00052 0.00636 0.00584 -3.13367 D30 0.97378 -0.00131 -0.02487 0.01456 -0.01031 0.96346 D31 3.08486 0.00101 -0.01929 0.01981 0.00051 3.08537 D32 -1.07503 -0.00061 -0.02193 0.01419 -0.00775 -1.08278 D33 3.10146 -0.00112 -0.02306 0.01351 -0.00953 3.09192 D34 -1.07065 0.00120 -0.01748 0.01877 0.00129 -1.06936 D35 1.05265 -0.00043 -0.02012 0.01314 -0.00697 1.04568 D36 -1.08840 -0.00107 -0.02234 0.01237 -0.00997 -1.09837 D37 1.02268 0.00125 -0.01676 0.01762 0.00085 1.02353 D38 -3.13721 -0.00038 -0.01940 0.01200 -0.00741 3.13857 D39 -1.04050 0.00044 0.00732 0.02737 0.03468 -1.00582 D40 1.08587 0.00057 0.00926 0.03717 0.04646 1.13233 D41 -3.13418 0.00081 0.00898 0.03428 0.04327 -3.09091 D42 3.13486 0.00000 0.00255 0.02792 0.03046 -3.11787 D43 -1.02195 0.00013 0.00450 0.03772 0.04224 -0.97971 D44 1.04118 0.00037 0.00421 0.03484 0.03905 1.08023 D45 1.02760 -0.00039 0.00413 0.02885 0.03295 1.06055 D46 -3.12920 -0.00026 0.00607 0.03865 0.04472 -3.08448 D47 -1.06608 -0.00003 0.00579 0.03576 0.04153 -1.02454 D48 -0.01809 0.00030 -0.00885 -0.03240 -0.04125 -0.05934 D49 -3.12398 0.00006 -0.00731 -0.04699 -0.05430 3.10490 D50 2.05728 -0.00042 -0.00905 -0.03417 -0.04322 2.01405 D51 -1.04861 -0.00066 -0.00751 -0.04876 -0.05628 -1.10489 D52 -2.11496 -0.00080 -0.00921 -0.03776 -0.04697 -2.16193 D53 1.06233 -0.00104 -0.00767 -0.05235 -0.06002 1.00231 D54 1.00112 0.00140 -0.00082 0.01579 0.01496 1.01608 D55 3.09819 0.00143 -0.00009 0.01416 0.01406 3.11225 D56 -1.09421 0.00140 0.00132 0.01022 0.01154 -1.08267 D57 -1.12484 -0.00143 -0.00537 0.00180 -0.00356 -1.12840 D58 0.97224 -0.00140 -0.00464 0.00018 -0.00446 0.96778 D59 3.06301 -0.00143 -0.00322 -0.00376 -0.00698 3.05604 D60 3.08616 0.00000 -0.00357 0.00938 0.00581 3.09197 D61 -1.09995 0.00003 -0.00284 0.00775 0.00491 -1.09504 D62 0.99083 0.00000 -0.00142 0.00382 0.00239 0.99322 D63 2.38776 0.00003 -0.00931 0.01587 0.00654 2.39430 D64 -0.75233 -0.00053 -0.01408 -0.00042 -0.01453 -0.76686 D65 -1.75434 0.00036 -0.00745 0.02594 0.01851 -1.73582 D66 1.38876 -0.00020 -0.01222 0.00965 -0.00256 1.38620 D67 0.32571 -0.00010 -0.00858 0.01830 0.00973 0.33543 D68 -2.81438 -0.00066 -0.01336 0.00201 -0.01135 -2.82573 D69 -0.01479 0.00009 0.00019 0.00256 0.00275 -0.01204 D70 3.13752 0.00009 0.00138 0.00009 0.00146 3.13898 D71 3.10459 -0.00002 -0.00176 0.00352 0.00175 3.10634 D72 -0.02628 -0.00002 -0.00058 0.00105 0.00046 -0.02582 D73 2.82466 0.00000 -0.00052 0.00122 0.00070 2.82536 D74 -0.31521 -0.00001 -0.00125 0.00300 0.00176 -0.31345 D75 -0.32813 -0.00001 -0.00176 0.00380 0.00204 -0.32609 D76 2.81519 -0.00002 -0.00249 0.00558 0.00309 2.81828 D77 3.13049 0.00003 -0.00110 0.00392 0.00282 3.13331 D78 -0.02978 0.00003 -0.00248 0.00737 0.00489 -0.02489 D79 -0.01282 0.00004 -0.00038 0.00215 0.00177 -0.01105 D80 3.11009 0.00003 -0.00176 0.00560 0.00384 3.11393 D81 -3.13440 -0.00003 0.00124 -0.00414 -0.00290 -3.13730 D82 0.00124 -0.00006 0.00170 -0.00615 -0.00445 -0.00321 D83 0.00889 -0.00003 0.00053 -0.00239 -0.00186 0.00702 D84 -3.13865 -0.00006 0.00099 -0.00440 -0.00341 3.14112 D85 0.00782 -0.00001 -0.00018 0.00022 0.00004 0.00786 D86 3.13972 -0.00002 -0.00054 0.00086 0.00032 3.14004 D87 -3.11534 0.00000 0.00120 -0.00323 -0.00203 -3.11737 D88 0.01656 -0.00001 0.00084 -0.00260 -0.00176 0.01481 D89 3.13940 -0.00005 0.00062 -0.00298 -0.00237 3.13703 D90 0.00121 -0.00003 0.00061 -0.00241 -0.00180 -0.00058 D91 0.00747 -0.00003 0.00095 -0.00357 -0.00261 0.00486 D92 -3.13071 -0.00002 0.00095 -0.00299 -0.00204 -3.13276 D93 3.13991 0.00005 -0.00047 0.00274 0.00227 -3.14100 D94 0.00168 0.00004 -0.00104 0.00403 0.00299 0.00467 D95 -0.00509 0.00003 -0.00047 0.00217 0.00170 -0.00339 D96 3.13986 0.00002 -0.00104 0.00346 0.00242 -3.14090 D97 -0.00003 0.00000 -0.00011 0.00025 0.00014 0.00011 D98 -3.13565 0.00003 -0.00056 0.00224 0.00168 -3.13397 D99 3.13819 0.00001 0.00046 -0.00104 -0.00057 3.13762 D100 0.00258 0.00003 0.00001 0.00096 0.00096 0.00354 D101 -3.10741 -0.00001 0.00129 -0.00573 -0.00446 -3.11186 D102 0.02815 -0.00009 -0.00143 -0.00110 -0.00254 0.02561 D103 0.00042 0.00020 -0.00018 0.00805 0.00787 0.00828 D104 3.13597 0.00012 -0.00290 0.01268 0.00979 -3.13743 D105 -0.02427 -0.00013 -0.00184 0.00312 0.00128 -0.02299 D106 3.10473 0.00007 -0.00134 0.00731 0.00595 3.11068 D107 -3.13127 -0.00036 -0.00030 -0.01110 -0.01139 3.14053 D108 -0.00226 -0.00016 0.00019 -0.00691 -0.00672 -0.00898 D109 3.14005 -0.00008 0.00053 -0.00422 -0.00369 3.13636 D110 0.00166 -0.00011 0.00009 -0.00407 -0.00398 -0.00232 D111 0.00454 0.00000 0.00328 -0.00890 -0.00563 -0.00109 D112 -3.13385 -0.00003 0.00284 -0.00875 -0.00592 -3.13977 D113 -3.14030 -0.00007 -0.00043 -0.00144 -0.00188 3.14101 D114 0.00018 0.00002 -0.00076 0.00235 0.00159 0.00177 D115 -0.00192 -0.00004 0.00000 -0.00160 -0.00160 -0.00351 D116 3.13856 0.00004 -0.00032 0.00219 0.00188 3.14043 D117 0.00010 0.00008 0.00000 0.00289 0.00290 0.00300 D118 3.14081 0.00012 0.00021 0.00350 0.00372 -3.13866 D119 -3.14036 0.00000 0.00034 -0.00095 -0.00060 -3.14097 D120 0.00035 0.00003 0.00055 -0.00033 0.00021 0.00056 D121 3.13125 0.00021 0.00038 0.00552 0.00590 3.13715 D122 0.00202 0.00002 -0.00011 0.00144 0.00133 0.00335 D123 -0.00948 0.00018 0.00018 0.00492 0.00510 -0.00438 D124 -3.13871 -0.00001 -0.00031 0.00084 0.00053 -3.13818 Item Value Threshold Converged? Maximum Force 0.003371 0.000002 NO RMS Force 0.000659 0.000001 NO Maximum Displacement 0.303441 0.000006 NO RMS Displacement 0.066195 0.000004 NO Predicted change in Energy=-3.185220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996762 7.877515 6.630956 2 9 0 -2.043947 10.756265 2.881522 3 9 0 2.372191 9.620842 -0.047380 4 8 0 1.096154 8.342923 4.396735 5 7 0 1.169883 11.105588 5.091086 6 7 0 2.227159 10.816000 5.884699 7 7 0 2.746803 12.490288 4.462505 8 7 0 -0.503551 7.348611 6.479916 9 7 0 3.752523 4.378202 12.063352 10 6 0 3.144546 11.670604 5.472021 11 6 0 1.500224 12.100045 4.250769 12 6 0 -0.053126 10.331030 5.163037 13 6 0 -0.041575 9.136038 4.168873 14 6 0 -1.345991 8.290724 4.347492 15 6 0 -1.360555 7.078133 3.405881 16 6 0 -1.488123 7.832703 5.776901 17 6 0 -2.223233 7.209135 8.010844 18 6 0 -0.898035 6.999208 7.755642 19 6 0 2.971737 4.824407 11.330233 20 6 0 0.097256 6.442639 8.690669 21 6 0 -0.139564 6.424573 10.071468 22 6 0 0.797222 5.890717 10.941376 23 6 0 1.995621 5.373371 10.433558 24 6 0 2.248768 5.393004 9.056988 25 6 0 1.301837 5.925389 8.196624 26 6 0 0.057402 9.665457 2.740503 27 6 0 1.179049 9.387383 1.960524 28 6 0 1.274076 9.902423 0.677992 29 6 0 0.285727 10.695924 0.119024 30 6 0 -0.841233 10.975104 0.883468 31 6 0 -0.934405 10.458971 2.164842 32 1 0 4.128730 11.709390 5.917891 33 1 0 0.810456 12.506143 3.525229 34 1 0 0.936877 7.870534 5.233943 35 1 0 -2.197759 8.931531 4.110853 36 1 0 -2.781398 6.993729 8.909894 37 1 0 -1.053788 6.842918 10.477184 38 1 0 0.607346 5.881681 12.008415 39 1 0 3.176986 4.991247 8.666850 40 1 0 1.490492 5.936198 7.129719 41 1 0 1.973035 8.772753 2.362701 42 1 0 0.394139 11.082567 -0.887074 43 1 0 -1.646616 11.587695 0.496738 44 1 0 -0.901358 10.987227 4.970598 45 1 0 -0.126760 9.960337 6.185175 46 1 0 -0.488595 6.446706 3.589590 47 1 0 -2.263802 6.486064 3.567132 48 1 0 -1.345425 7.403070 2.363002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822169 0.000000 3 F 8.744428 5.419403 0.000000 4 O 4.686183 4.240321 4.797032 0.000000 5 N 5.491137 3.915725 5.482139 2.849540 0.000000 6 N 6.039946 5.221588 6.053016 3.099890 1.353335 7 N 7.679088 5.334569 5.358462 4.464258 2.190704 8 N 2.553166 5.189737 7.485888 2.808444 4.340980 9 N 9.343927 12.593044 13.268777 9.030633 10.026976 10 C 7.310700 5.870874 5.938168 4.052852 2.088935 11 C 6.611954 4.030102 5.037942 3.781606 1.343206 12 C 4.103598 3.057696 5.790940 2.420875 1.449437 13 C 4.047081 2.879566 4.882427 1.405482 2.489424 14 C 2.847806 2.952135 5.908383 2.443199 3.847858 15 C 3.703686 3.777649 5.685401 2.935457 5.046130 16 C 1.734188 4.152033 7.212609 2.973831 4.271665 17 C 1.717315 6.238928 9.584844 5.036427 5.934693 18 C 2.537912 6.259843 8.857454 4.130933 5.313991 19 C 8.187041 11.477140 12.361849 7.998197 9.034759 20 C 3.984249 7.545748 9.572347 4.800703 5.987539 21 C 4.702312 8.607296 10.904867 6.116343 6.959221 22 C 6.076298 9.833974 11.710984 6.995356 7.845997 23 C 6.756804 10.115676 11.315162 6.787526 7.879224 24 C 6.290788 9.237335 10.038893 5.634581 7.037471 25 C 4.973939 7.923506 9.097562 4.508429 6.041212 26 C 5.259304 2.371796 3.623884 2.360340 2.972680 27 C 6.444380 3.620743 2.347290 2.651960 3.571097 28 C 7.601190 4.073557 1.345849 4.036427 4.575353 29 C 7.818148 3.614197 2.353046 4.948962 5.066651 30 C 6.875681 2.342356 3.609238 4.798426 4.665368 31 C 5.555485 1.353919 4.065706 3.685401 3.661836 32 H 8.121845 6.944777 6.559872 4.779491 3.130968 33 H 6.750159 3.409406 4.850517 4.263045 2.131350 34 H 4.174352 4.769344 5.745962 0.974390 3.246579 35 H 2.846099 2.205576 6.216952 3.358281 4.126547 36 H 2.453776 7.144353 10.662737 6.101175 6.863184 37 H 4.431592 8.601673 11.411426 6.621490 7.219773 38 H 6.774216 10.681343 12.745125 8.014631 8.686489 39 H 7.112705 9.693482 9.900437 5.813560 7.362046 40 H 4.914562 7.332972 8.115710 3.662926 5.566094 41 H 6.611984 4.509949 2.585938 2.256318 3.678486 42 H 8.848240 4.500339 2.598925 5.993088 6.028325 43 H 7.294996 2.556627 4.507260 5.767262 5.410464 44 H 4.100953 2.392299 6.145180 3.363289 2.078116 45 H 3.574043 3.901696 6.723449 2.703713 2.046928 46 H 4.193808 4.636031 5.611309 2.599721 5.168193 47 H 3.443891 4.330475 6.662129 3.927528 5.954211 48 H 4.600809 3.464204 4.954708 3.313714 5.241932 6 7 8 9 10 6 N 0.000000 7 N 2.257411 0.000000 8 N 4.453521 6.408712 0.000000 9 N 9.052499 11.162002 7.623139 0.000000 10 C 1.319944 1.359854 5.744919 9.848574 0.000000 11 C 2.201575 1.323284 5.617859 11.213214 2.092767 12 C 2.440429 3.604545 3.291182 9.875904 3.480667 13 C 3.303556 4.371757 2.957911 9.967697 4.274761 14 C 4.637610 5.865196 2.478813 10.041771 5.731760 15 C 5.743508 6.875919 3.202702 10.410812 6.756897 16 C 4.766026 6.430812 1.303057 8.883547 6.023626 17 C 6.110316 8.073571 2.306621 7.755428 7.427206 18 C 5.275904 7.367601 1.380281 6.859572 6.586298 19 C 8.130647 10.294757 6.478796 1.160254 9.012154 20 C 5.615714 7.840378 2.463572 5.384967 6.853999 21 C 6.512683 8.751255 3.726335 4.827378 7.711104 22 C 7.202300 9.451507 4.870533 3.504331 8.296438 23 C 7.097038 9.320314 5.077275 2.594859 8.098891 24 C 6.282737 8.469283 4.247465 3.511314 7.284413 25 C 5.488105 7.689569 2.869159 4.832312 6.620161 26 C 3.989682 4.263548 4.434597 11.336864 4.583913 27 C 4.305652 4.283198 5.235708 11.566408 4.626758 28 C 5.371479 4.815445 6.583634 12.895198 5.441308 29 C 6.084948 5.304947 7.231073 13.949884 6.146334 30 C 5.869638 5.289545 6.677253 13.769950 6.117595 31 C 4.894926 4.791325 5.336651 12.526913 5.389187 32 H 2.101242 2.153526 6.386728 9.573637 1.081167 33 H 3.229664 2.151320 6.087441 12.149845 3.152159 34 H 3.280866 5.021262 1.974763 8.170990 4.401252 35 H 5.126173 6.102221 3.314882 10.926157 6.155934 36 H 6.989077 8.975100 3.349525 7.712159 8.295115 37 H 6.902240 9.083702 4.066527 5.629510 8.123068 38 H 8.029396 10.256301 5.826686 3.486489 9.092495 39 H 6.524591 8.607973 4.887351 3.499042 7.404174 40 H 5.089717 7.186685 2.528509 5.646669 6.194132 41 H 4.079695 4.339120 5.011299 10.797281 4.408837 42 H 7.020536 6.011214 8.307877 14.964651 6.953316 43 H 6.680702 5.986995 7.421243 14.659947 6.907644 44 H 3.263819 3.978244 3.959270 10.753835 4.133736 45 H 2.522574 4.198286 2.655176 8.986770 3.759661 46 H 5.633256 6.910475 3.027811 9.698991 6.635689 47 H 6.654938 7.871376 3.510952 10.621912 7.730349 48 H 6.067437 6.858136 4.202463 11.368188 6.930922 11 12 13 14 15 11 C 0.000000 12 C 2.524785 0.000000 13 C 3.342033 1.554510 0.000000 14 C 4.756177 2.549404 1.564596 0.000000 15 C 5.841018 3.921518 2.560633 1.535324 0.000000 16 C 5.428582 2.945791 2.525260 1.507712 2.491462 17 C 7.205783 4.750327 4.820097 3.919125 4.686903 18 C 6.637342 4.305404 4.261980 3.672079 4.374994 19 C 10.257635 8.803806 8.885679 8.911610 9.308243 20 C 7.327160 5.252275 5.265009 4.935744 5.518881 21 C 8.293396 6.273800 6.496327 6.140186 6.807937 22 C 9.155009 7.336803 7.556619 7.337078 7.927777 23 C 9.149888 7.520249 7.586443 7.531103 7.972350 24 C 8.285196 6.696692 6.568839 6.595334 6.913891 25 C 7.330450 5.517993 5.323138 5.236566 5.600747 26 C 3.207780 2.514731 1.526539 2.538073 3.024496 27 C 3.564676 3.558767 2.535725 3.643639 3.724417 28 C 4.200645 4.696892 3.808481 4.788272 4.728559 29 C 4.529666 5.068534 4.352201 5.131027 5.157722 30 C 4.252836 4.398938 3.849091 4.411365 4.671044 31 C 3.601615 3.127650 2.561921 3.103975 3.626548 32 H 3.137030 4.467393 5.203138 6.642740 7.608612 33 H 1.080326 2.856450 3.535229 4.805844 5.847292 34 H 4.378670 2.653145 1.921781 2.484722 3.041037 35 H 4.871768 2.768599 2.166638 1.091852 2.152436 36 H 8.131063 5.711390 5.879915 4.955613 5.685074 37 H 8.539825 6.434937 6.788060 6.305129 7.081861 38 H 9.982302 8.190978 8.512952 8.264911 8.905488 39 H 8.535122 7.157068 6.911601 7.071119 7.254114 40 H 6.803047 5.056198 4.620910 4.618464 4.826951 41 H 3.854766 3.791496 2.729998 3.897137 3.882369 42 H 5.353140 6.112994 5.435202 6.182485 6.127308 43 H 4.925226 5.088493 4.698016 5.078257 5.374113 44 H 2.743011 1.089552 2.192918 2.803049 4.235589 45 H 3.311700 1.089772 2.179954 2.766082 4.189728 46 H 6.029328 4.213472 2.787096 2.170241 1.092138 47 H 6.793528 4.713573 3.510378 2.169824 1.091972 48 H 5.807146 4.252432 2.822122 2.173966 1.092433 16 17 18 19 20 16 C 0.000000 17 C 2.433049 0.000000 18 C 2.226731 1.365778 0.000000 19 C 7.731732 6.610067 5.699350 0.000000 20 C 3.596630 2.536602 1.474670 4.224761 0.000000 21 C 4.716433 3.033708 2.503704 3.718227 1.401076 22 C 5.972095 4.410147 3.775123 2.452905 2.420796 23 C 6.314209 5.199837 4.264719 1.434639 2.790123 24 C 5.538543 4.938780 3.765072 2.452270 2.421761 25 C 4.156535 3.756147 2.487366 3.717557 1.400944 26 C 3.868766 6.245903 5.759631 10.281662 6.767025 27 C 4.908724 7.275072 6.603109 10.574778 7.425406 28 C 6.157301 8.558954 7.952348 11.922186 8.806702 29 C 6.584540 8.985178 8.566501 12.937564 9.570740 30 C 5.851396 8.178749 7.939631 12.708450 9.076144 31 C 4.500096 6.811627 6.574825 11.445988 7.731861 32 H 6.826245 8.061029 7.129621 8.833746 7.188863 33 H 5.674023 7.575112 7.151340 11.162361 7.997282 34 H 2.485330 4.258513 3.238067 7.112264 3.833120 35 H 2.118189 4.263477 4.325233 9.783231 5.695297 36 H 3.491716 1.079925 2.208933 6.607765 2.939117 37 H 4.822964 2.754006 2.730472 4.583332 2.162582 38 H 6.857787 5.074927 4.647700 2.677332 3.403278 39 H 6.179719 5.874670 4.633358 2.676485 3.404680 40 H 3.781401 4.023494 2.688276 4.590695 2.152709 41 H 4.951775 7.207988 6.361785 9.849033 6.999369 42 H 7.649385 10.051222 9.645727 13.966787 10.646607 43 H 6.481142 8.715851 8.620108 13.580716 9.831236 44 H 3.308389 5.026374 4.864234 9.665721 5.957301 45 H 2.558676 3.911187 3.439406 7.902536 4.324567 46 H 2.775675 4.810172 4.222426 8.632687 5.134613 47 H 2.701517 4.502339 4.435341 9.509874 5.641553 48 H 3.443785 5.718940 5.426216 10.280983 6.560726 21 22 23 24 25 21 C 0.000000 22 C 1.385392 0.000000 23 C 2.407312 1.400603 0.000000 24 C 2.792388 2.430149 1.399790 0.000000 25 C 2.416994 2.790968 2.406228 1.385763 0.000000 26 C 8.017803 9.058163 9.020077 7.934351 6.730972 27 C 8.735238 9.645112 9.411237 8.213353 7.133682 28 C 10.115888 11.029879 10.779796 9.565169 8.505727 29 C 10.838656 11.852213 11.732132 10.576470 9.436001 30 C 10.277111 11.388461 11.429408 10.368914 9.141915 31 C 8.911951 10.044652 10.140022 9.126790 7.869977 32 H 7.962400 8.378025 8.067623 7.299652 6.829247 33 H 8.985615 9.937972 10.000304 9.125013 8.085154 34 H 5.162478 6.042680 5.864534 4.740769 3.562901 35 H 6.786011 8.054348 8.379830 7.533727 6.162596 36 H 2.941510 4.260290 5.269442 5.280769 4.280527 37 H 1.084170 2.132697 3.385317 3.876349 3.404671 38 H 2.145780 1.083838 2.160061 3.412329 3.874787 39 H 3.876452 3.412594 2.159375 1.084069 2.147072 40 H 3.398452 3.874458 3.389289 2.141124 1.083510 41 H 8.330792 9.125916 8.757570 7.504146 6.526304 42 H 11.919370 12.924009 12.779529 11.605824 10.484940 43 H 10.982007 12.145714 12.272901 11.261710 10.002166 44 H 6.886001 8.031798 8.351754 7.610336 6.394021 45 H 5.254052 6.327480 6.602539 5.894996 4.729442 46 H 6.491305 7.484064 7.359570 6.204505 4.970129 47 H 6.842701 8.006484 8.156505 7.190034 5.870293 48 H 7.863333 8.970321 8.967505 7.859265 6.574396 26 27 28 29 30 26 C 0.000000 27 C 1.394197 0.000000 28 C 2.406325 1.385346 0.000000 29 C 2.825978 2.429285 1.385252 0.000000 30 C 2.443624 2.786117 2.380629 1.390092 0.000000 31 C 1.394537 2.378389 2.719900 2.393792 1.384555 32 H 5.554203 5.454640 6.234639 7.030124 7.112321 33 H 3.041773 3.508679 3.886008 3.892874 3.471462 34 H 3.195695 3.615902 4.999896 5.879560 5.632642 35 H 2.739024 4.029212 4.978032 5.021502 4.053685 36 H 7.297828 8.349159 9.626607 10.019626 9.167284 37 H 8.310096 9.164789 10.526333 11.132450 10.447944 38 H 10.025646 10.657247 12.041153 12.831134 12.320949 39 H 8.167107 8.263932 9.568833 10.675582 10.608189 40 H 5.935177 6.223202 7.576447 8.558989 8.357222 41 H 2.146930 1.081634 2.145447 3.402894 3.867633 42 H 3.909080 3.405663 2.148595 1.083272 2.161599 43 H 3.410742 3.868905 3.376898 2.161452 1.083268 44 H 2.763986 3.993512 4.933130 5.003179 4.087590 45 H 3.462172 4.458822 5.682848 6.124494 5.445027 46 H 3.373340 3.752662 4.850401 5.540782 5.287140 47 H 4.022418 4.780383 5.703965 6.009366 5.420077 48 H 2.688647 3.236117 3.993471 4.305692 3.899058 31 32 33 34 35 31 C 0.000000 32 H 6.425283 0.000000 33 H 3.014317 4.167804 0.000000 34 H 4.429570 5.039100 4.942121 0.000000 35 H 2.777786 7.141873 4.708520 3.494709 0.000000 36 H 7.804807 8.884785 8.501926 5.301601 5.208312 37 H 9.065601 8.445602 9.158450 5.701783 6.797143 38 H 10.964694 9.135470 10.765185 7.068069 8.918615 39 H 9.437990 7.320931 9.407997 5.009315 8.072846 40 H 7.140421 6.462087 7.524558 2.764437 5.629278 41 H 3.366852 5.090209 4.079371 3.183025 4.525126 42 H 3.386457 7.787658 4.654922 6.933871 6.026953 43 H 2.136313 7.922016 4.006558 6.552315 4.518936 44 H 2.855243 5.169204 2.706752 3.627979 2.577926 45 H 4.130860 4.608668 3.799318 2.530503 3.106492 46 H 4.280996 7.378110 6.197456 2.600606 3.060607 47 H 4.417885 8.583337 6.759747 3.865147 2.506054 48 H 3.089779 7.819718 5.660384 3.697259 2.473388 36 37 38 39 40 36 H 0.000000 37 H 2.337472 0.000000 38 H 4.724517 2.455201 0.000000 39 H 6.290576 4.960388 4.308362 0.000000 40 H 4.747256 4.301282 4.958285 2.469812 0.000000 41 H 8.284642 8.873035 10.161850 7.449267 5.568065 42 H 11.080758 12.215460 13.906412 11.667299 9.589372 43 H 9.652639 11.066782 13.044449 11.555561 9.261603 44 H 5.916132 6.893549 8.824605 8.139223 5.991297 45 H 4.824101 5.385074 7.147340 6.462608 4.438621 46 H 5.819090 6.922093 8.508639 6.429107 4.087776 47 H 5.391729 7.024265 8.936668 7.605510 5.204719 48 H 6.715011 8.138720 9.958008 8.124506 5.737223 41 42 43 44 45 41 H 0.000000 42 H 4.288262 0.000000 43 H 4.950515 2.516898 0.000000 44 H 4.468462 5.999977 4.575084 0.000000 45 H 4.520045 7.179655 6.108729 1.769096 0.000000 46 H 3.602135 6.504687 6.110361 4.763810 4.383331 47 H 4.962902 6.930544 5.986224 4.907793 4.846821 48 H 3.590015 5.208433 4.591812 4.454540 4.757496 46 47 48 46 H 0.000000 47 H 1.775786 0.000000 48 H 1.775756 1.770380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344707 0.0731489 0.0651017 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4049193768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3624745611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.020839 0.005919 -0.007336 Rot= 1.000000 -0.000109 0.000540 -0.000381 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1462 585. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2927 906. Error on total polarization charges = 0.01043 SCF Done: E(RwB97XD) = -1794.99716608 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000149696 0.000716063 -0.000239000 2 9 -0.000092971 0.001361115 0.000040525 3 9 -0.000689798 0.000143775 0.000312254 4 8 -0.001266960 -0.000970243 0.001632108 5 7 0.001135330 -0.000395687 0.001108865 6 7 -0.000412474 -0.001894350 0.001293957 7 7 -0.000774076 0.000668215 -0.000868602 8 7 0.000187919 0.000080494 -0.001072446 9 7 -0.000248662 0.000407704 -0.000805008 10 6 -0.003082228 0.000266928 -0.001534799 11 6 0.001973155 0.000894409 0.000429820 12 6 0.001715233 0.000109684 -0.000370080 13 6 -0.000944784 0.000046523 -0.000001467 14 6 0.000096873 -0.000006039 0.000735135 15 6 0.000204425 -0.000029727 0.000226892 16 6 -0.000077233 -0.000971104 0.000022440 17 6 -0.000087379 -0.000128329 -0.000291760 18 6 0.000754266 -0.000140666 -0.000236371 19 6 0.000303575 -0.000736540 0.001567770 20 6 0.000402288 -0.000085637 0.000058979 21 6 0.000407050 -0.000301145 -0.000864952 22 6 0.000572260 -0.000173987 -0.000720714 23 6 0.000235297 0.000112532 -0.000238721 24 6 -0.000796132 0.000252006 0.000675742 25 6 -0.000758541 0.000271272 0.000217919 26 6 -0.000232919 -0.001078724 -0.000459655 27 6 0.000029294 0.000132457 0.000373866 28 6 0.000530788 0.000043022 -0.000178004 29 6 0.000274972 -0.000221683 -0.000127541 30 6 -0.000017607 -0.000103715 0.000232569 31 6 0.000138813 0.000274332 0.000010911 32 1 -0.000328098 -0.000077081 -0.000156759 33 1 0.000294265 0.000079288 -0.000354623 34 1 0.000674984 0.001110907 -0.000133053 35 1 0.000308890 -0.000295779 0.000340894 36 1 0.000074769 -0.000032478 -0.000106690 37 1 -0.000134356 0.000161055 -0.000107443 38 1 0.000330927 -0.000124726 0.000042269 39 1 0.000001693 0.000025858 0.000289700 40 1 -0.000207052 0.000172067 -0.000032650 41 1 0.000068761 0.000038018 0.000107497 42 1 0.000098054 -0.000049662 0.000080288 43 1 -0.000105208 0.000004534 0.000066514 44 1 -0.000517936 0.000557071 -0.000862370 45 1 0.000239379 0.000042114 0.000068001 46 1 -0.000146108 0.000002918 -0.000204929 47 1 -0.000195108 -0.000203491 -0.000014562 48 1 0.000212064 0.000046430 0.000047286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082228 RMS 0.000629439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002601460 RMS 0.000610316 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= 1.18D-04 DEPred=-3.19D-04 R=-3.69D-01 Trust test=-3.69D-01 RLast= 2.08D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00281 0.00301 0.00561 0.00742 Eigenvalues --- 0.01025 0.01103 0.01248 0.01444 0.01514 Eigenvalues --- 0.01612 0.01694 0.01703 0.01782 0.01797 Eigenvalues --- 0.02030 0.02098 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02208 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02261 0.02272 0.02277 0.02369 0.02454 Eigenvalues --- 0.02470 0.02527 0.02570 0.04219 0.04473 Eigenvalues --- 0.04758 0.05374 0.05458 0.05559 0.05619 Eigenvalues --- 0.05807 0.06614 0.07287 0.09465 0.12550 Eigenvalues --- 0.14983 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16053 0.16580 Eigenvalues --- 0.17413 0.17662 0.19676 0.21947 0.22108 Eigenvalues --- 0.22364 0.22729 0.23341 0.23512 0.23719 Eigenvalues --- 0.23759 0.24436 0.24635 0.24872 0.24977 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26053 0.27225 0.28467 0.28945 0.29006 Eigenvalues --- 0.30647 0.31442 0.32965 0.34176 0.34503 Eigenvalues --- 0.34541 0.34626 0.34650 0.34829 0.35169 Eigenvalues --- 0.35402 0.35476 0.35505 0.35555 0.35564 Eigenvalues --- 0.35600 0.35635 0.35823 0.35906 0.36031 Eigenvalues --- 0.36236 0.38349 0.40136 0.41956 0.42609 Eigenvalues --- 0.43188 0.43244 0.44286 0.45836 0.46293 Eigenvalues --- 0.46802 0.46827 0.46960 0.47146 0.47519 Eigenvalues --- 0.47928 0.48150 0.48315 0.49803 0.51834 Eigenvalues --- 0.52180 0.53683 0.54030 0.56019 0.59537 Eigenvalues --- 0.62497 0.64321 1.28225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.10371983D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41316 0.52224 0.06460 Iteration 1 RMS(Cart)= 0.11128496 RMS(Int)= 0.00125695 Iteration 2 RMS(Cart)= 0.00363896 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27714 -0.00045 0.00187 -0.00403 -0.00216 3.27498 R2 3.24525 0.00039 0.00096 -0.00141 -0.00046 3.24479 R3 2.55854 0.00040 0.00149 -0.00260 -0.00111 2.55743 R4 2.54329 -0.00076 -0.00334 0.00593 0.00259 2.54588 R5 2.65598 -0.00032 -0.00300 0.00549 0.00249 2.65847 R6 1.84133 -0.00076 -0.00252 0.00439 0.00187 1.84320 R7 2.55743 -0.00155 -0.00042 -0.00006 -0.00048 2.55695 R8 2.53829 0.00116 0.00205 -0.00320 -0.00115 2.53714 R9 2.73904 -0.00125 -0.00351 0.00569 0.00218 2.74122 R10 2.49433 -0.00002 -0.00026 0.00048 0.00022 2.49455 R11 2.56975 -0.00016 -0.00017 0.00019 0.00002 2.56977 R12 2.50065 -0.00260 -0.00265 0.00370 0.00105 2.50169 R13 2.46242 -0.00056 -0.00131 0.00224 0.00093 2.46335 R14 2.60835 -0.00060 -0.00062 0.00079 0.00017 2.60852 R15 2.19256 -0.00083 -0.00055 0.00084 0.00029 2.19285 R16 2.04311 -0.00037 -0.00026 0.00018 -0.00009 2.04302 R17 2.04152 0.00008 0.00032 -0.00053 -0.00022 2.04130 R18 2.93760 -0.00060 -0.00084 0.00096 0.00012 2.93772 R19 2.05895 0.00089 0.00087 -0.00087 0.00001 2.05896 R20 2.05937 0.00003 0.00069 -0.00129 -0.00060 2.05877 R21 2.95666 -0.00063 -0.00180 0.00283 0.00103 2.95769 R22 2.88474 -0.00024 0.00096 -0.00215 -0.00119 2.88355 R23 2.90134 0.00011 -0.00006 0.00024 0.00018 2.90152 R24 2.84916 -0.00167 -0.00221 0.00270 0.00049 2.84965 R25 2.06330 -0.00049 0.00033 -0.00104 -0.00071 2.06259 R26 2.06384 -0.00015 -0.00022 0.00028 0.00006 2.06390 R27 2.06353 0.00027 0.00032 -0.00036 -0.00004 2.06349 R28 2.06440 -0.00003 0.00000 -0.00002 -0.00003 2.06437 R29 2.58095 0.00050 0.00032 -0.00032 0.00000 2.58095 R30 2.04076 -0.00012 -0.00010 0.00009 -0.00001 2.04075 R31 2.78672 0.00013 -0.00014 0.00040 0.00025 2.78697 R32 2.71107 0.00064 0.00077 -0.00097 -0.00020 2.71088 R33 2.64765 -0.00076 -0.00087 0.00114 0.00026 2.64791 R34 2.64740 -0.00107 -0.00100 0.00117 0.00017 2.64757 R35 2.61801 0.00039 -0.00008 0.00041 0.00033 2.61834 R36 2.04878 0.00014 0.00038 -0.00061 -0.00023 2.04856 R37 2.64676 -0.00098 -0.00068 0.00062 -0.00006 2.64669 R38 2.04816 -0.00002 0.00017 -0.00034 -0.00017 2.04799 R39 2.64522 -0.00060 -0.00062 0.00077 0.00015 2.64537 R40 2.61871 0.00047 0.00002 0.00027 0.00030 2.61901 R41 2.04859 -0.00011 0.00009 -0.00026 -0.00018 2.04841 R42 2.04754 0.00000 0.00009 -0.00017 -0.00008 2.04745 R43 2.63465 -0.00029 -0.00017 0.00013 -0.00005 2.63460 R44 2.63529 0.00076 0.00022 0.00008 0.00030 2.63560 R45 2.61792 -0.00027 0.00035 -0.00086 -0.00051 2.61742 R46 2.04399 0.00007 -0.00008 0.00021 0.00014 2.04413 R47 2.61775 -0.00038 0.00016 -0.00057 -0.00041 2.61734 R48 2.62689 0.00021 -0.00004 0.00022 0.00017 2.62707 R49 2.04709 -0.00008 0.00000 -0.00007 -0.00007 2.04702 R50 2.61643 -0.00015 -0.00029 0.00047 0.00018 2.61661 R51 2.04708 0.00006 0.00013 -0.00020 -0.00007 2.04701 A1 1.56461 -0.00089 -0.00142 0.00170 0.00028 1.56489 A2 1.85517 0.00022 0.00414 -0.00740 -0.00326 1.85190 A3 1.91044 0.00112 -0.00020 0.00188 0.00168 1.91212 A4 2.11266 -0.00064 -0.00216 0.00321 0.00106 2.11372 A5 2.25778 -0.00048 0.00210 -0.00459 -0.00249 2.25529 A6 1.79373 -0.00243 -0.00061 -0.00193 -0.00254 1.79119 A7 1.78909 -0.00141 0.00026 -0.00262 -0.00237 1.78672 A8 1.95707 -0.00025 -0.00051 0.00065 0.00015 1.95722 A9 2.00323 0.00242 0.00059 0.00222 0.00281 2.00605 A10 2.12582 -0.00125 -0.00012 -0.00152 -0.00164 2.12418 A11 2.15410 -0.00116 -0.00046 -0.00071 -0.00117 2.15293 A12 1.92827 0.00030 -0.00004 0.00045 0.00041 1.92869 A13 2.14294 0.00023 -0.00021 0.00096 0.00076 2.14369 A14 2.21189 -0.00052 0.00029 -0.00150 -0.00121 2.21068 A15 1.95280 0.00057 -0.00095 0.00246 0.00152 1.95432 A16 1.90317 -0.00022 0.00212 -0.00516 -0.00304 1.90013 A17 1.86017 -0.00025 -0.00049 0.00094 0.00045 1.86061 A18 1.93457 -0.00054 -0.00310 0.00429 0.00119 1.93576 A19 1.91650 0.00010 0.00146 -0.00192 -0.00046 1.91605 A20 1.89433 0.00034 0.00113 -0.00087 0.00026 1.89460 A21 1.91360 0.00013 0.00111 -0.00284 -0.00173 1.91186 A22 1.92996 -0.00130 -0.00509 0.00721 0.00213 1.93209 A23 1.87017 0.00053 0.00091 -0.00156 -0.00067 1.86950 A24 1.91359 0.00116 0.00038 0.00186 0.00224 1.91583 A25 1.90952 -0.00144 -0.00132 0.00042 -0.00089 1.90864 A26 1.92650 0.00088 0.00402 -0.00523 -0.00121 1.92529 A27 1.94400 0.00058 -0.00127 0.00165 0.00041 1.94441 A28 1.92939 -0.00077 -0.00683 0.01055 0.00372 1.93311 A29 1.88447 0.00010 0.00308 -0.00437 -0.00130 1.88317 A30 1.91838 -0.00061 -0.00076 -0.00130 -0.00203 1.91635 A31 1.89991 -0.00019 0.00288 -0.00505 -0.00217 1.89774 A32 1.88623 0.00093 0.00321 -0.00188 0.00132 1.88754 A33 1.92398 0.00025 -0.00154 0.00333 0.00179 1.92578 A34 1.92358 0.00013 0.00144 -0.00232 -0.00088 1.92270 A35 1.92882 -0.00017 -0.00013 -0.00019 -0.00032 1.92851 A36 1.89874 -0.00013 0.00058 -0.00116 -0.00058 1.89816 A37 1.89810 -0.00014 -0.00106 0.00145 0.00040 1.89850 A38 1.88989 0.00005 0.00072 -0.00117 -0.00045 1.88944 A39 1.98364 0.00108 0.00124 -0.00125 0.00000 1.98363 A40 2.14250 0.00148 -0.00037 0.00240 0.00203 2.14453 A41 2.15690 -0.00257 -0.00078 -0.00152 -0.00230 2.15460 A42 1.92488 0.00047 0.00034 0.00008 0.00042 1.92530 A43 2.11036 -0.00021 0.00104 -0.00226 -0.00123 2.10913 A44 2.24772 -0.00026 -0.00137 0.00220 0.00082 2.24855 A45 1.99446 -0.00041 0.00037 -0.00127 -0.00090 1.99356 A46 2.08137 0.00023 -0.00040 0.00107 0.00067 2.08204 A47 2.20732 0.00018 0.00001 0.00021 0.00023 2.20755 A48 2.11258 0.00020 0.00075 -0.00116 -0.00042 2.11217 A49 2.08986 0.00022 -0.00015 0.00059 0.00044 2.09030 A50 2.08073 -0.00042 -0.00060 0.00057 -0.00002 2.08071 A51 2.10540 0.00030 0.00039 -0.00036 0.00003 2.10543 A52 2.10175 -0.00033 -0.00112 0.00157 0.00046 2.10221 A53 2.07591 0.00003 0.00071 -0.00118 -0.00047 2.07544 A54 2.08661 0.00032 0.00092 -0.00133 -0.00041 2.08620 A55 2.09779 0.00020 0.00119 -0.00177 -0.00058 2.09721 A56 2.09875 -0.00052 -0.00211 0.00310 0.00098 2.09974 A57 2.09081 0.00014 0.00048 -0.00071 -0.00023 2.09058 A58 2.09090 0.00063 0.00152 -0.00209 -0.00057 2.09033 A59 2.10147 -0.00077 -0.00200 0.00280 0.00080 2.10227 A60 2.08561 0.00054 0.00159 -0.00228 -0.00069 2.08492 A61 2.09851 -0.00054 -0.00209 0.00307 0.00098 2.09949 A62 2.09906 0.00000 0.00050 -0.00079 -0.00029 2.09877 A63 2.10650 0.00003 -0.00032 0.00062 0.00030 2.10680 A64 2.08665 -0.00028 -0.00142 0.00217 0.00075 2.08740 A65 2.09001 0.00026 0.00174 -0.00280 -0.00106 2.08895 A66 2.10187 -0.00166 -0.00130 0.00032 -0.00097 2.10091 A67 2.13824 0.00157 0.00094 -0.00003 0.00092 2.13916 A68 2.04286 0.00008 0.00017 -0.00019 -0.00001 2.04285 A69 2.09320 0.00013 0.00052 -0.00084 -0.00032 2.09288 A70 2.08965 -0.00012 -0.00111 0.00193 0.00081 2.09046 A71 2.10034 -0.00001 0.00059 -0.00107 -0.00048 2.09985 A72 2.06821 0.00010 0.00133 -0.00236 -0.00103 2.06718 A73 2.07660 -0.00013 -0.00021 0.00027 0.00006 2.07666 A74 2.13837 0.00003 -0.00112 0.00209 0.00097 2.13934 A75 2.06186 0.00003 0.00080 -0.00154 -0.00073 2.06113 A76 2.10344 -0.00012 -0.00181 0.00325 0.00143 2.10488 A77 2.11788 0.00009 0.00101 -0.00171 -0.00070 2.11718 A78 2.08132 0.00017 -0.00003 0.00034 0.00030 2.08162 A79 2.11764 0.00002 0.00095 -0.00172 -0.00077 2.11686 A80 2.08423 -0.00020 -0.00091 0.00138 0.00047 2.08470 A81 2.08205 0.00115 0.00121 -0.00097 0.00023 2.08229 A82 2.05238 -0.00071 -0.00091 0.00083 -0.00008 2.05230 A83 2.14873 -0.00045 -0.00032 0.00013 -0.00019 2.14853 A84 3.13224 0.00084 0.00815 -0.00009 0.00806 3.14031 A85 3.14693 -0.00033 -0.00601 0.00553 -0.00048 3.14645 D1 0.00567 -0.00019 -0.00555 0.00810 0.00255 0.00822 D2 3.12947 -0.00031 0.00491 -0.01463 -0.00975 3.11972 D3 0.00373 0.00016 0.00382 -0.00486 -0.00104 0.00269 D4 -3.11677 0.00008 0.00365 -0.00564 -0.00198 -3.11876 D5 1.26479 0.00006 -0.03092 0.04893 0.01800 1.28279 D6 -0.84725 -0.00064 -0.02887 0.04384 0.01497 -0.83228 D7 -2.94764 -0.00128 -0.03137 0.04699 0.01562 -2.93202 D8 0.00416 0.00011 0.00148 -0.00152 -0.00004 0.00412 D9 3.07942 0.00009 -0.00202 0.00552 0.00349 3.08291 D10 -0.00538 -0.00011 -0.00102 0.00066 -0.00036 -0.00574 D11 -3.13418 -0.00018 -0.00523 0.00793 0.00270 -3.13148 D12 -3.07346 -0.00010 0.00310 -0.00755 -0.00446 -3.07792 D13 0.08092 -0.00016 -0.00111 -0.00028 -0.00140 0.07953 D14 -1.58649 -0.00026 -0.01196 0.02157 0.00962 -1.57688 D15 2.55032 0.00019 -0.00888 0.01810 0.00922 2.55955 D16 0.50863 0.00003 -0.01103 0.02125 0.01022 0.51885 D17 1.47418 -0.00022 -0.01639 0.03051 0.01413 1.48831 D18 -0.67219 0.00023 -0.01331 0.02704 0.01374 -0.65845 D19 -2.71389 0.00007 -0.01546 0.03019 0.01473 -2.69915 D20 -0.00172 -0.00008 -0.00151 0.00193 0.00042 -0.00130 D21 3.13122 0.00001 -0.00020 0.00059 0.00039 3.13161 D22 -0.00136 0.00002 0.00093 -0.00155 -0.00062 -0.00198 D23 -3.13415 -0.00008 -0.00041 -0.00018 -0.00059 -3.13474 D24 0.00399 0.00005 0.00009 0.00047 0.00056 0.00455 D25 3.13217 0.00013 0.00450 -0.00713 -0.00263 3.12954 D26 -0.01341 0.00016 0.00565 -0.00896 -0.00332 -0.01673 D27 -3.13704 0.00024 -0.00491 0.01394 0.00901 -3.12803 D28 0.01662 -0.00005 -0.00263 0.00514 0.00251 0.01913 D29 -3.13367 -0.00008 -0.00352 0.00572 0.00219 -3.13148 D30 0.96346 0.00034 0.00156 -0.00235 -0.00079 0.96267 D31 3.08537 -0.00044 -0.00379 0.00596 0.00217 3.08754 D32 -1.08278 0.00047 0.00058 0.00094 0.00153 -1.08125 D33 3.09192 0.00009 0.00143 -0.00421 -0.00279 3.08913 D34 -1.06936 -0.00070 -0.00391 0.00409 0.00017 -1.06919 D35 1.04568 0.00021 0.00046 -0.00092 -0.00047 1.04521 D36 -1.09837 0.00023 0.00181 -0.00381 -0.00200 -1.10037 D37 1.02353 -0.00055 -0.00353 0.00449 0.00096 1.02449 D38 3.13857 0.00036 0.00084 -0.00052 0.00032 3.13889 D39 -1.00582 -0.00054 -0.01903 -0.06687 -0.08590 -1.09172 D40 1.13233 -0.00146 -0.02559 -0.05998 -0.08558 1.04675 D41 -3.09091 -0.00072 -0.02377 -0.05889 -0.08266 3.10961 D42 -3.11787 -0.00063 -0.01741 -0.06917 -0.08658 3.07874 D43 -0.97971 -0.00155 -0.02397 -0.06228 -0.08627 -1.06598 D44 1.08023 -0.00080 -0.02215 -0.06119 -0.08334 0.99689 D45 1.06055 -0.00015 -0.01859 -0.06758 -0.08615 0.97440 D46 -3.08448 -0.00107 -0.02515 -0.06069 -0.08584 3.11286 D47 -1.02454 -0.00032 -0.02333 -0.05959 -0.08291 -1.10745 D48 -0.05934 0.00035 0.02261 0.00331 0.02592 -0.03342 D49 3.10490 0.00083 0.03055 -0.00188 0.02866 3.13357 D50 2.01405 0.00002 0.02373 -0.00074 0.02299 2.03705 D51 -1.10489 0.00050 0.03167 -0.00593 0.02574 -1.07915 D52 -2.16193 0.00109 0.02590 -0.00146 0.02444 -2.13749 D53 1.00231 0.00157 0.03384 -0.00665 0.02719 1.02950 D54 1.01608 -0.00049 -0.00893 0.01726 0.00833 1.02441 D55 3.11225 -0.00041 -0.00827 0.01646 0.00819 3.12045 D56 -1.08267 -0.00037 -0.00654 0.01341 0.00688 -1.07580 D57 -1.12840 0.00052 0.00112 0.00361 0.00473 -1.12367 D58 0.96778 0.00060 0.00178 0.00282 0.00459 0.97237 D59 3.05604 0.00064 0.00351 -0.00024 0.00327 3.05931 D60 3.09197 -0.00014 -0.00405 0.00965 0.00560 3.09757 D61 -1.09504 -0.00006 -0.00339 0.00885 0.00546 -1.08958 D62 0.99322 -0.00002 -0.00166 0.00580 0.00414 0.99736 D63 2.39430 -0.00008 -0.00552 0.00191 -0.00360 2.39070 D64 -0.76686 -0.00017 0.00598 -0.02307 -0.01707 -0.78393 D65 -1.73582 -0.00029 -0.01221 0.01028 -0.00194 -1.73777 D66 1.38620 -0.00038 -0.00071 -0.01470 -0.01541 1.37079 D67 0.33543 -0.00031 -0.00726 0.00233 -0.00494 0.33050 D68 -2.82573 -0.00041 0.00425 -0.02265 -0.01841 -2.84413 D69 -0.01204 -0.00010 -0.00158 0.00101 -0.00056 -0.01260 D70 3.13898 -0.00006 -0.00061 0.00039 -0.00022 3.13876 D71 3.10634 -0.00002 -0.00135 0.00179 0.00045 3.10679 D72 -0.02582 0.00002 -0.00038 0.00117 0.00079 -0.02503 D73 2.82536 0.00006 -0.00051 0.00248 0.00197 2.82733 D74 -0.31345 0.00004 -0.00126 0.00355 0.00229 -0.31116 D75 -0.32609 0.00001 -0.00151 0.00312 0.00161 -0.32449 D76 2.81828 -0.00001 -0.00226 0.00419 0.00193 2.82021 D77 3.13331 -0.00002 -0.00185 0.00321 0.00136 3.13467 D78 -0.02489 -0.00006 -0.00332 0.00545 0.00213 -0.02276 D79 -0.01105 0.00000 -0.00111 0.00215 0.00104 -0.01001 D80 3.11393 -0.00004 -0.00257 0.00438 0.00181 3.11574 D81 -3.13730 0.00003 0.00193 -0.00320 -0.00127 -3.13857 D82 -0.00321 0.00005 0.00292 -0.00478 -0.00186 -0.00507 D83 0.00702 0.00001 0.00119 -0.00215 -0.00096 0.00607 D84 3.14112 0.00003 0.00218 -0.00373 -0.00155 3.13957 D85 0.00786 -0.00002 -0.00006 -0.00018 -0.00024 0.00762 D86 3.14004 -0.00002 -0.00028 0.00024 -0.00005 3.13999 D87 -3.11737 0.00002 0.00141 -0.00241 -0.00100 -3.11837 D88 0.01481 0.00002 0.00118 -0.00199 -0.00081 0.01400 D89 3.13703 0.00003 0.00150 -0.00243 -0.00093 3.13610 D90 -0.00058 0.00003 0.00116 -0.00183 -0.00067 -0.00125 D91 0.00486 0.00003 0.00171 -0.00282 -0.00112 0.00374 D92 -3.13276 0.00003 0.00137 -0.00223 -0.00085 -3.13361 D93 -3.14100 -0.00002 -0.00142 0.00243 0.00102 -3.13998 D94 0.00467 -0.00004 -0.00194 0.00314 0.00120 0.00587 D95 -0.00339 -0.00002 -0.00108 0.00184 0.00076 -0.00263 D96 -3.14090 -0.00004 -0.00161 0.00255 0.00093 -3.13996 D97 0.00011 0.00000 -0.00010 0.00017 0.00007 0.00017 D98 -3.13397 -0.00002 -0.00109 0.00173 0.00065 -3.13332 D99 3.13762 0.00002 0.00042 -0.00053 -0.00011 3.13751 D100 0.00354 0.00000 -0.00056 0.00103 0.00047 0.00401 D101 -3.11186 0.00008 0.00285 -0.00246 0.00040 -3.11147 D102 0.02561 0.00017 0.00123 0.00205 0.00329 0.02890 D103 0.00828 -0.00036 -0.00465 0.00246 -0.00219 0.00610 D104 -3.13743 -0.00026 -0.00627 0.00697 0.00070 -3.13672 D105 -0.02299 0.00042 -0.00108 0.00582 0.00474 -0.01825 D106 3.11068 -0.00015 -0.00373 0.00362 -0.00011 3.11058 D107 3.14053 0.00091 0.00663 0.00078 0.00741 -3.13524 D108 -0.00898 0.00034 0.00398 -0.00142 0.00257 -0.00642 D109 3.13636 0.00015 0.00226 -0.00178 0.00048 3.13684 D110 -0.00232 0.00012 0.00235 -0.00215 0.00020 -0.00212 D111 -0.00109 0.00006 0.00390 -0.00633 -0.00243 -0.00352 D112 -3.13977 0.00003 0.00399 -0.00670 -0.00271 3.14071 D113 3.14101 0.00012 0.00102 0.00024 0.00127 -3.14091 D114 0.00177 -0.00008 -0.00107 0.00106 -0.00002 0.00175 D115 -0.00351 0.00015 0.00094 0.00061 0.00155 -0.00196 D116 3.14043 -0.00005 -0.00116 0.00143 0.00027 3.14070 D117 0.00300 -0.00017 -0.00170 0.00049 -0.00121 0.00179 D118 -3.13866 -0.00030 -0.00214 -0.00060 -0.00274 -3.14139 D119 -3.14097 0.00003 0.00042 -0.00032 0.00009 -3.14088 D120 0.00056 -0.00010 -0.00003 -0.00141 -0.00144 -0.00088 D121 3.13715 -0.00062 -0.00339 -0.00224 -0.00564 3.13152 D122 0.00335 -0.00008 -0.00080 -0.00007 -0.00087 0.00249 D123 -0.00438 -0.00050 -0.00296 -0.00117 -0.00413 -0.00851 D124 -3.13818 0.00005 -0.00037 0.00100 0.00063 -3.13755 Item Value Threshold Converged? Maximum Force 0.002601 0.000002 NO RMS Force 0.000610 0.000001 NO Maximum Displacement 0.433935 0.000006 NO RMS Displacement 0.111880 0.000004 NO Predicted change in Energy=-3.779587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993210 7.918198 6.703301 2 9 0 -2.004811 10.787373 2.796527 3 9 0 2.456903 9.410319 0.045253 4 8 0 1.072852 8.436096 4.529076 5 7 0 1.105498 11.236203 5.060107 6 7 0 2.144642 10.997337 5.893144 7 7 0 2.681801 12.608764 4.403076 8 7 0 -0.509494 7.363816 6.505187 9 7 0 3.794119 4.217530 11.953096 10 6 0 3.061558 11.842705 5.460509 11 6 0 1.445027 12.192228 4.180730 12 6 0 -0.114180 10.455064 5.140277 13 6 0 -0.064916 9.203422 4.219591 14 6 0 -1.369257 8.358386 4.404742 15 6 0 -1.400514 7.158797 3.446871 16 6 0 -1.497646 7.878574 5.828566 17 6 0 -2.209276 7.207748 8.055722 18 6 0 -0.890143 6.988568 7.777870 19 6 0 3.002355 4.689581 11.248240 20 6 0 0.110910 6.398175 8.685819 21 6 0 -0.109076 6.348237 10.068756 22 6 0 0.833287 5.784351 10.913611 23 6 0 2.020018 5.268493 10.377741 24 6 0 2.256429 5.318496 8.998888 25 6 0 1.303842 5.880939 8.164017 26 6 0 0.075634 9.649247 2.767050 27 6 0 1.211097 9.310503 2.032413 28 6 0 1.345123 9.750406 0.725905 29 6 0 0.384468 10.525632 0.097822 30 6 0 -0.754999 10.866418 0.817609 31 6 0 -0.887699 10.425848 2.123573 32 1 0 4.033785 11.914632 5.927865 33 1 0 0.768655 12.556047 3.421118 34 1 0 0.882292 8.001057 5.381012 35 1 0 -2.221342 9.004307 4.185514 36 1 0 -2.758727 6.978323 8.956659 37 1 0 -1.014261 6.764095 10.496388 38 1 0 0.655942 5.751088 11.982233 39 1 0 3.175142 4.917110 8.586752 40 1 0 1.479549 5.914634 7.095424 41 1 0 1.984230 8.705664 2.486862 42 1 0 0.522633 10.852938 -0.925495 43 1 0 -1.538964 11.470363 0.377111 44 1 0 -0.959013 11.093491 4.883768 45 1 0 -0.217297 10.144556 6.179442 46 1 0 -0.532773 6.516951 3.613880 47 1 0 -2.307329 6.572161 3.607813 48 1 0 -1.392226 7.498134 2.408525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946916 0.000000 3 F 8.732684 5.419657 0.000000 4 O 4.639864 4.242905 4.792638 0.000000 5 N 5.523463 3.872887 5.505352 2.850204 0.000000 6 N 6.044417 5.181802 6.067451 3.093440 1.353081 7 N 7.713507 5.278521 5.410291 4.473896 2.190969 8 N 2.552535 5.264112 7.397191 2.749294 4.437548 9 N 9.344684 12.674114 13.059476 8.962012 10.198223 10 C 7.321646 5.820533 5.967169 4.053086 2.086705 11 C 6.657976 3.973791 5.085772 3.790566 1.342598 12 C 4.143374 3.029535 5.801830 2.420505 1.450592 13 C 4.049138 2.880487 4.881340 1.406800 2.491693 14 C 2.848571 2.981655 5.895016 2.446507 3.851720 15 C 3.703743 3.735597 5.614270 2.986670 5.050531 16 C 1.733045 4.232209 7.171569 2.933763 4.317471 17 C 1.717072 6.365112 9.528492 4.971763 6.015802 18 C 2.538071 6.362954 8.767038 4.062432 5.423211 19 C 8.187016 11.562276 12.169215 7.931363 9.205939 20 C 3.984522 7.643631 9.446485 4.728316 6.127113 21 C 4.702052 8.728405 10.790330 6.036901 7.103096 22 C 6.076355 9.948471 11.571732 6.917473 8.003768 23 C 6.756841 10.204514 11.140283 6.718461 8.045319 24 C 6.291811 9.302476 9.846359 5.576693 7.201243 25 C 4.974814 7.989382 8.927508 4.449155 6.192936 26 C 5.282841 2.371592 3.624322 2.360278 2.972735 27 C 6.436763 3.620370 2.347509 2.648967 3.589764 28 C 7.609690 4.072448 1.347220 4.033069 4.588062 29 C 7.863827 3.613886 2.354076 4.947327 5.064491 30 C 6.952911 2.341879 3.610134 4.798176 4.647255 31 C 5.629866 1.353331 4.066581 3.686369 3.640431 32 H 8.121049 6.894971 6.585079 4.777442 3.128600 33 H 6.814249 3.348198 4.913476 4.277161 2.131135 34 H 4.095709 4.772680 5.738967 0.975380 3.258676 35 H 2.848625 2.270572 6.260398 3.360448 4.100504 36 H 2.452747 7.281791 10.608042 6.034036 6.945854 37 H 4.431219 8.743902 11.325975 6.539147 7.351618 38 H 6.773463 10.808375 12.614472 7.933009 8.843326 39 H 7.113543 9.737485 9.677913 5.767809 7.526726 40 H 4.916666 7.373254 7.929688 3.620679 5.709775 41 H 6.570645 4.510194 2.584842 2.252535 3.714483 42 H 8.897887 4.499524 2.600943 5.991345 6.026114 43 H 7.399553 2.556768 4.507867 5.767770 5.383164 44 H 4.187021 2.354564 6.157335 3.363931 2.076937 45 H 3.596775 3.879759 6.731918 2.703151 2.048021 46 H 4.190676 4.590366 5.481317 2.664344 5.200658 47 H 3.444459 4.303221 6.591273 3.968450 5.959012 48 H 4.602684 3.368219 4.904825 3.384246 5.219451 6 7 8 9 10 6 N 0.000000 7 N 2.259544 0.000000 8 N 4.541091 6.489430 0.000000 9 N 9.241730 11.342524 7.622329 0.000000 10 C 1.320059 1.359862 5.822732 10.041595 0.000000 11 C 2.202178 1.323838 5.704105 11.380849 2.091213 12 C 2.441955 3.605467 3.402215 10.029762 3.480431 13 C 3.301675 4.378867 2.967448 9.977894 4.275574 14 C 4.639708 5.871694 2.477949 10.039162 5.734740 15 C 5.769469 6.876173 3.192061 10.391878 6.775235 16 C 4.795531 6.471050 1.303548 8.883461 6.052779 17 C 6.163953 8.150792 2.306030 7.757040 7.483291 18 C 5.369575 7.465562 1.380372 6.859553 6.674485 19 C 8.318684 10.472463 6.479287 1.160407 9.201549 20 C 5.752164 7.970118 2.464248 5.384825 6.982253 21 C 6.642974 8.892869 3.727031 4.829657 7.840793 22 C 7.355267 9.611279 4.871547 3.507418 8.450158 23 C 7.276455 9.487579 5.077941 2.594937 8.275521 24 C 6.473590 8.628466 4.248789 3.507701 7.465498 25 C 5.660507 7.829883 2.870336 4.829651 6.777992 26 C 3.983792 4.269358 4.420321 11.301067 4.580580 27 C 4.315340 4.319900 5.172595 11.446848 4.646299 28 C 5.375353 4.845462 6.521925 12.753827 5.453470 29 C 6.075070 5.305882 7.200734 13.855157 6.136766 30 C 5.846889 5.263357 6.684089 13.744136 6.088987 31 C 4.871484 4.764722 5.358882 12.533242 5.360900 32 H 2.100356 2.152827 6.456362 9.777843 1.081120 33 H 3.230144 2.151080 6.172877 12.307678 3.150456 34 H 3.291428 5.042375 1.899187 8.123183 4.417440 35 H 5.094112 6.089355 3.317004 10.928601 6.131161 36 H 7.041351 9.057391 3.349234 7.716243 8.352305 37 H 7.006345 9.216805 4.067449 5.632718 8.231930 38 H 8.174127 10.419954 5.827277 3.492965 9.242709 39 H 6.729533 8.769725 4.888336 3.493539 7.599353 40 H 5.265139 7.314747 2.530771 5.642195 6.349624 41 H 4.108559 4.403710 4.915908 10.631493 4.454687 42 H 7.010393 6.011539 8.273711 14.852251 6.943114 43 H 6.649762 5.942996 7.448279 14.664542 6.866176 44 H 3.265082 3.972737 4.091643 10.947443 4.130247 45 H 2.527440 4.199114 2.814960 9.195443 3.761843 46 H 5.695389 6.933000 3.012869 9.672221 6.685275 47 H 6.680191 7.871748 3.500530 10.602627 7.748293 48 H 6.074243 6.833335 4.192839 11.347219 6.930086 11 12 13 14 15 11 C 0.000000 12 C 2.523806 0.000000 13 C 3.348792 1.554573 0.000000 14 C 4.761169 2.551919 1.565143 0.000000 15 C 5.828472 3.922710 2.561524 1.535418 0.000000 16 C 5.475610 3.004334 2.529177 1.507971 2.489977 17 C 7.294829 4.840899 4.826685 3.919087 4.679530 18 C 6.743183 4.424433 4.271759 3.672048 4.364288 19 C 10.424235 8.958838 8.898584 8.910924 9.292128 20 C 7.459675 5.392576 5.277074 4.935680 5.505409 21 C 8.440161 6.415291 6.508975 6.140831 6.795159 22 C 9.314870 7.486296 7.570120 7.337726 7.913986 23 C 9.309763 7.673744 7.599568 7.530693 7.956774 24 C 8.433339 6.847846 6.582018 6.594900 6.898176 25 C 7.464508 5.663604 5.335811 5.235967 5.585511 26 C 3.215662 2.513479 1.525906 2.536941 2.973804 27 C 3.601990 3.567240 2.534448 3.632177 3.667566 28 C 4.231819 4.702423 3.806999 4.779061 4.653881 29 C 4.535688 5.067542 4.351915 5.130504 5.073250 30 C 4.231840 4.389228 3.849059 4.419850 4.590878 31 C 3.576815 3.114433 2.562146 3.116093 3.561982 32 H 3.135476 4.467241 5.202712 6.645273 7.635765 33 H 1.080210 2.854651 3.545772 4.812333 5.816894 34 H 4.395823 2.659522 1.921401 2.479972 3.108296 35 H 4.858511 2.730641 2.165867 1.091478 2.150641 36 H 8.225926 5.800528 5.886212 4.955315 5.677595 37 H 8.683333 6.566683 6.800717 6.306816 7.071116 38 H 10.147630 8.338635 8.526244 8.265458 8.891741 39 H 8.679498 7.305256 6.924055 7.069877 7.237415 40 H 6.921331 5.194042 4.633779 4.618159 4.811928 41 H 3.913574 3.808456 2.729306 3.878756 3.843294 42 H 5.358922 6.112073 5.434890 6.181705 6.038440 43 H 4.888028 5.074308 4.698563 5.092644 5.294544 44 H 2.735123 1.089555 2.193833 2.806879 4.212056 45 H 3.309249 1.089454 2.179442 2.768930 4.216835 46 H 6.036703 4.244271 2.793367 2.171647 1.092169 47 H 6.781855 4.715430 3.510871 2.169256 1.091951 48 H 5.764134 4.223661 2.819525 2.173809 1.092419 16 17 18 19 20 16 C 0.000000 17 C 2.432416 0.000000 18 C 2.227321 1.365779 0.000000 19 C 7.732564 6.610176 5.699153 0.000000 20 C 3.597628 2.536867 1.474803 4.224422 0.000000 21 C 4.716913 3.033464 2.503647 3.717973 1.401215 22 C 5.972998 4.410303 3.775344 2.452621 2.421087 23 C 6.315179 5.199943 4.264625 1.434535 2.789888 24 C 5.540579 4.939773 3.765759 2.451841 2.422183 25 C 4.158511 3.756880 2.487875 3.717083 1.401034 26 C 3.870836 6.257138 5.755020 10.251563 6.752965 27 C 4.878370 7.238838 6.543460 10.463890 7.345739 28 C 6.133696 8.533760 7.896478 11.793128 8.724733 29 C 6.587161 9.003556 8.550941 12.854751 9.532283 30 C 5.881193 8.239604 7.968766 12.691299 9.089760 31 C 4.537357 6.876999 6.617097 11.458482 7.764177 32 H 6.848091 8.102983 7.206503 9.031699 7.309347 33 H 5.728061 7.678016 7.261523 11.319652 8.128290 34 H 2.424749 4.164277 3.148267 7.062924 3.753133 35 H 2.119111 4.266882 4.329009 9.787030 5.699480 36 H 3.490809 1.079917 2.209356 6.609065 2.940195 37 H 4.823307 2.753496 2.730592 4.582804 2.162884 38 H 6.857970 5.074329 4.647408 2.677908 3.403252 39 H 6.181651 5.875455 4.633765 2.676778 3.404833 40 H 3.784928 4.025139 2.689704 4.589724 2.153216 41 H 4.896379 7.130319 6.261406 9.691607 6.874657 42 H 7.651517 10.070402 9.626934 13.868519 10.601500 43 H 6.528477 8.807966 8.676329 13.593529 9.873389 44 H 3.393886 5.169473 5.023044 9.859463 6.135660 45 H 2.626230 4.014131 3.601105 8.112682 4.519405 46 H 2.773054 4.797689 4.205823 8.609289 5.114001 47 H 2.700749 4.494161 4.423933 9.492785 5.627104 48 H 3.442750 5.713381 5.416790 10.263570 6.547805 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.407148 1.400570 0.000000 24 C 2.792956 2.430745 1.399867 0.000000 25 C 2.417175 2.791239 2.405945 1.385920 0.000000 26 C 8.015341 9.048641 8.994124 7.896016 6.695961 27 C 8.666066 9.563063 9.307884 8.096951 7.026171 28 C 10.048796 10.944446 10.663065 9.429451 8.384509 29 C 10.821910 11.817888 11.661444 10.480814 9.353177 30 C 10.315760 11.413997 11.420754 10.333512 9.113920 31 C 8.964324 10.088114 10.157973 9.123625 7.870579 32 H 8.080534 8.525326 8.247898 7.489939 6.989879 33 H 9.137746 10.099381 10.152289 9.257814 8.206009 34 H 5.068488 5.960355 5.807636 4.708865 3.523879 35 H 6.791827 8.060159 8.383861 7.536856 6.165293 36 H 2.941839 4.261196 5.270616 5.282859 4.282172 37 H 1.084051 2.132465 3.384930 3.876813 3.404926 38 H 2.145514 1.083748 2.160554 3.413069 3.874972 39 H 3.876926 3.413307 2.159959 1.083974 2.146960 40 H 3.398889 3.874684 3.388688 2.140583 1.083466 41 H 8.211244 8.992711 8.607056 7.345304 6.377468 42 H 11.898107 12.882217 12.696116 11.494759 10.389913 43 H 11.054806 12.205578 12.293989 11.251023 9.997956 44 H 7.079826 8.231544 8.543359 7.786132 6.561345 45 H 5.436039 6.521309 6.812289 6.112238 4.942755 46 H 6.470967 7.462499 7.336567 6.181768 4.947870 47 H 6.828342 7.991170 8.139866 7.173789 5.854685 48 H 7.851616 8.956921 8.951152 7.841963 6.558185 26 27 28 29 30 26 C 0.000000 27 C 1.394172 0.000000 28 C 2.405848 1.385077 0.000000 29 C 2.826342 2.429505 1.385035 0.000000 30 C 2.443722 2.786064 2.380001 1.390184 0.000000 31 C 1.394698 2.378498 2.719410 2.394167 1.384650 32 H 5.548845 5.470247 6.242849 7.016854 7.081379 33 H 3.059014 3.557782 3.932951 3.913372 3.457546 34 H 3.193747 3.610523 4.994442 5.876513 5.631666 35 H 2.775623 4.063402 5.024463 5.080738 4.118301 36 H 7.312913 8.315272 9.605797 10.046993 9.239933 37 H 8.321937 9.114565 10.485565 11.146111 10.515467 38 H 10.022574 10.581897 11.965551 12.810511 12.361480 39 H 8.115973 8.131343 9.407584 10.550134 10.545135 40 H 5.886691 6.102301 7.436531 8.451446 8.302068 41 H 2.147462 1.081706 2.144973 3.402797 3.867639 42 H 3.909421 3.406216 2.149230 1.083235 2.161235 43 H 3.411041 3.868832 3.376073 2.161044 1.083231 44 H 2.763481 4.002331 4.939711 5.003267 4.077601 45 H 3.460571 4.464729 5.686613 6.123188 5.436861 46 H 3.301296 3.653225 4.724629 5.410500 5.175556 47 H 3.981689 4.728607 5.634450 5.932599 5.351225 48 H 2.628772 3.194282 3.923904 4.202587 3.779208 31 32 33 34 35 31 C 0.000000 32 H 6.396102 0.000000 33 H 2.994140 4.166086 0.000000 34 H 4.429829 5.054406 4.960043 0.000000 35 H 2.837425 7.115644 4.705235 3.473941 0.000000 36 H 7.878911 8.926307 8.613689 5.204638 5.211259 37 H 9.139392 8.537108 9.315844 5.594110 6.804611 38 H 11.019500 9.276554 10.936766 6.977801 8.924742 39 H 9.414115 7.534737 9.530389 5.004465 8.074535 40 H 7.118583 6.624748 7.623271 2.765699 5.631186 41 H 3.367341 5.132120 4.144382 3.175979 4.545486 42 H 3.386482 7.773283 4.674842 6.930701 6.088452 43 H 2.136653 7.878057 3.971120 6.552678 4.588137 44 H 2.840688 5.166473 2.695042 3.633291 2.538842 45 H 4.120514 4.611741 3.794172 2.537946 3.048296 46 H 4.198388 7.439283 6.180740 2.706979 3.060224 47 H 4.366831 8.610131 6.730781 3.919140 2.501293 48 H 2.984503 7.831527 5.592605 3.776512 2.472586 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.724422 2.454281 0.000000 39 H 6.292554 4.960762 4.309429 0.000000 40 H 4.749591 4.302003 4.958424 2.468633 0.000000 41 H 8.205951 8.770015 10.032743 7.278742 5.411414 42 H 11.110218 12.228659 13.880061 11.521837 9.467718 43 H 9.760886 11.172468 13.122750 11.513737 9.225686 44 H 6.063169 7.088599 9.029815 8.303676 6.136658 45 H 4.919028 5.540641 7.330586 6.680567 4.648714 46 H 5.806292 6.903755 8.486985 6.406059 4.066126 47 H 5.383204 7.011514 8.921101 7.588578 5.190012 48 H 6.709365 8.129895 9.945001 8.105124 5.720279 41 42 43 44 45 41 H 0.000000 42 H 4.288500 0.000000 43 H 4.950505 2.515587 0.000000 44 H 4.484368 6.000056 4.559422 0.000000 45 H 4.533461 7.178400 6.096853 1.769009 0.000000 46 H 3.520787 6.365578 6.002115 4.768544 4.454340 47 H 4.921975 6.847234 5.917786 4.887580 4.872731 48 H 3.586743 5.102655 4.463942 4.386467 4.754347 46 47 48 46 H 0.000000 47 H 1.775424 0.000000 48 H 1.776023 1.770064 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298014 0.0726320 0.0653771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7559215955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.7135235614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.039907 -0.002724 -0.000094 Rot= 0.999999 -0.000199 -0.000649 0.001059 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2909 1729. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3142 1512. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99729431 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000428091 0.000918415 -0.000245986 2 9 -0.000796157 0.000431547 0.000335443 3 9 -0.001498146 0.000447029 0.000678184 4 8 -0.002387419 0.000798773 0.000091766 5 7 -0.000330775 -0.001518911 0.001334556 6 7 -0.000277311 -0.001090856 0.000660992 7 7 -0.001453486 -0.000274531 -0.000575123 8 7 -0.000541700 0.001051213 0.000726233 9 7 -0.000715955 0.000642046 -0.000768628 10 6 -0.001806670 0.000269488 -0.001032024 11 6 0.002281136 0.001572602 0.000233064 12 6 0.001669781 -0.000191892 -0.000262567 13 6 0.000974761 -0.000230776 0.000156197 14 6 0.000682420 0.000131834 0.000294269 15 6 -0.000098535 -0.000367788 0.000289008 16 6 0.000339404 -0.000674340 -0.000696456 17 6 0.000012084 -0.000223492 -0.000155990 18 6 0.000562886 -0.000078785 -0.000128045 19 6 0.001051853 -0.001122020 0.001338055 20 6 0.000412115 -0.000038016 0.000108659 21 6 0.000554256 -0.000407098 -0.000905261 22 6 0.000383457 -0.000042014 -0.001123233 23 6 0.000170903 0.000123985 0.000088664 24 6 -0.001139702 0.000409346 0.000742404 25 6 -0.000712511 0.000211806 0.000240365 26 6 0.000211802 0.000076456 -0.000658263 27 6 -0.000229732 -0.000023615 0.000302982 28 6 0.001467412 -0.000306822 -0.000856861 29 6 0.000101940 -0.000168610 -0.000047541 30 6 0.000057046 -0.000138741 0.000249957 31 6 0.000785482 0.000490542 -0.000257740 32 1 -0.000226184 -0.000042819 -0.000129251 33 1 0.000143479 -0.000058893 -0.000428417 34 1 0.001243452 -0.000786085 -0.000555965 35 1 -0.000219488 0.000356295 -0.000075555 36 1 0.000110807 -0.000113527 -0.000099185 37 1 -0.000186180 0.000271024 -0.000128220 38 1 0.000403331 -0.000159542 0.000084907 39 1 0.000069456 -0.000016418 0.000355840 40 1 -0.000285471 0.000290710 -0.000146999 41 1 -0.000015641 0.000197272 0.000216298 42 1 0.000189143 -0.000091812 0.000075776 43 1 -0.000179950 0.000020142 0.000100251 44 1 -0.000311008 0.000309683 -0.000579483 45 1 -0.000057348 -0.000376890 0.000830138 46 1 0.000174155 0.000193104 -0.000012025 47 1 -0.000152303 -0.000371783 0.000071348 48 1 -0.000002798 -0.000297236 0.000263460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387419 RMS 0.000652855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002718666 RMS 0.000514335 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= -1.28D-04 DEPred=-3.78D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 2.70D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00251 0.00298 0.00427 0.00590 0.00772 Eigenvalues --- 0.01077 0.01104 0.01253 0.01488 0.01557 Eigenvalues --- 0.01641 0.01696 0.01749 0.01797 0.01808 Eigenvalues --- 0.02033 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02191 0.02203 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02465 Eigenvalues --- 0.02500 0.02530 0.02566 0.04205 0.04499 Eigenvalues --- 0.04932 0.05372 0.05465 0.05561 0.05630 Eigenvalues --- 0.05877 0.06659 0.07289 0.09495 0.12546 Eigenvalues --- 0.15545 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.16352 0.16646 Eigenvalues --- 0.17633 0.18793 0.20437 0.21970 0.22149 Eigenvalues --- 0.22344 0.22722 0.23269 0.23518 0.23720 Eigenvalues --- 0.23738 0.24402 0.24626 0.24892 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25163 Eigenvalues --- 0.26273 0.27278 0.28336 0.28966 0.29033 Eigenvalues --- 0.30640 0.31129 0.33018 0.34329 0.34502 Eigenvalues --- 0.34544 0.34626 0.34779 0.34838 0.35177 Eigenvalues --- 0.35404 0.35495 0.35506 0.35556 0.35570 Eigenvalues --- 0.35612 0.35752 0.35852 0.35980 0.36044 Eigenvalues --- 0.36385 0.39519 0.40278 0.41981 0.42612 Eigenvalues --- 0.43143 0.43219 0.44416 0.45837 0.46589 Eigenvalues --- 0.46797 0.46814 0.46981 0.47161 0.47605 Eigenvalues --- 0.47946 0.48174 0.48396 0.49932 0.51882 Eigenvalues --- 0.52227 0.53689 0.54041 0.56271 0.59748 Eigenvalues --- 0.63103 0.64267 1.28438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38770521D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36848 0.25989 0.26419 0.10744 Iteration 1 RMS(Cart)= 0.06084173 RMS(Int)= 0.00045876 Iteration 2 RMS(Cart)= 0.00116009 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27498 0.00004 0.00267 -0.00251 0.00016 3.27514 R2 3.24479 0.00043 0.00107 -0.00027 0.00080 3.24560 R3 2.55743 0.00094 0.00186 -0.00093 0.00093 2.55836 R4 2.54588 -0.00169 -0.00418 0.00246 -0.00172 2.54415 R5 2.65847 -0.00103 -0.00385 0.00248 -0.00137 2.65709 R6 1.84320 -0.00038 -0.00296 0.00225 -0.00071 1.84250 R7 2.55695 -0.00109 -0.00016 -0.00089 -0.00106 2.55590 R8 2.53714 0.00127 0.00240 -0.00091 0.00149 2.53863 R9 2.74122 -0.00203 -0.00404 0.00151 -0.00254 2.73868 R10 2.49455 -0.00003 -0.00034 0.00026 -0.00008 2.49447 R11 2.56977 -0.00025 -0.00017 -0.00012 -0.00029 2.56948 R12 2.50169 -0.00263 -0.00287 0.00041 -0.00246 2.49923 R13 2.46335 -0.00057 -0.00151 0.00098 -0.00054 2.46281 R14 2.60852 -0.00073 -0.00058 -0.00011 -0.00068 2.60784 R15 2.19285 -0.00122 -0.00062 0.00014 -0.00047 2.19238 R16 2.04302 -0.00026 -0.00020 -0.00024 -0.00044 2.04259 R17 2.04130 0.00019 0.00037 -0.00014 0.00023 2.04153 R18 2.93772 -0.00108 -0.00058 -0.00074 -0.00132 2.93639 R19 2.05896 0.00056 0.00070 0.00024 0.00094 2.05990 R20 2.05877 0.00090 0.00088 -0.00002 0.00086 2.05963 R21 2.95769 -0.00073 -0.00156 0.00080 -0.00077 2.95693 R22 2.88355 0.00015 0.00118 -0.00132 -0.00014 2.88341 R23 2.90152 0.00028 -0.00015 0.00046 0.00031 2.90183 R24 2.84965 -0.00101 -0.00167 0.00024 -0.00143 2.84822 R25 2.06259 0.00040 0.00077 -0.00041 0.00036 2.06295 R26 2.06390 0.00002 -0.00022 0.00013 -0.00010 2.06380 R27 2.06349 0.00034 0.00031 0.00016 0.00047 2.06396 R28 2.06437 -0.00034 0.00000 -0.00030 -0.00030 2.06407 R29 2.58095 0.00013 0.00017 -0.00002 0.00016 2.58111 R30 2.04075 -0.00012 -0.00009 -0.00008 -0.00017 2.04057 R31 2.78697 -0.00013 -0.00024 0.00018 -0.00006 2.78692 R32 2.71088 0.00077 0.00076 0.00017 0.00093 2.71181 R33 2.64791 -0.00096 -0.00089 -0.00013 -0.00102 2.64689 R34 2.64757 -0.00124 -0.00094 -0.00036 -0.00129 2.64628 R35 2.61834 0.00026 -0.00024 0.00049 0.00025 2.61859 R36 2.04856 0.00021 0.00044 -0.00014 0.00030 2.04886 R37 2.64669 -0.00099 -0.00056 -0.00051 -0.00107 2.64563 R38 2.04799 0.00002 0.00023 -0.00019 0.00004 2.04803 R39 2.64537 -0.00068 -0.00062 -0.00013 -0.00075 2.64462 R40 2.61901 0.00039 -0.00013 0.00052 0.00039 2.61940 R41 2.04841 -0.00007 0.00016 -0.00025 -0.00009 2.04833 R42 2.04745 0.00011 0.00012 -0.00002 0.00010 2.04755 R43 2.63460 -0.00044 -0.00018 -0.00029 -0.00047 2.63413 R44 2.63560 0.00022 -0.00007 0.00035 0.00028 2.63587 R45 2.61742 0.00001 0.00057 -0.00057 -0.00001 2.61741 R46 2.04413 -0.00003 -0.00012 0.00013 0.00001 2.04414 R47 2.61734 -0.00024 0.00038 -0.00057 -0.00019 2.61715 R48 2.62707 0.00025 -0.00010 0.00034 0.00024 2.62730 R49 2.04702 -0.00008 0.00003 -0.00013 -0.00009 2.04692 R50 2.61661 -0.00026 -0.00034 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-0.00031 2.07636 A74 2.13934 -0.00009 -0.00145 0.00109 -0.00037 2.13897 A75 2.06113 0.00007 0.00109 -0.00080 0.00029 2.06142 A76 2.10488 -0.00025 -0.00230 0.00139 -0.00091 2.10397 A77 2.11718 0.00018 0.00121 -0.00059 0.00062 2.11779 A78 2.08162 0.00004 -0.00023 0.00036 0.00012 2.08174 A79 2.11686 0.00016 0.00123 -0.00068 0.00055 2.11741 A80 2.08470 -0.00020 -0.00100 0.00032 -0.00067 2.08403 A81 2.08229 0.00039 0.00075 0.00033 0.00107 2.08336 A82 2.05230 -0.00012 -0.00054 0.00004 -0.00049 2.05180 A83 2.14853 -0.00027 -0.00020 -0.00040 -0.00060 2.14793 A84 3.14031 0.00013 -0.00042 0.00731 0.00689 3.14720 A85 3.14645 -0.00032 -0.00290 -0.00404 -0.00693 3.13952 D1 0.00822 -0.00041 -0.00494 -0.00340 -0.00834 -0.00012 D2 3.11972 0.00006 0.00865 -0.00772 0.00095 3.12066 D3 0.00269 0.00033 0.00296 0.00372 0.00668 0.00938 D4 -3.11876 0.00018 0.00378 0.00049 0.00427 -3.11449 D5 1.28279 -0.00011 -0.03446 0.02822 -0.00624 1.27655 D6 -0.83228 0.00100 -0.03214 0.02699 -0.00515 -0.83742 D7 -2.93202 -0.00020 -0.03355 0.02582 -0.00773 -2.93975 D8 0.00412 0.00008 0.00107 0.00055 0.00162 0.00574 D9 3.08291 0.00005 -0.00348 0.00474 0.00124 3.08415 D10 -0.00574 -0.00004 -0.00066 -0.00058 -0.00124 -0.00698 D11 -3.13148 -0.00023 -0.00557 0.00140 -0.00417 -3.13565 D12 -3.07792 -0.00002 0.00469 -0.00546 -0.00078 -3.07869 D13 0.07953 -0.00021 -0.00021 -0.00348 -0.00371 0.07582 D14 -1.57688 -0.00015 -0.01450 0.01109 -0.00341 -1.58029 D15 2.55955 0.00014 -0.01237 0.01119 -0.00118 2.55837 D16 0.51885 -0.00007 -0.01450 0.01188 -0.00262 0.51623 D17 1.48831 -0.00015 -0.02030 0.01647 -0.00382 1.48448 D18 -0.65845 0.00014 -0.01816 0.01657 -0.00159 -0.66004 D19 -2.69915 -0.00007 -0.02029 0.01726 -0.00303 -2.70218 D20 -0.00130 -0.00011 -0.00118 -0.00038 -0.00156 -0.00285 D21 3.13161 0.00001 -0.00036 0.00059 0.00023 3.13185 D22 -0.00198 0.00008 0.00079 0.00006 0.00086 -0.00113 D23 -3.13474 -0.00004 -0.00004 -0.00093 -0.00097 -3.13570 D24 0.00455 -0.00003 -0.00005 0.00030 0.00025 0.00481 D25 3.12954 0.00017 0.00508 -0.00173 0.00334 3.13288 D26 -0.01673 0.00036 0.00547 0.00207 0.00754 -0.00919 D27 -3.12803 -0.00010 -0.00818 0.00635 -0.00181 -3.12984 D28 0.01913 -0.00011 -0.00315 0.00090 -0.00224 0.01688 D29 -3.13148 -0.00015 -0.00371 -0.00008 -0.00379 -3.13527 D30 0.96267 0.00002 -0.00314 -0.00667 -0.00981 0.95286 D31 3.08754 -0.00037 -0.00736 -0.00328 -0.01064 3.07690 D32 -1.08125 0.00043 -0.00468 -0.00348 -0.00815 -1.08940 D33 3.08913 -0.00012 -0.00163 -0.00950 -0.01113 3.07800 D34 -1.06919 -0.00051 -0.00584 -0.00612 -0.01196 -1.08115 D35 1.04521 0.00030 -0.00316 -0.00631 -0.00947 1.03574 D36 -1.10037 -0.00007 -0.00175 -0.00839 -0.01014 -1.11051 D37 1.02449 -0.00046 -0.00596 -0.00501 -0.01097 1.01352 D38 3.13889 0.00034 -0.00328 -0.00520 -0.00848 3.13041 D39 -1.09172 0.00092 0.04356 0.00548 0.04904 -1.04268 D40 1.04675 0.00093 0.03957 0.00685 0.04640 1.09315 D41 3.10961 0.00028 0.03882 0.00592 0.04474 -3.12884 D42 3.07874 0.00079 0.04413 0.00475 0.04889 3.12762 D43 -1.06598 0.00079 0.04013 0.00612 0.04624 -1.01973 D44 0.99689 0.00015 0.03939 0.00519 0.04458 1.04147 D45 0.97440 0.00089 0.04340 0.00552 0.04893 1.02333 D46 3.11286 0.00090 0.03941 0.00689 0.04629 -3.12403 D47 -1.10745 0.00025 0.03867 0.00596 0.04463 -1.06282 D48 -0.03342 -0.00002 -0.00370 0.02700 0.02330 -0.01012 D49 3.13357 0.00020 -0.00012 0.03157 0.03145 -3.11817 D50 2.03705 0.00051 -0.00118 0.02435 0.02317 2.06022 D51 -1.07915 0.00073 0.00240 0.02892 0.03132 -1.04783 D52 -2.13749 -0.00030 -0.00075 0.02385 0.02310 -2.11439 D53 1.02950 -0.00008 0.00283 0.02842 0.03125 1.06075 D54 1.02441 -0.00056 -0.01107 0.00096 -0.01011 1.01430 D55 3.12045 -0.00061 -0.01043 0.00040 -0.01003 3.11042 D56 -1.07580 -0.00043 -0.00823 -0.00037 -0.00860 -1.08440 D57 -1.12367 0.00014 -0.00328 -0.00323 -0.00651 -1.13018 D58 0.97237 0.00009 -0.00264 -0.00379 -0.00643 0.96594 D59 3.05931 0.00027 -0.00044 -0.00456 -0.00501 3.05430 D60 3.09757 0.00010 -0.00677 0.00005 -0.00672 3.09085 D61 -1.08958 0.00005 -0.00613 -0.00052 -0.00664 -1.09622 D62 0.99736 0.00023 -0.00393 -0.00129 -0.00521 0.99215 D63 2.39070 -0.00039 -0.00296 -0.00109 -0.00404 2.38665 D64 -0.78393 0.00013 0.01195 -0.00580 0.00616 -0.77778 D65 -1.73777 0.00001 -0.00789 0.00257 -0.00533 -1.74310 D66 1.37079 0.00052 0.00701 -0.00214 0.00487 1.37566 D67 0.33050 0.00015 -0.00308 -0.00017 -0.00325 0.32725 D68 -2.84413 0.00066 0.01183 -0.00488 0.00695 -2.83718 D69 -0.01260 -0.00020 -0.00061 -0.00342 -0.00403 -0.01664 D70 3.13876 -0.00015 0.00001 -0.00235 -0.00234 3.13642 D71 3.10679 -0.00003 -0.00147 0.00011 -0.00136 3.10543 D72 -0.02503 0.00002 -0.00085 0.00117 0.00033 -0.02470 D73 2.82733 0.00005 -0.00166 0.00306 0.00140 2.82873 D74 -0.31116 0.00004 -0.00247 0.00334 0.00086 -0.31030 D75 -0.32449 0.00000 -0.00230 0.00194 -0.00037 -0.32485 D76 2.82021 -0.00001 -0.00311 0.00221 -0.00091 2.81931 D77 3.13467 -0.00003 -0.00224 0.00130 -0.00094 3.13373 D78 -0.02276 -0.00009 -0.00391 0.00163 -0.00228 -0.02504 D79 -0.01001 -0.00002 -0.00143 0.00103 -0.00040 -0.01041 D80 3.11574 -0.00008 -0.00310 0.00136 -0.00174 3.11400 D81 -3.13857 0.00005 0.00226 -0.00109 0.00116 -3.13741 D82 -0.00507 0.00008 0.00334 -0.00143 0.00191 -0.00316 D83 0.00607 0.00003 0.00146 -0.00083 0.00063 0.00670 D84 3.13957 0.00007 0.00254 -0.00116 0.00138 3.14095 D85 0.00762 -0.00001 0.00008 -0.00042 -0.00034 0.00729 D86 3.13999 -0.00002 -0.00025 -0.00026 -0.00051 3.13948 D87 -3.11837 0.00005 0.00175 -0.00074 0.00100 -3.11737 D88 0.01400 0.00004 0.00142 -0.00059 0.00083 0.01483 D89 3.13610 0.00004 0.00165 -0.00073 0.00092 3.13702 D90 -0.00125 0.00004 0.00127 -0.00041 0.00086 -0.00039 D91 0.00374 0.00005 0.00196 -0.00088 0.00108 0.00482 D92 -3.13361 0.00004 0.00158 -0.00056 0.00102 -3.13259 D93 -3.13998 -0.00003 -0.00163 0.00094 -0.00069 -3.14067 D94 0.00587 -0.00005 -0.00218 0.00095 -0.00123 0.00463 D95 -0.00263 -0.00003 -0.00125 0.00062 -0.00063 -0.00326 D96 -3.13996 -0.00005 -0.00180 0.00063 -0.00118 -3.14114 D97 0.00017 -0.00001 -0.00013 0.00001 -0.00012 0.00006 D98 -3.13332 -0.00004 -0.00120 0.00034 -0.00086 -3.13418 D99 3.13751 0.00001 0.00042 0.00000 0.00042 3.13793 D100 0.00401 -0.00002 -0.00065 0.00034 -0.00032 0.00370 D101 -3.11147 0.00003 0.00179 0.00077 0.00256 -3.10891 D102 0.02890 0.00000 -0.00156 0.00351 0.00194 0.03084 D103 0.00610 -0.00017 -0.00160 -0.00354 -0.00514 0.00096 D104 -3.13672 -0.00021 -0.00495 -0.00080 -0.00576 3.14070 D105 -0.01825 -0.00005 -0.00402 0.00322 -0.00080 -0.01905 D106 3.11058 -0.00003 -0.00255 -0.00014 -0.00269 3.10789 D107 -3.13524 0.00017 -0.00054 0.00767 0.00713 -3.12811 D108 -0.00642 0.00019 0.00094 0.00431 0.00525 -0.00117 D109 3.13684 0.00008 0.00123 0.00102 0.00224 3.13908 D110 -0.00212 0.00005 0.00138 0.00037 0.00175 -0.00037 D111 -0.00352 0.00011 0.00461 -0.00174 0.00287 -0.00065 D112 3.14071 0.00008 0.00477 -0.00239 0.00237 -3.14011 D113 -3.14091 0.00004 -0.00023 0.00162 0.00139 -3.13952 D114 0.00175 -0.00004 -0.00081 -0.00013 -0.00094 0.00081 D115 -0.00196 0.00008 -0.00038 0.00227 0.00189 -0.00008 D116 3.14070 0.00000 -0.00096 0.00052 -0.00044 3.14025 D117 0.00179 -0.00006 -0.00031 -0.00158 -0.00189 -0.00010 D118 -3.14139 -0.00007 0.00041 -0.00300 -0.00259 3.13920 D119 -3.14088 0.00001 0.00027 0.00019 0.00046 -3.14042 D120 -0.00088 0.00001 0.00100 -0.00123 -0.00024 -0.00112 D121 3.13152 -0.00005 0.00148 -0.00506 -0.00358 3.12794 D122 0.00249 -0.00007 0.00002 -0.00175 -0.00173 0.00075 D123 -0.00851 -0.00005 0.00077 -0.00366 -0.00289 -0.01141 D124 -3.13755 -0.00007 -0.00069 -0.00036 -0.00105 -3.13859 Item Value Threshold Converged? Maximum Force 0.002719 0.000002 NO RMS Force 0.000514 0.000001 NO Maximum Displacement 0.246901 0.000006 NO RMS Displacement 0.061054 0.000004 NO Predicted change in Energy=-2.215261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995978 7.897351 6.665098 2 9 0 -1.983327 10.853352 2.860490 3 9 0 2.384817 9.448854 -0.023915 4 8 0 1.081996 8.390773 4.459065 5 7 0 1.125747 11.166978 5.080733 6 7 0 2.166272 10.900360 5.902645 7 7 0 2.703825 12.550353 4.451698 8 7 0 -0.506898 7.357763 6.490304 9 7 0 3.792058 4.312089 11.998841 10 6 0 3.082735 11.754709 5.487164 11 6 0 1.465784 12.144563 4.224351 12 6 0 -0.096015 10.390218 5.146048 13 6 0 -0.059629 9.166105 4.189625 14 6 0 -1.360323 8.315517 4.371552 15 6 0 -1.375559 7.103323 3.429020 16 6 0 -1.495298 7.851790 5.799290 17 6 0 -2.215892 7.205724 8.029983 18 6 0 -0.892649 6.995317 7.764767 19 6 0 2.994675 4.766213 11.288971 20 6 0 0.107187 6.424406 8.686364 21 6 0 -0.121183 6.387917 10.067813 22 6 0 0.819921 5.841158 10.925451 23 6 0 2.014130 5.328480 10.404837 24 6 0 2.258504 5.366120 9.027381 25 6 0 1.307530 5.911629 8.179201 26 6 0 0.061726 9.655015 2.749344 27 6 0 1.175038 9.314090 1.982973 28 6 0 1.296339 9.793880 0.689328 29 6 0 0.344553 10.613746 0.106256 30 6 0 -0.771130 10.960947 0.859688 31 6 0 -0.891217 10.480478 2.152601 32 1 0 4.057252 11.810227 5.951445 33 1 0 0.789105 12.529066 3.475102 34 1 0 0.912035 7.933048 5.303008 35 1 0 -2.214973 8.953926 4.139718 36 1 0 -2.769455 6.981527 8.929607 37 1 0 -1.032352 6.802536 10.484192 38 1 0 0.636665 5.818406 11.993373 39 1 0 3.183789 4.968087 8.626986 40 1 0 1.490025 5.936340 7.111447 41 1 0 1.941163 8.676699 2.403547 42 1 0 0.472988 10.971497 -0.908046 43 1 0 -1.546284 11.601017 0.455970 44 1 0 -0.939360 11.039806 4.911484 45 1 0 -0.194092 10.050660 6.177059 46 1 0 -0.500405 6.474660 3.606817 47 1 0 -2.275685 6.507356 3.594830 48 1 0 -1.367516 7.428933 2.386453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923256 0.000000 3 F 8.723704 5.419695 0.000000 4 O 4.662608 4.244519 4.786856 0.000000 5 N 5.494478 3.833299 5.531242 2.845294 0.000000 6 N 6.020649 5.145492 6.105632 3.091537 1.352522 7 N 7.683575 5.232700 5.454555 4.464582 2.190832 8 N 2.552886 5.251145 7.427632 2.778061 4.377503 9 N 9.347745 12.635373 13.149651 8.990457 10.097471 10 C 7.295031 5.777269 6.014652 4.046728 2.083366 11 C 6.625962 3.927303 5.114610 3.780651 1.343387 12 C 4.114812 3.000036 5.811129 2.420214 1.449249 13 C 4.044731 2.883404 4.879466 1.406074 2.490518 14 C 2.847908 3.018617 5.884782 2.445045 3.848937 15 C 3.705191 3.841266 5.618247 2.959408 5.049552 16 C 1.733130 4.228959 7.177438 2.954513 4.286802 17 C 1.717496 6.331108 9.542716 5.003185 5.962898 18 C 2.539080 6.334504 8.799159 4.095630 5.355438 19 C 8.189759 11.527058 12.258893 7.965136 9.110703 20 C 3.985563 7.610954 9.497570 4.763077 6.044007 21 C 4.703330 8.680622 10.839389 6.075947 7.018919 22 C 6.077798 9.900701 11.634131 6.955816 7.913192 23 C 6.759137 10.169614 11.219347 6.752682 7.951312 24 C 6.292622 9.280807 9.930288 5.603767 7.106976 25 C 4.975518 7.971138 8.997978 4.476207 6.103461 26 C 5.269920 2.372889 3.623565 2.358475 2.975491 27 C 6.428594 3.621413 2.347195 2.644278 3.609951 28 C 7.598067 4.073405 1.346308 4.028097 4.604230 29 C 7.845786 3.614173 2.352997 4.942912 5.065743 30 C 6.930970 2.341838 3.609319 4.795350 4.632257 31 C 5.609384 1.353826 4.066187 3.685134 3.621240 32 H 8.097404 6.852605 6.639129 4.772002 3.125000 33 H 6.779064 3.297293 4.927182 4.263735 2.132291 34 H 4.138735 4.783011 5.730869 0.975007 3.248596 35 H 2.846729 2.301717 6.224055 3.359929 4.116250 36 H 2.453172 7.241769 10.621666 6.066745 6.892346 37 H 4.431696 8.685292 11.362234 6.579902 7.273452 38 H 6.775590 10.752888 12.674833 7.973781 8.753914 39 H 7.114711 9.725631 9.775158 5.788254 7.432206 40 H 4.916199 7.369655 8.003237 3.636738 5.622817 41 H 6.568375 4.510902 2.585657 2.246125 3.746161 42 H 8.878998 4.499923 2.599081 5.986393 6.027419 43 H 7.373738 2.555724 4.507289 5.765266 5.358785 44 H 4.144860 2.308942 6.159501 3.362728 2.075929 45 H 3.567280 3.852961 6.742775 2.708344 2.046966 46 H 4.195832 4.682841 5.509315 2.627129 5.180216 47 H 3.446367 4.417285 6.593027 3.945654 5.957325 48 H 4.601967 3.511492 4.895912 3.349770 5.239130 6 7 8 9 10 6 N 0.000000 7 N 2.262010 0.000000 8 N 4.476736 6.436431 0.000000 9 N 9.122067 11.225534 7.622410 0.000000 10 C 1.320015 1.359710 5.764103 9.914518 0.000000 11 C 2.203496 1.322535 5.651502 11.278382 2.088352 12 C 2.439390 3.603805 3.342399 9.950956 3.476010 13 C 3.301016 4.377042 2.960282 9.968992 4.273046 14 C 4.632767 5.870057 2.476840 10.037430 5.728298 15 C 5.751597 6.881670 3.192298 10.389277 6.763707 16 C 4.765664 6.444000 1.303264 8.883695 6.024000 17 C 6.113858 8.097703 2.305296 7.760182 7.432001 18 C 5.298477 7.400641 1.380010 6.861018 6.606282 19 C 8.205274 10.364639 6.481077 1.160156 9.083380 20 C 5.658894 7.886834 2.463927 5.386340 6.892088 21 C 6.553108 8.803241 3.726655 4.832326 7.749187 22 C 7.255120 9.511671 4.871455 3.510529 8.346579 23 C 7.165105 9.384615 5.079089 2.595173 8.162220 24 C 6.356122 8.529267 4.248630 3.506044 7.350276 25 C 5.550457 7.740580 2.869813 4.829188 6.673829 26 C 3.990401 4.273369 4.426678 11.314390 4.585942 27 C 4.343112 4.348010 5.193472 11.497236 4.677102 28 C 5.399976 4.871816 6.545047 12.813419 5.482270 29 C 6.082674 5.310318 7.216818 13.893514 6.144396 30 C 5.836386 5.244431 6.690036 13.751753 6.074196 31 C 4.856682 4.742842 5.358611 12.527191 5.341841 32 H 2.099058 2.151462 6.398927 9.636566 1.080890 33 H 3.231445 2.149499 6.124822 12.214359 3.147819 34 H 3.276829 5.025410 1.937523 8.138799 4.398970 35 H 5.108015 6.101327 3.315193 10.926888 6.142125 36 H 6.991506 9.001128 3.348272 7.720074 8.299507 37 H 6.929208 9.131671 4.066390 5.636614 8.150352 38 H 8.078547 10.318388 5.827618 3.496502 9.140771 39 H 6.606757 8.669150 4.888470 3.488514 7.478431 40 H 5.153640 7.231373 2.528630 5.641291 6.247274 41 H 4.151991 4.447671 4.943093 10.702584 4.504001 42 H 7.018388 6.016334 8.291853 14.898042 6.951468 43 H 6.628744 5.910204 7.449745 14.658248 6.838446 44 H 3.262942 3.970636 4.029533 10.857215 4.125498 45 H 2.523611 4.198007 2.729040 9.094709 3.757304 46 H 5.654096 6.920618 3.015693 9.670988 6.652331 47 H 6.659990 7.877027 3.497938 10.595476 7.734876 48 H 6.074706 6.860757 4.193723 11.346097 6.937685 11 12 13 14 15 11 C 0.000000 12 C 2.523186 0.000000 13 C 3.346536 1.553873 0.000000 14 C 4.761318 2.550040 1.564738 0.000000 15 C 5.841223 3.922894 2.562277 1.535582 0.000000 16 C 5.447599 2.971251 2.525785 1.507215 2.488518 17 C 7.240836 4.790820 4.820883 3.917621 4.678195 18 C 6.679184 4.360925 4.264725 3.670907 4.363894 19 C 10.328912 8.883541 8.893173 8.911468 9.291925 20 C 7.380754 5.320036 5.269288 4.934318 5.504465 21 C 8.354849 6.343723 6.501939 6.139911 6.794030 22 C 9.222516 7.411773 7.563083 7.336860 7.912628 23 C 9.217271 7.597945 7.593201 7.530595 7.956261 24 C 8.345345 6.771267 6.574002 6.593300 6.896806 25 C 7.383451 5.588176 5.327049 5.233957 5.584203 26 C 3.216345 2.511891 1.525834 2.539298 3.006473 27 C 3.622139 3.574727 2.532907 3.623605 3.672068 28 C 4.248624 4.707082 3.805894 4.775163 4.678038 29 C 4.534233 5.063949 4.351199 5.136264 5.130557 30 C 4.210188 4.376573 3.849178 4.436061 4.674191 31 C 3.552010 3.098583 2.562925 3.135420 3.642665 32 H 3.132146 4.462590 5.200393 6.637709 7.617939 33 H 1.080329 2.854851 3.541243 4.814318 5.841796 34 H 4.382579 2.660542 1.924625 2.485459 3.071378 35 H 4.871889 2.750567 2.166338 1.091668 2.152775 36 H 8.169066 5.751676 5.880729 4.953893 5.675760 37 H 8.600206 6.499536 6.793690 6.305636 7.069916 38 H 10.053129 8.265842 8.519999 8.265330 8.890906 39 H 8.592820 7.230044 6.916161 7.068448 7.236417 40 H 6.846747 5.120092 4.622754 4.614325 4.809750 41 H 3.945554 3.821983 2.726309 3.860480 3.811528 42 H 5.357539 6.108495 5.434094 6.187844 6.098363 43 H 4.854759 5.056298 4.698843 5.114770 5.394203 44 H 2.734475 1.090053 2.192205 2.809002 4.228933 45 H 3.309485 1.089909 2.179543 2.762367 4.199330 46 H 6.032831 4.226624 2.788875 2.170951 1.092118 47 H 6.795071 4.715279 3.511927 2.170398 1.092198 48 H 5.800226 4.242792 2.824848 2.174097 1.092260 16 17 18 19 20 16 C 0.000000 17 C 2.431594 0.000000 18 C 2.227068 1.365863 0.000000 19 C 7.734161 6.612279 5.700896 0.000000 20 C 3.597302 2.537320 1.474772 4.226199 0.000000 21 C 4.717140 3.034694 2.503621 3.718833 1.400674 22 C 5.973308 4.411569 3.775567 2.453000 2.421091 23 C 6.316189 5.201641 4.265874 1.435028 2.791171 24 C 5.539870 4.939551 3.765401 2.452882 2.421658 25 C 4.157408 3.756521 2.487352 3.718751 1.400349 26 C 3.870157 6.250737 5.756674 10.267805 6.759223 27 C 4.881935 7.246374 6.563626 10.516458 7.377400 28 C 6.138131 8.539293 7.917415 11.853869 8.758996 29 C 6.589696 8.997552 8.560169 12.894569 9.551186 30 C 5.881406 8.222053 7.963737 12.701416 9.088921 31 C 4.535775 6.857288 6.606267 11.455402 7.754907 32 H 6.820790 8.054446 7.139539 8.901482 7.217330 33 H 5.700637 7.623314 7.200827 11.233120 8.055379 34 H 2.459299 4.212994 3.193194 7.085054 3.790894 35 H 2.118210 4.265017 4.327317 9.787196 5.697621 36 H 3.489946 1.079825 2.208947 6.610553 2.940174 37 H 4.823231 2.754355 2.729827 4.583800 2.161878 38 H 6.859051 5.076435 4.648121 2.676473 3.403512 39 H 6.181057 5.875371 4.633619 2.676319 3.404389 40 H 3.781912 4.023539 2.688010 4.591827 2.151932 41 H 4.901103 7.148542 6.292870 9.764863 6.921710 42 H 7.654742 10.064764 9.638084 13.915160 10.623678 43 H 6.527662 8.782519 8.663615 13.590025 9.862588 44 H 3.355699 5.104386 4.949879 9.772766 6.053668 45 H 2.582803 3.951539 3.513392 8.014067 4.420078 46 H 2.773668 4.800181 4.208739 8.611032 5.116003 47 H 2.697434 4.490197 4.420324 9.487259 5.622160 48 H 3.441306 5.711304 5.416621 10.265165 6.547725 21 22 23 24 25 21 C 0.000000 22 C 1.385700 0.000000 23 C 2.407395 1.400005 0.000000 24 C 2.790964 2.428550 1.399471 0.000000 25 C 2.415559 2.790093 2.406824 1.386125 0.000000 26 C 8.016694 9.053679 9.007628 7.914177 6.711804 27 C 8.695248 9.599755 9.355050 8.147641 7.070187 28 C 10.077993 10.983132 10.716629 9.489675 8.436242 29 C 10.830844 11.834634 11.695396 10.525552 9.392000 30 C 10.301680 11.404528 11.427695 10.353355 9.131905 31 C 8.943858 10.070461 10.153006 9.129074 7.875835 32 H 7.987819 8.417294 8.125275 7.363653 6.878758 33 H 9.055727 10.011832 10.068285 9.181216 8.135588 34 H 5.114523 5.999697 5.833271 4.719433 3.537660 35 H 6.790484 8.058913 8.383370 7.534825 6.162874 36 H 2.942998 4.262330 5.271770 5.281995 4.281308 37 H 1.084209 2.133042 3.385290 3.874961 3.403196 38 H 2.146265 1.083770 2.158909 3.410577 3.873843 39 H 3.874885 3.410728 2.158411 1.083927 2.147354 40 H 3.397060 3.873594 3.389778 2.141614 1.083519 41 H 8.260313 9.050985 8.673900 7.411870 6.434693 42 H 11.909313 12.902418 12.735779 11.546472 10.434403 43 H 11.027006 12.181336 12.288255 11.261413 10.008081 44 H 6.992655 8.141794 8.456907 7.704392 6.482645 45 H 5.344060 6.426147 6.711880 6.007035 4.836839 46 H 6.472697 7.463711 7.338234 6.182471 4.948972 47 H 6.823171 7.985274 8.134400 7.167559 5.848998 48 H 7.851137 8.956584 8.952201 7.842521 6.558507 26 27 28 29 30 26 C 0.000000 27 C 1.393922 0.000000 28 C 2.405664 1.385073 0.000000 29 C 2.825787 2.429172 1.384936 0.000000 30 C 2.443339 2.785942 2.380230 1.390309 0.000000 31 C 1.394844 2.378790 2.719924 2.394247 1.384520 32 H 5.555413 5.503329 6.275202 7.027228 7.068276 33 H 3.052208 3.565314 3.936885 3.900667 3.425451 34 H 3.195214 3.605424 4.989631 5.874896 5.634208 35 H 2.758264 4.034035 4.993998 5.057172 4.107482 36 H 7.304709 8.321996 9.609485 10.037012 9.216978 37 H 8.316340 9.135163 10.502871 11.141039 10.487692 38 H 10.025078 10.616863 12.000875 12.821239 12.344495 39 H 8.140101 8.189367 9.479301 10.608372 10.577649 40 H 5.907328 6.148956 7.494114 8.500761 8.333306 41 H 2.146850 1.081711 2.145329 3.402772 3.867534 42 H 3.908806 3.405563 2.148556 1.083185 2.161672 43 H 3.410599 3.868768 3.376493 2.161544 1.083302 44 H 2.755842 4.003118 4.937335 4.992012 4.056053 45 H 3.459943 4.472964 5.692320 6.120609 5.425497 46 H 3.341543 3.675097 4.770456 5.486339 5.267521 47 H 4.010747 4.731102 5.657078 5.991514 5.438673 48 H 2.670180 3.190798 3.945798 4.274753 3.893817 31 32 33 34 35 31 C 0.000000 32 H 6.378619 0.000000 33 H 2.961283 4.162906 0.000000 34 H 4.434657 5.034418 4.947700 0.000000 35 H 2.833959 7.126121 4.716760 3.489071 0.000000 36 H 7.854824 8.876358 8.555126 5.254616 5.209688 37 H 9.108380 8.457354 9.232454 5.648307 6.802898 38 H 10.995914 9.170999 10.845144 7.022003 8.924305 39 H 9.429199 7.398401 9.457528 5.000069 8.072739 40 H 7.135101 6.514507 7.561636 2.755244 5.627078 41 H 3.367339 5.185018 4.161274 3.165279 4.512716 42 H 3.386697 7.784794 4.662396 6.928356 6.064293 43 H 2.136183 7.851345 3.928164 6.556760 4.585219 44 H 2.815422 5.161510 2.696049 3.637705 2.563925 45 H 4.106943 4.606615 3.796017 2.543966 3.072058 46 H 4.279493 7.398498 6.191608 2.645552 3.061124 47 H 4.447750 8.589538 6.757830 3.887420 2.507248 48 H 3.097333 7.831538 5.643361 3.735877 2.473403 36 37 38 39 40 36 H 0.000000 37 H 2.338012 0.000000 38 H 4.726644 2.455963 0.000000 39 H 6.291791 4.958856 4.306210 0.000000 40 H 4.747768 4.299778 4.957352 2.470467 0.000000 41 H 8.225144 8.811986 10.091398 7.350450 5.466024 42 H 11.100123 12.224131 13.893443 11.589055 9.523625 43 H 9.728225 11.129006 13.088755 11.538408 9.252195 44 H 5.997016 7.001299 8.938681 8.226244 6.065239 45 H 4.860926 5.459339 7.240970 6.576075 4.542792 46 H 5.808407 6.905704 8.488693 6.406648 4.066206 47 H 5.378522 7.006876 8.915827 7.582730 5.183940 48 H 6.706599 8.128843 9.945021 8.106441 5.720048 41 42 43 44 45 41 H 0.000000 42 H 4.288156 0.000000 43 H 4.950452 2.516803 0.000000 44 H 4.491262 5.988850 4.531547 0.000000 45 H 4.548239 7.175768 6.079711 1.770738 0.000000 46 H 3.501155 6.446163 6.107474 4.768165 4.414492 47 H 4.889480 6.910836 6.027425 4.905349 4.853446 48 H 3.536179 5.175996 4.600544 4.426907 4.755950 46 47 48 46 H 0.000000 47 H 1.775622 0.000000 48 H 1.775333 1.770382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320898 0.0728486 0.0654103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0895630595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0471390436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.013635 0.001285 0.005482 Rot= 1.000000 0.000243 -0.000222 0.000147 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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 8.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1280 223. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2412 70. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99747017 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000279340 0.000112650 -0.000164040 2 9 -0.000766705 -0.000266835 0.000169167 3 9 -0.000870919 0.000292735 0.000435808 4 8 -0.001599306 -0.000560407 0.001092986 5 7 -0.000918124 -0.001244509 0.000321262 6 7 -0.000056289 0.000173641 -0.000217200 7 7 -0.000799666 -0.000570886 0.000132842 8 7 0.000018917 0.000194591 -0.000564021 9 7 -0.000617088 0.000226023 -0.000243230 10 6 0.000262379 0.000208213 -0.000118706 11 6 0.000817047 0.000835984 0.000125100 12 6 0.000816704 0.000241928 0.000276783 13 6 0.000397412 0.000015099 0.000322715 14 6 0.000596978 0.000172268 0.000058598 15 6 0.000015951 -0.000005855 0.000087335 16 6 0.000427089 -0.000276912 0.000086808 17 6 -0.000034010 0.000182409 0.000164534 18 6 0.000259422 -0.000148799 -0.000315929 19 6 0.000995781 -0.000366397 0.000302541 20 6 0.000147234 -0.000024710 0.000057760 21 6 0.000295961 -0.000205717 -0.000344406 22 6 0.000044565 0.000030356 -0.000638551 23 6 -0.000088388 -0.000036643 0.000269843 24 6 -0.000602037 0.000211459 0.000275708 25 6 -0.000215218 0.000055000 0.000144349 26 6 0.000151008 0.000009362 -0.000310408 27 6 -0.000174999 -0.000228223 -0.000067443 28 6 0.000868443 -0.000255404 -0.000642729 29 6 0.000028792 -0.000006843 0.000026550 30 6 0.000045199 -0.000076095 0.000098865 31 6 0.000407306 0.000015612 -0.000252024 32 1 -0.000006391 0.000015036 -0.000017292 33 1 0.000052753 -0.000047549 -0.000203570 34 1 0.000377824 0.000581029 -0.000426660 35 1 -0.000233436 0.000549126 -0.000309398 36 1 0.000062448 -0.000017756 -0.000004003 37 1 -0.000105948 0.000146163 -0.000053245 38 1 0.000186734 -0.000079698 0.000067666 39 1 0.000061465 -0.000020151 0.000157633 40 1 -0.000119963 0.000123290 -0.000052201 41 1 -0.000047611 0.000161408 0.000066169 42 1 0.000101400 -0.000058481 0.000026497 43 1 -0.000099580 0.000013461 0.000060401 44 1 -0.000001958 -0.000039405 -0.000160179 45 1 0.000117375 -0.000046444 0.000255506 46 1 0.000020704 0.000108772 -0.000014429 47 1 -0.000062619 -0.000129801 0.000023579 48 1 0.000122705 0.000037902 0.000012660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599306 RMS 0.000368484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001318590 RMS 0.000273722 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.76D-04 DEPred=-2.22D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.5227D-01 4.9076D-01 Trust test= 7.94D-01 RLast= 1.64D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00299 0.00614 0.00714 0.00806 Eigenvalues --- 0.01085 0.01105 0.01295 0.01497 0.01606 Eigenvalues --- 0.01664 0.01704 0.01797 0.01807 0.01969 Eigenvalues --- 0.02054 0.02107 0.02118 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02210 0.02218 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.03020 0.04242 0.04472 Eigenvalues --- 0.05067 0.05375 0.05460 0.05586 0.05622 Eigenvalues --- 0.05890 0.06674 0.07818 0.09498 0.12603 Eigenvalues --- 0.15637 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16050 0.16343 0.17293 Eigenvalues --- 0.17362 0.18971 0.20877 0.21974 0.22047 Eigenvalues --- 0.22474 0.22724 0.23060 0.23504 0.23703 Eigenvalues --- 0.23845 0.24134 0.24614 0.24897 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25020 0.25530 Eigenvalues --- 0.26120 0.27043 0.27904 0.28939 0.29479 Eigenvalues --- 0.30781 0.31060 0.32969 0.34492 0.34544 Eigenvalues --- 0.34619 0.34636 0.34781 0.34946 0.35173 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35763 0.35878 0.35937 0.36042 Eigenvalues --- 0.37663 0.39924 0.40163 0.41993 0.42601 Eigenvalues --- 0.43248 0.43258 0.45276 0.45836 0.46138 Eigenvalues --- 0.46808 0.46899 0.46969 0.47151 0.47532 Eigenvalues --- 0.47928 0.48063 0.48242 0.49911 0.51922 Eigenvalues --- 0.53392 0.53665 0.54046 0.56622 0.59412 Eigenvalues --- 0.62716 0.64430 1.28463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.86909737D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46128 0.17568 0.10042 0.13515 0.12747 Iteration 1 RMS(Cart)= 0.01949811 RMS(Int)= 0.00008995 Iteration 2 RMS(Cart)= 0.00015163 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27514 0.00002 0.00172 -0.00176 -0.00005 3.27510 R2 3.24560 0.00021 0.00042 0.00021 0.00063 3.24623 R3 2.55836 0.00063 0.00089 -0.00005 0.00084 2.55920 R4 2.54415 -0.00101 -0.00215 0.00081 -0.00134 2.54281 R5 2.65709 -0.00087 -0.00207 0.00080 -0.00126 2.65583 R6 1.84250 -0.00071 -0.00169 0.00095 -0.00075 1.84175 R7 2.55590 -0.00005 0.00026 -0.00074 -0.00048 2.55541 R8 2.53863 0.00049 0.00109 -0.00014 0.00095 2.53959 R9 2.73868 -0.00089 -0.00165 -0.00029 -0.00194 2.73674 R10 2.49447 0.00005 -0.00021 0.00023 0.00002 2.49449 R11 2.56948 -0.00028 0.00000 -0.00038 -0.00037 2.56911 R12 2.49923 -0.00075 -0.00102 -0.00050 -0.00152 2.49771 R13 2.46281 -0.00055 -0.00077 0.00022 -0.00055 2.46226 R14 2.60784 -0.00034 -0.00008 -0.00051 -0.00059 2.60725 R15 2.19238 -0.00066 -0.00022 -0.00018 -0.00041 2.19197 R16 2.04259 -0.00001 0.00002 -0.00022 -0.00021 2.04238 R17 2.04153 0.00009 0.00014 0.00006 0.00020 2.04172 R18 2.93639 -0.00013 0.00033 -0.00112 -0.00079 2.93560 R19 2.05990 0.00001 0.00010 0.00031 0.00041 2.06031 R20 2.05963 0.00025 0.00016 0.00050 0.00066 2.06029 R21 2.95693 -0.00132 -0.00043 -0.00198 -0.00241 2.95451 R22 2.88341 0.00021 0.00067 -0.00048 0.00019 2.88360 R23 2.90183 -0.00007 -0.00025 0.00030 0.00005 2.90188 R24 2.84822 -0.00088 -0.00034 -0.00142 -0.00175 2.84647 R25 2.06295 0.00057 0.00037 0.00046 0.00083 2.06379 R26 2.06380 -0.00005 -0.00014 0.00005 -0.00009 2.06372 R27 2.06396 0.00012 0.00002 0.00033 0.00035 2.06431 R28 2.06407 0.00000 0.00015 -0.00029 -0.00014 2.06393 R29 2.58111 0.00023 0.00002 0.00026 0.00028 2.58139 R30 2.04057 -0.00003 0.00000 -0.00011 -0.00011 2.04046 R31 2.78692 -0.00007 -0.00010 0.00000 -0.00011 2.78681 R32 2.71181 0.00035 0.00014 0.00063 0.00076 2.71257 R33 2.64689 -0.00043 -0.00019 -0.00064 -0.00083 2.64606 R34 2.64628 -0.00051 -0.00010 -0.00092 -0.00102 2.64525 R35 2.61859 0.00003 -0.00026 0.00041 0.00015 2.61874 R36 2.04886 0.00013 0.00018 0.00009 0.00027 2.04913 R37 2.64563 -0.00039 0.00005 -0.00087 -0.00082 2.64481 R38 2.04803 0.00004 0.00014 -0.00008 0.00005 2.04808 R39 2.64462 -0.00031 -0.00012 -0.00047 -0.00060 2.64402 R40 2.61940 0.00009 -0.00024 0.00050 0.00026 2.61966 R41 2.04833 0.00000 0.00014 -0.00019 -0.00005 2.04828 R42 2.04755 0.00003 0.00003 0.00005 0.00008 2.04764 R43 2.63413 -0.00006 0.00004 -0.00031 -0.00027 2.63386 R44 2.63587 -0.00001 -0.00019 0.00031 0.00012 2.63599 R45 2.61741 0.00011 0.00038 -0.00030 0.00008 2.61748 R46 2.04414 -0.00010 -0.00007 -0.00004 -0.00011 2.04403 R47 2.61715 -0.00009 0.00035 -0.00052 -0.00017 2.61698 R48 2.62730 0.00010 -0.00016 0.00037 0.00021 2.62751 R49 2.04692 -0.00003 0.00006 -0.00014 -0.00008 2.04684 R50 2.61636 -0.00014 -0.00013 -0.00010 -0.00023 2.61614 R51 2.04714 0.00006 0.00005 0.00007 0.00012 2.04726 A1 1.56393 -0.00042 -0.00030 -0.00073 -0.00103 1.56289 A2 1.85793 0.00020 0.00080 0.00229 0.00309 1.86102 A3 1.91358 -0.00027 -0.00119 0.00155 0.00036 1.91393 A4 2.11241 0.00016 -0.00139 0.00117 -0.00022 2.11219 A5 2.25512 0.00011 0.00238 -0.00247 -0.00009 2.25503 A6 1.78776 0.00010 0.00161 -0.00289 -0.00128 1.78648 A7 1.78466 0.00032 0.00151 -0.00211 -0.00060 1.78406 A8 1.95760 -0.00016 -0.00014 -0.00010 -0.00024 1.95736 A9 2.00970 -0.00016 -0.00172 0.00307 0.00135 2.01105 A10 2.12234 0.00010 0.00104 -0.00167 -0.00064 2.12170 A11 2.15112 0.00006 0.00068 -0.00139 -0.00071 2.15041 A12 1.92905 0.00001 -0.00021 0.00038 0.00017 1.92922 A13 2.14429 0.00007 -0.00056 0.00105 0.00049 2.14478 A14 2.20976 -0.00007 0.00078 -0.00141 -0.00063 2.20913 A15 1.95492 -0.00006 -0.00091 0.00100 0.00010 1.95502 A16 1.89983 0.00009 0.00257 -0.00270 -0.00012 1.89971 A17 1.86030 -0.00008 -0.00094 0.00046 -0.00048 1.85982 A18 1.93385 -0.00010 -0.00112 0.00003 -0.00109 1.93275 A19 1.91657 0.00009 0.00048 -0.00002 0.00047 1.91704 A20 1.89610 0.00007 -0.00004 0.00123 0.00119 1.89729 A21 1.91289 -0.00045 0.00099 -0.00169 -0.00071 1.91219 A22 1.93145 -0.00013 -0.00190 0.00028 -0.00162 1.92983 A23 1.86815 0.00054 0.00061 0.00108 0.00168 1.86983 A24 1.91475 0.00031 0.00037 -0.00078 -0.00040 1.91435 A25 1.90756 0.00047 0.00010 0.00164 0.00174 1.90931 A26 1.92841 -0.00073 -0.00014 -0.00048 -0.00062 1.92779 A27 1.94551 0.00027 -0.00142 0.00142 0.00000 1.94550 A28 1.93032 -0.00071 -0.00178 -0.00228 -0.00406 1.92625 A29 1.88408 0.00000 0.00083 -0.00029 0.00053 1.88462 A30 1.91523 0.00005 0.00088 -0.00217 -0.00128 1.91395 A31 1.90025 -0.00007 0.00069 0.00151 0.00220 1.90245 A32 1.88703 0.00046 0.00091 0.00193 0.00284 1.88987 A33 1.92467 -0.00013 -0.00110 0.00020 -0.00090 1.92377 A34 1.92382 0.00013 0.00077 0.00020 0.00097 1.92479 A35 1.92887 -0.00006 -0.00025 0.00024 -0.00001 1.92886 A36 1.89821 0.00001 0.00058 -0.00050 0.00007 1.89829 A37 1.89768 0.00000 -0.00041 -0.00027 -0.00068 1.89700 A38 1.88982 0.00004 0.00044 0.00011 0.00055 1.89037 A39 1.98425 0.00053 0.00007 0.00099 0.00106 1.98531 A40 2.14441 0.00066 -0.00127 0.00246 0.00120 2.14561 A41 2.15432 -0.00119 0.00122 -0.00339 -0.00216 2.15216 A42 1.92597 0.00006 -0.00026 0.00079 0.00053 1.92650 A43 2.10929 0.00003 0.00101 -0.00099 0.00002 2.10931 A44 2.24776 -0.00009 -0.00080 0.00024 -0.00056 2.24720 A45 1.99289 0.00000 0.00064 -0.00095 -0.00031 1.99258 A46 2.08206 -0.00001 -0.00033 0.00033 0.00000 2.08206 A47 2.20818 0.00001 -0.00031 0.00062 0.00031 2.20850 A48 2.11283 0.00008 0.00027 0.00014 0.00041 2.11324 A49 2.09043 0.00006 -0.00022 0.00040 0.00018 2.09061 A50 2.07992 -0.00014 -0.00005 -0.00054 -0.00059 2.07933 A51 2.10595 0.00010 0.00001 0.00036 0.00038 2.10633 A52 2.10114 -0.00017 -0.00038 -0.00046 -0.00084 2.10030 A53 2.07597 0.00007 0.00036 0.00009 0.00045 2.07642 A54 2.08709 0.00020 0.00033 0.00040 0.00073 2.08781 A55 2.09823 0.00011 0.00048 0.00030 0.00078 2.09901 A56 2.09783 -0.00032 -0.00081 -0.00071 -0.00151 2.09632 A57 2.09119 0.00025 0.00015 0.00054 0.00069 2.09189 A58 2.09167 0.00019 0.00050 0.00037 0.00087 2.09254 A59 2.10031 -0.00044 -0.00065 -0.00092 -0.00157 2.09875 A60 2.08641 0.00031 0.00055 0.00063 0.00118 2.08759 A61 2.09759 -0.00033 -0.00079 -0.00073 -0.00152 2.09608 A62 2.09918 0.00002 0.00023 0.00010 0.00033 2.09951 A63 2.10665 -0.00003 -0.00021 0.00007 -0.00013 2.10651 A64 2.08624 -0.00015 -0.00057 -0.00030 -0.00087 2.08537 A65 2.09027 0.00019 0.00078 0.00023 0.00101 2.09128 A66 2.09916 0.00034 0.00041 -0.00055 -0.00014 2.09902 A67 2.14019 -0.00041 -0.00043 0.00023 -0.00019 2.14000 A68 2.04338 0.00008 0.00005 0.00033 0.00037 2.04375 A69 2.09293 -0.00003 0.00029 -0.00036 -0.00007 2.09286 A70 2.08982 -0.00006 -0.00066 0.00027 -0.00039 2.08942 A71 2.10044 0.00009 0.00036 0.00009 0.00046 2.10090 A72 2.06785 0.00017 0.00086 -0.00034 0.00052 2.06837 A73 2.07636 -0.00011 -0.00001 -0.00032 -0.00033 2.07603 A74 2.13897 -0.00006 -0.00085 0.00066 -0.00019 2.13878 A75 2.06142 0.00005 0.00064 -0.00046 0.00018 2.06160 A76 2.10397 -0.00014 -0.00121 0.00053 -0.00067 2.10330 A77 2.11779 0.00010 0.00056 -0.00007 0.00049 2.11829 A78 2.08174 0.00000 -0.00022 0.00027 0.00005 2.08179 A79 2.11741 0.00010 0.00062 -0.00014 0.00048 2.11789 A80 2.08403 -0.00010 -0.00040 -0.00012 -0.00052 2.08350 A81 2.08336 -0.00001 0.00007 0.00041 0.00047 2.08383 A82 2.05180 0.00005 -0.00013 0.00006 -0.00008 2.05173 A83 2.14793 -0.00004 0.00008 -0.00042 -0.00035 2.14759 A84 3.14720 -0.00048 -0.00371 -0.00583 -0.00954 3.13765 A85 3.13952 0.00014 0.00212 -0.00143 0.00069 3.14021 D1 -0.00012 0.00005 0.00136 -0.00412 -0.00277 -0.00289 D2 3.12066 0.00008 0.00431 -0.00152 0.00280 3.12346 D3 0.00938 -0.00008 -0.00169 0.00311 0.00143 0.01080 D4 -3.11449 0.00000 0.00038 0.00132 0.00169 -3.11279 D5 1.27655 -0.00043 -0.02221 0.01392 -0.00828 1.26827 D6 -0.83742 -0.00044 -0.02210 0.01582 -0.00628 -0.84371 D7 -2.93975 0.00019 -0.02121 0.01558 -0.00563 -2.94538 D8 0.00574 -0.00002 -0.00004 0.00035 0.00032 0.00606 D9 3.08415 0.00002 -0.00283 0.00396 0.00112 3.08527 D10 -0.00698 0.00003 -0.00002 0.00011 0.00009 -0.00689 D11 -3.13565 -0.00009 -0.00189 -0.00117 -0.00306 -3.13871 D12 -3.07869 -0.00001 0.00330 -0.00408 -0.00079 -3.07949 D13 0.07582 -0.00013 0.00143 -0.00536 -0.00394 0.07188 D14 -1.58029 -0.00005 -0.00827 0.00696 -0.00131 -1.58160 D15 2.55837 0.00005 -0.00805 0.00814 0.00009 2.55846 D16 0.51623 -0.00003 -0.00881 0.00782 -0.00099 0.51524 D17 1.48448 -0.00003 -0.01188 0.01156 -0.00032 1.48416 D18 -0.66004 0.00008 -0.01166 0.01274 0.00108 -0.65896 D19 -2.70218 0.00000 -0.01241 0.01242 0.00000 -2.70218 D20 -0.00285 0.00000 0.00008 -0.00072 -0.00064 -0.00350 D21 3.13185 0.00000 -0.00034 0.00055 0.00021 3.13206 D22 -0.00113 0.00002 -0.00010 0.00079 0.00070 -0.00043 D23 -3.13570 0.00001 0.00033 -0.00050 -0.00017 -3.13587 D24 0.00481 -0.00003 0.00007 -0.00052 -0.00045 0.00436 D25 3.13288 0.00010 0.00202 0.00084 0.00285 3.13573 D26 -0.00919 -0.00001 -0.00062 0.00392 0.00330 -0.00589 D27 -3.12984 -0.00007 -0.00358 0.00123 -0.00234 -3.13217 D28 0.01688 -0.00005 -0.00072 -0.00147 -0.00219 0.01469 D29 -3.13527 -0.00002 -0.00047 -0.00158 -0.00205 -3.13732 D30 0.95286 0.00027 -0.00059 -0.00267 -0.00326 0.94961 D31 3.07690 0.00001 -0.00207 -0.00390 -0.00597 3.07093 D32 -1.08940 -0.00039 -0.00195 -0.00394 -0.00589 -1.09529 D33 3.07800 0.00027 0.00129 -0.00541 -0.00412 3.07388 D34 -1.08115 0.00002 -0.00019 -0.00664 -0.00683 -1.08798 D35 1.03574 -0.00039 -0.00007 -0.00668 -0.00675 1.02898 D36 -1.11051 0.00035 0.00084 -0.00386 -0.00302 -1.11354 D37 1.01352 0.00009 -0.00064 -0.00510 -0.00574 1.00778 D38 3.13041 -0.00031 -0.00052 -0.00514 -0.00566 3.12475 D39 -1.04268 -0.00023 -0.00173 -0.00257 -0.00430 -1.04699 D40 1.09315 -0.00047 -0.00282 -0.00596 -0.00879 1.08436 D41 -3.12884 -0.00031 -0.00225 -0.00509 -0.00734 -3.13618 D42 3.12762 0.00021 -0.00199 -0.00013 -0.00212 3.12550 D43 -1.01973 -0.00002 -0.00308 -0.00352 -0.00660 -1.02634 D44 1.04147 0.00014 -0.00251 -0.00264 -0.00516 1.03631 D45 1.02333 -0.00011 -0.00227 -0.00137 -0.00363 1.01970 D46 -3.12403 -0.00034 -0.00336 -0.00475 -0.00811 -3.13214 D47 -1.06282 -0.00018 -0.00279 -0.00388 -0.00666 -1.06949 D48 -0.01012 -0.00032 -0.01428 -0.00577 -0.02006 -0.03018 D49 -3.11817 -0.00051 -0.01569 -0.00617 -0.02186 -3.14004 D50 2.06022 -0.00030 -0.01271 -0.00629 -0.01900 2.04122 D51 -1.04783 -0.00048 -0.01412 -0.00669 -0.02080 -1.06864 D52 -2.11439 -0.00007 -0.01227 -0.00650 -0.01877 -2.13315 D53 1.06075 -0.00026 -0.01368 -0.00690 -0.02057 1.04018 D54 1.01430 -0.00032 -0.00180 -0.00486 -0.00667 1.00764 D55 3.11042 -0.00030 -0.00130 -0.00523 -0.00653 3.10389 D56 -1.08440 -0.00020 -0.00042 -0.00481 -0.00523 -1.08962 D57 -1.13018 0.00036 0.00081 -0.00142 -0.00061 -1.13079 D58 0.96594 0.00038 0.00131 -0.00178 -0.00047 0.96547 D59 3.05430 0.00048 0.00219 -0.00136 0.00083 3.05513 D60 3.09085 -0.00019 -0.00121 -0.00339 -0.00460 3.08624 D61 -1.09622 -0.00017 -0.00071 -0.00376 -0.00446 -1.10068 D62 0.99215 -0.00007 0.00017 -0.00334 -0.00316 0.98898 D63 2.38665 -0.00010 -0.00155 -0.00320 -0.00475 2.38190 D64 -0.77778 -0.00004 0.00168 -0.00029 0.00139 -0.77639 D65 -1.74310 -0.00019 -0.00394 -0.00443 -0.00837 -1.75146 D66 1.37566 -0.00013 -0.00071 -0.00152 -0.00223 1.37343 D67 0.32725 0.00003 -0.00207 -0.00271 -0.00478 0.32247 D68 -2.83718 0.00009 0.00116 0.00020 0.00136 -2.83582 D69 -0.01664 0.00009 0.00172 -0.00165 0.00007 -0.01656 D70 3.13642 0.00006 0.00145 -0.00153 -0.00008 3.13634 D71 3.10543 0.00001 -0.00052 0.00031 -0.00021 3.10522 D72 -0.02470 -0.00002 -0.00079 0.00043 -0.00036 -0.02506 D73 2.82873 0.00000 -0.00184 0.00258 0.00074 2.82948 D74 -0.31030 -0.00001 -0.00220 0.00259 0.00039 -0.30991 D75 -0.32485 0.00003 -0.00155 0.00245 0.00090 -0.32395 D76 2.81931 0.00002 -0.00191 0.00246 0.00055 2.81985 D77 3.13373 -0.00002 -0.00112 0.00037 -0.00075 3.13298 D78 -0.02504 -0.00005 -0.00171 -0.00010 -0.00182 -0.02686 D79 -0.01041 -0.00001 -0.00076 0.00037 -0.00039 -0.01080 D80 3.11400 -0.00004 -0.00136 -0.00011 -0.00146 3.11254 D81 -3.13741 0.00002 0.00104 -0.00015 0.00089 -3.13652 D82 -0.00316 0.00004 0.00142 0.00008 0.00151 -0.00165 D83 0.00670 0.00002 0.00069 -0.00015 0.00054 0.00723 D84 3.14095 0.00003 0.00107 0.00009 0.00116 -3.14108 D85 0.00729 0.00000 0.00019 -0.00034 -0.00015 0.00714 D86 3.13948 -0.00001 0.00002 -0.00042 -0.00040 3.13908 D87 -3.11737 0.00003 0.00078 0.00014 0.00092 -3.11645 D88 0.01483 0.00002 0.00061 0.00005 0.00066 0.01549 D89 3.13702 0.00001 0.00069 -0.00022 0.00047 3.13749 D90 -0.00039 0.00001 0.00047 0.00009 0.00056 0.00017 D91 0.00482 0.00002 0.00085 -0.00014 0.00071 0.00554 D92 -3.13259 0.00002 0.00063 0.00017 0.00080 -3.13179 D93 -3.14067 0.00000 -0.00076 0.00044 -0.00033 -3.14100 D94 0.00463 -0.00002 -0.00093 0.00009 -0.00084 0.00379 D95 -0.00326 -0.00001 -0.00055 0.00013 -0.00042 -0.00368 D96 -3.14114 -0.00002 -0.00071 -0.00022 -0.00093 3.14112 D97 0.00006 0.00000 -0.00004 -0.00010 -0.00014 -0.00008 D98 -3.13418 -0.00002 -0.00041 -0.00033 -0.00075 -3.13493 D99 3.13793 0.00001 0.00013 0.00025 0.00037 3.13831 D100 0.00370 -0.00001 -0.00025 0.00001 -0.00024 0.00346 D101 -3.10891 -0.00004 0.00011 -0.00077 -0.00066 -3.10957 D102 0.03084 -0.00014 -0.00208 -0.00082 -0.00290 0.02794 D103 0.00096 0.00013 0.00143 -0.00039 0.00104 0.00200 D104 3.14070 0.00002 -0.00076 -0.00044 -0.00120 3.13951 D105 -0.01905 -0.00023 -0.00228 -0.00144 -0.00372 -0.02277 D106 3.10789 0.00008 -0.00055 0.00178 0.00123 3.10912 D107 -3.12811 -0.00042 -0.00365 -0.00181 -0.00546 -3.13357 D108 -0.00117 -0.00010 -0.00192 0.00141 -0.00051 -0.00168 D109 3.13908 -0.00004 -0.00023 0.00013 -0.00010 3.13899 D110 -0.00037 -0.00005 0.00006 -0.00075 -0.00069 -0.00106 D111 -0.00065 0.00006 0.00198 0.00018 0.00216 0.00151 D112 -3.14011 0.00005 0.00227 -0.00070 0.00157 -3.13854 D113 -3.13952 -0.00006 -0.00087 0.00001 -0.00086 -3.14038 D114 0.00081 0.00001 -0.00017 0.00002 -0.00016 0.00065 D115 -0.00008 -0.00005 -0.00116 0.00090 -0.00026 -0.00034 D116 3.14025 0.00003 -0.00047 0.00090 0.00044 3.14069 D117 -0.00010 0.00007 0.00070 0.00010 0.00080 0.00070 D118 3.13920 0.00014 0.00149 0.00038 0.00187 3.14107 D119 -3.14042 0.00000 0.00000 0.00010 0.00009 -3.14033 D120 -0.00112 0.00006 0.00079 0.00038 0.00117 0.00005 D121 3.12794 0.00031 0.00256 0.00189 0.00445 3.13239 D122 0.00075 0.00000 0.00086 -0.00128 -0.00042 0.00033 D123 -0.01141 0.00024 0.00178 0.00161 0.00339 -0.00801 D124 -3.13859 -0.00006 0.00008 -0.00156 -0.00147 -3.14007 Item Value Threshold Converged? Maximum Force 0.001319 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.088931 0.000006 NO RMS Displacement 0.019512 0.000004 NO Predicted change in Energy=-5.444465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998383 7.915239 6.673587 2 9 0 -2.008196 10.812870 2.831442 3 9 0 2.414469 9.464875 0.003585 4 8 0 1.068294 8.391879 4.473094 5 7 0 1.120496 11.165355 5.089928 6 7 0 2.150979 10.895484 5.922934 7 7 0 2.711545 12.538391 4.471394 8 7 0 -0.511840 7.365564 6.485698 9 7 0 3.798495 4.303243 11.980086 10 6 0 3.075196 11.744260 5.513214 11 6 0 1.474348 12.138718 4.233541 12 6 0 -0.105607 10.396683 5.146129 13 6 0 -0.068093 9.170122 4.193577 14 6 0 -1.370770 8.324304 4.372565 15 6 0 -1.386815 7.110974 3.431468 16 6 0 -1.502778 7.860604 5.799610 17 6 0 -2.212781 7.221081 8.034438 18 6 0 -0.891695 7.005221 7.762187 19 6 0 3.006274 4.759401 11.266106 20 6 0 0.111110 6.430964 8.678375 21 6 0 -0.109430 6.394905 10.060663 22 6 0 0.834109 5.844140 10.913175 23 6 0 2.023273 5.326482 10.387133 24 6 0 2.259502 5.364359 9.008584 25 6 0 1.306451 5.913995 8.165187 26 6 0 0.060773 9.652177 2.751531 27 6 0 1.187049 9.323713 1.999044 28 6 0 1.314189 9.796829 0.703461 29 6 0 0.355321 10.597079 0.105157 30 6 0 -0.773996 10.930759 0.844460 31 6 0 -0.899628 10.457596 2.139409 32 1 0 4.045404 11.796180 5.986594 33 1 0 0.808396 12.522924 3.474443 34 1 0 0.896819 7.942232 5.320609 35 1 0 -2.223706 8.965657 4.140464 36 1 0 -2.761900 6.999156 8.937272 37 1 0 -1.016475 6.814200 10.481704 38 1 0 0.657427 5.821876 11.982243 39 1 0 3.181512 4.963144 8.603902 40 1 0 1.483137 5.939474 7.096431 41 1 0 1.959337 8.702937 2.432837 42 1 0 0.488888 10.949537 -0.910287 43 1 0 -1.556285 11.553957 0.428132 44 1 0 -0.942788 11.050602 4.900753 45 1 0 -0.214841 10.060885 6.177619 46 1 0 -0.510278 6.484153 3.608663 47 1 0 -2.285795 6.513482 3.599234 48 1 0 -1.380080 7.435347 2.388584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913127 0.000000 3 F 8.728646 5.419764 0.000000 4 O 4.648357 4.245116 4.789573 0.000000 5 N 5.480547 3.874754 5.516963 2.841721 0.000000 6 N 5.996771 5.182941 6.095470 3.089058 1.352266 7 N 7.669841 5.286097 5.431029 4.460251 2.190719 8 N 2.553496 5.241812 7.415402 2.756941 4.364757 9 N 9.348957 12.640830 13.114668 8.973621 10.086354 10 C 7.272979 5.822393 5.999013 4.043261 2.082103 11 C 6.617924 3.981440 5.091738 3.776383 1.343892 12 C 4.105952 3.025035 5.802138 2.418731 1.448221 13 C 4.038784 2.884101 4.879142 1.405406 2.489407 14 C 2.848009 2.995720 5.892107 2.442070 3.846113 15 C 3.708818 3.801339 5.633914 2.958592 5.047287 16 C 1.733106 4.216794 7.177215 2.941481 4.278621 17 C 1.717830 6.325660 9.536281 4.981907 5.944592 18 C 2.539945 6.329062 8.785017 4.072163 5.338221 19 C 8.191853 11.529656 12.220315 7.943279 9.096020 20 C 3.986376 7.607837 9.474284 4.737698 6.025800 21 C 4.704227 8.682475 10.813861 6.049452 6.998437 22 C 6.078779 9.903605 11.602862 6.929680 7.893514 23 C 6.760851 10.170628 11.184695 6.729377 7.935227 24 C 6.293215 9.276670 9.895870 5.581714 7.092585 25 C 4.976087 7.964591 8.969292 4.452885 6.088397 26 C 5.268578 2.373653 3.623006 2.359497 2.980071 27 C 6.430629 3.622163 2.346986 2.646382 3.598561 28 C 7.601386 4.074173 1.345599 4.030444 4.599073 29 C 7.847539 3.614610 2.352083 4.944705 5.075074 30 C 6.929645 2.342061 3.608628 4.796554 4.654905 31 C 5.605989 1.354272 4.065770 3.685917 3.645187 32 H 8.071468 6.896953 6.625053 4.768976 3.123626 33 H 6.779148 3.357220 4.896733 4.257979 2.133118 34 H 4.123576 4.782848 5.735193 0.974612 3.239100 35 H 2.849599 2.274243 6.235034 3.358143 4.113860 36 H 2.453447 7.238346 10.615335 6.044746 6.872574 37 H 4.431930 8.689038 11.339684 6.552766 7.250548 38 H 6.777090 10.758844 12.643056 7.947393 8.733339 39 H 7.115623 9.719757 9.737525 5.769358 7.420460 40 H 4.915940 7.357278 7.975230 3.615008 5.609581 41 H 6.571409 4.511322 2.586302 2.247968 3.718507 42 H 8.881620 4.500516 2.597546 5.988164 6.037225 43 H 7.370592 2.555256 4.506817 5.766183 5.389667 44 H 4.147157 2.339586 6.145565 3.360975 2.075113 45 H 3.549349 3.870207 6.737002 2.708768 2.045985 46 H 4.199099 4.646033 5.516832 2.622699 5.173705 47 H 3.453165 4.376221 6.613010 3.942324 5.955242 48 H 4.605481 3.463859 4.919940 3.354798 5.240525 6 7 8 9 10 6 N 0.000000 7 N 2.262818 0.000000 8 N 4.457313 6.419172 0.000000 9 N 9.102804 11.197301 7.625293 0.000000 10 C 1.320026 1.359512 5.743303 9.884954 0.000000 11 C 2.203976 1.321730 5.639162 11.260785 2.087074 12 C 2.438115 3.602572 3.338735 9.953642 3.473935 13 C 3.300277 4.375935 2.950789 9.963269 4.271756 14 C 4.627885 5.868015 2.474323 10.038157 5.723967 15 C 5.748556 6.880033 3.187275 10.385069 6.760958 16 C 4.751383 6.434778 1.302973 8.885752 6.010212 17 C 6.082933 8.075769 2.304923 7.759984 7.401244 18 C 5.270186 7.377576 1.379696 6.862159 6.576671 19 C 8.181231 10.332844 6.482400 1.159940 9.049242 20 C 5.628984 7.858856 2.463610 5.387513 6.858219 21 C 6.518087 8.771559 3.726189 4.830229 7.709523 22 C 7.221685 9.478096 4.871228 3.507170 8.306231 23 C 7.138569 9.353145 5.079945 2.595367 8.127085 24 C 6.334537 8.500421 4.248542 3.510596 7.320253 25 C 5.527762 7.713690 2.869480 4.833038 6.644803 26 C 3.996570 4.279574 4.415936 11.302561 4.592434 27 C 4.335497 4.332523 5.181761 11.473708 4.666212 28 C 5.399088 4.864780 6.532970 12.787241 5.479722 29 C 6.095897 5.327712 7.204579 13.873779 6.161235 30 C 5.860684 5.280922 6.678541 13.741681 6.105352 31 C 4.879857 4.775818 5.348015 12.521475 5.370036 32 H 2.098608 2.150787 6.375573 9.598282 1.080781 33 H 3.232058 2.148518 6.116294 12.200402 3.146632 34 H 3.264568 5.013888 1.916846 8.124690 4.386096 35 H 5.102871 6.101692 3.315254 10.929990 6.138684 36 H 6.957297 8.976959 3.347721 7.717865 8.265100 37 H 6.889995 9.098809 4.065307 5.633293 8.107599 38 H 8.042849 10.283181 5.827706 3.488919 9.097723 39 H 6.591073 8.641924 4.888687 3.494961 7.452998 40 H 5.136647 7.207323 2.527185 5.646965 6.223887 41 H 4.126107 4.408202 4.931629 10.671914 4.470291 42 H 7.032665 6.035491 8.279307 14.875766 6.970074 43 H 6.661098 5.960826 7.438253 14.652445 6.880762 44 H 3.261948 3.968881 4.034510 10.868466 4.123162 45 H 2.521612 4.196782 2.729079 9.106367 3.754935 46 H 5.647829 6.912181 3.009023 9.664502 6.644671 47 H 6.654809 7.876141 3.493514 10.589731 7.730756 48 H 6.077216 6.864441 4.188682 11.341279 6.941147 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.345637 1.553453 0.000000 14 C 4.760649 2.548293 1.563462 0.000000 15 C 5.840187 3.921408 2.561235 1.535608 0.000000 16 C 5.442252 2.968303 2.520416 1.506287 2.486663 17 C 7.226679 4.781941 4.811513 3.916043 4.677786 18 C 6.663505 4.354734 4.254420 3.668655 4.360213 19 C 10.308157 8.883517 8.884079 8.909992 9.284971 20 C 7.361618 5.315135 5.258185 4.931602 5.498748 21 C 8.333972 6.337735 6.490472 6.137427 6.789013 22 C 9.200496 7.407262 7.551763 7.334322 7.906537 23 C 9.196444 7.596525 7.583371 7.528711 7.949490 24 C 8.325229 6.770272 6.563979 6.590358 6.888434 25 C 7.364320 5.585974 5.316523 5.230782 5.576248 26 C 3.221403 2.513180 1.525936 2.537778 3.002588 27 C 3.605520 3.567404 2.532775 3.629720 3.684132 28 C 4.239288 4.702441 3.805835 4.779086 4.685217 29 C 4.546694 5.065966 4.350939 5.133778 5.123700 30 C 4.242651 4.385926 3.848991 4.426881 4.653914 31 C 3.584316 3.110393 2.562937 3.124083 3.620310 32 H 3.130632 4.460478 5.199226 6.632794 7.615040 33 H 1.080433 2.854967 3.539304 4.814956 5.840377 34 H 4.373300 2.656997 1.925868 2.487314 3.078122 35 H 4.873662 2.746915 2.165939 1.092109 2.154741 36 H 8.153894 5.742112 5.871314 4.952555 5.676024 37 H 8.578708 6.490934 6.781618 6.302977 7.066192 38 H 10.030565 8.260964 8.508845 8.263348 8.885745 39 H 8.573408 7.230816 6.907211 7.065754 7.227508 40 H 6.828385 5.118056 4.611937 4.609951 4.800104 41 H 3.909264 3.807194 2.725608 3.872406 3.837752 42 H 5.370684 6.110585 5.433781 6.185363 6.091277 43 H 4.899777 5.069837 4.698506 5.101336 5.365523 44 H 2.733443 1.090271 2.191209 2.809778 4.228077 45 H 3.309107 1.090259 2.179774 2.758641 4.197242 46 H 6.025223 4.223204 2.784255 2.170288 1.092072 47 H 6.795903 4.714378 3.511293 2.171264 1.092386 48 H 5.802872 4.242388 2.826438 2.174055 1.092186 16 17 18 19 20 16 C 0.000000 17 C 2.430545 0.000000 18 C 2.226390 1.366011 0.000000 19 C 7.735088 6.613780 5.702220 0.000000 20 C 3.596636 2.537599 1.474716 4.227582 0.000000 21 C 4.716594 3.035167 2.503480 3.719620 1.400235 22 C 5.972915 4.412101 3.775610 2.453470 2.421038 23 C 6.316658 5.202772 4.266795 1.435432 2.792150 24 C 5.539269 4.939402 3.765100 2.453579 2.421213 25 C 4.156562 3.756403 2.486972 3.719971 1.399807 26 C 3.865904 6.244068 5.746325 10.252474 6.745830 27 C 4.880590 7.239191 6.550603 10.489088 7.357928 28 C 6.136368 8.533300 7.904721 11.824056 8.739319 29 C 6.585410 8.992553 8.549070 12.871396 9.535000 30 C 5.874563 8.217518 7.954788 12.688058 9.077543 31 C 4.528270 6.852062 6.598075 11.446488 7.745542 32 H 6.804855 8.018109 7.104996 8.858290 7.177040 33 H 5.699575 7.617782 7.191670 11.216639 8.042332 34 H 2.448300 4.189814 3.168292 7.066056 3.765084 35 H 2.119822 4.266931 4.328330 9.788772 5.698129 36 H 3.488897 1.079765 2.208739 6.611490 2.940078 37 H 4.822184 2.754235 2.729072 4.584757 2.161092 38 H 6.859143 5.077503 4.648543 2.675590 3.403674 39 H 6.180769 5.875455 4.633527 2.675733 3.404029 40 H 3.779970 4.022709 2.686797 4.593333 2.150946 41 H 4.902135 7.140056 6.277945 9.730066 6.898155 42 H 7.650553 10.060244 9.626809 13.889549 10.606727 43 H 6.518934 8.778422 8.655694 13.581039 9.853515 44 H 3.361194 5.108629 4.955353 9.782230 6.059883 45 H 2.577384 3.937514 3.508001 8.023342 4.419994 46 H 2.771267 4.798860 4.203421 8.601008 5.107928 47 H 2.696202 4.491888 4.417635 9.479647 5.616906 48 H 3.439622 5.710952 5.412868 10.257250 6.541705 21 22 23 24 25 21 C 0.000000 22 C 1.385780 0.000000 23 C 2.407599 1.399571 0.000000 24 C 2.789397 2.426809 1.399156 0.000000 25 C 2.414296 2.789162 2.407498 1.386263 0.000000 26 C 8.003887 9.039449 8.992523 7.897500 6.695774 27 C 8.674588 9.575685 9.329371 8.121594 7.047110 28 C 10.057684 10.958672 10.689261 9.461262 8.411529 29 C 10.816023 11.816638 11.673915 10.501346 9.370166 30 C 10.293397 11.394680 11.414694 10.336336 9.115329 31 C 8.937345 10.063239 10.143798 9.116289 7.862639 32 H 7.939425 8.367222 8.081507 7.327359 6.844577 33 H 9.042860 9.997078 10.052363 9.163923 8.119673 34 H 5.086735 5.973501 5.812118 4.701435 3.517551 35 H 6.791737 8.060007 8.384587 7.534394 6.162227 36 H 2.943250 4.262574 5.272363 5.281300 4.280791 37 H 1.084350 2.133506 3.385605 3.873519 3.401854 38 H 2.146835 1.083798 2.157620 3.408608 3.872936 39 H 3.873292 3.408694 2.157184 1.083902 2.147660 40 H 3.395639 3.872707 3.390609 2.142389 1.083562 41 H 8.233501 9.019700 8.641490 7.380830 6.408142 42 H 11.893881 12.883265 12.712387 11.520126 10.411019 43 H 11.022471 12.175883 12.279103 11.247022 9.993320 44 H 6.999620 8.149468 8.465426 7.711180 6.488477 45 H 5.341212 6.427031 6.718909 6.016152 4.843702 46 H 6.465055 7.454722 7.328488 6.171286 4.938370 47 H 6.819141 7.979696 8.127275 7.158301 5.840509 48 H 7.845882 8.950041 8.944658 7.833259 6.549893 26 27 28 29 30 26 C 0.000000 27 C 1.393780 0.000000 28 C 2.405528 1.385113 0.000000 29 C 2.825401 2.429000 1.384845 0.000000 30 C 2.443058 2.785921 2.380376 1.390419 0.000000 31 C 1.394906 2.378994 2.720211 2.394271 1.384399 32 H 5.562344 5.493982 6.274427 7.045981 7.100501 33 H 3.053315 3.543322 3.919919 3.907204 3.457711 34 H 3.197350 3.609088 4.993174 5.877276 5.635497 35 H 2.760306 4.043159 5.002053 5.059310 4.102064 36 H 7.298589 8.314853 9.604016 10.033363 9.214276 37 H 8.304828 9.116398 10.485329 11.129453 10.482430 38 H 10.011655 10.592810 11.976749 12.804647 12.336931 39 H 8.122579 8.161900 9.448195 10.580985 10.557813 40 H 5.889435 6.125692 7.468453 8.476035 8.312323 41 H 2.146432 1.081651 2.145591 3.402755 3.867460 42 H 3.908367 3.405134 2.148032 1.083141 2.162028 43 H 3.410253 3.868802 3.376822 2.161982 1.083366 44 H 2.753522 3.992276 4.927794 4.988839 4.061573 45 H 3.461371 4.468692 5.689822 6.122694 5.432488 46 H 3.331239 3.678980 4.768931 5.471744 5.242392 47 H 4.009537 4.745382 5.667959 5.988308 5.420946 48 H 2.668731 3.210579 3.959207 4.268748 3.869052 31 32 33 34 35 31 C 0.000000 32 H 6.406714 0.000000 33 H 2.994202 4.161404 0.000000 34 H 4.435573 5.020960 4.939523 0.000000 35 H 2.825470 7.121924 4.721375 3.489673 0.000000 36 H 7.851102 8.835006 8.549944 5.230284 5.212116 37 H 9.103948 8.405282 9.220705 5.618724 6.804227 38 H 10.990709 9.116935 10.830951 6.995040 8.926241 39 H 9.414583 7.367971 9.438925 4.987465 8.072099 40 H 7.117799 6.488294 7.544262 2.740137 5.624608 41 H 3.367286 5.152574 4.123338 3.169675 4.525799 42 H 3.386832 7.805932 4.669421 6.930682 6.066633 43 H 2.135808 7.895194 3.976257 6.557332 4.574511 44 H 2.824631 5.159166 2.696059 3.636262 2.562380 45 H 4.115028 4.604067 3.796817 2.541445 3.063505 46 H 4.254239 7.390969 6.182530 2.652673 3.062108 47 H 4.428158 8.584315 6.760399 3.890179 2.511961 48 H 3.070328 7.835714 5.643754 3.746729 2.474396 36 37 38 39 40 36 H 0.000000 37 H 2.337945 0.000000 38 H 4.727540 2.457290 0.000000 39 H 6.291314 4.957383 4.303674 0.000000 40 H 4.746785 4.298056 4.956489 2.471875 0.000000 41 H 8.215876 8.786754 10.059156 7.318593 5.441746 42 H 11.097187 12.212477 13.875829 11.558846 9.497199 43 H 9.726520 11.127938 13.086434 11.520797 9.231832 44 H 6.001406 7.007107 8.946941 8.232880 6.068752 45 H 4.845346 5.450571 7.240421 6.588553 4.551195 46 H 5.807676 6.899555 8.480506 6.394935 4.053998 47 H 5.381190 7.004998 8.911549 7.572430 5.173463 48 H 6.707086 8.125062 9.939467 8.096301 5.709595 41 42 43 44 45 41 H 0.000000 42 H 4.287880 0.000000 43 H 4.950430 2.517821 0.000000 44 H 4.474871 5.985658 4.542475 0.000000 45 H 4.538113 7.177977 6.089773 1.771958 0.000000 46 H 3.522012 6.431089 6.075592 4.765398 4.413595 47 H 4.916843 6.907477 5.999539 4.907452 4.849844 48 H 3.572177 5.169635 4.564797 4.424059 4.754789 46 47 48 46 H 0.000000 47 H 1.775784 0.000000 48 H 1.774801 1.770827 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2315853 0.0731311 0.0655811 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8030207934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7605684776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.009306 0.002518 -0.004521 Rot= 1.000000 -0.000160 0.000152 -0.000184 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2410 616. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1327 709. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99751522 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060405 -0.000261651 -0.000079480 2 9 -0.000113530 0.000095519 0.000148588 3 9 -0.000384083 0.000128663 0.000199924 4 8 -0.000360911 0.000099957 -0.000395445 5 7 -0.000890000 -0.000709133 -0.000146498 6 7 0.000032622 0.000670811 -0.000516161 7 7 -0.000346342 -0.000502327 0.000406292 8 7 -0.000312842 -0.000368087 0.000110690 9 7 -0.000057683 -0.000016708 -0.000242281 10 6 0.001073434 0.000041698 0.000335145 11 6 -0.000049742 0.000293070 -0.000114784 12 6 0.000222697 0.000336106 0.000008255 13 6 0.000539094 -0.000360071 0.000298577 14 6 0.000125503 -0.000015076 0.000065872 15 6 -0.000078482 0.000014549 -0.000017599 16 6 -0.000008051 0.000245239 0.000010697 17 6 0.000064641 0.000149210 0.000295569 18 6 -0.000088482 -0.000052282 -0.000002064 19 6 -0.000027719 0.000079136 0.000402816 20 6 -0.000040638 0.000017001 0.000013414 21 6 0.000099660 -0.000078781 0.000084182 22 6 -0.000180717 0.000088245 -0.000110816 23 6 0.000224762 -0.000133684 -0.000161753 24 6 -0.000237681 0.000119034 -0.000065923 25 6 0.000138097 -0.000061435 -0.000003031 26 6 0.000116918 0.000077402 -0.000028028 27 6 -0.000031453 -0.000008266 0.000042364 28 6 0.000481533 -0.000162806 -0.000388166 29 6 -0.000083546 0.000054562 0.000069314 30 6 0.000030771 -0.000005373 0.000016004 31 6 0.000139396 -0.000033293 -0.000151431 32 1 0.000085524 0.000025070 0.000042950 33 1 -0.000060852 -0.000102135 -0.000041737 34 1 -0.000035480 0.000266397 -0.000095069 35 1 -0.000017099 -0.000048334 -0.000050281 36 1 0.000023291 -0.000006364 0.000032881 37 1 -0.000016296 0.000034847 0.000013640 38 1 0.000018314 -0.000013220 0.000040976 39 1 0.000046285 -0.000020381 -0.000001160 40 1 0.000000730 -0.000001810 -0.000009020 41 1 -0.000034856 0.000038108 0.000056505 42 1 0.000047177 -0.000020156 -0.000005944 43 1 -0.000033679 0.000001481 0.000024611 44 1 -0.000134838 -0.000047885 -0.000074243 45 1 -0.000022075 0.000060030 0.000017382 46 1 0.000030557 0.000082006 0.000027650 47 1 0.000013304 -0.000001929 -0.000004580 48 1 0.000032362 0.000013046 -0.000058804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073434 RMS 0.000218259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000794576 RMS 0.000146077 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= -4.51D-05 DEPred=-5.44D-05 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 4.2426D-01 1.8756D-01 Trust test= 8.28D-01 RLast= 6.25D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00297 0.00640 0.00781 0.00800 Eigenvalues --- 0.01079 0.01104 0.01294 0.01499 0.01607 Eigenvalues --- 0.01656 0.01752 0.01797 0.01877 0.01984 Eigenvalues --- 0.02079 0.02107 0.02146 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02214 0.02220 Eigenvalues --- 0.02223 0.02229 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02289 0.02394 0.02464 Eigenvalues --- 0.02509 0.02543 0.03141 0.04291 0.04448 Eigenvalues --- 0.05047 0.05366 0.05468 0.05568 0.05616 Eigenvalues --- 0.05894 0.06907 0.07976 0.09499 0.12668 Eigenvalues --- 0.15621 0.15904 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16257 0.17099 Eigenvalues --- 0.18548 0.19150 0.20800 0.21942 0.22050 Eigenvalues --- 0.22432 0.22837 0.23243 0.23538 0.23676 Eigenvalues --- 0.23756 0.24003 0.24570 0.24948 0.24990 Eigenvalues --- 0.24997 0.24998 0.25000 0.25184 0.25892 Eigenvalues --- 0.26658 0.27715 0.28937 0.29407 0.30045 Eigenvalues --- 0.30795 0.32769 0.33557 0.34483 0.34514 Eigenvalues --- 0.34623 0.34645 0.34748 0.34963 0.35240 Eigenvalues --- 0.35394 0.35504 0.35528 0.35556 0.35566 Eigenvalues --- 0.35610 0.35799 0.35888 0.36036 0.36268 Eigenvalues --- 0.38096 0.39849 0.40067 0.41975 0.42592 Eigenvalues --- 0.43250 0.43430 0.44471 0.45836 0.46208 Eigenvalues --- 0.46803 0.46835 0.46972 0.47140 0.47518 Eigenvalues --- 0.47877 0.48197 0.48266 0.50247 0.52122 Eigenvalues --- 0.52925 0.53665 0.53999 0.56265 0.59722 Eigenvalues --- 0.64147 0.64512 1.28059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.04340476D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68600 0.13996 0.03958 0.04344 0.09101 Iteration 1 RMS(Cart)= 0.00884045 RMS(Int)= 0.00001576 Iteration 2 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27510 0.00006 0.00055 -0.00014 0.00041 3.27550 R2 3.24623 0.00008 -0.00015 0.00055 0.00040 3.24663 R3 2.55920 0.00019 -0.00008 0.00068 0.00060 2.55980 R4 2.54281 -0.00045 -0.00008 -0.00113 -0.00121 2.54160 R5 2.65583 -0.00062 -0.00011 -0.00140 -0.00151 2.65433 R6 1.84175 -0.00020 -0.00026 -0.00046 -0.00072 1.84103 R7 2.55541 0.00035 0.00036 -0.00009 0.00028 2.55569 R8 2.53959 -0.00002 -0.00014 0.00057 0.00042 2.54001 R9 2.73674 -0.00029 0.00028 -0.00155 -0.00127 2.73547 R10 2.49449 0.00006 -0.00006 0.00009 0.00003 2.49452 R11 2.56911 -0.00012 0.00015 -0.00038 -0.00023 2.56887 R12 2.49771 0.00025 0.00043 -0.00082 -0.00039 2.49732 R13 2.46226 0.00004 -0.00005 -0.00020 -0.00025 2.46201 R14 2.60725 0.00008 0.00020 -0.00029 -0.00009 2.60715 R15 2.19197 -0.00018 0.00010 -0.00034 -0.00024 2.19173 R16 2.04238 0.00010 0.00012 -0.00003 0.00010 2.04248 R17 2.04172 0.00003 -0.00003 0.00016 0.00013 2.04186 R18 2.93560 0.00001 0.00033 -0.00051 -0.00018 2.93542 R19 2.06031 0.00009 -0.00018 0.00049 0.00031 2.06062 R20 2.06029 0.00000 -0.00018 0.00040 0.00022 2.06051 R21 2.95451 0.00031 0.00044 -0.00044 0.00000 2.95451 R22 2.88360 0.00008 0.00030 0.00003 0.00033 2.88393 R23 2.90188 -0.00005 -0.00010 -0.00001 -0.00012 2.90176 R24 2.84647 0.00043 0.00038 -0.00013 0.00025 2.84672 R25 2.06379 -0.00001 -0.00019 0.00045 0.00025 2.06404 R26 2.06372 -0.00002 0.00001 -0.00008 -0.00007 2.06364 R27 2.06431 -0.00001 -0.00015 0.00023 0.00008 2.06439 R28 2.06393 0.00006 0.00010 -0.00002 0.00009 2.06402 R29 2.58139 -0.00012 -0.00006 0.00000 -0.00006 2.58133 R30 2.04046 0.00002 0.00006 -0.00006 0.00000 2.04046 R31 2.78681 -0.00005 -0.00001 -0.00012 -0.00013 2.78668 R32 2.71257 0.00002 -0.00028 0.00054 0.00026 2.71283 R33 2.64606 0.00001 0.00029 -0.00054 -0.00025 2.64581 R34 2.64525 0.00004 0.00040 -0.00065 -0.00025 2.64500 R35 2.61874 -0.00015 -0.00015 -0.00003 -0.00018 2.61856 R36 2.04913 0.00003 -0.00005 0.00021 0.00016 2.04928 R37 2.64481 0.00007 0.00037 -0.00050 -0.00013 2.64467 R38 2.04808 0.00004 0.00002 0.00008 0.00010 2.04818 R39 2.64402 0.00001 0.00022 -0.00039 -0.00017 2.64385 R40 2.61966 -0.00013 -0.00019 0.00007 -0.00012 2.61954 R41 2.04828 0.00005 0.00007 0.00002 0.00009 2.04837 R42 2.04764 0.00001 -0.00002 0.00006 0.00004 2.04768 R43 2.63386 -0.00001 0.00016 -0.00023 -0.00007 2.63379 R44 2.63599 -0.00002 -0.00009 0.00007 -0.00002 2.63597 R45 2.61748 0.00013 0.00010 0.00016 0.00025 2.61774 R46 2.04403 -0.00002 0.00000 -0.00008 -0.00008 2.04395 R47 2.61698 0.00004 0.00016 -0.00010 0.00006 2.61704 R48 2.62751 0.00001 -0.00014 0.00018 0.00004 2.62755 R49 2.04684 0.00000 0.00005 -0.00006 0.00000 2.04683 R50 2.61614 -0.00005 0.00005 -0.00020 -0.00015 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Maximum Force 0.000795 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.037598 0.000006 NO RMS Displacement 0.008844 0.000004 NO Predicted change in Energy=-1.388088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994928 7.918660 6.673218 2 9 0 -2.008141 10.812072 2.836714 3 9 0 2.410743 9.472602 -0.001012 4 8 0 1.073364 8.393024 4.469696 5 7 0 1.118810 11.168378 5.084856 6 7 0 2.152416 10.905948 5.916606 7 7 0 2.703727 12.545292 4.459818 8 7 0 -0.510728 7.359430 6.486617 9 7 0 3.793035 4.284691 11.977281 10 6 0 3.073654 11.756115 5.503029 11 6 0 1.467672 12.140913 4.225135 12 6 0 -0.103524 10.395351 5.145861 13 6 0 -0.064181 9.169162 4.193061 14 6 0 -1.364997 8.320531 4.372255 15 6 0 -1.376002 7.105740 3.433073 16 6 0 -1.498920 7.858655 5.799854 17 6 0 -2.210813 7.229371 8.037664 18 6 0 -0.891386 7.004944 7.764452 19 6 0 2.997615 4.748976 11.272357 20 6 0 0.109336 6.428664 8.681535 21 6 0 -0.109543 6.398913 10.064104 22 6 0 0.831701 5.845688 10.917405 23 6 0 2.017207 5.319057 10.392204 24 6 0 2.251664 5.351091 9.013297 25 6 0 1.301038 5.903191 8.168880 26 6 0 0.062010 9.653260 2.751276 27 6 0 1.187448 9.327169 1.996577 28 6 0 1.312072 9.802157 0.701292 29 6 0 0.351376 10.602632 0.106154 30 6 0 -0.777001 10.934258 0.847853 31 6 0 -0.900098 10.458895 2.142154 32 1 0 4.044527 11.813436 5.974537 33 1 0 0.799470 12.519211 3.464948 34 1 0 0.907345 7.948219 5.320409 35 1 0 -2.218974 8.959657 4.137226 36 1 0 -2.759936 7.013126 8.941870 37 1 0 -1.013424 6.825735 10.484605 38 1 0 0.656634 5.828275 11.986883 39 1 0 3.171128 4.943249 8.609324 40 1 0 1.476513 5.924327 7.099807 41 1 0 1.961245 8.707407 2.429028 42 1 0 0.483379 10.956654 -0.908949 43 1 0 -1.560788 11.557343 0.434088 44 1 0 -0.944544 11.045181 4.902025 45 1 0 -0.208144 10.059951 6.178080 46 1 0 -0.496834 6.483289 3.612389 47 1 0 -2.272646 6.504653 3.600790 48 1 0 -1.368941 7.428464 2.389633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905543 0.000000 3 F 8.728194 5.419724 0.000000 4 O 4.650971 4.244302 4.789708 0.000000 5 N 5.477810 3.867677 5.514599 2.843075 0.000000 6 N 5.999292 5.177334 6.094212 3.093976 1.352412 7 N 7.666782 5.276383 5.424598 4.460887 2.190554 8 N 2.553195 5.242592 7.422251 2.765073 4.373604 9 N 9.349612 12.641611 13.126486 8.979913 10.101591 10 C 7.274826 5.815935 5.995694 4.047137 2.083679 11 C 6.613269 3.971752 5.086215 3.776501 1.344116 12 C 4.102077 3.022150 5.802009 2.419003 1.447547 13 C 4.037847 2.884062 4.879301 1.404608 2.488300 14 C 2.848264 2.996548 5.891430 2.441383 3.845430 15 C 3.712183 3.806855 5.633331 2.954840 5.045543 16 C 1.733322 4.214520 7.179160 2.944743 4.279953 17 C 1.718042 6.318758 9.539978 4.987013 5.943168 18 C 2.539794 6.326450 8.791804 4.079513 5.343717 19 C 8.192041 11.531644 12.237071 7.953491 9.111740 20 C 3.986211 7.606570 9.484126 4.746329 6.034900 21 C 4.704591 8.678468 10.821550 6.055835 7.003539 22 C 6.078932 9.900871 11.612911 6.936877 7.901398 23 C 6.760939 10.171632 11.199364 6.739156 7.949190 24 C 6.292464 9.280002 9.913119 5.593394 7.110333 25 C 4.975383 7.967419 8.984390 4.464870 6.104638 26 C 5.266435 2.373958 3.622744 2.358813 2.976240 27 C 6.430174 3.622507 2.346906 2.646121 3.596141 28 C 7.600113 4.074773 1.344959 4.030324 4.595601 29 C 7.843966 3.614851 2.351477 4.944101 5.069172 30 C 6.924444 2.342265 3.608147 4.795776 4.647699 31 C 5.601040 1.354587 4.065416 3.685082 3.638524 32 H 8.075355 6.890825 6.622381 4.774053 3.125292 33 H 6.771671 3.345397 4.887833 4.255580 2.133267 34 H 4.130218 4.782307 5.735980 0.974231 3.235681 35 H 2.849041 2.273153 6.230763 3.357246 4.113060 36 H 2.453975 7.229808 10.618855 6.049681 6.869305 37 H 4.432551 8.681623 11.343675 6.556691 7.249983 38 H 6.777805 10.754760 12.651784 7.953597 8.738895 39 H 7.114902 9.725788 9.758642 5.782567 7.442185 40 H 4.914583 7.362529 7.992788 3.629666 5.629214 41 H 6.572588 4.511302 2.587019 2.247553 3.717458 42 H 8.877910 4.500951 2.596439 5.987495 6.031111 43 H 7.363662 2.555027 4.506497 5.765223 5.381559 44 H 4.137189 2.334757 6.145789 3.360475 2.075099 45 H 3.549148 3.869161 6.736819 2.709148 2.045619 46 H 4.203503 4.650170 5.517849 2.616788 5.169963 47 H 3.458457 4.382652 6.611795 3.939127 5.954390 48 H 4.607953 3.472357 4.917286 3.349909 5.238330 6 7 8 9 10 6 N 0.000000 7 N 2.261333 0.000000 8 N 4.471581 6.429137 0.000000 9 N 9.124935 11.222138 7.623896 0.000000 10 C 1.320042 1.359389 5.757263 9.912397 0.000000 11 C 2.203426 1.321526 5.647207 11.279330 2.088124 12 C 2.438036 3.601883 3.343689 9.959499 3.474724 13 C 3.301566 4.373870 2.955491 9.966456 4.272512 14 C 4.630507 5.866071 2.474675 10.036420 5.725688 15 C 5.749718 6.876564 3.183895 10.376934 6.760928 16 C 4.757298 6.436032 1.302839 8.884740 6.015541 17 C 6.087189 8.075439 2.304984 7.761309 7.405497 18 C 5.281770 7.385182 1.379647 6.862325 6.588566 19 C 8.204068 10.357587 6.482766 1.159815 9.076944 20 C 5.644916 7.871906 2.463427 5.387783 6.875450 21 C 6.529284 8.780688 3.725850 4.833250 7.722419 22 C 7.235917 9.491555 4.870874 3.511346 8.323158 23 C 7.159791 9.374593 5.080079 2.595370 8.152044 24 C 6.360486 8.526140 4.248335 3.506884 7.349965 25 C 5.552041 7.735773 2.869344 4.830478 6.671255 26 C 3.994789 4.273363 4.420685 11.307575 4.589569 27 C 4.334782 4.327005 5.188087 11.481730 4.663985 28 C 5.396669 4.856749 6.539075 12.796309 5.475199 29 C 6.090739 5.316190 7.209153 13.881104 6.153664 30 C 5.854447 5.268509 6.681763 13.746496 6.097021 31 C 4.874853 4.765729 5.350948 12.525016 5.363671 32 H 2.099280 2.151217 6.391459 9.632143 1.080833 33 H 3.231673 2.148637 6.121310 12.215914 3.147698 34 H 3.264018 5.010059 1.928119 8.127889 4.384782 35 H 5.105223 6.098675 3.316393 10.930051 6.139830 36 H 6.959705 8.974702 3.347705 7.720072 8.267548 37 H 6.894729 9.101022 4.064658 5.638000 8.113504 38 H 8.054091 10.293961 5.827530 3.495677 9.111621 39 H 6.621351 8.673404 4.888751 3.487636 7.488238 40 H 5.164625 7.232757 2.526787 5.643088 6.253823 41 H 4.127145 4.405082 4.938797 10.681058 4.470073 42 H 7.026838 6.023069 8.283879 14.883676 6.961474 43 H 6.653585 5.947153 7.440309 14.656063 6.871079 44 H 3.261889 3.969353 4.035329 10.872356 4.124628 45 H 2.521175 4.196230 2.734879 9.110093 3.755378 46 H 5.646933 6.907214 3.004829 9.654441 6.642710 47 H 6.656994 7.873471 3.487548 10.577633 7.731707 48 H 6.077203 6.859608 4.186475 11.333680 6.939629 11 12 13 14 15 11 C 0.000000 12 C 2.522574 0.000000 13 C 3.343488 1.553357 0.000000 14 C 4.758253 2.548462 1.563459 0.000000 15 C 5.836678 3.921019 2.560501 1.535546 0.000000 16 C 5.442255 2.968108 2.521445 1.506421 2.486693 17 C 7.224256 4.777721 4.811630 3.916792 4.681287 18 C 6.668590 4.355755 4.257105 3.669070 4.359571 19 C 10.326897 8.890026 8.889830 8.910656 9.281015 20 C 7.371184 5.317979 5.261828 4.931806 5.496455 21 C 8.339768 6.337244 6.491955 6.137257 6.787790 22 C 9.209820 7.408427 7.554130 7.334120 7.904234 23 C 9.212625 7.601998 7.588469 7.529140 7.945792 24 C 8.345227 6.778534 6.570805 6.590682 6.883143 25 C 7.381738 5.593830 5.323300 5.231217 5.571403 26 C 3.215053 2.512397 1.526112 2.537733 3.003762 27 C 3.600299 3.567297 2.532999 3.629344 3.683686 28 C 4.232194 4.702126 3.806207 4.778900 4.686047 29 C 4.536346 5.064440 4.350901 5.133570 5.126449 30 C 4.230911 4.383705 3.848908 4.427044 4.658296 31 C 3.574120 3.108187 2.562887 3.124433 3.624445 32 H 3.131746 4.461389 5.200705 6.635559 7.616008 33 H 1.080504 2.855109 3.535375 4.810097 5.834327 34 H 4.369471 2.653447 1.924962 2.490211 3.079851 35 H 4.870265 2.748399 2.165674 1.092244 2.154865 36 H 8.149507 5.736345 5.870841 4.953438 5.680730 37 H 8.578339 6.486313 6.780577 6.302288 7.066397 38 H 10.037525 8.260484 8.510274 8.263225 8.884323 39 H 8.598212 7.241846 6.915847 7.066486 7.221242 40 H 6.849070 5.128789 4.620807 4.610370 4.793487 41 H 3.906222 3.807047 2.725322 3.871652 3.835448 42 H 5.360048 6.109029 5.433733 6.185204 6.094259 43 H 4.887142 5.067016 4.698203 5.101415 5.370738 44 H 2.734519 1.090436 2.190232 2.807339 4.226484 45 H 3.309495 1.090373 2.180489 2.761321 4.198371 46 H 6.020253 4.220244 2.781776 2.169461 1.092033 47 H 6.793174 4.714856 3.511083 2.171727 1.092430 48 H 5.798502 4.242700 2.825735 2.174073 1.092231 16 17 18 19 20 16 C 0.000000 17 C 2.431169 0.000000 18 C 2.226559 1.365979 0.000000 19 C 7.735452 6.613873 5.702554 0.000000 20 C 3.596588 2.537478 1.474647 4.227986 0.000000 21 C 4.716465 3.035037 2.503387 3.719758 1.400104 22 C 5.972701 4.411845 3.775449 2.453559 2.420906 23 C 6.316834 5.202818 4.266991 1.435570 2.792417 24 C 5.539041 4.938977 3.764785 2.454045 2.420909 25 C 4.156427 3.756203 2.486794 3.720505 1.399675 26 C 3.866644 6.243946 5.749302 10.260536 6.750424 27 C 4.882419 7.241799 6.556116 10.501269 7.365617 28 C 6.137932 8.535356 7.909985 11.837361 8.747074 29 C 6.585684 8.991805 8.552038 12.882235 9.540322 30 C 5.873910 8.214341 7.955623 12.695500 9.080338 31 C 4.527538 6.848710 6.598491 11.452334 7.747594 32 H 6.811800 8.024925 7.119595 8.892104 7.197870 33 H 5.696944 7.612749 7.193877 11.232276 8.048840 34 H 2.455199 4.197991 3.177821 7.073193 3.773994 35 H 2.120145 4.267009 4.328991 9.790441 5.698920 36 H 3.489606 1.079763 2.208587 6.611122 2.939744 37 H 4.821775 2.753939 2.728779 4.584966 2.160860 38 H 6.859168 5.077564 4.648638 2.675000 3.403723 39 H 6.180782 5.875240 4.633403 2.675742 3.403857 40 H 3.779511 4.022323 2.686342 4.594059 2.150672 41 H 4.904649 7.144750 6.285112 9.744111 6.907682 42 H 7.650826 10.059482 9.629843 13.901110 10.612256 43 H 6.517328 8.773154 8.654864 13.586794 9.854594 44 H 3.356691 5.098634 4.951750 9.785905 6.058678 45 H 2.579702 3.934580 3.509482 8.027142 4.422027 46 H 2.771427 4.803896 4.203264 8.596169 5.105552 47 H 2.695896 4.496097 4.415230 9.471589 5.611914 48 H 3.439704 5.713899 5.412588 10.254231 6.540102 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.407656 1.399500 0.000000 24 C 2.788803 2.426221 1.399064 0.000000 25 C 2.413991 2.788902 2.407755 1.386198 0.000000 26 C 8.006101 9.042991 8.999550 7.906715 6.704374 27 C 8.679968 9.582715 9.340237 8.134870 7.059309 28 C 10.063066 10.966010 10.700897 9.475455 8.424187 29 C 10.818709 11.821268 11.683065 10.513181 9.380520 30 C 10.293403 11.396374 11.420715 10.345001 9.122900 31 C 8.936762 10.064086 10.148494 9.123370 7.868981 32 H 7.955999 8.388576 8.111891 7.362766 6.875527 33 H 9.046171 10.003802 10.065386 9.180141 8.133281 34 H 5.092843 5.979358 5.819570 4.710593 3.528585 35 H 6.792274 8.060660 8.385938 7.535544 6.163335 36 H 2.942999 4.262101 5.272043 5.280492 4.280301 37 H 1.084435 2.133611 3.385756 3.872999 3.401529 38 H 2.147030 1.083852 2.157188 3.407937 3.872727 39 H 3.872745 3.408014 2.156717 1.083949 2.147724 40 H 3.395271 3.872470 3.390957 2.142640 1.083584 41 H 8.240854 9.028723 8.654260 7.396066 6.422258 42 H 11.896740 12.888209 12.722075 11.532568 10.421757 43 H 11.020558 12.175669 12.283417 11.254118 9.999323 44 H 6.995147 8.147059 8.467735 7.716279 6.492691 45 H 5.339859 6.426701 6.722136 6.021833 4.849697 46 H 6.463879 7.452167 7.324052 6.164894 4.932592 47 H 6.816496 7.975216 8.119840 7.148099 5.830988 48 H 7.844971 8.948235 8.941854 7.829252 6.546368 26 27 28 29 30 26 C 0.000000 27 C 1.393741 0.000000 28 C 2.405673 1.385247 0.000000 29 C 2.825193 2.428893 1.384878 0.000000 30 C 2.442932 2.785922 2.380622 1.390442 0.000000 31 C 1.394894 2.379043 2.720494 2.394190 1.384319 32 H 5.560235 5.492594 6.270460 7.038703 7.092459 33 H 3.044151 3.534936 3.909341 3.893015 3.441878 34 H 3.197218 3.609407 4.993710 5.877370 5.635354 35 H 2.757686 4.039945 4.998374 5.055256 4.098575 36 H 7.297749 8.317074 9.605575 10.031685 9.209801 37 H 8.303964 9.118531 10.487146 11.128336 10.478685 38 H 10.014016 10.598596 11.982733 12.807787 12.337113 39 H 8.134343 8.178151 9.465836 10.596392 10.569785 40 H 5.900464 6.140508 7.483689 8.489031 8.322539 41 H 2.146060 1.081610 2.145921 3.402837 3.867424 42 H 3.908149 3.404852 2.147666 1.083138 2.162269 43 H 3.410039 3.868830 3.377188 2.162264 1.083401 44 H 2.752511 3.992315 4.927838 4.987549 4.059149 45 H 3.461411 4.468737 5.689703 6.121753 5.431329 46 H 3.332047 3.679036 4.770902 5.475594 5.247121 47 H 4.010738 4.744717 5.668406 5.990943 5.425589 48 H 2.669855 3.208535 3.958882 4.271898 3.875316 31 32 33 34 35 31 C 0.000000 32 H 6.400880 0.000000 33 H 2.980473 4.162518 0.000000 34 H 4.435274 5.020926 4.934404 0.000000 35 H 2.822669 7.123989 4.715230 3.492392 0.000000 36 H 7.846557 8.840179 8.543010 5.238161 5.212123 37 H 9.099954 8.414317 9.218342 5.623010 6.804130 38 H 10.990211 9.135003 10.835700 6.999921 8.927026 39 H 9.424517 7.409750 9.459629 4.997151 8.073686 40 H 7.126634 6.522464 7.560627 2.754332 5.625543 41 H 3.367089 5.153456 4.117366 3.169725 4.522809 42 H 3.386887 7.797322 4.655370 6.930752 6.062557 43 H 2.135553 7.885538 3.960066 6.556950 4.571040 44 H 2.821807 5.160555 2.698062 3.632590 2.560957 45 H 4.114202 4.604493 3.797938 2.537583 3.069067 46 H 4.257893 7.390140 6.175313 2.652371 3.061636 47 H 4.432554 8.586299 6.755091 3.892726 2.513501 48 H 3.076454 7.834868 5.636845 3.747143 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.337830 0.000000 38 H 4.727465 2.457816 0.000000 39 H 6.290668 4.956906 4.302773 0.000000 40 H 4.746175 4.297578 4.956303 2.472424 0.000000 41 H 8.220538 8.790998 10.066975 7.336808 5.458633 42 H 11.095456 12.211387 13.879220 11.575083 9.510562 43 H 9.719579 11.122077 13.084580 11.531337 9.240555 44 H 5.989446 6.998118 8.942879 8.241141 6.075764 45 H 4.840798 5.445620 7.238585 6.596292 4.559719 46 H 5.814269 6.900107 8.478896 6.387099 4.045815 47 H 5.387313 7.005401 8.908688 7.560296 5.161016 48 H 6.711124 8.125161 9.938349 8.091544 5.704803 41 42 43 44 45 41 H 0.000000 42 H 4.287807 0.000000 43 H 4.950417 2.518570 0.000000 44 H 4.474875 5.984498 4.539221 0.000000 45 H 4.537732 7.176925 6.088125 1.772365 0.000000 46 H 3.519829 6.435395 6.081086 4.761770 4.411192 47 H 4.914365 6.910407 6.005365 4.906471 4.852292 48 H 3.567547 5.172993 4.572592 4.424123 4.756523 46 47 48 46 H 0.000000 47 H 1.775978 0.000000 48 H 1.774559 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319280 0.0729914 0.0655222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4904620961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4480015245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.006696 0.003311 -0.004848 Rot= 1.000000 -0.000134 -0.000063 0.000137 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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 6.44D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3422 1983. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 3407 3305. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752306 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000106934 0.000183033 0.000149374 2 9 0.000050199 0.000051603 0.000008556 3 9 -0.000002653 0.000000719 0.000017969 4 8 0.000062653 0.000025576 -0.000024784 5 7 0.000086470 -0.000030059 -0.000000919 6 7 0.000007485 0.000015958 -0.000101732 7 7 0.000001093 -0.000016607 0.000016622 8 7 0.000202282 0.000036084 -0.000010777 9 7 -0.000037140 0.000083616 0.000282264 10 6 0.000115854 0.000027933 0.000092093 11 6 -0.000036232 0.000051064 -0.000055431 12 6 -0.000093516 0.000159329 0.000021071 13 6 0.000092804 -0.000128519 0.000113762 14 6 -0.000126935 -0.000061222 -0.000019879 15 6 -0.000000808 0.000009866 -0.000053761 16 6 -0.000158766 -0.000109033 -0.000041699 17 6 -0.000059512 -0.000178603 0.000000486 18 6 -0.000057190 0.000159651 -0.000014461 19 6 0.000107082 -0.000183026 -0.000603734 20 6 -0.000074781 0.000042356 0.000005614 21 6 -0.000060510 0.000018338 0.000176469 22 6 -0.000147876 0.000077528 0.000054675 23 6 -0.000086696 0.000101660 0.000244383 24 6 0.000121165 -0.000035280 -0.000119506 25 6 0.000152290 -0.000074846 -0.000030563 26 6 0.000016630 0.000021760 0.000020038 27 6 -0.000017273 0.000020823 0.000019541 28 6 0.000068291 -0.000030551 -0.000072850 29 6 -0.000071441 0.000046678 0.000055772 30 6 -0.000009024 0.000025709 -0.000020211 31 6 -0.000028734 -0.000098072 -0.000075015 32 1 0.000010451 -0.000009598 0.000011922 33 1 -0.000005277 -0.000014886 0.000028407 34 1 -0.000127003 -0.000011444 -0.000034993 35 1 0.000022298 -0.000126621 0.000033865 36 1 -0.000028138 -0.000026592 -0.000001245 37 1 0.000021036 -0.000026361 0.000018963 38 1 -0.000050718 0.000020450 0.000002938 39 1 0.000013849 -0.000005096 -0.000046624 40 1 0.000033888 -0.000019297 0.000006825 41 1 -0.000001547 -0.000021212 0.000001720 42 1 -0.000003185 0.000004469 -0.000011855 43 1 0.000012647 -0.000000963 -0.000001781 44 1 -0.000013742 -0.000062380 0.000049072 45 1 -0.000046102 0.000024732 -0.000058294 46 1 0.000005465 -0.000001608 0.000014536 47 1 0.000038077 0.000049358 -0.000006715 48 1 -0.000004144 0.000013581 -0.000040108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603734 RMS 0.000090673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000577628 RMS 0.000063918 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= -7.84D-06 DEPred=-1.39D-05 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 4.2426D-01 9.9643D-02 Trust test= 5.65D-01 RLast= 3.32D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00295 0.00531 0.00729 0.00834 Eigenvalues --- 0.01088 0.01107 0.01270 0.01495 0.01624 Eigenvalues --- 0.01647 0.01758 0.01797 0.01900 0.01989 Eigenvalues --- 0.02107 0.02114 0.02157 0.02163 0.02191 Eigenvalues --- 0.02191 0.02207 0.02210 0.02219 0.02219 Eigenvalues --- 0.02222 0.02243 0.02251 0.02255 0.02263 Eigenvalues --- 0.02273 0.02279 0.02381 0.02455 0.02484 Eigenvalues --- 0.02535 0.03018 0.03622 0.04410 0.04719 Eigenvalues --- 0.05142 0.05445 0.05460 0.05614 0.05628 Eigenvalues --- 0.05889 0.06871 0.08009 0.09476 0.12597 Eigenvalues --- 0.15549 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16058 0.16450 0.17695 Eigenvalues --- 0.18561 0.19146 0.20846 0.21860 0.22037 Eigenvalues --- 0.22371 0.22811 0.23203 0.23513 0.23651 Eigenvalues --- 0.23868 0.24050 0.24532 0.24901 0.24995 Eigenvalues --- 0.24997 0.24999 0.25147 0.25310 0.25973 Eigenvalues --- 0.26943 0.27823 0.28928 0.29391 0.30030 Eigenvalues --- 0.30740 0.32090 0.33143 0.34494 0.34516 Eigenvalues --- 0.34626 0.34693 0.34845 0.34982 0.35204 Eigenvalues --- 0.35395 0.35500 0.35510 0.35557 0.35569 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36140 Eigenvalues --- 0.38207 0.39741 0.40155 0.41963 0.42598 Eigenvalues --- 0.43193 0.43404 0.43652 0.45840 0.46736 Eigenvalues --- 0.46799 0.46830 0.46979 0.47144 0.47538 Eigenvalues --- 0.47880 0.48218 0.48469 0.50232 0.52039 Eigenvalues --- 0.52695 0.53667 0.54012 0.56065 0.59698 Eigenvalues --- 0.64074 0.64443 1.28110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.04520531D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68676 0.29714 0.00941 0.00073 0.00596 Iteration 1 RMS(Cart)= 0.00300840 RMS(Int)= 0.00001711 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27550 0.00003 -0.00012 0.00015 0.00003 3.27554 R2 3.24663 -0.00004 -0.00014 0.00029 0.00015 3.24678 R3 2.55980 -0.00002 -0.00020 0.00046 0.00026 2.56006 R4 2.54160 -0.00001 0.00040 -0.00090 -0.00051 2.54110 R5 2.65433 -0.00007 0.00049 -0.00123 -0.00074 2.65359 R6 1.84103 0.00000 0.00023 -0.00045 -0.00022 1.84081 R7 2.55569 0.00002 -0.00007 0.00013 0.00006 2.55575 R8 2.54001 0.00002 -0.00015 0.00038 0.00023 2.54024 R9 2.73547 0.00016 0.00043 -0.00084 -0.00041 2.73506 R10 2.49452 0.00001 -0.00001 0.00006 0.00005 2.49457 R11 2.56887 0.00003 0.00008 -0.00020 -0.00012 2.56875 R12 2.49732 0.00008 0.00016 -0.00034 -0.00019 2.49714 R13 2.46201 0.00007 0.00009 -0.00010 -0.00001 2.46200 R14 2.60715 0.00004 0.00004 -0.00009 -0.00005 2.60711 R15 2.19173 0.00011 0.00008 -0.00017 -0.00008 2.19165 R16 2.04248 0.00001 -0.00002 0.00006 0.00004 2.04252 R17 2.04186 -0.00002 -0.00004 0.00008 0.00003 2.04189 R18 2.93542 0.00012 0.00008 -0.00001 0.00007 2.93549 R19 2.06062 -0.00004 -0.00011 0.00025 0.00014 2.06076 R20 2.06051 -0.00006 -0.00008 0.00013 0.00005 2.06056 R21 2.95451 0.00008 0.00004 0.00006 0.00010 2.95461 R22 2.88393 0.00006 -0.00010 0.00028 0.00018 2.88411 R23 2.90176 0.00000 0.00003 -0.00005 -0.00002 2.90174 R24 2.84672 0.00005 -0.00004 0.00021 0.00017 2.84689 R25 2.06404 -0.00010 -0.00009 0.00009 0.00000 2.06404 R26 2.06364 0.00001 0.00002 -0.00004 -0.00002 2.06363 R27 2.06439 -0.00006 -0.00003 0.00001 -0.00002 2.06437 R28 2.06402 0.00004 -0.00002 0.00010 0.00008 2.06410 R29 2.58133 0.00000 0.00001 -0.00003 -0.00002 2.58131 R30 2.04046 0.00002 0.00000 0.00001 0.00001 2.04047 R31 2.78668 -0.00001 0.00004 -0.00012 -0.00008 2.78660 R32 2.71283 -0.00011 -0.00010 0.00014 0.00004 2.71287 R33 2.64581 0.00013 0.00010 -0.00012 -0.00002 2.64579 R34 2.64500 0.00020 0.00010 -0.00008 0.00003 2.64503 R35 2.61856 -0.00009 0.00005 -0.00020 -0.00015 2.61842 R36 2.04928 -0.00002 -0.00005 0.00011 0.00005 2.04934 R37 2.64467 0.00020 0.00006 0.00004 0.00010 2.64477 R38 2.04818 0.00001 -0.00003 0.00009 0.00006 2.04824 R39 2.64385 0.00008 0.00007 -0.00010 -0.00003 2.64382 R40 2.61954 -0.00010 0.00003 -0.00016 -0.00013 2.61941 R41 2.04837 0.00003 -0.00003 0.00010 0.00007 2.04844 R42 2.04768 0.00000 -0.00001 0.00004 0.00002 2.04770 R43 2.63379 0.00001 0.00003 -0.00010 -0.00006 2.63372 R44 2.63597 0.00001 0.00000 0.00003 0.00004 2.63600 R45 2.61774 0.00005 -0.00008 0.00023 0.00015 2.61789 R46 2.04395 0.00001 0.00003 -0.00004 -0.00002 2.04393 R47 2.61704 0.00005 -0.00001 0.00005 0.00004 2.61708 R48 2.62755 -0.00004 -0.00002 0.00003 0.00001 2.62757 R49 2.04683 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61598 0.00000 0.00005 -0.00014 -0.00009 2.61589 R51 2.04733 -0.00001 -0.00002 0.00005 0.00002 2.04736 A1 1.56316 0.00005 -0.00006 0.00025 0.00019 1.56335 A2 1.86111 -0.00020 -0.00010 -0.00035 -0.00045 1.86066 A3 1.91284 -0.00004 0.00032 -0.00076 -0.00045 1.91239 A4 2.11276 0.00000 -0.00017 0.00057 0.00040 2.11316 A5 2.25559 0.00004 -0.00016 0.00027 0.00011 2.25571 A6 1.78822 0.00009 -0.00048 0.00117 0.00068 1.78890 A7 1.78561 0.00005 -0.00045 0.00106 0.00061 1.78623 A8 1.95779 -0.00007 -0.00013 0.00026 0.00013 1.95792 A9 2.00911 -0.00009 0.00054 -0.00131 -0.00076 2.00835 A10 2.12276 0.00003 -0.00030 0.00067 0.00037 2.12313 A11 2.15129 0.00005 -0.00024 0.00064 0.00040 2.15168 A12 1.92898 -0.00001 0.00007 -0.00016 -0.00009 1.92889 A13 2.14459 -0.00002 0.00005 -0.00009 -0.00004 2.14454 A14 2.20959 0.00003 -0.00012 0.00026 0.00014 2.20973 A15 1.95445 0.00001 0.00016 -0.00016 0.00000 1.95445 A16 1.90033 0.00004 -0.00017 0.00061 0.00044 1.90077 A17 1.86000 0.00001 -0.00005 0.00009 0.00004 1.86003 A18 1.93135 0.00000 0.00046 -0.00102 -0.00055 1.93080 A19 1.91801 -0.00003 -0.00031 0.00047 0.00016 1.91817 A20 1.89758 -0.00003 -0.00012 0.00006 -0.00006 1.89752 A21 1.91335 0.00003 -0.00035 0.00088 0.00053 1.91388 A22 1.92977 -0.00009 0.00004 -0.00033 -0.00029 1.92948 A23 1.86960 0.00001 0.00006 -0.00028 -0.00022 1.86938 A24 1.91462 0.00004 -0.00009 0.00042 0.00034 1.91496 A25 1.90835 -0.00004 0.00028 -0.00060 -0.00032 1.90803 A26 1.92757 0.00004 0.00006 -0.00010 -0.00004 1.92753 A27 1.94472 -0.00008 0.00024 -0.00083 -0.00059 1.94413 A28 1.92731 -0.00013 -0.00027 0.00039 0.00012 1.92742 A29 1.88414 0.00011 0.00014 0.00004 0.00018 1.88432 A30 1.91392 0.00017 0.00005 0.00014 0.00019 1.91411 A31 1.90255 -0.00005 -0.00007 0.00004 -0.00003 1.90252 A32 1.89001 -0.00002 -0.00010 0.00025 0.00015 1.89016 A33 1.92274 -0.00001 0.00033 -0.00085 -0.00052 1.92222 A34 1.92546 -0.00002 -0.00023 0.00050 0.00028 1.92574 A35 1.92891 0.00001 -0.00002 0.00009 0.00008 1.92899 A36 1.89859 0.00001 -0.00009 0.00023 0.00014 1.89872 A37 1.89661 0.00001 0.00014 -0.00030 -0.00016 1.89645 A38 1.89078 0.00000 -0.00014 0.00034 0.00020 1.89098 A39 1.98483 -0.00001 0.00013 -0.00035 -0.00022 1.98461 A40 2.14554 0.00013 -0.00001 0.00050 0.00049 2.14603 A41 2.15268 -0.00011 -0.00011 -0.00013 -0.00024 2.15244 A42 1.92614 -0.00006 0.00010 -0.00036 -0.00026 1.92588 A43 2.10983 0.00001 -0.00016 0.00035 0.00020 2.11003 A44 2.24697 0.00004 0.00008 0.00000 0.00008 2.24705 A45 1.99275 0.00009 -0.00004 0.00018 0.00014 1.99289 A46 2.08194 -0.00006 0.00003 -0.00018 -0.00015 2.08180 A47 2.20845 -0.00002 0.00000 -0.00001 0.00000 2.20844 A48 2.11335 -0.00001 -0.00004 0.00009 0.00005 2.11340 A49 2.09061 -0.00006 0.00000 -0.00009 -0.00009 2.09051 A50 2.07922 0.00007 0.00005 0.00000 0.00004 2.07927 A51 2.10642 -0.00006 -0.00004 -0.00002 -0.00006 2.10637 A52 2.10000 0.00006 0.00011 -0.00012 -0.00001 2.09999 A53 2.07662 0.00000 -0.00007 0.00013 0.00006 2.07668 A54 2.08810 -0.00004 -0.00011 0.00020 0.00010 2.08820 A55 2.09940 -0.00004 -0.00014 0.00020 0.00006 2.09946 A56 2.09564 0.00008 0.00024 -0.00040 -0.00016 2.09548 A57 2.09193 0.00007 -0.00003 0.00028 0.00025 2.09218 A58 2.09314 -0.00019 -0.00021 0.00010 -0.00011 2.09304 A59 2.09811 0.00011 0.00023 -0.00038 -0.00014 2.09796 A60 2.08815 -0.00009 -0.00020 0.00032 0.00012 2.08827 A61 2.09538 0.00008 0.00025 -0.00042 -0.00017 2.09521 A62 2.09965 0.00001 -0.00005 0.00010 0.00005 2.09971 A63 2.10632 0.00001 0.00006 -0.00013 -0.00007 2.10625 A64 2.08509 0.00004 0.00011 -0.00013 -0.00002 2.08507 A65 2.09176 -0.00004 -0.00017 0.00026 0.00009 2.09185 A66 2.09916 0.00000 -0.00002 0.00000 -0.00002 2.09914 A67 2.13972 0.00004 0.00008 -0.00010 -0.00002 2.13970 A68 2.04388 -0.00003 -0.00005 0.00009 0.00004 2.04392 A69 2.09295 0.00002 -0.00003 0.00007 0.00004 2.09299 A70 2.08892 -0.00001 0.00016 -0.00042 -0.00026 2.08867 A71 2.10130 0.00000 -0.00014 0.00035 0.00021 2.10151 A72 2.06887 0.00000 -0.00016 0.00036 0.00020 2.06907 A73 2.07591 0.00003 0.00005 -0.00007 -0.00002 2.07588 A74 2.13840 -0.00003 0.00012 -0.00029 -0.00017 2.13823 A75 2.06188 0.00002 -0.00009 0.00022 0.00013 2.06201 A76 2.10264 -0.00001 0.00021 -0.00048 -0.00027 2.10238 A77 2.11866 -0.00001 -0.00013 0.00027 0.00014 2.11880 A78 2.08174 -0.00001 0.00001 -0.00004 -0.00003 2.08171 A79 2.11828 0.00000 -0.00013 0.00029 0.00016 2.11844 A80 2.08316 0.00001 0.00012 -0.00025 -0.00013 2.08303 A81 2.08389 -0.00002 -0.00004 0.00007 0.00004 2.08393 A82 2.05173 -0.00003 0.00000 -0.00004 -0.00004 2.05170 A83 2.14752 0.00004 0.00003 -0.00004 -0.00001 2.14751 A84 3.14811 -0.00058 -0.00321 -0.01302 -0.01623 3.13187 A85 3.14418 -0.00015 -0.00121 -0.00241 -0.00361 3.14056 D1 0.00260 -0.00012 -0.00163 0.00000 -0.00164 0.00096 D2 3.12718 -0.00005 -0.00116 0.00145 0.00029 3.12747 D3 0.00568 0.00012 0.00154 0.00028 0.00183 0.00750 D4 -3.11435 0.00004 0.00044 0.00056 0.00100 -3.11335 D5 1.26038 0.00006 0.00254 -0.00316 -0.00062 1.25975 D6 -0.85267 0.00004 0.00285 -0.00405 -0.00120 -0.85387 D7 -2.95391 0.00004 0.00272 -0.00357 -0.00084 -2.95475 D8 0.00508 0.00002 0.00029 -0.00039 -0.00010 0.00498 D9 3.08478 0.00003 0.00010 0.00090 0.00101 3.08579 D10 -0.00618 -0.00001 -0.00022 0.00030 0.00008 -0.00609 D11 -3.14035 0.00001 0.00057 -0.00130 -0.00073 -3.14107 D12 -3.07931 -0.00002 -0.00001 -0.00114 -0.00116 -3.08046 D13 0.06971 -0.00001 0.00078 -0.00274 -0.00197 0.06774 D14 -1.58543 0.00004 0.00119 -0.00105 0.00014 -1.58529 D15 2.55635 0.00000 0.00061 -0.00008 0.00054 2.55689 D16 0.51239 0.00001 0.00087 -0.00051 0.00036 0.51274 D17 1.48086 0.00005 0.00098 0.00049 0.00148 1.48234 D18 -0.66054 0.00001 0.00041 0.00146 0.00187 -0.65867 D19 -2.70450 0.00002 0.00066 0.00103 0.00169 -2.70281 D20 -0.00253 -0.00002 -0.00028 0.00038 0.00009 -0.00244 D21 3.13187 0.00000 0.00005 -0.00016 -0.00011 3.13177 D22 -0.00100 0.00001 0.00016 -0.00021 -0.00005 -0.00104 D23 -3.13527 0.00000 -0.00018 0.00033 0.00016 -3.13511 D24 0.00425 0.00000 0.00004 -0.00006 -0.00002 0.00423 D25 3.13808 -0.00002 -0.00079 0.00161 0.00083 3.13891 D26 -0.01014 0.00008 0.00125 -0.00028 0.00097 -0.00917 D27 -3.13464 0.00001 0.00077 -0.00175 -0.00098 -3.13562 D28 0.01485 0.00002 -0.00001 0.00051 0.00050 0.01535 D29 -3.13601 -0.00001 -0.00036 0.00020 -0.00017 -3.13618 D30 0.95260 0.00000 -0.00082 -0.00083 -0.00164 0.95096 D31 3.07477 -0.00007 -0.00105 -0.00040 -0.00145 3.07332 D32 -1.09214 -0.00001 -0.00085 -0.00065 -0.00149 -1.09363 D33 3.07629 0.00006 -0.00059 -0.00088 -0.00147 3.07482 D34 -1.08473 -0.00001 -0.00083 -0.00045 -0.00128 -1.08601 D35 1.03155 0.00004 -0.00063 -0.00069 -0.00132 1.03023 D36 -1.11104 0.00001 -0.00065 -0.00114 -0.00179 -1.11283 D37 1.01113 -0.00006 -0.00089 -0.00071 -0.00160 1.00953 D38 3.12741 -0.00001 -0.00069 -0.00096 -0.00165 3.12576 D39 -1.04266 -0.00004 -0.00110 0.00205 0.00095 -1.04170 D40 1.08884 0.00003 -0.00106 0.00193 0.00087 1.08971 D41 -3.13120 0.00001 -0.00125 0.00247 0.00123 -3.12998 D42 3.12824 -0.00005 -0.00063 0.00089 0.00026 3.12850 D43 -1.02345 0.00002 -0.00060 0.00077 0.00018 -1.02327 D44 1.03969 0.00000 -0.00078 0.00131 0.00053 1.04022 D45 1.02357 -0.00005 -0.00097 0.00144 0.00047 1.02404 D46 -3.12811 0.00002 -0.00093 0.00132 0.00039 -3.12772 D47 -1.06497 -0.00001 -0.00111 0.00186 0.00074 -1.06423 D48 -0.02959 -0.00002 -0.00017 0.00229 0.00212 -0.02747 D49 -3.13886 -0.00002 -0.00040 0.00280 0.00240 -3.13646 D50 2.04255 0.00001 -0.00040 0.00285 0.00245 2.04500 D51 -1.06673 0.00001 -0.00063 0.00336 0.00274 -1.06399 D52 -2.13223 0.00006 -0.00029 0.00292 0.00263 -2.12960 D53 1.04168 0.00006 -0.00051 0.00343 0.00292 1.04460 D54 1.00624 -0.00005 0.00056 -0.00122 -0.00066 1.00558 D55 3.10263 -0.00005 0.00052 -0.00116 -0.00064 3.10199 D56 -1.08991 -0.00005 0.00019 -0.00035 -0.00016 -1.09008 D57 -1.13298 0.00005 0.00071 -0.00125 -0.00054 -1.13351 D58 0.96342 0.00005 0.00066 -0.00119 -0.00052 0.96290 D59 3.05406 0.00005 0.00034 -0.00038 -0.00005 3.05401 D60 3.08384 0.00001 0.00084 -0.00165 -0.00081 3.08303 D61 -1.10295 0.00001 0.00079 -0.00159 -0.00080 -1.10375 D62 0.98769 0.00000 0.00047 -0.00079 -0.00032 0.98737 D63 2.37645 0.00001 0.00183 -0.00637 -0.00454 2.37192 D64 -0.78379 0.00008 0.00235 -0.00477 -0.00242 -0.78620 D65 -1.75721 -0.00007 0.00198 -0.00706 -0.00508 -1.76229 D66 1.36573 0.00001 0.00251 -0.00546 -0.00296 1.36278 D67 0.31692 -0.00004 0.00187 -0.00678 -0.00492 0.31200 D68 -2.84332 0.00003 0.00239 -0.00519 -0.00280 -2.84612 D69 -0.01261 -0.00011 -0.00121 -0.00050 -0.00171 -0.01432 D70 3.13904 -0.00008 -0.00083 -0.00016 -0.00098 3.13806 D71 3.10526 -0.00002 0.00000 -0.00080 -0.00080 3.10445 D72 -0.02628 0.00001 0.00038 -0.00046 -0.00008 -0.02636 D73 2.82851 0.00003 0.00027 0.00084 0.00110 2.82962 D74 -0.31097 0.00003 0.00031 0.00078 0.00109 -0.30988 D75 -0.32360 -0.00001 -0.00013 0.00048 0.00035 -0.32326 D76 2.82010 0.00000 -0.00009 0.00043 0.00033 2.82044 D77 3.13249 0.00000 0.00017 -0.00034 -0.00018 3.13231 D78 -0.02796 0.00001 0.00038 -0.00071 -0.00034 -0.02830 D79 -0.01120 0.00000 0.00013 -0.00029 -0.00016 -0.01137 D80 3.11154 0.00001 0.00034 -0.00066 -0.00032 3.11121 D81 -3.13607 0.00000 -0.00016 0.00029 0.00013 -3.13593 D82 -0.00099 0.00000 -0.00023 0.00051 0.00027 -0.00072 D83 0.00760 0.00000 -0.00012 0.00024 0.00012 0.00772 D84 -3.14051 0.00000 -0.00020 0.00046 0.00026 -3.14025 D85 0.00723 0.00000 -0.00002 0.00003 0.00001 0.00724 D86 3.13898 0.00001 0.00004 0.00002 0.00006 3.13904 D87 -3.11576 -0.00001 -0.00023 0.00040 0.00017 -3.11559 D88 0.01599 0.00000 -0.00017 0.00039 0.00022 0.01621 D89 3.13783 0.00001 -0.00012 0.00049 0.00037 3.13820 D90 0.00043 0.00000 -0.00009 0.00028 0.00019 0.00062 D91 0.00606 0.00000 -0.00018 0.00050 0.00032 0.00638 D92 -3.13134 0.00000 -0.00015 0.00029 0.00014 -3.13121 D93 -3.14138 -0.00001 0.00012 -0.00054 -0.00042 3.14139 D94 0.00327 -0.00001 0.00018 -0.00056 -0.00039 0.00289 D95 -0.00398 0.00000 0.00010 -0.00033 -0.00023 -0.00421 D96 3.14067 0.00000 0.00016 -0.00035 -0.00020 3.14048 D97 -0.00009 0.00000 0.00001 0.00007 0.00007 -0.00002 D98 -3.13515 0.00000 0.00008 -0.00015 -0.00006 -3.13521 D99 3.13843 0.00000 -0.00005 0.00009 0.00004 3.13847 D100 0.00338 0.00000 0.00003 -0.00012 -0.00010 0.00328 D101 -3.10957 0.00000 -0.00001 0.00005 0.00004 -3.10952 D102 0.02707 0.00001 0.00029 -0.00052 -0.00023 0.02683 D103 0.00144 0.00001 0.00021 -0.00043 -0.00023 0.00121 D104 3.13807 0.00001 0.00050 -0.00101 -0.00051 3.13756 D105 -0.02322 0.00004 0.00018 0.00060 0.00078 -0.02245 D106 3.10881 -0.00001 0.00010 -0.00040 -0.00031 3.10850 D107 -3.13346 0.00004 -0.00004 0.00109 0.00106 -3.13240 D108 -0.00143 -0.00001 -0.00012 0.00009 -0.00003 -0.00146 D109 3.13931 0.00000 -0.00012 0.00021 0.00010 3.13940 D110 -0.00045 0.00000 -0.00019 0.00055 0.00036 -0.00009 D111 0.00271 -0.00001 -0.00042 0.00079 0.00038 0.00309 D112 -3.13705 0.00000 -0.00049 0.00113 0.00064 -3.13640 D113 -3.14039 0.00000 0.00000 0.00005 0.00005 -3.14034 D114 0.00060 0.00000 0.00002 -0.00002 0.00000 0.00061 D115 -0.00064 -0.00001 0.00008 -0.00029 -0.00022 -0.00086 D116 3.14035 -0.00001 0.00010 -0.00036 -0.00026 3.14009 D117 0.00068 0.00000 0.00001 -0.00006 -0.00004 0.00063 D118 3.14130 -0.00001 -0.00007 -0.00007 -0.00014 3.14116 D119 -3.14031 0.00000 -0.00001 0.00001 0.00000 -3.14031 D120 0.00031 -0.00001 -0.00009 0.00000 -0.00009 0.00021 D121 3.13257 -0.00004 -0.00007 -0.00083 -0.00090 3.13167 D122 0.00037 0.00001 0.00001 0.00015 0.00017 0.00054 D123 -0.00807 -0.00003 0.00001 -0.00082 -0.00081 -0.00888 D124 -3.14027 0.00002 0.00009 0.00017 0.00026 -3.14001 Item Value Threshold Converged? Maximum Force 0.000578 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.021761 0.000006 NO RMS Displacement 0.003008 0.000004 NO Predicted change in Energy=-6.079940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993193 7.923089 6.675294 2 9 0 -2.006337 10.816423 2.838008 3 9 0 2.407638 9.468733 -0.003420 4 8 0 1.073305 8.394212 4.469087 5 7 0 1.117507 11.168963 5.084677 6 7 0 2.150441 10.907223 5.917528 7 7 0 2.702524 12.546876 4.462279 8 7 0 -0.510645 7.358132 6.486245 9 7 0 3.784261 4.286350 11.988796 10 6 0 3.072054 11.757863 5.505671 11 6 0 1.467070 12.142079 4.225713 12 6 0 -0.104806 10.396224 5.144662 13 6 0 -0.064443 9.169412 4.192645 14 6 0 -1.364486 8.319523 4.371946 15 6 0 -1.373044 7.104301 3.433310 16 6 0 -1.498587 7.858327 5.799840 17 6 0 -2.209472 7.231887 8.039101 18 6 0 -0.890598 7.005607 7.764807 19 6 0 2.998426 4.744954 11.269621 20 6 0 0.110157 6.428421 8.681220 21 6 0 -0.107643 6.399156 10.063959 22 6 0 0.833576 5.844877 10.916476 23 6 0 2.018054 5.316636 10.390436 24 6 0 2.251419 5.348441 9.011355 25 6 0 1.300855 5.901545 8.167637 26 6 0 0.061420 9.653162 2.750613 27 6 0 1.185805 9.325291 1.995180 28 6 0 1.310301 9.799948 0.699677 29 6 0 0.350488 10.602162 0.105411 30 6 0 -0.776791 10.935720 0.847928 31 6 0 -0.899804 10.460430 2.142214 32 1 0 4.042267 11.815693 5.978521 33 1 0 0.799908 12.519800 3.464300 34 1 0 0.907703 7.950335 5.320234 35 1 0 -2.219146 8.957352 4.135888 36 1 0 -2.758160 7.016729 8.943839 37 1 0 -1.010599 6.827338 10.485138 38 1 0 0.659432 5.827737 11.986140 39 1 0 3.170179 4.939508 8.606780 40 1 0 1.475540 5.922550 7.098421 41 1 0 1.958936 8.704606 2.427477 42 1 0 0.482556 10.955989 -0.909751 43 1 0 -1.559807 11.560313 0.434947 44 1 0 -0.945772 11.045578 4.899049 45 1 0 -0.210875 10.061633 6.177023 46 1 0 -0.492591 6.483935 3.613481 47 1 0 -2.268508 6.501442 3.600894 48 1 0 -1.365875 7.426500 2.389662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906122 0.000000 3 F 8.727154 5.419700 0.000000 4 O 4.650346 4.244021 4.789400 0.000000 5 N 5.473903 3.863962 5.517604 2.842560 0.000000 6 N 5.994685 5.174021 6.098608 3.094096 1.352443 7 N 7.662770 5.273148 5.431794 4.460832 2.190503 8 N 2.553030 5.244664 7.422045 2.766096 4.374666 9 N 9.348426 12.645545 13.136416 8.987205 10.106869 10 C 7.270539 5.813156 6.002637 4.047673 2.084297 11 C 6.610165 3.968330 5.090875 3.776346 1.344236 12 C 4.099027 3.018781 5.803047 2.419173 1.447332 13 C 4.036638 2.884204 4.879317 1.404217 2.488158 14 C 2.848730 2.999907 5.890112 2.440868 3.845462 15 C 3.715610 3.812517 5.629849 2.953189 5.044931 16 C 1.733339 4.216703 7.178427 2.944945 4.279686 17 C 1.718123 6.319931 9.539566 4.987246 5.941210 18 C 2.539630 6.327759 8.791512 4.080062 5.343137 19 C 8.191940 11.532670 12.237016 7.954272 9.113686 20 C 3.986044 7.607708 9.483927 4.747004 6.035114 21 C 4.704447 8.679381 10.821324 6.056194 7.003234 22 C 6.078713 9.901667 11.612671 6.937248 7.901670 23 C 6.760804 10.172637 11.199282 6.739911 7.950584 24 C 6.292213 9.281030 9.912990 5.594361 7.112175 25 C 4.975196 7.968594 8.984206 4.465920 6.106058 26 C 5.265638 2.374117 3.622630 2.358393 2.976714 27 C 6.429126 3.622651 2.346882 2.645709 3.598442 28 C 7.599386 4.075017 1.344692 4.029976 4.597782 29 C 7.843533 3.614916 2.351249 4.943599 5.069780 30 C 6.924347 2.342314 3.607967 4.795300 4.646806 31 C 5.600821 1.354723 4.065264 3.684664 3.637258 32 H 8.070661 6.888176 6.630524 4.774899 3.125930 33 H 6.769628 3.341967 4.890694 4.254976 2.133366 34 H 4.129639 4.782000 5.735558 0.974116 3.234049 35 H 2.849112 2.277262 6.229165 3.356840 4.113961 36 H 2.454185 7.230773 10.618438 6.049875 6.866947 37 H 4.432410 8.682332 11.343331 6.556724 7.248691 38 H 6.777703 10.755540 12.651586 7.953878 8.738920 39 H 7.114741 9.726930 9.758631 5.783802 7.444782 40 H 4.914343 7.363733 7.992518 3.631019 5.631003 41 H 6.571020 4.511285 2.587370 2.246966 3.720453 42 H 8.877626 4.501085 2.596018 5.986951 6.031724 43 H 7.363826 2.554890 4.506383 5.764699 5.379699 44 H 4.134842 2.329206 6.145405 3.360250 2.075284 45 H 3.544425 3.865542 6.738398 2.710435 2.045482 46 H 4.207004 4.654378 5.513829 2.614048 5.167816 47 H 3.463840 4.389736 6.607740 3.937518 5.954197 48 H 4.611009 3.478905 4.912937 3.348144 5.237969 6 7 8 9 10 6 N 0.000000 7 N 2.260753 0.000000 8 N 4.472234 6.429927 0.000000 9 N 9.130478 11.227418 7.626280 0.000000 10 C 1.320069 1.359324 5.758029 9.917745 0.000000 11 C 2.203203 1.321428 5.648674 11.284827 2.088514 12 C 2.438151 3.601673 3.345827 9.964817 3.475173 13 C 3.301655 4.374480 2.956422 9.971800 4.273375 14 C 4.630306 5.866791 2.474587 10.039547 5.726290 15 C 5.748783 6.876820 3.182542 10.379547 6.760859 16 C 4.756577 6.435906 1.302834 8.886545 6.015287 17 C 6.084243 8.072823 2.305063 7.758938 7.402516 18 C 5.280433 7.383961 1.379623 6.862270 6.587127 19 C 8.205946 10.358448 6.482513 1.159771 9.077964 20 C 5.644504 7.871170 2.463264 5.387725 6.874583 21 C 6.527979 8.778970 3.725867 4.828651 7.720375 22 C 7.235397 9.490333 4.870710 3.505057 8.321718 23 C 7.160943 9.374855 5.079836 2.595329 8.152377 24 C 6.362549 8.527312 4.247827 3.513232 7.351459 25 C 5.553522 7.736587 2.868843 4.835020 6.672306 26 C 3.995751 4.275372 4.421466 11.313984 4.591734 27 C 4.337954 4.331931 5.188190 11.489789 4.668928 28 C 5.399801 4.862208 6.539318 12.804860 5.480400 29 C 6.092093 5.319425 7.209738 13.888669 6.156734 30 C 5.854087 5.269249 6.682857 13.752682 6.097876 31 C 4.874075 4.765786 5.352224 12.530559 5.363938 32 H 2.099533 2.151402 6.391920 9.637478 1.080853 33 H 3.231512 2.148637 6.123114 12.221420 3.148077 34 H 3.262568 5.008558 1.929248 8.134439 4.383614 35 H 5.105833 6.100331 3.316724 10.932856 6.141332 36 H 6.956211 8.971398 3.347783 7.715569 8.263821 37 H 6.892076 9.098089 4.064830 5.631012 8.110069 38 H 8.053096 10.292208 5.827524 3.484314 9.109535 39 H 6.624618 8.675692 4.888238 3.498821 7.491092 40 H 5.166911 7.234392 2.525982 5.650055 6.255924 41 H 4.131422 4.410939 4.938159 10.689790 4.476236 42 H 7.028226 6.026432 8.284430 14.891537 6.964636 43 H 6.652155 5.946443 7.441591 14.661550 6.870619 44 H 3.262358 3.969223 4.038042 10.877725 4.125321 45 H 2.521542 4.195792 2.737591 9.115466 3.755733 46 H 5.644443 6.905684 3.002885 9.657471 6.640888 47 H 6.656186 7.874034 3.485577 10.578259 7.731736 48 H 6.076656 6.860456 4.185460 11.337011 6.940132 11 12 13 14 15 11 C 0.000000 12 C 2.522552 0.000000 13 C 3.344155 1.553394 0.000000 14 C 4.759309 2.548838 1.563512 0.000000 15 C 5.837239 3.920958 2.560021 1.535537 0.000000 16 C 5.442750 2.968637 2.521664 1.506508 2.486922 17 C 7.222802 4.777073 4.811484 3.917267 4.682863 18 C 6.668368 4.356480 4.257338 3.669122 4.359399 19 C 10.328560 8.892808 8.890478 8.910133 9.278149 20 C 7.371475 5.319484 5.262207 4.931600 5.495203 21 C 8.339425 6.338458 6.492189 6.137302 6.787045 22 C 9.209907 7.410072 7.554395 7.333910 7.902727 23 C 9.213798 7.604400 7.589024 7.528688 7.943355 24 C 8.346921 6.781093 6.571378 6.589857 6.879998 25 C 7.383134 5.596106 5.323867 5.230482 5.568682 26 C 3.216594 2.512218 1.526208 2.537818 3.003407 27 C 3.603981 3.568166 2.533035 3.628300 3.680858 28 C 4.235927 4.702761 3.806353 4.778253 4.683973 29 C 4.538169 5.063966 4.350910 5.133702 5.126452 30 C 4.230797 4.382298 3.848949 4.428156 4.660417 31 C 3.573653 3.106580 2.562971 3.125878 3.626911 32 H 3.132172 4.461886 5.201656 6.636058 7.615833 33 H 1.080522 2.855118 3.535914 4.811522 5.835264 34 H 4.368247 2.652993 1.924233 2.489657 3.078646 35 H 4.872242 2.749257 2.165856 1.092242 2.154832 36 H 8.147545 5.735418 5.870605 4.953969 5.682618 37 H 8.577046 6.486763 6.780560 6.302617 7.066566 38 H 10.037302 8.262019 8.510544 8.263244 8.883214 39 H 8.600660 7.244828 6.916607 7.065515 7.217478 40 H 6.850917 5.131123 4.621384 4.609218 4.789990 41 H 3.910474 3.808372 2.725055 3.869674 3.830766 42 H 5.361816 6.108539 5.433738 6.185373 6.094336 43 H 4.885729 5.064933 4.698171 5.103021 5.374114 44 H 2.734503 1.090509 2.189919 2.807941 4.226655 45 H 3.309285 1.090400 2.180656 2.761172 4.198144 46 H 6.019111 4.219112 2.780383 2.169068 1.092024 47 H 6.794242 4.715311 3.510860 2.171911 1.092419 48 H 5.799426 4.242591 2.825281 2.174152 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431476 0.000000 18 C 2.226629 1.365969 0.000000 19 C 7.735291 6.613872 5.702524 0.000000 20 C 3.596531 2.537430 1.474607 4.228000 0.000000 21 C 4.716632 3.034992 2.503378 3.719902 1.400093 22 C 5.972682 4.411714 3.775326 2.453797 2.420791 23 C 6.316687 5.202782 4.266943 1.435589 2.792411 24 C 5.538583 4.938846 3.764618 2.453973 2.420816 25 C 4.156000 3.756159 2.486703 3.720451 1.399689 26 C 3.866890 6.244007 5.749611 10.261092 6.750809 27 C 4.881944 7.241493 6.555987 10.501444 7.365595 28 C 6.137704 8.535273 7.910016 11.837502 8.747146 29 C 6.585911 8.991973 8.552301 12.882471 9.540564 30 C 5.874756 8.214860 7.956252 12.696044 9.080907 31 C 4.528544 6.849233 6.599200 11.453053 7.748271 32 H 6.811294 8.021316 7.117647 8.892733 7.196441 33 H 5.697996 7.612305 7.194338 11.234089 8.049652 34 H 2.455345 4.198236 3.178417 7.073952 3.774722 35 H 2.120330 4.267599 4.329365 9.790685 5.699227 36 H 3.489920 1.079769 2.208626 6.611241 2.939782 37 H 4.822146 2.753916 2.728806 4.585196 2.160868 38 H 6.859348 5.077535 4.648616 2.675203 3.403678 39 H 6.180274 5.875194 4.633312 2.675458 3.403841 40 H 3.778753 4.022258 2.686203 4.593999 2.150681 41 H 4.903415 7.143867 6.284387 9.743864 6.907119 42 H 7.651082 10.059717 9.630111 13.901211 10.612459 43 H 6.518476 8.773853 8.655636 13.587376 9.855258 44 H 3.357915 5.099127 4.953481 9.789727 6.061182 45 H 2.579734 3.933089 3.510325 8.031267 4.424284 46 H 2.771489 4.805541 4.202863 8.592307 5.103759 47 H 2.696160 4.498302 4.414860 9.467588 5.610088 48 H 3.439971 5.715390 5.412505 10.251414 6.539000 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407701 1.399552 0.000000 24 C 2.788754 2.426152 1.399047 0.000000 25 C 2.414026 2.788849 2.407764 1.386130 0.000000 26 C 8.006382 9.043261 9.000042 7.907187 6.704847 27 C 8.679888 9.582633 9.340357 8.134960 7.059355 28 C 10.063087 10.965985 10.701019 9.475527 8.424254 29 C 10.818864 11.821348 11.683291 10.513371 9.380751 30 C 10.293852 11.396737 11.421239 10.345495 9.123468 31 C 8.937310 10.064572 10.149171 9.124020 7.869692 32 H 7.953076 8.386283 8.111731 7.364141 6.876388 33 H 9.046625 10.004532 10.066817 9.181781 8.134717 34 H 5.093134 5.979663 5.820326 4.711667 3.529846 35 H 6.792999 8.061203 8.386182 7.535275 6.163065 36 H 2.943010 4.262053 5.272113 5.280494 4.280389 37 H 1.084463 2.133603 3.385843 3.872975 3.401577 38 H 2.147022 1.083883 2.157163 3.407858 3.872704 39 H 3.872733 3.407947 2.156628 1.083987 2.147727 40 H 3.395297 3.872428 3.390991 2.142640 1.083596 41 H 8.240248 9.028155 8.653932 7.395731 6.421811 42 H 11.896864 12.888225 12.722197 11.532642 10.421900 43 H 11.021080 12.176081 12.283988 11.254669 9.999977 44 H 6.997713 8.150018 8.471149 7.719486 6.495543 45 H 5.341597 6.429177 6.725769 6.025820 4.853267 46 H 6.462510 7.449889 7.320726 6.160842 4.929093 47 H 6.815498 7.973189 8.116419 7.143686 5.827124 48 H 7.844324 8.946824 8.939512 7.826235 6.543847 26 27 28 29 30 26 C 0.000000 27 C 1.393707 0.000000 28 C 2.405741 1.385326 0.000000 29 C 2.825112 2.428865 1.384898 0.000000 30 C 2.442900 2.785938 2.380737 1.390449 0.000000 31 C 1.394913 2.379059 2.720609 2.394135 1.384272 32 H 5.562649 5.498044 6.276389 7.042394 7.093705 33 H 3.045050 3.537248 3.911680 3.893771 3.441031 34 H 3.196680 3.608854 4.993265 5.876823 5.634852 35 H 2.757556 4.038774 4.997450 5.055013 4.099390 36 H 7.297729 8.316740 9.605461 10.031791 9.210216 37 H 8.304058 9.118297 10.487051 11.128369 10.478992 38 H 10.014312 10.598549 11.982752 12.807900 12.337503 39 H 8.134961 8.178391 9.466007 10.596677 10.570378 40 H 5.900900 6.140493 7.483678 8.489210 8.323071 41 H 2.145866 1.081602 2.146111 3.402913 3.867434 42 H 3.908066 3.404756 2.147523 1.083139 2.162360 43 H 3.409973 3.868855 3.377350 2.162377 1.083414 44 H 2.751188 3.991925 4.927087 4.985566 4.056132 45 H 3.461398 4.469980 5.690674 6.121419 5.429875 46 H 3.330987 3.675488 4.768293 5.475138 5.248566 47 H 4.010596 4.741805 5.666134 5.991114 5.428338 48 H 2.669360 3.205010 3.956163 4.271831 3.877961 31 32 33 34 35 31 C 0.000000 32 H 6.401410 0.000000 33 H 2.979587 4.162927 0.000000 34 H 4.434802 5.019943 4.933165 0.000000 35 H 2.823941 7.125356 4.717706 3.491982 0.000000 36 H 7.846953 8.835665 8.542188 5.238386 5.212768 37 H 9.100331 8.409800 9.218146 5.622921 6.805184 38 H 10.990721 9.131850 10.836291 7.000098 8.927887 39 H 9.425282 7.412840 9.461718 4.998526 8.073213 40 H 7.127313 6.524676 7.562210 2.756138 5.624707 41 H 3.366999 5.160334 4.119958 3.168920 4.520941 42 H 3.386885 7.801213 4.656023 6.930182 6.062360 43 H 2.135441 7.885409 3.958012 6.556415 4.572428 44 H 2.818626 5.161286 2.698006 3.632257 2.562144 45 H 4.112584 4.604926 3.797780 2.538284 3.069010 46 H 4.259456 7.388233 6.174503 2.650312 3.061323 47 H 4.435615 8.586050 6.756809 3.891495 2.513991 48 H 3.079478 7.835363 5.638011 3.745905 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.337829 0.000000 38 H 4.727498 2.457888 0.000000 39 H 6.290759 4.956918 4.302659 0.000000 40 H 4.746263 4.297602 4.956292 2.472513 0.000000 41 H 8.219665 8.790231 10.066435 7.336678 5.458133 42 H 11.095641 12.211420 13.879275 11.575220 9.510644 43 H 9.720157 11.122456 13.085011 11.531985 9.241189 44 H 5.989716 7.000153 8.945916 8.244538 6.078272 45 H 4.838944 5.446107 7.240798 6.600864 4.563439 46 H 5.816304 6.899705 8.476979 6.382332 4.041472 47 H 5.390022 7.005809 8.907248 7.554988 5.156133 48 H 6.712943 8.125389 9.937319 8.087859 5.701571 41 42 43 44 45 41 H 0.000000 42 H 4.287834 0.000000 43 H 4.950434 2.518862 0.000000 44 H 4.475058 5.982500 4.535438 0.000000 45 H 4.539680 7.176566 6.085812 1.772411 0.000000 46 H 3.513967 6.435046 6.083720 4.760950 4.410333 47 H 4.909391 6.910663 6.009796 4.907546 4.852346 48 H 3.562212 5.173019 4.576782 4.423938 4.756265 46 47 48 46 H 0.000000 47 H 1.776049 0.000000 48 H 1.774483 1.771316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320235 0.0729510 0.0655255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4223860217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3799296970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.005580 0.000161 0.001265 Rot= 1.000000 0.000023 -0.000048 0.000129 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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 6.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2734 2591. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2835 1535. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752103 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009532 0.000040417 0.000084982 2 9 0.000073136 -0.000067765 -0.000052942 3 9 0.000160766 -0.000054486 -0.000067281 4 8 0.000224230 -0.000012845 0.000109883 5 7 0.000421760 0.000240867 -0.000031586 6 7 -0.000025667 -0.000186881 0.000104500 7 7 0.000159622 0.000183237 -0.000140165 8 7 0.000255207 0.000052194 -0.000045570 9 7 0.000358860 -0.000221689 -0.000163912 10 6 -0.000259262 -0.000035771 -0.000011609 11 6 -0.000066830 -0.000072239 -0.000022327 12 6 -0.000215071 0.000013735 0.000075862 13 6 -0.000046481 0.000036761 -0.000047837 14 6 -0.000200273 -0.000045530 -0.000063297 15 6 0.000027426 -0.000002619 -0.000044529 16 6 -0.000114231 0.000042012 0.000030183 17 6 -0.000022063 -0.000016178 -0.000048029 18 6 -0.000058068 0.000049938 -0.000050833 19 6 -0.000675394 0.000405927 0.000420773 20 6 -0.000047589 0.000011554 -0.000033267 21 6 -0.000062844 0.000052957 0.000134773 22 6 -0.000044431 -0.000009717 0.000267207 23 6 0.000273074 -0.000150854 -0.000391655 24 6 0.000101578 -0.000040556 -0.000105910 25 6 0.000120689 -0.000032484 -0.000083270 26 6 -0.000036409 0.000064341 0.000052699 27 6 -0.000007326 0.000022864 -0.000025061 28 6 -0.000115269 0.000030080 0.000082591 29 6 -0.000064617 0.000020666 0.000035565 30 6 -0.000023230 0.000032346 -0.000041307 31 6 -0.000043481 -0.000046760 0.000001197 32 1 -0.000017672 -0.000020817 -0.000003104 33 1 0.000000678 0.000012945 0.000055200 34 1 -0.000069904 -0.000129865 0.000039818 35 1 0.000005391 -0.000078905 0.000037190 36 1 -0.000028752 0.000003295 -0.000004631 37 1 0.000040870 -0.000047387 0.000022225 38 1 -0.000054357 0.000018641 -0.000014953 39 1 -0.000015501 0.000001308 -0.000056978 40 1 0.000021791 -0.000020688 0.000015432 41 1 0.000010044 -0.000036522 -0.000030502 42 1 -0.000022494 0.000014484 -0.000014067 43 1 0.000030170 -0.000001026 -0.000013346 44 1 0.000082435 -0.000062879 0.000106643 45 1 -0.000039780 0.000012377 -0.000061874 46 1 -0.000010098 -0.000039604 0.000000389 47 1 0.000032976 0.000057366 -0.000003550 48 1 -0.000023143 0.000013757 -0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675394 RMS 0.000126233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000841760 RMS 0.000082193 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= 2.03D-06 DEPred=-6.08D-06 R=-3.34D-01 Trust test=-3.34D-01 RLast= 2.20D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00460 0.00690 0.00872 Eigenvalues --- 0.01085 0.01107 0.01233 0.01552 0.01610 Eigenvalues --- 0.01695 0.01740 0.01797 0.01950 0.02098 Eigenvalues --- 0.02107 0.02157 0.02163 0.02186 0.02191 Eigenvalues --- 0.02199 0.02208 0.02212 0.02218 0.02221 Eigenvalues --- 0.02240 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02352 0.02414 0.02461 0.02523 Eigenvalues --- 0.02590 0.03019 0.04364 0.04485 0.05055 Eigenvalues --- 0.05410 0.05419 0.05562 0.05614 0.05883 Eigenvalues --- 0.06819 0.07693 0.08266 0.09462 0.12495 Eigenvalues --- 0.15295 0.15908 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16021 0.16067 0.16379 0.17918 Eigenvalues --- 0.18603 0.19321 0.20845 0.21836 0.22058 Eigenvalues --- 0.22299 0.22773 0.23200 0.23442 0.23641 Eigenvalues --- 0.23915 0.24154 0.24511 0.24868 0.24995 Eigenvalues --- 0.24998 0.25043 0.25160 0.25787 0.26081 Eigenvalues --- 0.26777 0.27952 0.28939 0.29400 0.30307 Eigenvalues --- 0.30777 0.32465 0.33053 0.34450 0.34511 Eigenvalues --- 0.34627 0.34645 0.34831 0.34983 0.35219 Eigenvalues --- 0.35377 0.35487 0.35507 0.35558 0.35567 Eigenvalues --- 0.35613 0.35807 0.35895 0.36041 0.36173 Eigenvalues --- 0.37301 0.39743 0.40254 0.41949 0.42597 Eigenvalues --- 0.42966 0.43441 0.43511 0.45853 0.46740 Eigenvalues --- 0.46808 0.46861 0.47015 0.47138 0.47531 Eigenvalues --- 0.47893 0.48211 0.48547 0.50286 0.52151 Eigenvalues --- 0.52211 0.53679 0.54029 0.55828 0.59644 Eigenvalues --- 0.63521 0.64550 1.28237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.30385444D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34977 0.44779 0.16681 0.02481 0.01082 Iteration 1 RMS(Cart)= 0.00302508 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27554 0.00001 -0.00010 -0.00005 -0.00015 3.27538 R2 3.24678 -0.00007 -0.00021 0.00006 -0.00015 3.24663 R3 2.56006 -0.00011 -0.00033 0.00014 -0.00018 2.55987 R4 2.54110 0.00018 0.00064 -0.00028 0.00036 2.54146 R5 2.65359 0.00023 0.00085 -0.00046 0.00039 2.65397 R6 1.84081 0.00011 0.00032 -0.00007 0.00025 1.84107 R7 2.55575 -0.00011 -0.00006 0.00000 -0.00006 2.55568 R8 2.54024 0.00000 -0.00028 0.00014 -0.00014 2.54010 R9 2.73506 0.00024 0.00062 -0.00013 0.00049 2.73555 R10 2.49457 -0.00002 -0.00004 0.00005 0.00001 2.49458 R11 2.56875 0.00011 0.00014 -0.00006 0.00008 2.56883 R12 2.49714 0.00003 0.00028 -0.00008 0.00020 2.49734 R13 2.46200 0.00008 0.00008 0.00007 0.00015 2.46215 R14 2.60711 0.00001 0.00008 -0.00002 0.00005 2.60716 R15 2.19165 0.00023 0.00012 -0.00002 0.00011 2.19175 R16 2.04252 -0.00002 -0.00003 0.00003 0.00000 2.04251 R17 2.04189 -0.00003 -0.00006 0.00000 -0.00006 2.04183 R18 2.93549 0.00011 0.00003 0.00018 0.00021 2.93570 R19 2.06076 -0.00012 -0.00018 0.00001 -0.00017 2.06060 R20 2.06056 -0.00006 -0.00011 -0.00001 -0.00012 2.06044 R21 2.95461 0.00005 0.00003 0.00015 0.00018 2.95479 R22 2.88411 0.00006 -0.00019 0.00021 0.00002 2.88413 R23 2.90174 0.00001 0.00003 0.00000 0.00003 2.90178 R24 2.84689 -0.00007 -0.00008 0.00012 0.00004 2.84693 R25 2.06404 -0.00006 -0.00008 -0.00006 -0.00014 2.06390 R26 2.06363 0.00002 0.00003 0.00000 0.00003 2.06366 R27 2.06437 -0.00006 -0.00002 -0.00007 -0.00009 2.06428 R28 2.06410 0.00001 -0.00006 0.00008 0.00002 2.06412 R29 2.58131 0.00004 0.00001 0.00000 0.00001 2.58132 R30 2.04047 0.00001 0.00000 0.00002 0.00002 2.04049 R31 2.78660 0.00003 0.00008 -0.00004 0.00004 2.78664 R32 2.71287 -0.00013 -0.00011 -0.00007 -0.00018 2.71269 R33 2.64579 0.00017 0.00010 0.00010 0.00021 2.64600 R34 2.64503 0.00017 0.00008 0.00014 0.00023 2.64526 R35 2.61842 -0.00003 0.00013 -0.00015 -0.00003 2.61839 R36 2.04934 -0.00004 -0.00008 0.00001 -0.00007 2.04927 R37 2.64477 0.00014 0.00000 0.00018 0.00018 2.64495 R38 2.04824 -0.00001 -0.00006 0.00005 -0.00002 2.04823 R39 2.64382 0.00013 0.00009 0.00006 0.00015 2.64396 R40 2.61941 -0.00003 0.00010 -0.00014 -0.00004 2.61937 R41 2.04844 0.00001 -0.00006 0.00007 0.00001 2.04844 R42 2.04770 -0.00001 -0.00003 0.00001 -0.00002 2.04768 R43 2.63372 0.00004 0.00007 -0.00003 0.00004 2.63376 R44 2.63600 -0.00001 -0.00003 0.00003 0.00000 2.63600 R45 2.61789 0.00000 -0.00015 0.00013 -0.00002 2.61786 R46 2.04393 0.00002 0.00003 0.00000 0.00003 2.04396 R47 2.61708 0.00005 -0.00003 0.00005 0.00002 2.61710 R48 2.62757 -0.00006 -0.00003 -0.00001 -0.00004 2.62753 R49 2.04684 0.00002 0.00000 0.00001 0.00002 2.04685 R50 2.61589 0.00003 0.00010 -0.00006 0.00004 2.61593 R51 2.04736 -0.00002 -0.00004 0.00001 -0.00003 2.04733 A1 1.56335 -0.00003 -0.00013 0.00016 0.00003 1.56338 A2 1.86066 -0.00001 0.00010 -0.00054 -0.00044 1.86022 A3 1.91239 0.00014 0.00048 -0.00026 0.00022 1.91262 A4 2.11316 -0.00014 -0.00035 0.00034 -0.00001 2.11315 A5 2.25571 0.00000 -0.00018 0.00000 -0.00018 2.25552 A6 1.78890 -0.00017 -0.00071 0.00044 -0.00028 1.78862 A7 1.78623 -0.00018 -0.00067 0.00038 -0.00029 1.78594 A8 1.95792 -0.00013 -0.00016 -0.00001 -0.00018 1.95774 A9 2.00835 0.00019 0.00080 -0.00049 0.00031 2.00866 A10 2.12313 -0.00011 -0.00041 0.00019 -0.00022 2.12291 A11 2.15168 -0.00008 -0.00039 0.00030 -0.00009 2.15159 A12 1.92889 0.00001 0.00010 -0.00007 0.00003 1.92892 A13 2.14454 -0.00001 0.00004 -0.00005 0.00000 2.14454 A14 2.20973 0.00000 -0.00015 0.00012 -0.00003 2.20970 A15 1.95445 -0.00003 0.00010 0.00000 0.00011 1.95456 A16 1.90077 0.00000 -0.00040 0.00038 -0.00002 1.90075 A17 1.86003 0.00003 -0.00004 0.00010 0.00006 1.86009 A18 1.93080 0.00008 0.00070 -0.00023 0.00047 1.93127 A19 1.91817 -0.00004 -0.00032 -0.00002 -0.00035 1.91782 A20 1.89752 -0.00004 -0.00008 -0.00022 -0.00030 1.89722 A21 1.91388 -0.00006 -0.00057 0.00027 -0.00030 1.91358 A22 1.92948 -0.00001 0.00027 -0.00030 -0.00003 1.92945 A23 1.86938 0.00005 0.00014 -0.00001 0.00013 1.86951 A24 1.91496 0.00001 -0.00025 0.00027 0.00002 1.91498 A25 1.90803 0.00006 0.00035 -0.00008 0.00028 1.90831 A26 1.92753 -0.00005 0.00006 -0.00015 -0.00009 1.92744 A27 1.94413 0.00002 0.00053 -0.00051 0.00002 1.94415 A28 1.92742 -0.00022 -0.00011 -0.00023 -0.00035 1.92708 A29 1.88432 0.00010 -0.00005 0.00037 0.00032 1.88464 A30 1.91411 0.00017 -0.00006 0.00035 0.00030 1.91440 A31 1.90252 -0.00007 -0.00011 -0.00009 -0.00020 1.90233 A32 1.89016 0.00001 -0.00022 0.00013 -0.00009 1.89007 A33 1.92222 0.00006 0.00059 -0.00031 0.00028 1.92250 A34 1.92574 -0.00004 -0.00036 0.00011 -0.00025 1.92549 A35 1.92899 -0.00002 -0.00006 0.00005 -0.00001 1.92897 A36 1.89872 -0.00001 -0.00015 0.00009 -0.00006 1.89866 A37 1.89645 0.00000 0.00022 -0.00007 0.00015 1.89660 A38 1.89098 0.00001 -0.00024 0.00013 -0.00011 1.89087 A39 1.98461 0.00009 0.00019 -0.00011 0.00009 1.98470 A40 2.14603 0.00007 -0.00035 0.00061 0.00027 2.14630 A41 2.15244 -0.00016 0.00013 -0.00047 -0.00034 2.15210 A42 1.92588 0.00002 0.00022 -0.00023 -0.00001 1.92587 A43 2.11003 -0.00004 -0.00024 0.00008 -0.00015 2.10987 A44 2.24705 0.00002 0.00002 0.00016 0.00019 2.24724 A45 1.99289 0.00005 -0.00011 0.00017 0.00006 1.99296 A46 2.08180 -0.00003 0.00012 -0.00015 -0.00004 2.08176 A47 2.20844 -0.00002 -0.00001 -0.00002 -0.00003 2.20842 A48 2.11340 -0.00002 -0.00008 0.00000 -0.00008 2.11332 A49 2.09051 -0.00003 0.00005 -0.00011 -0.00006 2.09046 A50 2.07927 0.00005 0.00002 0.00011 0.00013 2.07940 A51 2.10637 -0.00001 0.00000 -0.00006 -0.00006 2.10630 A52 2.09999 0.00005 0.00011 0.00010 0.00021 2.10019 A53 2.07668 -0.00004 -0.00010 -0.00004 -0.00014 2.07654 A54 2.08820 -0.00008 -0.00016 -0.00004 -0.00019 2.08801 A55 2.09946 -0.00002 -0.00016 -0.00002 -0.00018 2.09928 A56 2.09548 0.00010 0.00032 0.00006 0.00037 2.09585 A57 2.09218 -0.00023 -0.00020 -0.00007 -0.00027 2.09190 A58 2.09304 0.00009 -0.00010 0.00000 -0.00010 2.09294 A59 2.09796 0.00014 0.00030 0.00007 0.00037 2.09834 A60 2.08827 -0.00008 -0.00025 -0.00002 -0.00026 2.08800 A61 2.09521 0.00010 0.00033 0.00003 0.00036 2.09557 A62 2.09971 -0.00002 -0.00008 -0.00002 -0.00010 2.09961 A63 2.10625 -0.00001 0.00009 -0.00007 0.00002 2.10627 A64 2.08507 0.00004 0.00011 0.00008 0.00019 2.08526 A65 2.09185 -0.00002 -0.00020 -0.00001 -0.00021 2.09164 A66 2.09914 0.00005 0.00001 0.00007 0.00008 2.09922 A67 2.13970 0.00000 0.00007 -0.00004 0.00003 2.13972 A68 2.04392 -0.00005 -0.00007 -0.00002 -0.00009 2.04383 A69 2.09299 0.00001 -0.00004 0.00004 0.00000 2.09299 A70 2.08867 0.00002 0.00029 -0.00016 0.00013 2.08880 A71 2.10151 -0.00004 -0.00024 0.00012 -0.00012 2.10139 A72 2.06907 -0.00004 -0.00026 0.00010 -0.00016 2.06891 A73 2.07588 0.00004 0.00006 0.00002 0.00008 2.07596 A74 2.13823 0.00000 0.00020 -0.00012 0.00008 2.13831 A75 2.06201 0.00000 -0.00015 0.00009 -0.00006 2.06195 A76 2.10238 0.00002 0.00034 -0.00015 0.00019 2.10256 A77 2.11880 -0.00003 -0.00019 0.00006 -0.00013 2.11867 A78 2.08171 -0.00002 0.00003 -0.00005 -0.00002 2.08169 A79 2.11844 -0.00002 -0.00021 0.00009 -0.00012 2.11832 A80 2.08303 0.00004 0.00018 -0.00004 0.00014 2.08317 A81 2.08393 -0.00005 -0.00007 -0.00004 -0.00011 2.08382 A82 2.05170 -0.00001 0.00003 -0.00002 0.00001 2.05171 A83 2.14751 0.00005 0.00004 0.00006 0.00009 2.14760 A84 3.13187 0.00084 0.00871 0.00186 0.01057 3.14244 A85 3.14056 0.00009 0.00160 -0.00125 0.00035 3.14092 D1 0.00096 -0.00004 0.00014 -0.00196 -0.00181 -0.00085 D2 3.12747 -0.00001 -0.00105 0.00025 -0.00080 3.12667 D3 0.00750 0.00004 -0.00027 0.00204 0.00177 0.00927 D4 -3.11335 0.00001 -0.00044 0.00104 0.00060 -3.11275 D5 1.25975 0.00003 0.00236 0.00134 0.00371 1.26346 D6 -0.85387 0.00006 0.00287 0.00103 0.00390 -0.84997 D7 -2.95475 0.00010 0.00256 0.00139 0.00395 -2.95081 D8 0.00498 0.00002 0.00023 0.00001 0.00024 0.00522 D9 3.08579 0.00002 -0.00061 0.00128 0.00067 3.08646 D10 -0.00609 -0.00001 -0.00019 0.00006 -0.00013 -0.00622 D11 -3.14107 0.00002 0.00096 -0.00033 0.00063 -3.14045 D12 -3.08046 -0.00001 0.00075 -0.00136 -0.00061 -3.08108 D13 0.06774 0.00002 0.00190 -0.00175 0.00015 0.06789 D14 -1.58529 0.00006 0.00077 0.00113 0.00190 -1.58339 D15 2.55689 -0.00002 0.00009 0.00116 0.00125 2.55814 D16 0.51274 0.00001 0.00041 0.00117 0.00158 0.51433 D17 1.48234 0.00006 -0.00024 0.00268 0.00244 1.48478 D18 -0.65867 -0.00001 -0.00092 0.00271 0.00179 -0.65688 D19 -2.70281 0.00002 -0.00060 0.00272 0.00212 -2.70069 D20 -0.00244 -0.00002 -0.00022 -0.00007 -0.00029 -0.00272 D21 3.13177 0.00000 0.00010 -0.00004 0.00006 3.13183 D22 -0.00104 0.00001 0.00011 0.00010 0.00021 -0.00083 D23 -3.13511 -0.00001 -0.00021 0.00007 -0.00014 -3.13525 D24 0.00423 0.00000 0.00005 -0.00009 -0.00004 0.00419 D25 3.13891 -0.00003 -0.00115 0.00031 -0.00084 3.13807 D26 -0.00917 0.00004 0.00003 0.00129 0.00132 -0.00785 D27 -3.13562 0.00000 0.00124 -0.00093 0.00030 -3.13531 D28 0.01535 -0.00001 -0.00025 0.00035 0.00009 0.01544 D29 -3.13618 -0.00001 -0.00004 -0.00025 -0.00029 -3.13647 D30 0.95096 0.00003 0.00068 -0.00133 -0.00065 0.95031 D31 3.07332 -0.00002 0.00049 -0.00136 -0.00087 3.07245 D32 -1.09363 -0.00003 0.00063 -0.00142 -0.00079 -1.09443 D33 3.07482 0.00005 0.00074 -0.00101 -0.00027 3.07455 D34 -1.08601 0.00001 0.00055 -0.00104 -0.00049 -1.08650 D35 1.03023 -0.00001 0.00068 -0.00110 -0.00042 1.02981 D36 -1.11283 0.00003 0.00088 -0.00144 -0.00057 -1.11340 D37 1.00953 -0.00002 0.00069 -0.00147 -0.00079 1.00874 D38 3.12576 -0.00003 0.00083 -0.00154 -0.00071 3.12505 D39 -1.04170 -0.00006 -0.00187 0.00071 -0.00117 -1.04287 D40 1.08971 0.00001 -0.00166 0.00064 -0.00102 1.08869 D41 -3.12998 -0.00005 -0.00203 0.00089 -0.00114 -3.13112 D42 3.12850 0.00001 -0.00118 0.00039 -0.00078 3.12771 D43 -1.02327 0.00009 -0.00097 0.00033 -0.00064 -1.02391 D44 1.04022 0.00003 -0.00133 0.00057 -0.00076 1.03947 D45 1.02404 -0.00004 -0.00149 0.00041 -0.00108 1.02296 D46 -3.12772 0.00003 -0.00128 0.00035 -0.00093 -3.12866 D47 -1.06423 -0.00002 -0.00164 0.00059 -0.00105 -1.06528 D48 -0.02747 -0.00002 -0.00103 -0.00052 -0.00155 -0.02902 D49 -3.13646 -0.00005 -0.00136 -0.00099 -0.00235 -3.13881 D50 2.04500 -0.00003 -0.00143 -0.00025 -0.00168 2.04331 D51 -1.06399 -0.00006 -0.00176 -0.00072 -0.00248 -1.06648 D52 -2.12960 -0.00001 -0.00148 -0.00006 -0.00154 -2.13113 D53 1.04460 -0.00004 -0.00181 -0.00053 -0.00234 1.04226 D54 1.00558 -0.00007 0.00106 -0.00029 0.00076 1.00634 D55 3.10199 -0.00007 0.00101 -0.00031 0.00071 3.10270 D56 -1.09008 -0.00010 0.00044 -0.00004 0.00040 -1.08967 D57 -1.13351 0.00009 0.00088 0.00010 0.00099 -1.13253 D58 0.96290 0.00009 0.00084 0.00009 0.00093 0.96383 D59 3.05401 0.00006 0.00027 0.00035 0.00063 3.05464 D60 3.08303 0.00002 0.00125 -0.00021 0.00104 3.08407 D61 -1.10375 0.00002 0.00121 -0.00022 0.00099 -1.10276 D62 0.98737 -0.00001 0.00064 0.00005 0.00068 0.98805 D63 2.37192 0.00000 0.00427 -0.00378 0.00049 2.37240 D64 -0.78620 0.00004 0.00295 -0.00136 0.00160 -0.78461 D65 -1.76229 -0.00001 0.00482 -0.00434 0.00048 -1.76181 D66 1.36278 0.00003 0.00351 -0.00192 0.00159 1.36437 D67 0.31200 0.00000 0.00453 -0.00417 0.00036 0.31236 D68 -2.84612 0.00004 0.00321 -0.00175 0.00147 -2.84465 D69 -0.01432 -0.00003 0.00035 -0.00180 -0.00145 -0.01576 D70 3.13806 -0.00002 0.00012 -0.00115 -0.00103 3.13703 D71 3.10445 0.00000 0.00054 -0.00070 -0.00016 3.10429 D72 -0.02636 0.00000 0.00031 -0.00005 0.00026 -0.02610 D73 2.82962 0.00001 -0.00056 0.00134 0.00077 2.83039 D74 -0.30988 0.00001 -0.00052 0.00138 0.00086 -0.30902 D75 -0.32326 0.00001 -0.00032 0.00066 0.00034 -0.32292 D76 2.82044 0.00001 -0.00028 0.00070 0.00042 2.82086 D77 3.13231 0.00000 0.00025 -0.00008 0.00017 3.13248 D78 -0.02830 0.00001 0.00053 -0.00005 0.00048 -0.02782 D79 -0.01137 0.00000 0.00021 -0.00012 0.00008 -0.01128 D80 3.11121 0.00001 0.00049 -0.00009 0.00039 3.11160 D81 -3.13593 0.00000 -0.00022 0.00003 -0.00020 -3.13613 D82 -0.00072 -0.00001 -0.00039 0.00010 -0.00029 -0.00100 D83 0.00772 0.00000 -0.00018 0.00007 -0.00011 0.00761 D84 -3.14025 0.00000 -0.00034 0.00014 -0.00020 -3.14045 D85 0.00724 0.00000 -0.00002 0.00006 0.00004 0.00729 D86 3.13904 0.00001 0.00000 0.00012 0.00012 3.13916 D87 -3.11559 -0.00001 -0.00029 0.00003 -0.00026 -3.11585 D88 0.01621 -0.00001 -0.00028 0.00009 -0.00018 0.01603 D89 3.13820 -0.00001 -0.00034 0.00020 -0.00014 3.13806 D90 0.00062 -0.00001 -0.00020 0.00006 -0.00014 0.00047 D91 0.00638 -0.00001 -0.00035 0.00013 -0.00022 0.00617 D92 -3.13121 -0.00001 -0.00022 0.00000 -0.00022 -3.13143 D93 3.14139 0.00001 0.00037 -0.00025 0.00011 3.14151 D94 0.00289 0.00001 0.00040 -0.00020 0.00019 0.00308 D95 -0.00421 0.00000 0.00023 -0.00012 0.00012 -0.00409 D96 3.14048 0.00001 0.00026 -0.00007 0.00020 3.14067 D97 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 D98 -3.13521 0.00000 0.00012 -0.00002 0.00010 -3.13511 D99 3.13847 0.00000 -0.00007 0.00000 -0.00007 3.13841 D100 0.00328 0.00000 0.00009 -0.00007 0.00002 0.00330 D101 -3.10952 0.00000 -0.00003 -0.00018 -0.00021 -3.10974 D102 0.02683 0.00000 0.00041 -0.00034 0.00007 0.02690 D103 0.00121 0.00002 0.00028 0.00027 0.00055 0.00176 D104 3.13756 0.00003 0.00073 0.00011 0.00083 3.13840 D105 -0.02245 -0.00001 -0.00027 0.00072 0.00045 -0.02200 D106 3.10850 0.00001 0.00025 0.00000 0.00025 3.10875 D107 -3.13240 -0.00004 -0.00059 0.00026 -0.00034 -3.13274 D108 -0.00146 -0.00002 -0.00007 -0.00046 -0.00053 -0.00199 D109 3.13940 -0.00001 -0.00015 -0.00010 -0.00025 3.13915 D110 -0.00009 -0.00001 -0.00035 0.00010 -0.00025 -0.00034 D111 0.00309 -0.00001 -0.00060 0.00006 -0.00054 0.00255 D112 -3.13640 -0.00002 -0.00080 0.00026 -0.00054 -3.13694 D113 -3.14034 -0.00001 -0.00001 -0.00009 -0.00010 -3.14045 D114 0.00061 0.00000 0.00002 0.00006 0.00008 0.00069 D115 -0.00086 -0.00001 0.00019 -0.00030 -0.00011 -0.00096 D116 3.14009 0.00000 0.00023 -0.00015 0.00008 3.14017 D117 0.00063 0.00001 0.00003 0.00011 0.00014 0.00077 D118 3.14116 0.00001 0.00001 0.00009 0.00010 3.14125 D119 -3.14031 0.00000 -0.00001 -0.00004 -0.00005 -3.14036 D120 0.00021 0.00000 -0.00003 -0.00006 -0.00009 0.00012 D121 3.13167 0.00002 0.00043 -0.00043 0.00000 3.13167 D122 0.00054 0.00001 -0.00008 0.00027 0.00019 0.00073 D123 -0.00888 0.00002 0.00045 -0.00041 0.00004 -0.00884 D124 -3.14001 0.00000 -0.00006 0.00029 0.00023 -3.13978 Item Value Threshold Converged? Maximum Force 0.000842 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.020059 0.000006 NO RMS Displacement 0.003026 0.000004 NO Predicted change in Energy=-6.456144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994218 7.923862 6.675887 2 9 0 -2.007777 10.812980 2.835266 3 9 0 2.410539 9.468640 -0.000982 4 8 0 1.071988 8.393624 4.470546 5 7 0 1.118375 11.168115 5.086219 6 7 0 2.150892 10.903844 5.918733 7 7 0 2.704552 12.545944 4.466431 8 7 0 -0.511472 7.359725 6.486159 9 7 0 3.792743 4.287356 11.978181 10 6 0 3.073060 11.754699 5.508552 11 6 0 1.468728 12.142415 4.229035 12 6 0 -0.105102 10.396636 5.144948 13 6 0 -0.065253 9.169565 4.193060 14 6 0 -1.366010 8.320526 4.372033 15 6 0 -1.375594 7.105769 3.432779 16 6 0 -1.500020 7.859115 5.799891 17 6 0 -2.210465 7.231027 8.038744 18 6 0 -0.891284 7.006361 7.764562 19 6 0 2.999439 4.748227 11.268630 20 6 0 0.109880 6.429573 8.680808 21 6 0 -0.108504 6.398762 10.063533 22 6 0 0.833175 5.845060 10.915894 23 6 0 2.018639 5.319084 10.389545 24 6 0 2.252666 5.352272 9.010529 25 6 0 1.301562 5.904768 8.167057 26 6 0 0.061546 9.652613 2.750864 27 6 0 1.186877 9.325309 1.996557 28 6 0 1.311950 9.799185 0.700835 29 6 0 0.351746 10.599823 0.105046 30 6 0 -0.776649 10.932452 0.846241 31 6 0 -0.900221 10.457967 2.140789 32 1 0 4.043252 11.810783 5.981650 33 1 0 0.801708 12.522413 3.468677 34 1 0 0.903709 7.947559 5.320176 35 1 0 -2.220356 8.958813 4.136419 36 1 0 -2.759234 7.014890 8.943212 37 1 0 -1.012288 6.824946 10.484860 38 1 0 0.658424 5.826673 11.985430 39 1 0 3.172050 4.944953 8.605735 40 1 0 1.476661 5.926775 7.097938 41 1 0 1.960220 8.705459 2.429708 42 1 0 0.484150 10.953083 -0.910279 43 1 0 -1.560007 11.555727 0.431956 44 1 0 -0.945043 11.047050 4.899030 45 1 0 -0.212555 10.061965 6.177074 46 1 0 -0.496084 6.484014 3.612888 47 1 0 -2.271907 6.504113 3.599823 48 1 0 -1.367849 7.428495 2.389289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906163 0.000000 3 F 8.728018 5.419693 0.000000 4 O 4.649542 4.244099 4.789774 0.000000 5 N 5.474088 3.868558 5.517021 2.842360 0.000000 6 N 5.993807 5.177891 6.096741 3.092327 1.352409 7 N 7.662983 5.279196 5.432681 4.461731 2.190549 8 N 2.553091 5.243369 7.420827 2.763873 4.372650 9 N 9.348869 12.642100 13.124654 8.979339 10.099319 10 C 7.269790 5.817921 6.001663 4.047045 2.084044 11 C 6.610685 3.974428 5.092064 3.777455 1.344162 12 C 4.099436 3.021282 5.802605 2.419178 1.447593 13 C 4.036712 2.884063 4.879444 1.404422 2.488556 14 C 2.848884 2.997639 5.890989 2.441083 3.845906 15 C 3.715773 3.807898 5.631046 2.954013 5.045434 16 C 1.733259 4.215701 7.178661 2.944162 4.279580 17 C 1.718042 6.320415 9.539276 4.985797 5.941317 18 C 2.539557 6.327310 8.790251 4.077925 5.341577 19 C 8.191573 11.531481 12.232467 7.950970 9.109093 20 C 3.985980 7.607174 9.481689 4.744413 6.032572 21 C 4.704192 8.679885 10.819620 6.054299 7.001830 22 C 6.078488 9.901908 11.610193 6.935036 7.899454 23 C 6.760537 10.171630 11.195331 6.736727 7.946503 24 C 6.292331 9.279256 9.908418 5.590641 7.107099 25 C 4.975345 7.966823 8.980416 4.462208 6.101471 26 C 5.266125 2.373957 3.622744 2.358676 2.977838 27 C 6.429754 3.622487 2.346924 2.646102 3.598144 28 C 7.600076 4.074820 1.344881 4.030372 4.598155 29 C 7.844245 3.614815 2.351477 4.944052 5.071761 30 C 6.924882 2.342257 3.608144 4.795695 4.650168 31 C 5.601216 1.354626 4.065351 3.684955 3.640686 32 H 8.069455 6.892772 6.628972 4.773764 3.125656 33 H 6.770665 3.349116 4.894119 4.257193 2.133270 34 H 4.127026 4.781440 5.735760 0.974250 3.236170 35 H 2.849365 2.275109 6.230826 3.357173 4.114640 36 H 2.454019 7.231679 10.618194 6.048464 6.867425 37 H 4.432149 8.683991 11.342740 6.555680 7.249012 38 H 6.777259 10.756272 12.649423 7.951965 8.737372 39 H 7.114849 9.724333 9.752908 5.779565 7.438570 40 H 4.914798 7.361160 7.988216 3.626609 5.625569 41 H 6.571711 4.511222 2.587177 2.247491 3.718928 42 H 8.878352 4.500937 2.596414 5.987458 6.033777 43 H 7.364378 2.555009 4.506507 5.765111 5.383877 44 H 4.136501 2.333091 6.145032 3.360460 2.075426 45 H 3.543719 3.867108 6.738028 2.710287 2.045705 46 H 4.206637 4.650790 5.515116 2.615537 5.168944 47 H 3.464042 4.384135 6.609048 3.938279 5.954520 48 H 4.611440 3.473203 4.914448 3.349016 5.238272 6 7 8 9 10 6 N 0.000000 7 N 2.261020 0.000000 8 N 4.468885 6.427984 0.000000 9 N 9.120883 11.216721 7.624174 0.000000 10 C 1.320075 1.359369 5.755031 9.906324 0.000000 11 C 2.203290 1.321534 5.647116 11.276181 2.088389 12 C 2.438342 3.601952 3.344669 9.960401 3.475235 13 C 3.301055 4.375669 2.955154 9.966354 4.273458 14 C 4.629731 5.867924 2.474450 10.036567 5.726304 15 C 5.748169 6.878338 3.183447 10.376852 6.761059 16 C 4.755382 6.436063 1.302913 8.884935 6.014442 17 C 6.083211 8.072617 2.305138 7.760340 7.401427 18 C 5.277526 7.382051 1.379651 6.862047 6.584247 19 C 8.199576 10.351872 6.482164 1.159826 9.070532 20 C 5.640380 7.867864 2.463279 5.387508 6.870270 21 C 6.525335 8.776598 3.726048 4.831525 7.717270 22 C 7.231824 9.486805 4.870814 3.509123 8.317467 23 C 7.155081 9.369165 5.079577 2.595318 8.145737 24 C 6.355274 8.520677 4.247679 3.508966 7.343566 25 C 5.546808 7.730991 2.868695 4.831840 6.665399 26 C 3.995790 4.277851 4.420194 11.307130 4.592693 27 C 4.336423 4.333141 5.186949 11.480607 4.668376 28 C 5.399125 4.864539 6.538028 12.795043 5.480847 29 C 6.093301 5.323980 7.208466 13.880167 6.159316 30 C 5.856748 5.275215 6.681570 13.746154 6.101926 31 C 4.876572 4.771021 5.350932 12.524961 5.367523 32 H 2.099411 2.151388 6.388424 9.624090 1.080851 33 H 3.231538 2.148693 6.122335 12.213686 3.147939 34 H 3.263947 5.011692 1.925566 8.128508 4.385873 35 H 5.105644 6.101732 3.316421 10.930376 6.141660 36 H 6.955628 8.971459 3.347903 7.718736 8.263070 37 H 6.891489 9.097593 4.065269 5.635397 8.109018 38 H 8.050462 10.289343 5.827597 3.491920 9.106146 39 H 6.615975 8.667609 4.887950 3.491574 7.481642 40 H 5.159101 7.228135 2.525924 5.645237 6.248146 41 H 4.128262 4.410396 4.937110 10.679472 4.473874 42 H 7.029641 6.031285 8.283162 14.882577 6.967527 43 H 6.655858 5.953484 7.440378 14.655936 6.875808 44 H 3.262686 3.969051 4.037738 10.874488 4.125220 45 H 2.522178 4.195945 2.736236 9.112704 3.756000 46 H 5.644315 6.907937 3.003797 9.653884 6.641720 47 H 6.655533 7.875269 3.487426 10.577849 7.731790 48 H 6.075900 6.862014 4.185983 11.333372 6.940282 11 12 13 14 15 11 C 0.000000 12 C 2.522614 0.000000 13 C 3.345479 1.553507 0.000000 14 C 4.760569 2.549023 1.563608 0.000000 15 C 5.838835 3.921158 2.560132 1.535554 0.000000 16 C 5.443135 2.968798 2.521457 1.506532 2.487214 17 C 7.223024 4.777833 4.811356 3.917254 4.682693 18 C 6.666982 4.355964 4.256454 3.669011 4.359906 19 C 10.323419 8.890567 8.888433 8.909630 9.278980 20 C 7.368943 5.318469 5.260999 4.931480 5.495970 21 C 8.337780 6.338414 6.491662 6.137399 6.787656 22 C 9.207317 7.409522 7.553542 7.333925 7.903483 23 C 9.209350 7.602474 7.587175 7.528277 7.944158 24 C 8.341659 6.778451 6.569055 6.589461 6.881157 25 C 7.378631 5.593633 5.321629 5.230109 5.569826 26 C 3.219358 2.512564 1.526218 2.537826 3.002798 27 C 3.605480 3.567817 2.533123 3.629009 3.681759 28 C 4.238337 4.702672 3.806408 4.778660 4.684112 29 C 4.542524 5.064643 4.351021 5.133523 5.125030 30 C 4.236629 4.383715 3.849033 4.427269 4.657512 31 C 3.579114 3.108207 2.563000 3.124750 3.623873 32 H 3.132062 4.461919 5.201432 6.635727 7.615629 33 H 1.080490 2.855016 3.538070 4.813616 5.837976 34 H 4.371115 2.654502 1.924208 2.487912 3.076703 35 H 4.873730 2.749321 2.166125 1.092168 2.154647 36 H 8.148045 5.736500 5.870613 4.953931 5.682217 37 H 8.577078 6.488036 6.780919 6.303057 7.067015 38 H 10.035280 8.261944 8.509974 8.263259 8.883758 39 H 8.594199 7.241382 6.913694 7.064893 7.218702 40 H 6.845790 5.127943 4.618604 4.608837 4.791532 41 H 3.910473 3.807645 2.725315 3.870996 3.833122 42 H 5.366233 6.109225 5.433861 6.185165 6.092834 43 H 4.892366 5.066807 4.698293 5.101800 5.370388 44 H 2.734046 1.090420 2.190291 2.808713 4.227170 45 H 3.309054 1.090337 2.180456 2.760659 4.197965 46 H 6.021430 4.220034 2.781078 2.169297 1.092042 47 H 6.795491 4.715315 3.510824 2.171708 1.092369 48 H 5.801023 4.242410 2.825185 2.174166 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431396 0.000000 18 C 2.226585 1.365976 0.000000 19 C 7.734976 6.613589 5.702227 0.000000 20 C 3.596534 2.537436 1.474626 4.227682 0.000000 21 C 4.716735 3.034910 2.503436 3.719655 1.400203 22 C 5.972746 4.411648 3.775351 2.453603 2.420830 23 C 6.316458 5.202606 4.266743 1.435492 2.792190 24 C 5.538512 4.938991 3.764687 2.453886 2.420914 25 C 4.155937 3.756296 2.486782 3.720232 1.399809 26 C 3.866741 6.244020 5.748712 10.258486 6.749411 27 C 4.882058 7.241269 6.554857 10.497923 7.363723 28 C 6.137705 8.535089 7.908877 11.833768 8.745240 29 C 6.585726 8.992067 8.551390 12.879327 9.539035 30 C 5.874293 8.215137 7.955532 12.693686 9.079774 31 C 4.528004 6.849508 6.598521 11.451024 7.747265 32 H 6.810036 8.019650 7.114133 8.883771 7.191265 33 H 5.699023 7.612980 7.193585 11.229748 8.047834 34 H 2.452726 4.195487 3.175354 7.071910 3.772041 35 H 2.120227 4.267726 4.329194 9.789981 5.698994 36 H 3.489814 1.079780 2.208739 6.611176 2.939944 37 H 4.822481 2.753909 2.729025 4.584868 2.161062 38 H 6.859343 5.077309 4.648547 2.675295 3.403662 39 H 6.180076 5.875294 4.633320 2.675725 3.403911 40 H 3.778822 4.022572 2.686458 4.593745 2.150900 41 H 4.903845 7.143518 6.283205 9.739928 6.905046 42 H 7.650879 10.059804 9.629189 13.897940 10.610899 43 H 6.517919 8.774357 8.655115 13.585437 9.854417 44 H 3.358941 5.101091 4.953921 9.788050 6.061007 45 H 2.579221 3.933405 3.509631 8.029736 4.423452 46 H 2.771601 4.804720 4.203026 8.593138 5.104309 47 H 2.696690 4.498466 4.416268 9.469996 5.612030 48 H 3.440219 5.715359 5.412843 10.251816 6.539475 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407639 1.399650 0.000000 24 C 2.789100 2.426563 1.399126 0.000000 25 C 2.414319 2.789096 2.407629 1.386109 0.000000 26 C 8.005722 9.042155 8.997729 7.904261 6.702173 27 C 8.678640 9.580804 9.337233 8.131220 7.056084 28 C 10.061842 10.964112 10.697748 9.471589 8.420871 29 C 10.818142 11.820067 11.680567 10.509896 9.377724 30 C 10.293650 11.396096 11.419202 10.342667 9.120905 31 C 8.937216 10.064096 10.147405 9.121521 7.867362 32 H 7.949139 8.381003 8.103749 7.354772 6.868325 33 H 9.045425 10.002453 10.063165 9.177599 8.131289 34 H 5.091442 5.978088 5.818114 4.708918 3.526474 35 H 6.792972 8.061067 8.385601 7.534721 6.162560 36 H 2.942976 4.262086 5.272163 5.280907 4.280753 37 H 1.084425 2.133472 3.385739 3.873287 3.401888 38 H 2.146893 1.083874 2.157471 3.408328 3.872944 39 H 3.873082 3.408425 2.156921 1.083990 2.147652 40 H 3.395625 3.872665 3.390826 2.142485 1.083586 41 H 8.238674 9.025933 8.650431 7.391657 6.418323 42 H 11.896118 12.886895 12.719379 11.529057 10.418813 43 H 11.021271 12.175877 12.282345 11.252166 9.997685 44 H 6.998463 8.150179 8.469874 7.717530 6.493867 45 H 5.341765 6.429017 6.724438 6.023869 4.851276 46 H 6.462840 7.450442 7.321473 6.162062 4.930265 47 H 6.816961 7.975009 8.118707 7.146625 5.829967 48 H 7.844764 8.947332 8.939911 7.826855 6.544471 26 27 28 29 30 26 C 0.000000 27 C 1.393728 0.000000 28 C 2.405746 1.385314 0.000000 29 C 2.825204 2.428918 1.384910 0.000000 30 C 2.442980 2.785959 2.380690 1.390427 0.000000 31 C 1.394913 2.379011 2.720507 2.394117 1.384291 32 H 5.563242 5.497039 6.276428 7.044723 7.097559 33 H 3.049401 3.540758 3.916282 3.900363 3.449109 34 H 3.196531 3.608992 4.993344 5.876797 5.634650 35 H 2.758296 4.040119 4.998664 5.055748 4.099367 36 H 7.297914 8.316600 9.605395 10.032104 9.210802 37 H 8.304427 9.118083 10.486912 11.128829 10.479986 38 H 10.013555 10.597042 11.981236 12.807050 12.337339 39 H 8.131224 8.173718 9.461024 10.592137 10.566556 40 H 5.897581 6.136619 7.479680 8.485479 8.319731 41 H 2.145974 1.081616 2.146041 3.402919 3.867469 42 H 3.908169 3.404874 2.147655 1.083147 2.162268 43 H 3.410075 3.868864 3.377258 2.162273 1.083399 44 H 2.751780 3.991720 4.927070 4.986377 4.057904 45 H 3.461446 4.469653 5.690550 6.121866 5.430813 46 H 3.330773 3.676661 4.768584 5.473906 5.246108 47 H 4.009836 4.742657 5.666185 5.989312 5.424776 48 H 2.668446 3.206051 3.956307 4.269906 3.874045 31 32 33 34 35 31 C 0.000000 32 H 6.404705 0.000000 33 H 2.986935 4.162819 0.000000 34 H 4.434503 5.021830 4.936369 0.000000 35 H 2.823607 7.125405 4.719957 3.490516 0.000000 36 H 7.847526 8.834323 8.543047 5.235782 5.212916 37 H 9.101369 8.408089 9.218380 5.621857 6.805551 38 H 10.990688 9.127541 10.834599 6.998852 8.927746 39 H 9.421902 7.401651 9.456521 4.995589 8.072416 40 H 7.124226 6.515753 7.558408 2.751778 5.624214 41 H 3.367029 5.157359 4.121983 3.169453 4.522639 42 H 3.386833 7.803944 4.662499 6.930207 6.063054 43 H 2.135533 7.890543 3.966592 6.556177 4.571987 44 H 2.820801 5.161245 2.696988 3.633469 2.562954 45 H 4.113550 4.605263 3.797097 2.539888 3.067977 46 H 4.257077 7.388577 6.177970 2.648814 3.061344 47 H 4.432072 8.585749 6.759012 3.889433 2.513194 48 H 3.075407 7.835146 5.640926 3.744262 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.337644 0.000000 38 H 4.727297 2.457547 0.000000 39 H 6.291157 4.957235 4.303265 0.000000 40 H 4.746771 4.298002 4.956522 2.472199 0.000000 41 H 8.219307 8.789631 10.064487 7.331660 5.454107 42 H 11.095953 12.211881 13.878392 11.570520 9.506860 43 H 9.721050 11.123900 13.085345 11.528458 9.238060 44 H 5.992079 7.002299 8.946537 8.241706 6.075942 45 H 4.839604 5.447466 7.241085 6.598315 4.560838 46 H 5.815155 6.899761 8.477290 6.383763 4.043243 47 H 5.389822 7.006662 8.908657 7.558227 5.159641 48 H 6.712743 8.125821 9.937682 8.088440 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950458 2.518602 0.000000 44 H 4.474500 5.983267 4.537805 0.000000 45 H 4.539142 7.177051 6.087144 1.772097 0.000000 46 H 3.516840 6.433698 6.080504 4.762039 4.411028 47 H 4.911822 6.908705 6.005080 4.907829 4.851955 48 H 3.564872 5.171051 4.571883 4.423969 4.755752 46 47 48 46 H 0.000000 47 H 1.775985 0.000000 48 H 1.774602 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318252 0.0730080 0.0655513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4932484905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4507970899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000863 -0.000269 0.000233 Rot= 1.000000 0.000007 -0.000017 -0.000024 Ang= 0.00 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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 6.22D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1638 135. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1638 135. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752705 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038963 -0.000095056 -0.000019786 2 9 0.000031002 -0.000015074 -0.000015164 3 9 0.000041471 -0.000016867 -0.000015162 4 8 0.000056913 -0.000004973 0.000028505 5 7 0.000159949 0.000070231 -0.000047079 6 7 -0.000033570 -0.000058737 0.000060815 7 7 0.000047936 0.000080270 -0.000067585 8 7 0.000054599 -0.000053571 -0.000007029 9 7 0.000027006 -0.000064689 0.000081047 10 6 -0.000114990 -0.000047342 -0.000010073 11 6 -0.000005177 -0.000001129 -0.000014399 12 6 -0.000062534 -0.000000265 0.000043659 13 6 0.000035649 0.000009915 -0.000049475 14 6 -0.000121352 -0.000028634 -0.000014697 15 6 0.000019558 -0.000008182 -0.000010088 16 6 -0.000019785 0.000144320 0.000034367 17 6 0.000026599 0.000108511 0.000011310 18 6 -0.000028379 -0.000048149 -0.000039153 19 6 -0.000021017 0.000104045 -0.000149384 20 6 -0.000021587 -0.000001949 -0.000006757 21 6 -0.000036212 0.000026436 0.000041096 22 6 -0.000011877 -0.000005548 0.000068104 23 6 -0.000032686 -0.000027220 0.000030295 24 6 0.000078857 -0.000038660 -0.000027970 25 6 0.000039078 -0.000004969 -0.000016621 26 6 -0.000031798 0.000049296 0.000024900 27 6 -0.000003921 0.000024822 -0.000010592 28 6 -0.000004209 0.000004432 0.000017455 29 6 -0.000047404 0.000000138 0.000022198 30 6 -0.000010626 0.000016614 -0.000023893 31 6 0.000018348 0.000014531 0.000013577 32 1 -0.000008186 -0.000011044 -0.000003862 33 1 -0.000009048 -0.000007598 0.000022493 34 1 0.000019112 -0.000051062 0.000038597 35 1 0.000002152 -0.000047031 0.000025910 36 1 -0.000004014 0.000013286 0.000000263 37 1 0.000014886 -0.000015989 0.000001064 38 1 -0.000017485 0.000005347 -0.000010524 39 1 -0.000008486 -0.000000968 -0.000015685 40 1 0.000004834 -0.000010713 0.000011593 41 1 0.000005212 -0.000017809 -0.000011383 42 1 -0.000005341 0.000006250 -0.000007745 43 1 0.000013127 0.000000322 -0.000004249 44 1 0.000033844 -0.000022390 0.000033691 45 1 -0.000018852 0.000012747 -0.000015662 46 1 -0.000008957 -0.000017581 -0.000006443 47 1 0.000008086 0.000023666 -0.000000617 48 1 -0.000011766 0.000008016 0.000010141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159949 RMS 0.000041885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106260 RMS 0.000026647 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= -6.02D-06 DEPred=-6.46D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.1213D-01 4.7682D-02 Trust test= 9.32D-01 RLast= 1.59D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00272 0.00297 0.00433 0.00756 0.00894 Eigenvalues --- 0.01086 0.01105 0.01291 0.01583 0.01601 Eigenvalues --- 0.01683 0.01797 0.01855 0.01993 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02191 Eigenvalues --- 0.02202 0.02209 0.02215 0.02219 0.02223 Eigenvalues --- 0.02241 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02507 0.02541 Eigenvalues --- 0.02900 0.03440 0.04423 0.04647 0.05093 Eigenvalues --- 0.05396 0.05572 0.05615 0.05686 0.05885 Eigenvalues --- 0.06917 0.08103 0.08411 0.09488 0.12677 Eigenvalues --- 0.15701 0.15931 0.15969 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16024 0.16039 0.16556 0.17357 Eigenvalues --- 0.18581 0.19248 0.20813 0.22018 0.22118 Eigenvalues --- 0.22419 0.22916 0.23149 0.23420 0.23614 Eigenvalues --- 0.23902 0.24087 0.24602 0.24953 0.24991 Eigenvalues --- 0.24999 0.25039 0.25233 0.25639 0.25878 Eigenvalues --- 0.26405 0.27922 0.28941 0.29527 0.30131 Eigenvalues --- 0.30771 0.32752 0.33430 0.34493 0.34556 Eigenvalues --- 0.34582 0.34633 0.34787 0.34976 0.35264 Eigenvalues --- 0.35403 0.35502 0.35504 0.35560 0.35567 Eigenvalues --- 0.35609 0.35803 0.35896 0.36039 0.36253 Eigenvalues --- 0.38666 0.39489 0.40118 0.41983 0.42595 Eigenvalues --- 0.43115 0.43473 0.44694 0.45855 0.46019 Eigenvalues --- 0.46802 0.46860 0.46987 0.47129 0.47549 Eigenvalues --- 0.47886 0.48144 0.48235 0.50356 0.52186 Eigenvalues --- 0.52824 0.53657 0.54023 0.56230 0.59784 Eigenvalues --- 0.64057 0.64910 1.28245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.28152840D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.61501 0.11362 0.15786 0.08446 0.02904 Iteration 1 RMS(Cart)= 0.00167736 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00005 -0.00005 3.27534 R2 3.24663 -0.00002 -0.00005 -0.00001 -0.00006 3.24657 R3 2.55987 -0.00004 -0.00009 0.00003 -0.00006 2.55981 R4 2.54146 0.00005 0.00018 -0.00009 0.00009 2.54155 R5 2.65397 0.00011 0.00026 -0.00009 0.00017 2.65414 R6 1.84107 0.00005 0.00007 0.00005 0.00012 1.84118 R7 2.55568 -0.00007 -0.00001 -0.00011 -0.00011 2.55557 R8 2.54010 0.00000 -0.00008 0.00008 0.00000 2.54010 R9 2.73555 0.00004 0.00012 0.00003 0.00016 2.73571 R10 2.49458 -0.00002 -0.00002 0.00001 -0.00001 2.49457 R11 2.56883 0.00006 0.00004 0.00005 0.00009 2.56892 R12 2.49734 -0.00001 0.00006 -0.00005 0.00001 2.49735 R13 2.46215 0.00005 -0.00001 0.00010 0.00009 2.46224 R14 2.60716 0.00000 0.00002 -0.00002 0.00000 2.60717 R15 2.19175 0.00009 0.00002 0.00005 0.00007 2.19182 R16 2.04251 -0.00001 -0.00001 -0.00001 -0.00002 2.04249 R17 2.04183 -0.00001 -0.00001 -0.00003 -0.00003 2.04180 R18 2.93570 0.00002 -0.00006 0.00018 0.00012 2.93582 R19 2.06060 -0.00005 -0.00002 -0.00010 -0.00012 2.06048 R20 2.06044 -0.00002 -0.00001 -0.00005 -0.00006 2.06038 R21 2.95479 0.00010 -0.00003 0.00033 0.00031 2.95510 R22 2.88413 0.00003 -0.00010 0.00019 0.00009 2.88423 R23 2.90178 0.00000 0.00000 0.00002 0.00002 2.90180 R24 2.84693 -0.00002 -0.00004 0.00002 -0.00002 2.84692 R25 2.06390 -0.00004 0.00000 -0.00011 -0.00010 2.06379 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06428 -0.00002 0.00002 -0.00009 -0.00007 2.06421 R28 2.06412 -0.00001 -0.00003 0.00004 0.00000 2.06412 R29 2.58132 0.00001 0.00000 0.00002 0.00002 2.58134 R30 2.04049 0.00000 -0.00001 0.00001 0.00001 2.04049 R31 2.78664 0.00003 0.00002 0.00003 0.00006 2.78670 R32 2.71269 -0.00005 0.00001 -0.00014 -0.00013 2.71255 R33 2.64600 0.00005 -0.00002 0.00015 0.00013 2.64613 R34 2.64526 0.00007 -0.00004 0.00020 0.00016 2.64542 R35 2.61839 0.00001 0.00007 -0.00008 -0.00002 2.61837 R36 2.04927 -0.00002 -0.00001 -0.00003 -0.00005 2.04922 R37 2.64495 0.00005 -0.00006 0.00019 0.00013 2.64509 R38 2.04823 -0.00001 -0.00002 0.00001 -0.00001 2.04822 R39 2.64396 0.00003 -0.00001 0.00009 0.00008 2.64404 R40 2.61937 0.00000 0.00006 -0.00008 -0.00003 2.61934 R41 2.04844 0.00000 -0.00003 0.00004 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63376 0.00002 0.00002 0.00001 0.00003 2.63379 R44 2.63600 -0.00001 -0.00001 0.00000 -0.00001 2.63600 R45 2.61786 0.00000 -0.00006 0.00008 0.00001 2.61788 R46 2.04396 0.00001 0.00001 0.00002 0.00003 2.04398 R47 2.61710 0.00003 -0.00002 0.00007 0.00005 2.61715 R48 2.62753 -0.00003 0.00000 -0.00005 -0.00004 2.62748 R49 2.04685 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61593 0.00001 0.00003 -0.00002 0.00002 2.61595 R51 2.04733 -0.00001 -0.00001 -0.00001 -0.00002 2.04731 A1 1.56338 -0.00002 -0.00006 0.00004 -0.00002 1.56336 A2 1.86022 0.00007 0.00019 -0.00008 0.00011 1.86033 A3 1.91262 0.00008 0.00015 0.00007 0.00022 1.91283 A4 2.11315 -0.00006 -0.00016 0.00005 -0.00011 2.11303 A5 2.25552 -0.00002 -0.00002 -0.00006 -0.00008 2.25544 A6 1.78862 -0.00008 -0.00024 -0.00005 -0.00029 1.78834 A7 1.78594 -0.00008 -0.00021 -0.00002 -0.00023 1.78571 A8 1.95774 -0.00003 -0.00001 -0.00010 -0.00011 1.95763 A9 2.00866 0.00009 0.00027 0.00004 0.00030 2.00896 A10 2.12291 -0.00005 -0.00012 -0.00009 -0.00020 2.12271 A11 2.15159 -0.00004 -0.00015 0.00005 -0.00010 2.15149 A12 1.92892 0.00000 0.00004 -0.00004 0.00000 1.92891 A13 2.14454 -0.00002 0.00002 -0.00010 -0.00008 2.14446 A14 2.20970 0.00002 -0.00006 0.00014 0.00008 2.20978 A15 1.95456 -0.00006 0.00002 -0.00015 -0.00013 1.95443 A16 1.90075 0.00000 -0.00018 0.00013 -0.00005 1.90070 A17 1.86009 0.00004 -0.00004 0.00027 0.00023 1.86032 A18 1.93127 0.00003 0.00016 -0.00002 0.00014 1.93140 A19 1.91782 0.00001 -0.00003 0.00004 0.00000 1.91783 A20 1.89722 -0.00002 0.00006 -0.00026 -0.00020 1.89702 A21 1.91358 0.00000 -0.00014 0.00006 -0.00008 1.91350 A22 1.92945 -0.00001 0.00015 -0.00011 0.00004 1.92949 A23 1.86951 0.00001 -0.00001 0.00014 0.00012 1.86964 A24 1.91498 0.00000 -0.00012 0.00013 0.00001 1.91499 A25 1.90831 -0.00004 0.00004 -0.00022 -0.00018 1.90812 A26 1.92744 0.00003 0.00009 0.00000 0.00009 1.92753 A27 1.94415 0.00001 0.00024 -0.00025 0.00000 1.94414 A28 1.92708 -0.00005 0.00010 -0.00040 -0.00030 1.92678 A29 1.88464 0.00003 -0.00013 0.00044 0.00030 1.88494 A30 1.91440 0.00005 -0.00012 0.00039 0.00027 1.91467 A31 1.90233 -0.00002 0.00001 -0.00012 -0.00011 1.90221 A32 1.89007 -0.00001 -0.00010 -0.00006 -0.00016 1.88991 A33 1.92250 0.00004 0.00018 0.00002 0.00020 1.92270 A34 1.92549 -0.00002 -0.00008 -0.00006 -0.00015 1.92534 A35 1.92897 -0.00002 -0.00002 -0.00005 -0.00007 1.92890 A36 1.89866 0.00000 -0.00005 0.00005 0.00000 1.89866 A37 1.89660 0.00000 0.00005 0.00003 0.00008 1.89668 A38 1.89087 0.00001 -0.00008 0.00002 -0.00005 1.89082 A39 1.98470 0.00002 0.00005 0.00002 0.00007 1.98477 A40 2.14630 0.00000 -0.00026 0.00040 0.00014 2.14644 A41 2.15210 -0.00002 0.00020 -0.00042 -0.00022 2.15188 A42 1.92587 0.00002 0.00010 -0.00007 0.00003 1.92590 A43 2.10987 -0.00002 -0.00005 -0.00005 -0.00010 2.10977 A44 2.24724 0.00000 -0.00005 0.00010 0.00005 2.24729 A45 1.99296 0.00000 -0.00007 0.00011 0.00004 1.99299 A46 2.08176 0.00001 0.00007 -0.00008 -0.00001 2.08175 A47 2.20842 -0.00001 0.00001 -0.00003 -0.00002 2.20839 A48 2.11332 -0.00001 -0.00001 -0.00004 -0.00004 2.11328 A49 2.09046 0.00000 0.00004 -0.00006 -0.00002 2.09044 A50 2.07940 0.00001 -0.00003 0.00010 0.00006 2.07946 A51 2.10630 -0.00001 0.00002 -0.00006 -0.00004 2.10626 A52 2.10019 0.00001 -0.00002 0.00013 0.00011 2.10030 A53 2.07654 0.00000 0.00000 -0.00006 -0.00006 2.07648 A54 2.08801 -0.00002 -0.00001 -0.00009 -0.00010 2.08791 A55 2.09928 -0.00001 -0.00001 -0.00008 -0.00010 2.09918 A56 2.09585 0.00003 0.00002 0.00018 0.00020 2.09605 A57 2.09190 0.00000 0.00001 -0.00008 -0.00007 2.09183 A58 2.09294 -0.00004 -0.00003 -0.00011 -0.00014 2.09280 A59 2.09834 0.00005 0.00001 0.00020 0.00021 2.09855 A60 2.08800 -0.00004 -0.00003 -0.00013 -0.00016 2.08784 A61 2.09557 0.00003 0.00003 0.00016 0.00020 2.09576 A62 2.09961 0.00000 0.00000 -0.00003 -0.00003 2.09958 A63 2.10627 0.00001 0.00004 -0.00001 0.00003 2.10630 A64 2.08526 0.00001 -0.00001 0.00009 0.00008 2.08534 A65 2.09164 -0.00002 -0.00003 -0.00008 -0.00011 2.09153 A66 2.09922 0.00001 -0.00004 0.00007 0.00004 2.09926 A67 2.13972 0.00002 0.00003 0.00001 0.00004 2.13977 A68 2.04383 -0.00002 0.00000 -0.00008 -0.00008 2.04375 A69 2.09299 0.00001 -0.00002 0.00006 0.00004 2.09302 A70 2.08880 0.00001 0.00009 -0.00005 0.00003 2.08883 A71 2.10139 -0.00002 -0.00007 0.00000 -0.00007 2.10132 A72 2.06891 -0.00001 -0.00006 0.00002 -0.00005 2.06886 A73 2.07596 0.00002 0.00000 0.00007 0.00007 2.07603 A74 2.13831 -0.00001 0.00007 -0.00009 -0.00002 2.13829 A75 2.06195 0.00001 -0.00005 0.00007 0.00002 2.06197 A76 2.10256 0.00000 0.00009 -0.00006 0.00003 2.10260 A77 2.11867 -0.00001 -0.00004 -0.00001 -0.00006 2.11861 A78 2.08169 -0.00001 0.00002 -0.00006 -0.00004 2.08165 A79 2.11832 -0.00001 -0.00006 0.00001 -0.00005 2.11828 A80 2.08317 0.00002 0.00003 0.00005 0.00009 2.08326 A81 2.08382 -0.00002 0.00001 -0.00009 -0.00008 2.08375 A82 2.05171 0.00000 0.00001 -0.00001 -0.00001 2.05170 A83 2.14760 0.00002 -0.00002 0.00010 0.00008 2.14769 A84 3.14244 -0.00008 -0.00057 -0.00048 -0.00105 3.14139 A85 3.14092 0.00006 0.00037 0.00201 0.00239 3.14330 D1 -0.00085 0.00006 0.00060 0.00073 0.00133 0.00048 D2 3.12667 0.00004 -0.00027 0.00110 0.00083 3.12750 D3 0.00927 -0.00006 -0.00064 -0.00076 -0.00140 0.00787 D4 -3.11275 -0.00002 -0.00037 -0.00013 -0.00050 -3.11325 D5 1.26346 0.00002 -0.00012 0.00145 0.00133 1.26479 D6 -0.84997 0.00002 0.00002 0.00132 0.00135 -0.84862 D7 -2.95081 -0.00002 -0.00016 0.00130 0.00114 -2.94967 D8 0.00522 0.00000 0.00004 -0.00012 -0.00008 0.00514 D9 3.08646 0.00000 -0.00051 0.00082 0.00031 3.08678 D10 -0.00622 0.00000 -0.00006 0.00016 0.00011 -0.00612 D11 -3.14045 0.00001 0.00023 0.00009 0.00032 -3.14012 D12 -3.08108 0.00000 0.00055 -0.00088 -0.00033 -3.08140 D13 0.06789 0.00001 0.00084 -0.00095 -0.00011 0.06778 D14 -1.58339 0.00000 -0.00030 0.00089 0.00059 -1.58280 D15 2.55814 0.00000 -0.00039 0.00092 0.00053 2.55867 D16 0.51433 0.00000 -0.00035 0.00102 0.00067 0.51499 D17 1.48478 0.00000 -0.00096 0.00203 0.00108 1.48585 D18 -0.65688 0.00000 -0.00105 0.00207 0.00102 -0.65586 D19 -2.70069 0.00001 -0.00101 0.00216 0.00115 -2.69954 D20 -0.00272 0.00000 -0.00001 0.00004 0.00003 -0.00269 D21 3.13183 0.00000 0.00002 0.00012 0.00014 3.13197 D22 -0.00083 0.00000 -0.00003 0.00006 0.00003 -0.00080 D23 -3.13525 0.00000 -0.00005 -0.00003 -0.00008 -3.13533 D24 0.00419 0.00000 0.00005 -0.00013 -0.00008 0.00410 D25 3.13807 -0.00001 -0.00025 -0.00006 -0.00031 3.13776 D26 -0.00785 -0.00004 -0.00039 -0.00049 -0.00088 -0.00872 D27 -3.13531 -0.00002 0.00050 -0.00087 -0.00037 -3.13568 D28 0.01544 -0.00001 -0.00012 -0.00012 -0.00025 0.01519 D29 -3.13647 0.00001 0.00007 0.00025 0.00032 -3.13615 D30 0.95031 0.00002 0.00045 0.00146 0.00191 0.95222 D31 3.07245 0.00001 0.00046 0.00145 0.00191 3.07436 D32 -1.09443 0.00003 0.00052 0.00139 0.00191 -1.09251 D33 3.07455 0.00000 0.00035 0.00150 0.00185 3.07640 D34 -1.08650 0.00000 0.00037 0.00149 0.00186 -1.08464 D35 1.02981 0.00001 0.00042 0.00144 0.00186 1.03167 D36 -1.11340 0.00000 0.00051 0.00119 0.00170 -1.11170 D37 1.00874 0.00000 0.00052 0.00118 0.00170 1.01045 D38 3.12505 0.00001 0.00058 0.00112 0.00171 3.12676 D39 -1.04287 -0.00002 -0.00018 0.00020 0.00002 -1.04285 D40 1.08869 0.00001 -0.00010 0.00025 0.00016 1.08885 D41 -3.13112 -0.00001 -0.00025 0.00022 -0.00002 -3.13114 D42 3.12771 -0.00002 -0.00002 0.00011 0.00010 3.12781 D43 -1.02391 0.00001 0.00006 0.00017 0.00023 -1.02368 D44 1.03947 -0.00002 -0.00009 0.00013 0.00005 1.03951 D45 1.02296 0.00001 -0.00005 0.00030 0.00026 1.02322 D46 -3.12866 0.00004 0.00003 0.00036 0.00039 -3.12827 D47 -1.06528 0.00002 -0.00011 0.00032 0.00021 -1.06508 D48 -0.02902 0.00002 0.00054 -0.00002 0.00051 -0.02851 D49 -3.13881 0.00002 0.00076 -0.00038 0.00038 -3.13844 D50 2.04331 0.00000 0.00038 0.00000 0.00038 2.04370 D51 -1.06648 0.00001 0.00060 -0.00036 0.00025 -1.06623 D52 -2.13113 0.00000 0.00032 0.00002 0.00034 -2.13080 D53 1.04226 0.00000 0.00054 -0.00034 0.00020 1.04246 D54 1.00634 -0.00001 0.00024 0.00014 0.00037 1.00672 D55 3.10270 -0.00001 0.00023 0.00017 0.00040 3.10310 D56 -1.08967 -0.00003 0.00007 0.00012 0.00019 -1.08948 D57 -1.13253 0.00001 0.00003 0.00054 0.00057 -1.13196 D58 0.96383 0.00002 0.00003 0.00057 0.00060 0.96442 D59 3.05464 0.00000 -0.00013 0.00052 0.00039 3.05503 D60 3.08407 0.00001 0.00022 0.00045 0.00067 3.08474 D61 -1.10276 0.00002 0.00022 0.00048 0.00070 -1.10206 D62 0.98805 0.00000 0.00006 0.00043 0.00049 0.98854 D63 2.37240 0.00001 0.00180 -0.00197 -0.00017 2.37223 D64 -0.78461 -0.00001 0.00084 -0.00156 -0.00072 -0.78533 D65 -1.76181 0.00001 0.00209 -0.00228 -0.00019 -1.76200 D66 1.36437 -0.00001 0.00113 -0.00187 -0.00075 1.36362 D67 0.31236 0.00001 0.00197 -0.00224 -0.00027 0.31208 D68 -2.84465 -0.00001 0.00101 -0.00183 -0.00082 -2.84548 D69 -0.01576 0.00005 0.00057 0.00067 0.00123 -0.01453 D70 3.13703 0.00003 0.00036 0.00026 0.00062 3.13765 D71 3.10429 0.00001 0.00028 -0.00003 0.00025 3.10454 D72 -0.02610 -0.00001 0.00007 -0.00043 -0.00036 -0.02646 D73 2.83039 -0.00001 -0.00051 0.00067 0.00016 2.83055 D74 -0.30902 0.00000 -0.00052 0.00078 0.00026 -0.30876 D75 -0.32292 0.00001 -0.00029 0.00109 0.00080 -0.32212 D76 2.82086 0.00001 -0.00030 0.00120 0.00090 2.82176 D77 3.13248 0.00000 0.00006 0.00005 0.00011 3.13259 D78 -0.02782 0.00001 0.00009 0.00019 0.00028 -0.02754 D79 -0.01128 0.00000 0.00007 -0.00005 0.00002 -0.01127 D80 3.11160 0.00000 0.00009 0.00008 0.00018 3.11178 D81 -3.13613 0.00000 -0.00004 -0.00010 -0.00014 -3.13627 D82 -0.00100 0.00000 -0.00008 -0.00011 -0.00019 -0.00119 D83 0.00761 0.00000 -0.00005 0.00001 -0.00004 0.00757 D84 -3.14045 0.00000 -0.00009 0.00000 -0.00009 -3.14055 D85 0.00729 0.00000 -0.00003 0.00009 0.00006 0.00735 D86 3.13916 0.00000 -0.00004 0.00011 0.00006 3.13923 D87 -3.11585 0.00000 -0.00005 -0.00005 -0.00010 -3.11595 D88 0.01603 0.00000 -0.00006 -0.00003 -0.00010 0.01593 D89 3.13806 -0.00001 -0.00010 -0.00007 -0.00017 3.13789 D90 0.00047 0.00000 -0.00004 -0.00008 -0.00012 0.00035 D91 0.00617 0.00000 -0.00008 -0.00009 -0.00017 0.00599 D92 -3.13143 0.00000 -0.00003 -0.00009 -0.00012 -3.13154 D93 3.14151 0.00001 0.00012 0.00002 0.00015 -3.14153 D94 0.00308 0.00000 0.00011 0.00004 0.00015 0.00324 D95 -0.00409 0.00000 0.00006 0.00003 0.00009 -0.00400 D96 3.14067 0.00000 0.00006 0.00005 0.00010 3.14077 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D98 -3.13511 0.00000 0.00003 0.00001 0.00004 -3.13507 D99 3.13841 0.00000 -0.00001 -0.00001 -0.00002 3.13839 D100 0.00330 0.00000 0.00003 0.00000 0.00003 0.00333 D101 -3.10974 0.00000 0.00009 -0.00016 -0.00007 -3.10981 D102 0.02690 0.00001 0.00022 -0.00004 0.00018 0.02709 D103 0.00176 0.00000 -0.00012 0.00018 0.00006 0.00182 D104 3.13840 0.00000 0.00001 0.00030 0.00032 3.13872 D105 -0.02200 0.00000 -0.00022 0.00030 0.00008 -0.02192 D106 3.10875 0.00000 -0.00001 0.00010 0.00009 3.10884 D107 -3.13274 0.00000 -0.00001 -0.00004 -0.00005 -3.13279 D108 -0.00199 0.00000 0.00020 -0.00024 -0.00005 -0.00203 D109 3.13915 0.00000 0.00004 -0.00004 -0.00001 3.13915 D110 -0.00034 0.00000 -0.00005 -0.00002 -0.00008 -0.00041 D111 0.00255 -0.00001 -0.00009 -0.00017 -0.00027 0.00228 D112 -3.13694 -0.00001 -0.00018 -0.00015 -0.00033 -3.13728 D113 -3.14045 0.00000 0.00005 -0.00005 0.00000 -3.14045 D114 0.00069 0.00000 -0.00002 0.00000 -0.00002 0.00067 D115 -0.00096 0.00000 0.00014 -0.00007 0.00007 -0.00090 D116 3.14017 0.00000 0.00007 -0.00002 0.00005 3.14022 D117 0.00077 0.00000 -0.00006 0.00001 -0.00005 0.00072 D118 3.14125 0.00000 -0.00008 0.00003 -0.00005 3.14120 D119 -3.14036 0.00000 0.00002 -0.00005 -0.00003 -3.14039 D120 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D121 3.13167 0.00000 0.00010 -0.00005 0.00005 3.13172 D122 0.00073 0.00000 -0.00011 0.00015 0.00004 0.00077 D123 -0.00884 0.00000 0.00011 -0.00006 0.00005 -0.00879 D124 -3.13978 0.00000 -0.00009 0.00014 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.010064 0.000006 NO RMS Displacement 0.001677 0.000004 NO Predicted change in Energy=-7.095886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994252 7.923899 6.676085 2 9 0 -2.006498 10.813636 2.836016 3 9 0 2.411481 9.468290 -0.000248 4 8 0 1.072245 8.392783 4.471226 5 7 0 1.117971 11.168537 5.085308 6 7 0 2.151992 10.904614 5.915965 7 7 0 2.701507 12.548691 4.463933 8 7 0 -0.511688 7.358750 6.485990 9 7 0 3.790988 4.285375 11.978802 10 6 0 3.072426 11.756871 5.504822 11 6 0 1.465718 12.143971 4.228354 12 6 0 -0.104786 10.395887 5.145654 13 6 0 -0.064920 9.168921 4.193526 14 6 0 -1.365979 8.319957 4.372077 15 6 0 -1.375465 7.105285 3.432694 16 6 0 -1.500158 7.858790 5.799989 17 6 0 -2.210165 7.232397 8.039387 18 6 0 -0.891353 7.006180 7.764658 19 6 0 2.999278 4.747915 11.268500 20 6 0 0.109749 6.429176 8.680885 21 6 0 -0.108403 6.398955 10.063728 22 6 0 0.833242 5.845184 10.916066 23 6 0 2.018437 5.318639 10.389490 24 6 0 2.252287 5.351129 9.010385 25 6 0 1.301167 5.903685 8.166992 26 6 0 0.062278 9.652477 2.751484 27 6 0 1.187514 9.324916 1.997117 28 6 0 1.312921 9.799159 0.701555 29 6 0 0.353067 10.600383 0.105933 30 6 0 -0.775218 10.933286 0.847128 31 6 0 -0.899060 10.458420 2.141520 32 1 0 4.043350 11.813507 5.976324 33 1 0 0.796821 12.523947 3.469661 34 1 0 0.903276 7.945593 5.320198 35 1 0 -2.220337 8.958115 4.136413 36 1 0 -2.758759 7.017334 8.944220 37 1 0 -1.011956 6.825475 10.485148 38 1 0 0.658601 5.827230 11.985622 39 1 0 3.171382 4.943300 8.605439 40 1 0 1.476055 5.925145 7.097841 41 1 0 1.960467 8.704362 2.429989 42 1 0 0.485650 10.953912 -0.909287 43 1 0 -1.558225 11.557045 0.432939 44 1 0 -0.945584 11.045561 4.900991 45 1 0 -0.210774 10.061005 6.177829 46 1 0 -0.496343 6.483053 3.613095 47 1 0 -2.272124 6.504077 3.599254 48 1 0 -1.367188 7.428187 2.389262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906360 0.000000 3 F 8.728145 5.419676 0.000000 4 O 4.649479 4.244185 4.790026 0.000000 5 N 5.474361 3.866209 5.516057 2.843237 0.000000 6 N 5.995521 5.175655 6.093598 3.092316 1.352349 7 N 7.663157 5.275020 5.431564 4.463868 2.190552 8 N 2.553165 5.243378 7.420671 2.763575 4.374035 9 N 9.348645 12.641977 13.124911 8.979202 10.101644 10 C 7.271046 5.814438 5.998354 4.047979 2.083752 11 C 6.609972 3.970476 5.092623 3.779580 1.344162 12 C 4.099019 3.020836 5.802787 2.419232 1.447675 13 C 4.036604 2.884033 4.879541 1.404512 2.488567 14 C 2.848963 2.998030 5.891103 2.441326 3.846181 15 C 3.716206 3.808687 5.631149 2.954232 5.045629 16 C 1.733234 4.215760 7.178729 2.944149 4.280162 17 C 1.718010 6.319954 9.539106 4.985226 5.941066 18 C 2.539563 6.327067 8.790020 4.077386 5.342426 19 C 8.191431 11.530722 12.231603 7.949933 9.110190 20 C 3.986005 7.606870 9.481363 4.743772 6.033757 21 C 4.704222 8.679400 10.819161 6.053541 7.002683 22 C 6.078503 9.901356 11.609636 6.934215 7.900436 23 C 6.760459 10.171040 11.194674 6.735836 7.947735 24 C 6.292398 9.278958 9.907970 5.590001 7.108807 25 C 4.975409 7.966654 8.980146 4.461692 6.103196 26 C 5.266199 2.373872 3.622804 2.358894 2.976518 27 C 6.429834 3.622396 2.346938 2.646389 3.597318 28 C 7.600221 4.074756 1.344929 4.030663 4.596791 29 C 7.844426 3.614745 2.351590 4.944341 5.069719 30 C 6.925118 2.342230 3.608227 4.795973 4.647760 31 C 5.601420 1.354593 4.065367 3.685164 3.638484 32 H 8.071342 6.889262 6.624384 4.774321 3.125338 33 H 6.768591 3.344438 4.897390 4.259755 2.133211 34 H 4.126697 4.781592 5.735890 0.974311 3.238616 35 H 2.849295 2.275899 6.231049 3.357499 4.114689 36 H 2.453925 7.231041 10.618007 6.047820 6.866784 37 H 4.432267 8.683534 11.342307 6.554968 7.249624 38 H 6.777207 10.755570 12.648754 7.951057 8.738130 39 H 7.114873 9.724069 9.752478 5.779016 7.440523 40 H 4.914931 7.361295 7.988226 3.626486 5.627759 41 H 6.571734 4.511176 2.587094 2.247814 3.719230 42 H 8.878545 4.500864 2.596584 5.987771 6.031671 43 H 7.364700 2.555071 4.506563 5.765388 5.381217 44 H 4.134341 2.333120 6.146528 3.360590 2.075416 45 H 3.544465 3.867659 6.737667 2.709538 2.045921 46 H 4.206840 4.651706 5.515734 2.616090 5.169834 47 H 3.464716 4.384677 6.609019 3.938572 5.954686 48 H 4.611933 3.474129 4.914277 3.349008 5.237833 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.471384 6.430305 0.000000 9 N 9.124617 11.222416 7.624280 0.000000 10 C 1.320068 1.359415 5.757781 9.912216 0.000000 11 C 2.203409 1.321540 5.648487 11.279800 2.088236 12 C 2.438284 3.602025 3.344589 9.960288 3.475047 13 C 3.300625 4.375965 2.954948 9.966322 4.273163 14 C 4.630352 5.868139 2.474340 10.036654 5.726685 15 C 5.748433 6.878649 3.183233 10.376902 6.761265 16 C 4.756962 6.436940 1.302962 8.885002 6.015869 17 C 6.084613 8.072878 2.305174 7.760011 7.402746 18 C 5.279906 7.383959 1.379653 6.861933 6.586917 19 C 8.201979 10.355815 6.481955 1.159862 9.074734 20 C 5.643145 7.870727 2.463301 5.387362 6.873803 21 C 6.527962 8.779097 3.726131 4.831147 7.720658 22 C 7.234497 9.489860 4.870861 3.508657 8.321271 23 C 7.157749 9.372964 5.079458 2.595282 8.149951 24 C 6.358198 8.525075 4.247666 3.509264 7.348138 25 C 5.549803 7.734966 2.868697 4.831981 6.669655 26 C 3.993581 4.276220 4.420087 11.307187 4.590244 27 C 4.333940 4.332445 5.186818 11.480815 4.665972 28 C 5.395938 4.862467 6.537927 12.795270 5.477214 29 C 6.089759 5.320078 7.208407 13.880334 6.154704 30 C 5.853417 5.270524 6.681581 13.746240 6.097275 31 C 4.873853 4.767275 5.350929 12.524982 5.363812 32 H 2.099277 2.151364 6.391635 9.631522 1.080840 33 H 3.231584 2.148725 6.122883 12.216571 3.147803 34 H 3.266502 5.015509 1.924989 8.128536 4.389207 35 H 5.106166 6.101151 3.316318 10.930398 6.141573 36 H 6.956777 8.971253 3.347952 7.718257 8.264102 37 H 6.894010 9.099452 4.065454 5.634837 8.111997 38 H 8.052998 10.292099 5.827613 3.491306 9.109773 39 H 6.618889 8.672648 4.887890 3.492328 7.486546 40 H 5.162251 7.232604 2.526006 5.645489 6.252611 41 H 4.126720 4.411908 4.936939 10.679798 4.473127 42 H 7.025894 6.027009 8.283115 14.882792 6.962539 43 H 6.652440 5.947906 7.440454 14.655997 6.870725 44 H 3.262670 3.968839 4.036467 10.873392 4.124921 45 H 2.522482 4.196117 2.736366 9.111713 3.756102 46 H 5.645095 6.909568 3.003433 9.653811 6.642884 47 H 6.656176 7.875406 3.487527 10.578318 7.732222 48 H 6.075179 6.861348 4.185676 11.333284 6.939337 11 12 13 14 15 11 C 0.000000 12 C 2.522642 0.000000 13 C 3.345891 1.553571 0.000000 14 C 4.760488 2.549218 1.563770 0.000000 15 C 5.838986 3.921341 2.560271 1.535564 0.000000 16 C 5.443274 2.968514 2.521324 1.506523 2.487449 17 C 7.222164 4.776398 4.810701 3.917218 4.683428 18 C 6.667693 4.355225 4.255987 3.668907 4.360056 19 C 10.325556 8.889546 8.887624 8.909298 9.278762 20 C 7.370384 5.317770 5.260523 4.931394 5.496043 21 C 8.338745 6.337423 6.491061 6.137315 6.787854 22 C 9.208705 7.408539 7.552911 7.333816 7.903613 23 C 9.211420 7.601601 7.586502 7.528043 7.944034 24 C 8.344412 6.778017 6.568646 6.589361 6.881009 25 C 7.381133 5.593305 5.321315 5.230049 5.569720 26 C 3.218436 2.512493 1.526267 2.538080 3.003222 27 C 3.605952 3.567955 2.533207 3.629146 3.681916 28 C 4.237901 4.702765 3.806509 4.778836 4.684389 29 C 4.540376 5.064607 4.351117 5.133756 5.125513 30 C 4.233230 4.383560 3.849140 4.427612 4.658222 31 C 3.576050 3.107990 2.563070 3.125128 3.624584 32 H 3.131900 4.461691 5.200970 6.636214 7.615837 33 H 1.080472 2.854906 3.538753 4.813064 5.837986 34 H 4.374339 2.655296 1.924403 2.487690 3.075947 35 H 4.872898 2.749785 2.166454 1.092113 2.154531 36 H 8.146656 5.734744 5.869854 4.953902 5.683146 37 H 8.577456 6.486987 6.780349 6.303050 7.067357 38 H 10.036328 8.260783 8.509239 8.263091 8.883885 39 H 8.597548 7.241139 6.913357 7.064758 7.218399 40 H 6.848932 5.128121 4.618629 4.608912 4.791367 41 H 3.912774 3.808065 2.725448 3.871009 3.832872 42 H 5.363966 6.109200 5.433969 6.185390 6.093314 43 H 4.888137 5.066602 4.698416 5.102206 5.371229 44 H 2.733737 1.090357 2.190400 2.808095 4.226874 45 H 3.309052 1.090304 2.180491 2.761609 4.198636 46 H 6.022809 4.220465 2.781531 2.169456 1.092050 47 H 6.795266 4.715389 3.510884 2.171584 1.092333 48 H 5.800537 4.242476 2.825142 2.174123 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431333 0.000000 18 C 2.226547 1.365985 0.000000 19 C 7.734796 6.613480 5.702077 0.000000 20 C 3.596548 2.537456 1.474656 4.227501 0.000000 21 C 4.716733 3.034796 2.503489 3.719554 1.400271 22 C 5.972738 4.411572 3.775383 2.453552 2.420852 23 C 6.316359 5.202550 4.266663 1.435421 2.792080 24 C 5.538578 4.939178 3.764771 2.453761 2.420997 25 C 4.156027 3.756489 2.486868 3.720045 1.399894 26 C 3.866769 6.243613 5.748410 10.257693 6.749053 27 C 4.882104 7.240986 6.554598 10.497141 7.363399 28 C 6.137791 8.534880 7.908665 11.832970 8.744948 29 C 6.585822 8.991840 8.551196 12.878537 9.538762 30 C 5.874427 8.214878 7.955367 12.692935 9.079532 31 C 4.528111 6.849164 6.598310 11.450269 7.746986 32 H 6.811854 8.021798 7.117572 8.889308 7.195755 33 H 5.698265 7.610838 7.193239 11.231179 8.048301 34 H 2.452393 4.194777 3.174677 7.071115 3.771395 35 H 2.120061 4.267483 4.329020 9.789628 5.698864 36 H 3.489744 1.079783 2.208777 6.611167 2.940002 37 H 4.822530 2.753732 2.729152 4.584746 2.161167 38 H 6.859266 5.077114 4.648529 2.675435 3.403655 39 H 6.180123 5.875494 4.633380 2.675759 3.403986 40 H 3.779054 4.022889 2.686616 4.593525 2.151016 41 H 4.903857 7.143262 6.282944 9.739192 6.904732 42 H 7.650987 10.059615 9.629021 13.897166 10.610652 43 H 6.518105 8.774147 8.655010 13.584714 9.854227 44 H 3.357270 5.097932 4.951781 9.786084 6.059071 45 H 2.579733 3.932427 3.509013 8.027970 4.422466 46 H 2.771787 4.805285 4.202995 8.592747 5.104189 47 H 2.697113 4.499896 4.416925 9.470434 5.612655 48 H 3.440372 5.716017 5.412891 10.251378 6.539410 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407623 1.399721 0.000000 24 C 2.789323 2.426808 1.399168 0.000000 25 C 2.414495 2.789226 2.407540 1.386095 0.000000 26 C 8.005214 9.041586 8.997102 7.903897 6.701942 27 C 8.678183 9.580276 9.336627 8.130846 7.055856 28 C 10.061403 10.963587 10.697144 9.471221 8.420665 29 C 10.817701 11.819538 11.679975 10.509566 9.377556 30 C 10.293226 11.395588 11.418644 10.342389 9.120782 31 C 8.936765 10.063572 10.146829 9.121223 7.867206 32 H 7.953697 8.386103 8.109230 7.360418 6.873470 33 H 9.045257 10.002807 10.064434 9.179723 8.133090 34 H 5.090841 5.977488 5.817404 4.708349 3.525896 35 H 6.792837 8.060917 8.385342 7.534608 6.162475 36 H 2.942802 4.261993 5.272189 5.281212 4.281039 37 H 1.084400 2.133405 3.385703 3.873487 3.402071 38 H 2.146821 1.083869 2.157651 3.408598 3.873070 39 H 3.873310 3.408708 2.157081 1.083994 2.147622 40 H 3.395805 3.872783 3.390720 2.142395 1.083573 41 H 8.238270 9.025466 8.649863 7.391274 6.418073 42 H 11.895696 12.886384 12.718809 11.528750 10.418671 43 H 11.020888 12.175402 12.281821 11.251932 9.997609 44 H 6.996119 8.147961 8.467979 7.716220 6.492576 45 H 5.340534 6.427598 6.722909 6.022705 4.850366 46 H 6.462835 7.450373 7.321169 6.161734 4.929979 47 H 6.817783 7.975787 8.119204 7.147022 5.830361 48 H 7.844825 8.947300 8.939591 7.826496 6.544187 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405791 1.385321 0.000000 29 C 2.825248 2.428929 1.384936 0.000000 30 C 2.443039 2.785972 2.380706 1.390404 0.000000 31 C 1.394909 2.378965 2.720476 2.394075 1.384299 32 H 5.560448 5.493904 6.271845 7.039272 7.092393 33 H 3.049699 3.543279 3.918321 3.900215 3.446619 34 H 3.196721 3.609181 4.993534 5.877006 5.634891 35 H 2.758713 4.040368 4.998952 5.056108 4.099885 36 H 7.297411 8.316264 9.605137 10.031800 9.210429 37 H 8.303944 9.117650 10.486494 11.128402 10.479579 38 H 10.012863 10.596405 11.980590 12.806380 12.336680 39 H 8.130909 8.173384 9.460688 10.591841 10.566313 40 H 5.897677 6.136700 7.479777 8.485619 8.319922 41 H 2.146020 1.081630 2.146015 3.402921 3.867495 42 H 3.908224 3.404912 2.147707 1.083158 2.162223 43 H 3.410141 3.868868 3.377248 2.162215 1.083388 44 H 2.752607 3.992895 4.928450 4.987711 4.058994 45 H 3.461400 4.469383 5.690324 6.121827 5.431007 46 H 3.331619 3.677356 4.769388 5.474860 5.247181 47 H 4.010059 4.742686 5.666284 5.989545 5.425202 48 H 2.668716 3.205910 3.956368 4.270328 3.874832 31 32 33 34 35 31 C 0.000000 32 H 6.400735 0.000000 33 H 2.984354 4.162696 0.000000 34 H 4.434717 5.025070 4.939347 0.000000 35 H 2.824232 7.125470 4.718364 3.490488 0.000000 36 H 7.847055 8.836310 8.540241 5.235046 5.212632 37 H 9.100943 8.412257 9.217446 5.621343 6.805496 38 H 10.990021 9.132563 10.834515 6.998229 8.927531 39 H 9.421640 7.407585 9.459438 4.995085 8.072272 40 H 7.124386 6.520860 7.561034 2.751418 5.624258 41 H 3.367021 5.155742 4.126041 3.169651 4.522764 42 H 3.386792 7.797934 4.662298 6.930431 6.063386 43 H 2.135585 7.884956 3.962678 6.556438 4.572587 44 H 2.821627 5.160963 2.696350 3.633706 2.562618 45 H 4.113813 4.605371 3.796775 2.540002 3.069542 46 H 4.258081 7.389683 6.179421 2.648048 3.061364 47 H 4.432507 8.586369 6.758258 3.888802 2.512672 48 H 3.076172 7.834026 5.640652 3.743408 2.474081 36 37 38 39 40 36 H 0.000000 37 H 2.337219 0.000000 38 H 4.727031 2.457371 0.000000 39 H 6.291500 4.957440 4.303608 0.000000 40 H 4.747172 4.298215 4.956635 2.472045 0.000000 41 H 8.219024 8.789260 10.063938 7.331308 5.454130 42 H 11.095694 12.211469 13.877732 11.570247 9.507023 43 H 9.720708 11.123537 13.084708 11.528251 9.238294 44 H 5.988482 6.999739 8.944070 8.240748 6.075290 45 H 4.838293 5.446425 7.239553 6.597210 4.560390 46 H 5.815916 6.899872 8.477217 6.383303 4.042904 47 H 5.391558 7.007629 8.909458 7.558418 5.159856 48 H 6.713623 8.126059 9.937656 8.087901 5.702094 41 42 43 44 45 41 H 0.000000 42 H 4.287928 0.000000 43 H 4.950475 2.518485 0.000000 44 H 4.475734 5.984660 4.538770 0.000000 45 H 4.538840 7.177012 6.087488 1.771894 0.000000 46 H 3.517082 6.434658 6.081643 4.762035 4.411480 47 H 4.911544 6.908928 6.005638 4.907067 4.852829 48 H 3.564206 5.171476 4.572873 4.424017 4.756286 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774659 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318525 0.0729994 0.0655524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5110247294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4685691994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000650 0.000088 -0.000148 Rot= 1.000000 -0.000003 0.000020 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.00D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3074 756. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2406 74. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752756 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003271 0.000023418 0.000008207 2 9 0.000001866 -0.000007492 -0.000000427 3 9 0.000003087 -0.000002263 -0.000002510 4 8 -0.000008056 0.000000252 -0.000003247 5 7 -0.000024128 0.000010008 -0.000025759 6 7 0.000004699 0.000031032 -0.000015491 7 7 0.000011332 0.000002216 0.000003926 8 7 -0.000011975 -0.000011426 0.000017252 9 7 0.000037385 0.000037496 0.000008272 10 6 0.000038368 -0.000022174 0.000025494 11 6 -0.000011801 -0.000007174 0.000006510 12 6 -0.000010667 -0.000023636 0.000002014 13 6 0.000012598 0.000026908 -0.000023569 14 6 -0.000036583 -0.000031954 -0.000009169 15 6 0.000023303 0.000007376 0.000004668 16 6 0.000002946 0.000009064 -0.000015741 17 6 0.000000933 -0.000005281 -0.000019236 18 6 0.000010041 0.000005026 0.000008080 19 6 -0.000061744 -0.000086970 -0.000009114 20 6 0.000007876 0.000001013 0.000002585 21 6 -0.000004748 -0.000005648 -0.000024859 22 6 0.000030473 -0.000008987 0.000007594 23 6 0.000014239 0.000040765 -0.000000507 24 6 0.000014040 -0.000006421 0.000019008 25 6 -0.000027175 0.000010167 0.000001719 26 6 -0.000022985 0.000000108 0.000008036 27 6 -0.000003337 0.000007987 -0.000007876 28 6 0.000003208 -0.000000812 0.000012070 29 6 -0.000009351 -0.000004034 0.000003971 30 6 -0.000000849 0.000004380 -0.000008465 31 6 0.000011043 0.000002918 0.000025292 32 1 0.000006498 0.000000427 -0.000002339 33 1 -0.000007480 -0.000005570 0.000004129 34 1 0.000016516 -0.000003116 0.000009006 35 1 0.000001978 0.000004421 -0.000002797 36 1 -0.000000057 0.000000036 -0.000003144 37 1 0.000001499 -0.000003113 -0.000002991 38 1 0.000005999 -0.000001008 -0.000006188 39 1 -0.000007090 0.000002046 0.000003683 40 1 -0.000007733 -0.000000719 0.000000615 41 1 0.000002399 -0.000004381 -0.000003389 42 1 -0.000000734 0.000002123 -0.000001293 43 1 0.000003348 0.000001520 0.000000025 44 1 0.000006570 0.000004860 -0.000003892 45 1 0.000003581 0.000002548 0.000003885 46 1 -0.000009987 -0.000004299 -0.000006183 47 1 -0.000009067 0.000001346 0.000002374 48 1 -0.000003547 0.000007018 0.000009772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086970 RMS 0.000015746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000094767 RMS 0.000010037 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= -5.07D-07 DEPred=-7.10D-07 R= 7.14D-01 Trust test= 7.14D-01 RLast= 8.00D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00389 0.00757 0.00899 Eigenvalues --- 0.01081 0.01105 0.01292 0.01583 0.01614 Eigenvalues --- 0.01773 0.01797 0.01957 0.02098 0.02099 Eigenvalues --- 0.02121 0.02159 0.02166 0.02189 0.02192 Eigenvalues --- 0.02206 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02260 0.02271 0.02277 Eigenvalues --- 0.02315 0.02380 0.02458 0.02523 0.02562 Eigenvalues --- 0.02914 0.04214 0.04424 0.04779 0.05095 Eigenvalues --- 0.05394 0.05550 0.05618 0.05730 0.05921 Eigenvalues --- 0.06902 0.08059 0.08403 0.09484 0.12650 Eigenvalues --- 0.15543 0.15660 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16098 0.16431 0.17589 Eigenvalues --- 0.18639 0.19187 0.20712 0.22016 0.22174 Eigenvalues --- 0.22433 0.22844 0.23240 0.23447 0.23668 Eigenvalues --- 0.23825 0.24496 0.24689 0.24938 0.24983 Eigenvalues --- 0.25012 0.25036 0.25194 0.25558 0.25894 Eigenvalues --- 0.26423 0.27955 0.28937 0.29540 0.30543 Eigenvalues --- 0.30901 0.32764 0.33760 0.34476 0.34505 Eigenvalues --- 0.34590 0.34642 0.34809 0.35011 0.35253 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35898 0.36045 0.36327 Eigenvalues --- 0.38363 0.40023 0.40092 0.41972 0.42597 Eigenvalues --- 0.43140 0.43506 0.44395 0.45857 0.46386 Eigenvalues --- 0.46800 0.46896 0.47007 0.47214 0.47554 Eigenvalues --- 0.47859 0.48225 0.48730 0.50362 0.52199 Eigenvalues --- 0.52797 0.53671 0.53999 0.56131 0.59856 Eigenvalues --- 0.64074 0.65228 1.27936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.57165108D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79841 0.19021 -0.00121 -0.00213 0.01472 Iteration 1 RMS(Cart)= 0.00186330 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 -0.00001 0.00000 -0.00005 -0.00005 3.27529 R2 3.24657 0.00000 0.00001 -0.00003 -0.00003 3.24654 R3 2.55981 0.00000 0.00000 -0.00002 -0.00002 2.55979 R4 2.54155 0.00001 0.00000 0.00001 0.00002 2.54156 R5 2.65414 0.00001 -0.00001 0.00006 0.00005 2.65419 R6 1.84118 0.00001 -0.00001 0.00007 0.00006 1.84124 R7 2.55557 0.00002 0.00002 -0.00006 -0.00004 2.55553 R8 2.54010 -0.00002 -0.00001 0.00000 -0.00001 2.54009 R9 2.73571 0.00001 -0.00001 0.00008 0.00007 2.73578 R10 2.49457 0.00000 0.00000 -0.00001 0.00000 2.49456 R11 2.56892 0.00001 -0.00001 0.00006 0.00005 2.56897 R12 2.49735 0.00003 0.00000 0.00002 0.00003 2.49738 R13 2.46224 0.00002 -0.00002 0.00008 0.00007 2.46231 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19182 0.00002 -0.00001 0.00005 0.00004 2.19186 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 -0.00002 -0.00001 2.04178 R18 2.93582 0.00000 -0.00002 0.00008 0.00005 2.93588 R19 2.06048 0.00000 0.00002 -0.00007 -0.00005 2.06042 R20 2.06038 0.00000 0.00001 -0.00003 -0.00002 2.06036 R21 2.95510 0.00002 -0.00006 0.00026 0.00020 2.95529 R22 2.88423 -0.00002 -0.00003 0.00003 0.00000 2.88423 R23 2.90180 -0.00001 0.00000 -0.00002 -0.00002 2.90178 R24 2.84692 0.00000 0.00000 -0.00002 -0.00002 2.84689 R25 2.06379 0.00000 0.00002 -0.00006 -0.00004 2.06375 R26 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 R27 2.06421 0.00001 0.00001 -0.00003 -0.00002 2.06419 R28 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78670 0.00001 -0.00001 0.00006 0.00005 2.78674 R32 2.71255 0.00000 0.00002 -0.00008 -0.00006 2.71250 R33 2.64613 -0.00001 -0.00002 0.00006 0.00004 2.64617 R34 2.64542 -0.00002 -0.00003 0.00007 0.00004 2.64546 R35 2.61837 0.00002 0.00001 0.00001 0.00002 2.61839 R36 2.04922 0.00000 0.00001 -0.00003 -0.00003 2.04919 R37 2.64509 -0.00002 -0.00003 0.00006 0.00003 2.64512 R38 2.04822 -0.00001 0.00000 -0.00001 -0.00001 2.04820 R39 2.64404 -0.00001 -0.00001 0.00003 0.00002 2.64406 R40 2.61934 0.00002 0.00001 0.00001 0.00002 2.61936 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63379 0.00000 0.00000 0.00002 0.00001 2.63381 R44 2.63600 -0.00002 0.00000 -0.00003 -0.00003 2.63596 R45 2.61788 -0.00001 -0.00001 0.00001 0.00000 2.61788 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61715 0.00000 -0.00001 0.00004 0.00003 2.61718 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04687 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61595 0.00001 0.00000 0.00001 0.00001 2.61596 R51 2.04731 0.00000 0.00000 -0.00002 -0.00001 2.04729 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86033 0.00003 -0.00001 0.00019 0.00018 1.86051 A3 1.91283 -0.00002 -0.00002 0.00006 0.00003 1.91287 A4 2.11303 0.00001 0.00001 0.00000 0.00001 2.11304 A5 2.25544 0.00001 0.00001 -0.00003 -0.00002 2.25542 A6 1.78834 0.00003 0.00003 -0.00004 -0.00001 1.78833 A7 1.78571 0.00001 0.00002 -0.00006 -0.00004 1.78567 A8 1.95763 0.00001 0.00002 -0.00004 -0.00002 1.95761 A9 2.00896 -0.00003 -0.00003 0.00004 0.00002 2.00898 A10 2.12271 0.00002 0.00002 -0.00004 -0.00002 2.12269 A11 2.15149 0.00001 0.00000 0.00000 0.00000 2.15149 A12 1.92891 0.00000 0.00001 -0.00001 0.00000 1.92891 A13 2.14446 -0.00001 0.00002 -0.00011 -0.00010 2.14437 A14 2.20978 0.00001 -0.00002 0.00012 0.00010 2.20988 A15 1.95443 0.00001 0.00003 -0.00008 -0.00005 1.95438 A16 1.90070 -0.00001 -0.00001 -0.00009 -0.00009 1.90061 A17 1.86032 0.00000 -0.00005 0.00019 0.00014 1.86046 A18 1.93140 0.00000 -0.00001 0.00002 0.00001 1.93142 A19 1.91783 0.00000 -0.00001 0.00007 0.00006 1.91789 A20 1.89702 0.00000 0.00004 -0.00011 -0.00007 1.89695 A21 1.91350 0.00000 0.00000 -0.00001 -0.00002 1.91348 A22 1.92949 0.00001 0.00000 0.00010 0.00010 1.92959 A23 1.86964 0.00000 -0.00002 0.00011 0.00009 1.86973 A24 1.91499 0.00000 -0.00001 0.00001 0.00000 1.91499 A25 1.90812 0.00000 0.00005 -0.00019 -0.00014 1.90798 A26 1.92753 -0.00001 -0.00001 -0.00002 -0.00004 1.92750 A27 1.94414 0.00000 0.00002 -0.00001 0.00001 1.94415 A28 1.92678 0.00001 0.00005 -0.00018 -0.00013 1.92665 A29 1.88494 -0.00001 -0.00006 0.00010 0.00004 1.88498 A30 1.91467 0.00000 -0.00006 0.00027 0.00021 1.91488 A31 1.90221 0.00000 0.00002 -0.00009 -0.00006 1.90215 A32 1.88991 0.00000 0.00003 -0.00009 -0.00007 1.88984 A33 1.92270 0.00002 -0.00002 0.00019 0.00017 1.92287 A34 1.92534 -0.00001 0.00002 -0.00011 -0.00009 1.92525 A35 1.92890 -0.00001 0.00001 -0.00012 -0.00011 1.92879 A36 1.89866 0.00000 0.00000 0.00001 0.00000 1.89866 A37 1.89668 0.00000 -0.00001 0.00005 0.00004 1.89672 A38 1.89082 0.00001 0.00000 -0.00002 -0.00002 1.89080 A39 1.98477 -0.00001 -0.00001 0.00003 0.00002 1.98479 A40 2.14644 -0.00002 -0.00004 0.00011 0.00008 2.14651 A41 2.15188 0.00003 0.00004 -0.00014 -0.00010 2.15178 A42 1.92590 0.00001 0.00000 0.00004 0.00004 1.92594 A43 2.10977 -0.00001 0.00001 -0.00008 -0.00007 2.10970 A44 2.24729 0.00000 -0.00001 0.00004 0.00003 2.24732 A45 1.99299 -0.00001 -0.00001 -0.00001 -0.00002 1.99297 A46 2.08175 0.00001 0.00001 0.00001 0.00002 2.08177 A47 2.20839 0.00000 0.00001 0.00000 0.00001 2.20840 A48 2.11328 0.00001 0.00001 0.00001 0.00002 2.11330 A49 2.09044 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07946 -0.00001 -0.00001 0.00000 -0.00001 2.07946 A51 2.10626 0.00001 0.00001 0.00000 0.00001 2.10627 A52 2.10030 -0.00001 -0.00002 0.00005 0.00003 2.10033 A53 2.07648 0.00000 0.00001 -0.00004 -0.00003 2.07645 A54 2.08791 0.00000 0.00002 -0.00005 -0.00003 2.08787 A55 2.09918 0.00000 0.00002 -0.00004 -0.00003 2.09916 A56 2.09605 -0.00001 -0.00003 0.00009 0.00006 2.09611 A57 2.09183 0.00000 0.00001 -0.00005 -0.00003 2.09180 A58 2.09280 0.00001 0.00002 -0.00005 -0.00003 2.09277 A59 2.09855 -0.00001 -0.00004 0.00010 0.00006 2.09861 A60 2.08784 0.00000 0.00003 -0.00008 -0.00005 2.08779 A61 2.09576 0.00000 -0.00003 0.00010 0.00006 2.09583 A62 2.09958 0.00000 0.00001 -0.00002 -0.00001 2.09956 A63 2.10630 0.00001 0.00000 0.00003 0.00003 2.10633 A64 2.08534 -0.00001 -0.00001 0.00001 0.00000 2.08534 A65 2.09153 0.00000 0.00002 -0.00004 -0.00003 2.09150 A66 2.09926 0.00000 -0.00001 0.00004 0.00003 2.09929 A67 2.13977 -0.00001 0.00000 -0.00001 -0.00001 2.13976 A68 2.04375 0.00001 0.00001 -0.00004 -0.00002 2.04373 A69 2.09302 0.00000 -0.00001 0.00003 0.00002 2.09305 A70 2.08883 0.00000 0.00000 0.00002 0.00002 2.08885 A71 2.10132 0.00000 0.00001 -0.00005 -0.00004 2.10128 A72 2.06886 0.00000 0.00000 -0.00001 -0.00001 2.06885 A73 2.07603 0.00000 -0.00001 0.00006 0.00004 2.07608 A74 2.13829 0.00000 0.00001 -0.00005 -0.00003 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0.00000 -0.00010 0.00036 0.00026 1.02348 D46 -3.12827 0.00001 -0.00013 0.00057 0.00044 -3.12783 D47 -1.06508 0.00000 -0.00011 0.00041 0.00031 -1.06477 D48 -0.02851 0.00000 -0.00012 -0.00008 -0.00021 -0.02871 D49 -3.13844 0.00000 -0.00010 -0.00012 -0.00022 -3.13866 D50 2.04370 0.00000 -0.00011 -0.00014 -0.00025 2.04345 D51 -1.06623 0.00000 -0.00008 -0.00018 -0.00026 -1.06649 D52 -2.13080 -0.00001 -0.00010 -0.00026 -0.00036 -2.13116 D53 1.04246 -0.00001 -0.00007 -0.00030 -0.00037 1.04209 D54 1.00672 0.00001 -0.00006 0.00042 0.00036 1.00708 D55 3.10310 0.00001 -0.00006 0.00048 0.00042 3.10352 D56 -1.08948 0.00000 -0.00004 0.00031 0.00027 -1.08921 D57 -1.13196 0.00000 -0.00009 0.00047 0.00038 -1.13158 D58 0.96442 0.00000 -0.00009 0.00053 0.00044 0.96486 D59 3.05503 -0.00001 -0.00007 0.00035 0.00029 3.05531 D60 3.08474 0.00000 -0.00010 0.00048 0.00037 3.08512 D61 -1.10206 0.00000 -0.00011 0.00054 0.00043 -1.10162 D62 0.98854 -0.00001 -0.00008 0.00037 0.00028 0.98883 D63 2.37223 -0.00001 0.00017 -0.00157 -0.00140 2.37083 D64 -0.78533 -0.00001 0.00027 -0.00175 -0.00148 -0.78681 D65 -1.76200 0.00000 0.00018 -0.00152 -0.00134 -1.76334 D66 1.36362 0.00000 0.00028 -0.00170 -0.00142 1.36220 D67 0.31208 0.00000 0.00019 -0.00153 -0.00133 0.31075 D68 -2.84548 0.00000 0.00030 -0.00171 -0.00142 -2.84690 D69 -0.01453 -0.00001 -0.00027 0.00045 0.00018 -0.01435 D70 3.13765 0.00000 -0.00014 0.00023 0.00009 3.13775 D71 3.10454 0.00000 -0.00004 0.00000 -0.00004 3.10450 D72 -0.02646 0.00000 0.00009 -0.00022 -0.00013 -0.02659 D73 2.83055 0.00001 -0.00004 0.00057 0.00053 2.83108 D74 -0.30876 0.00000 -0.00006 0.00059 0.00053 -0.30822 D75 -0.32212 0.00000 -0.00018 0.00080 0.00062 -0.32149 D76 2.82176 0.00000 -0.00019 0.00082 0.00062 2.82239 D77 3.13259 0.00000 -0.00002 0.00009 0.00008 3.13267 D78 -0.02754 0.00000 -0.00004 0.00018 0.00014 -0.02741 D79 -0.01127 0.00000 0.00000 0.00007 0.00007 -0.01120 D80 3.11178 0.00000 -0.00002 0.00015 0.00013 3.11191 D81 -3.13627 0.00000 0.00002 -0.00009 -0.00007 -3.13633 D82 -0.00119 0.00000 0.00003 -0.00013 -0.00010 -0.00129 D83 0.00757 0.00000 0.00000 -0.00007 -0.00006 0.00750 D84 -3.14055 0.00000 0.00001 -0.00010 -0.00009 -3.14064 D85 0.00735 0.00000 -0.00001 -0.00005 -0.00006 0.00729 D86 3.13923 0.00000 -0.00001 0.00003 0.00002 3.13925 D87 -3.11595 0.00000 0.00001 -0.00013 -0.00012 -3.11607 D88 0.01593 0.00000 0.00001 -0.00005 -0.00004 0.01589 D89 3.13789 0.00000 0.00003 0.00009 0.00011 3.13800 D90 0.00035 0.00000 0.00002 0.00002 0.00004 0.00039 D91 0.00599 0.00000 0.00003 0.00001 0.00003 0.00603 D92 -3.13154 0.00000 0.00002 -0.00006 -0.00004 -3.13159 D93 -3.14153 0.00000 -0.00002 -0.00008 -0.00010 3.14155 D94 0.00324 0.00000 -0.00002 -0.00003 -0.00005 0.00319 D95 -0.00400 0.00000 -0.00001 -0.00002 -0.00003 -0.00403 D96 3.14077 0.00000 -0.00001 0.00004 0.00003 3.14080 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D98 -3.13507 0.00000 0.00000 0.00008 0.00007 -3.13500 D99 3.13839 0.00000 0.00000 -0.00002 -0.00001 3.13837 D100 0.00333 0.00000 0.00000 0.00002 0.00002 0.00335 D101 -3.10981 0.00000 0.00002 -0.00001 0.00001 -3.10980 D102 0.02709 0.00000 -0.00002 0.00014 0.00012 0.02721 D103 0.00182 0.00000 -0.00001 0.00003 0.00002 0.00184 D104 3.13872 0.00000 -0.00005 0.00018 0.00013 3.13885 D105 -0.02192 -0.00001 -0.00002 -0.00013 -0.00016 -0.02207 D106 3.10884 0.00000 -0.00001 0.00006 0.00005 3.10889 D107 -3.13279 0.00000 0.00000 -0.00017 -0.00017 -3.13297 D108 -0.00203 0.00000 0.00001 0.00002 0.00003 -0.00200 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00041 0.00000 0.00000 -0.00008 -0.00008 -0.00049 D111 0.00228 0.00000 0.00004 -0.00016 -0.00012 0.00216 D112 -3.13728 0.00000 0.00004 -0.00024 -0.00019 -3.13747 D113 -3.14045 0.00000 0.00000 0.00001 0.00001 -3.14044 D114 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00064 D115 -0.00090 0.00000 -0.00001 0.00009 0.00009 -0.00081 D116 3.14022 0.00000 0.00000 0.00005 0.00005 3.14027 D117 0.00072 0.00000 0.00001 -0.00004 -0.00003 0.00068 D118 3.14120 0.00000 0.00001 -0.00002 -0.00002 3.14119 D119 -3.14039 0.00000 0.00001 0.00000 0.00000 -3.14039 D120 0.00009 0.00000 0.00001 0.00001 0.00002 0.00011 D121 3.13172 0.00000 0.00000 0.00018 0.00017 3.13189 D122 0.00077 0.00000 -0.00001 -0.00001 -0.00002 0.00074 D123 -0.00879 0.00000 0.00000 0.00016 0.00016 -0.00863 D124 -3.13974 0.00000 -0.00001 -0.00003 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009312 0.000006 NO RMS Displacement 0.001864 0.000004 NO Predicted change in Energy=-2.303358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993461 7.926302 6.677018 2 9 0 -2.006360 10.812454 2.836044 3 9 0 2.412627 9.469009 0.000448 4 8 0 1.073045 8.392921 4.471871 5 7 0 1.117597 11.169845 5.084021 6 7 0 2.152928 10.906849 5.913308 7 7 0 2.698776 12.551992 4.461050 8 7 0 -0.511614 7.358109 6.486305 9 7 0 3.790790 4.284069 11.978674 10 6 0 3.071929 11.760168 5.501170 11 6 0 1.463094 12.146016 4.227002 12 6 0 -0.104365 10.395990 5.145853 13 6 0 -0.064242 9.168841 4.193926 14 6 0 -1.365349 8.319745 4.372416 15 6 0 -1.374548 7.104864 3.433315 16 6 0 -1.499734 7.859192 5.800494 17 6 0 -2.209705 7.234455 8.040316 18 6 0 -0.891280 7.006420 7.765210 19 6 0 2.997764 4.744554 11.268473 20 6 0 0.109420 6.428468 8.681319 21 6 0 -0.108583 6.398388 10.064210 22 6 0 0.832713 5.843809 10.916423 23 6 0 2.017371 5.316230 10.389631 24 6 0 2.251103 5.348519 9.010493 25 6 0 1.300317 5.901910 8.167254 26 6 0 0.062967 9.652365 2.751872 27 6 0 1.188434 9.325239 1.997646 28 6 0 1.313824 9.799470 0.702079 29 6 0 0.353646 10.600206 0.106288 30 6 0 -0.774859 10.932685 0.847316 31 6 0 -0.898616 10.457856 2.141738 32 1 0 4.043421 11.817656 5.971397 33 1 0 0.792670 12.525502 3.469421 34 1 0 0.904039 7.945413 5.320701 35 1 0 -2.219721 8.957713 4.136401 36 1 0 -2.758307 7.020372 8.945375 37 1 0 -1.011732 6.825586 10.485775 38 1 0 0.658156 5.825969 11.985987 39 1 0 3.169756 4.939874 8.605382 40 1 0 1.475051 5.923171 7.098082 41 1 0 1.961561 8.704931 2.430584 42 1 0 0.486175 10.953721 -0.908951 43 1 0 -1.558076 11.556058 0.432959 44 1 0 -0.945969 11.044822 4.901852 45 1 0 -0.209124 10.061290 6.178202 46 1 0 -0.495658 6.482434 3.614151 47 1 0 -2.271420 6.503918 3.599605 48 1 0 -1.365816 7.427637 2.389853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904826 0.000000 3 F 8.728248 5.419676 0.000000 4 O 4.649395 4.244150 4.790206 0.000000 5 N 5.473482 3.865261 5.514768 2.843945 0.000000 6 N 5.996018 5.174760 6.090709 3.092527 1.352329 7 N 7.662186 5.273039 5.429884 4.465534 2.190560 8 N 2.553190 5.243203 7.421147 2.764041 4.376079 9 N 9.348769 12.641774 13.124818 8.978914 10.104262 10 C 7.271183 5.812923 5.995168 4.048870 2.083724 11 C 6.608286 3.968660 5.092322 3.781246 1.344157 12 C 4.097646 3.020968 5.802563 2.419263 1.447711 13 C 4.036084 2.883944 4.879573 1.404538 2.488580 14 C 2.848989 2.997488 5.891351 2.441518 3.846359 15 C 3.717155 3.808168 5.631737 2.954387 5.045760 16 C 1.733210 4.215020 7.179040 2.944367 4.280676 17 C 1.717995 6.318851 9.539322 4.985207 5.941204 18 C 2.539588 6.326609 8.790431 4.077627 5.344013 19 C 8.191444 11.531111 12.232385 7.950404 9.114101 20 C 3.986050 7.606780 9.481939 4.744164 6.036359 21 C 4.704265 8.679396 10.819636 6.053813 7.005183 22 C 6.078564 9.901530 11.610198 6.934549 7.903463 23 C 6.760503 10.171311 11.195397 6.736294 7.951345 24 C 6.292497 9.279245 9.908857 5.590643 7.112654 25 C 4.975490 7.966766 8.980988 4.462358 6.106624 26 C 5.265721 2.373817 3.622824 2.358994 2.975553 27 C 6.429758 3.622351 2.346938 2.646568 3.596290 28 C 7.600089 4.074747 1.344938 4.030842 4.595416 29 C 7.843939 3.614726 2.351640 4.944488 5.068130 30 C 6.924301 2.342240 3.608268 4.796097 4.646214 31 C 5.600527 1.354584 4.065374 3.685231 3.637180 32 H 8.072065 6.887722 6.620261 4.774989 3.125306 33 H 6.765804 3.342195 4.898998 4.261659 2.133147 34 H 4.126799 4.781618 5.736051 0.974340 3.240153 35 H 2.849072 2.275196 6.231066 3.357654 4.114512 36 H 2.453864 7.229747 10.618196 6.047758 6.866645 37 H 4.432319 8.683478 11.342663 6.555141 7.251591 38 H 6.777231 10.755749 12.649231 7.951308 8.741008 39 H 7.114955 9.724435 9.753522 5.779761 7.444721 40 H 4.915020 7.361404 7.989269 3.627431 5.631323 41 H 6.571963 4.511147 2.587052 2.248035 3.718710 42 H 8.878066 4.500853 2.596650 5.987935 6.030019 43 H 7.363676 2.555136 4.506586 5.765505 5.379662 44 H 4.131416 2.333664 6.147122 3.360637 2.075361 45 H 3.543941 3.868375 6.737137 2.709055 2.046049 46 H 4.207723 4.651531 5.516937 2.616576 5.170583 47 H 3.466265 4.383693 6.609538 3.938861 5.954814 48 H 4.612774 3.473668 4.914579 3.348823 5.237366 6 7 8 9 10 6 N 0.000000 7 N 2.261305 0.000000 8 N 4.474558 6.433094 0.000000 9 N 9.128662 11.227900 7.624075 0.000000 10 C 1.320066 1.359441 5.761111 9.918007 0.000000 11 C 2.203414 1.321555 5.650485 11.283475 2.088237 12 C 2.438306 3.602069 3.345353 9.960685 3.475064 13 C 3.300422 4.376224 2.955317 9.966171 4.273105 14 C 4.630953 5.868295 2.474295 10.036314 5.727131 15 C 5.748786 6.878911 3.182693 10.375970 6.761585 16 C 4.758454 6.437700 1.302998 8.884878 6.017251 17 C 6.086313 8.073446 2.305158 7.760244 7.404390 18 C 5.283000 7.386431 1.379649 6.861943 6.590222 19 C 8.207644 10.362746 6.481939 1.159881 9.082187 20 C 5.647451 7.874833 2.463331 5.387345 6.878723 21 C 6.532277 8.783138 3.726245 4.831214 7.725650 22 C 7.239371 9.494933 4.870961 3.508758 8.327205 23 C 7.163160 9.379160 5.079467 2.595271 8.156805 24 C 6.363743 8.531581 4.247655 3.509101 7.355157 25 C 5.554875 7.740493 2.868658 4.831851 6.675762 26 C 3.992035 4.275116 4.420379 11.307040 4.588608 27 C 4.331760 4.331446 5.187275 11.480704 4.663809 28 C 5.393263 4.860487 6.538329 12.795179 5.474171 29 C 6.087112 5.317242 7.208640 13.880242 6.151369 30 C 5.851229 5.267577 6.681698 13.746140 6.094331 31 C 4.872192 4.765065 5.351025 12.524835 5.361626 32 H 2.099263 2.151387 6.395392 9.638783 1.080839 33 H 3.231551 2.148783 6.124108 12.219547 3.147819 34 H 3.268181 5.018033 1.925521 8.128184 4.391431 35 H 5.106524 6.100480 3.316386 10.930253 6.141491 36 H 6.958330 8.971497 3.347942 7.718739 8.265583 37 H 6.897770 9.102578 4.065643 5.634916 8.116198 38 H 8.057736 10.297000 5.827719 3.491547 9.115583 39 H 6.624650 8.679957 4.887825 3.492114 7.494138 40 H 5.167228 7.238281 2.525896 5.645307 6.258648 41 H 4.124855 4.412047 4.937549 10.679706 4.471677 42 H 7.023068 6.023868 8.283347 14.882729 6.958890 43 H 6.650357 5.944593 7.440488 14.655911 6.867705 44 H 3.262704 3.968632 4.036212 10.873181 4.124852 45 H 2.522782 4.196200 2.737447 9.111590 3.756310 46 H 5.645934 6.910947 3.002721 9.652549 6.644019 47 H 6.656867 7.875541 3.487061 10.577661 7.732754 48 H 6.074637 6.860742 4.185142 11.332171 6.938638 11 12 13 14 15 11 C 0.000000 12 C 2.522658 0.000000 13 C 3.346255 1.553599 0.000000 14 C 4.760419 2.549329 1.563874 0.000000 15 C 5.839124 3.921436 2.560358 1.535555 0.000000 16 C 5.443445 2.968326 2.521286 1.506511 2.487612 17 C 7.221789 4.775529 4.810362 3.917178 4.683881 18 C 6.669141 4.355394 4.256070 3.668871 4.359880 19 C 10.330497 8.890917 8.888161 8.909228 9.277816 20 C 7.373176 5.318501 5.260846 4.931380 5.495563 21 C 8.341366 6.338065 6.491349 6.137392 6.787528 22 C 9.212141 7.409450 7.553299 7.333877 7.903111 23 C 9.215812 7.602824 7.586994 7.527998 7.943214 24 C 8.349174 6.779427 6.569246 6.589283 6.880044 25 C 7.385184 5.594529 5.321860 5.229961 5.568858 26 C 3.217866 2.512395 1.526269 2.538135 3.003427 27 C 3.605863 3.567778 2.533239 3.629374 3.682403 28 C 4.237174 4.702576 3.806541 4.779009 4.684859 29 C 4.538799 5.064454 4.351117 5.133741 5.125737 30 C 4.231180 4.383494 3.849145 4.427467 4.658243 31 C 3.574337 3.107953 2.563048 3.124946 3.624533 32 H 3.131904 4.461702 5.200819 6.636784 7.616210 33 H 1.080466 2.854806 3.539262 4.812571 5.837932 34 H 4.376504 2.655707 1.924569 2.487869 3.075827 35 H 4.872023 2.749976 2.166559 1.092089 2.154460 36 H 8.145888 5.733635 5.869427 4.953852 5.683724 37 H 8.579276 6.487362 6.780557 6.303230 7.067306 38 H 10.039560 8.261596 8.509575 8.263168 8.883448 39 H 8.602987 7.242749 6.914032 7.064609 7.217213 40 H 6.853250 5.129509 4.619298 4.608762 4.790316 41 H 3.913650 3.807941 2.725520 3.871357 3.833446 42 H 5.362272 6.109047 5.433977 6.185371 6.093543 43 H 4.885722 5.066597 4.698427 5.101979 5.371122 44 H 2.733429 1.090329 2.190413 2.807531 4.226529 45 H 3.309014 1.090295 2.180552 2.762372 4.199175 46 H 6.023990 4.220799 2.781913 2.169571 1.092048 47 H 6.795108 4.715425 3.510935 2.171504 1.092322 48 H 5.800082 4.242395 2.824990 2.174032 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431287 0.000000 18 C 2.226555 1.365989 0.000000 19 C 7.734808 6.613496 5.702065 0.000000 20 C 3.596595 2.537487 1.474681 4.227465 0.000000 21 C 4.716834 3.034776 2.503541 3.719517 1.400292 22 C 5.972839 4.411598 3.775441 2.453517 2.420882 23 C 6.316396 5.202599 4.266682 1.435391 2.792074 24 C 5.538623 4.939312 3.764829 2.453722 2.421043 25 C 4.156055 3.756600 2.486902 3.719994 1.399915 26 C 3.866730 6.243314 5.748493 10.258271 6.749371 27 C 4.882335 7.241035 6.554916 10.497837 7.363901 28 C 6.137966 8.534886 7.908947 11.833702 8.745428 29 C 6.585754 8.991543 8.551271 12.879224 9.539088 30 C 5.874161 8.214313 7.955273 12.693548 9.079731 31 C 4.527792 6.848540 6.598175 11.450803 7.747143 32 H 6.813605 8.024197 7.121589 8.898381 7.201624 33 H 5.697672 7.609370 7.193730 11.235248 8.050126 34 H 2.452705 4.194898 3.174981 7.071433 3.771776 35 H 2.119985 4.267349 4.329036 9.789755 5.698970 36 H 3.489685 1.079781 2.208794 6.611239 2.940057 37 H 4.822691 2.753649 2.729227 4.584688 2.161191 38 H 6.859359 5.077083 4.648567 2.675452 3.403667 39 H 6.180125 5.875628 4.633413 2.675777 3.404017 40 H 3.779054 4.023020 2.686636 4.593469 2.151025 41 H 4.904297 7.143588 6.283461 9.739947 6.905388 42 H 7.650922 10.059329 9.629104 13.897895 10.610991 43 H 6.517719 8.773412 8.654810 13.585309 9.854347 44 H 3.355958 5.095672 4.950808 9.786739 6.058790 45 H 2.580228 3.932020 3.509439 8.028865 4.423173 46 H 2.771953 4.805667 4.202663 8.591442 5.103452 47 H 2.697439 4.500823 4.416963 9.469487 5.612299 48 H 3.440443 5.716398 5.412677 10.250349 6.538899 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407622 1.399736 0.000000 24 C 2.789383 2.426872 1.399176 0.000000 25 C 2.414525 2.789257 2.407518 1.386104 0.000000 26 C 8.005503 9.041985 8.997617 7.904515 6.702486 27 C 8.678603 9.580786 9.337274 8.131641 7.056611 28 C 10.061813 10.964102 10.697807 9.472022 8.421401 29 C 10.818001 11.819976 11.680562 10.510253 9.378132 30 C 10.293439 11.395958 11.419145 10.342959 9.121214 31 C 8.936946 10.063897 10.147267 9.121724 7.867579 32 H 7.959819 8.393377 8.117525 7.368734 6.880586 33 H 9.046823 10.005221 10.067909 9.183658 8.136296 34 H 5.091126 5.977786 5.817745 4.708821 3.526443 35 H 6.793082 8.061169 8.385477 7.534674 6.162498 36 H 2.942736 4.262013 5.272293 5.281431 4.281222 37 H 1.084386 2.133383 3.385685 3.873535 3.402101 38 H 2.146807 1.083861 2.157695 3.408665 3.873094 39 H 3.873364 3.408779 2.157123 1.083988 2.147620 40 H 3.395827 3.872806 3.390691 2.142381 1.083565 41 H 8.238803 9.026060 8.650597 7.392194 6.418999 42 H 11.896010 12.886844 12.719427 11.529468 10.419267 43 H 11.021052 12.175741 12.282287 11.252443 9.997956 44 H 6.995749 8.147963 8.468403 7.716868 6.492934 45 H 5.341162 6.428321 6.723764 6.023686 4.851308 46 H 6.462210 7.449536 7.320005 6.160436 4.928822 47 H 6.817632 7.975412 8.118422 7.146038 5.829506 48 H 7.844472 8.946755 8.938704 7.825452 6.543277 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405812 1.385320 0.000000 29 C 2.825245 2.428920 1.384951 0.000000 30 C 2.443052 2.785976 2.380729 1.390392 0.000000 31 C 1.394891 2.378941 2.720474 2.394051 1.384307 32 H 5.558582 5.491246 6.268132 7.035348 7.089090 33 H 3.049961 3.544634 3.919315 3.900022 3.445235 34 H 3.196869 3.609362 4.993708 5.877157 5.635039 35 H 2.758647 4.040405 4.998907 5.055869 4.099539 36 H 7.297017 8.316255 9.605080 10.031397 9.209713 37 H 8.304151 9.117967 10.486797 11.128601 10.479707 38 H 10.013213 10.596840 11.981034 12.806768 12.337020 39 H 8.131623 8.174303 9.461625 10.592660 10.566994 40 H 5.898339 6.137643 7.480677 8.486306 8.320420 41 H 2.146046 1.081639 2.145998 3.402913 3.867508 42 H 3.908230 3.404913 2.147724 1.083165 2.162204 43 H 3.410159 3.868865 3.377253 2.162186 1.083381 44 H 2.753054 3.993376 4.929063 4.988399 4.059694 45 H 3.461357 4.469003 5.689978 6.121706 5.431181 46 H 3.332273 3.678422 4.770441 5.475624 5.247671 47 H 4.010079 4.743070 5.666595 5.989475 5.424829 48 H 2.668687 3.206074 3.956595 4.270411 3.874792 31 32 33 34 35 31 C 0.000000 32 H 6.398365 0.000000 33 H 2.983010 4.162728 0.000000 34 H 4.434833 5.027264 4.941342 0.000000 35 H 2.823904 7.125548 4.716829 3.490731 0.000000 36 H 7.846287 8.838664 8.538264 5.235144 5.212446 37 H 9.101052 8.417538 9.218141 5.621581 6.805861 38 H 10.990321 9.139782 10.836684 6.998466 8.927821 39 H 9.422233 7.416539 9.464163 4.995584 8.072254 40 H 7.124816 6.527702 7.564627 2.752198 5.624174 41 H 3.367015 5.153693 4.128226 3.169857 4.522923 42 H 3.386773 7.793560 4.662036 6.930592 6.063127 43 H 2.135617 7.881592 3.960546 6.556584 4.572161 44 H 2.822234 5.160931 2.695763 3.633772 2.562105 45 H 4.114087 4.605619 3.796502 2.539956 3.070722 46 H 4.258445 7.390834 6.180566 2.647975 3.061396 47 H 4.432109 8.587108 6.757593 3.888910 2.512356 48 H 3.076047 7.833234 5.640280 3.743021 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336942 0.000000 38 H 4.726959 2.457315 0.000000 39 H 6.291740 4.957482 4.303694 0.000000 40 H 4.747384 4.298244 4.956650 2.472014 0.000000 41 H 8.219330 8.789682 10.064442 7.332361 5.455310 42 H 11.095298 12.211675 13.878143 11.571106 9.507728 43 H 9.719785 11.123622 13.085032 11.528867 9.238676 44 H 5.985887 6.999033 8.943970 8.241705 6.075859 45 H 4.837640 5.446939 7.240199 6.598252 4.561431 46 H 5.816434 6.899515 8.476430 6.381782 4.041565 47 H 5.392683 7.007825 8.909176 7.557144 5.158745 48 H 6.714146 8.125995 9.937182 8.086605 5.700996 41 42 43 44 45 41 H 0.000000 42 H 4.287927 0.000000 43 H 4.950483 2.518431 0.000000 44 H 4.476157 5.985380 4.539498 0.000000 45 H 4.538306 7.176881 6.087842 1.771819 0.000000 46 H 3.518273 6.435437 6.081971 4.761968 4.411878 47 H 4.912147 6.908846 6.005050 4.906371 4.853568 48 H 3.564347 5.171581 4.572774 4.423849 4.756643 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774679 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318779 0.0729781 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4608560581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4183988113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000929 0.000420 -0.000206 Rot= 1.000000 -0.000006 -0.000005 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2963 2756. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752749 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008652 0.000037368 0.000012159 2 9 -0.000002445 0.000017083 0.000000487 3 9 -0.000008538 0.000003066 -0.000000435 4 8 -0.000033204 -0.000009653 0.000004520 5 7 -0.000064941 0.000010335 0.000013341 6 7 0.000029602 0.000014352 -0.000028935 7 7 -0.000005684 -0.000020796 0.000013050 8 7 -0.000023902 0.000014975 0.000003058 9 7 -0.000057533 -0.000058633 -0.000021347 10 6 0.000039177 0.000003302 0.000024265 11 6 0.000005629 -0.000013865 0.000009964 12 6 0.000014909 -0.000033088 -0.000021829 13 6 -0.000020605 0.000031805 -0.000005288 14 6 0.000014752 -0.000014724 0.000009986 15 6 0.000017534 0.000015200 0.000016831 16 6 0.000037901 -0.000044187 -0.000023586 17 6 -0.000011188 -0.000026140 -0.000012011 18 6 0.000015254 0.000012584 0.000013751 19 6 0.000110970 0.000105805 0.000034897 20 6 0.000011918 -0.000002295 0.000005164 21 6 0.000015014 -0.000002742 -0.000036505 22 6 0.000022804 -0.000018030 -0.000029171 23 6 -0.000049105 -0.000051633 0.000000475 24 6 -0.000020528 -0.000005324 0.000024108 25 6 -0.000032088 0.000021398 0.000012207 26 6 -0.000004472 -0.000025845 -0.000001305 27 6 0.000002993 -0.000000778 -0.000001818 28 6 -0.000006810 -0.000002419 0.000012518 29 6 0.000013737 -0.000000283 -0.000007220 30 6 0.000004603 -0.000002330 0.000001935 31 6 -0.000005448 -0.000008502 0.000018803 32 1 0.000007166 0.000003730 -0.000002673 33 1 -0.000000553 0.000001655 -0.000005857 34 1 -0.000000368 0.000019835 -0.000025683 35 1 0.000003796 0.000013832 -0.000008587 36 1 0.000001364 -0.000000769 0.000000723 37 1 -0.000004006 0.000005550 -0.000002030 38 1 0.000008924 -0.000006525 -0.000001278 39 1 -0.000004861 -0.000003181 0.000007162 40 1 -0.000007461 0.000005275 -0.000005505 41 1 -0.000000172 0.000002885 0.000000369 42 1 -0.000000251 -0.000000011 0.000002814 43 1 -0.000002243 0.000002185 0.000001709 44 1 -0.000011815 0.000017872 -0.000018165 45 1 0.000011783 -0.000005786 0.000010408 46 1 -0.000007117 0.000003099 -0.000002434 47 1 -0.000012999 -0.000008086 0.000003408 48 1 -0.000000145 0.000002430 0.000003548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110970 RMS 0.000022302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135122 RMS 0.000014004 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= 6.68D-08 DEPred=-2.30D-07 R=-2.90D-01 Trust test=-2.90D-01 RLast= 6.99D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00190 0.00296 0.00340 0.00733 0.00901 Eigenvalues --- 0.01078 0.01103 0.01298 0.01615 0.01638 Eigenvalues --- 0.01797 0.01857 0.01988 0.02093 0.02104 Eigenvalues --- 0.02155 0.02163 0.02183 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02380 0.02456 0.02504 0.02540 0.02903 Eigenvalues --- 0.03485 0.04417 0.04663 0.05079 0.05343 Eigenvalues --- 0.05533 0.05613 0.05720 0.05903 0.06304 Eigenvalues --- 0.06912 0.08205 0.08427 0.09487 0.12635 Eigenvalues --- 0.15123 0.15658 0.15948 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16025 0.16137 0.16473 0.17498 Eigenvalues --- 0.18662 0.19137 0.20548 0.22014 0.22351 Eigenvalues --- 0.22497 0.22836 0.23229 0.23466 0.23683 Eigenvalues --- 0.23941 0.24491 0.24746 0.24941 0.24977 Eigenvalues --- 0.25016 0.25036 0.25218 0.25740 0.25893 Eigenvalues --- 0.26440 0.28094 0.28929 0.29640 0.30593 Eigenvalues --- 0.31067 0.32748 0.33783 0.34503 0.34581 Eigenvalues --- 0.34603 0.34677 0.34871 0.35021 0.35263 Eigenvalues --- 0.35382 0.35502 0.35540 0.35562 0.35566 Eigenvalues --- 0.35607 0.35794 0.35901 0.36047 0.36408 Eigenvalues --- 0.38006 0.40102 0.40158 0.41990 0.42597 Eigenvalues --- 0.43173 0.43511 0.44590 0.45856 0.46469 Eigenvalues --- 0.46803 0.46959 0.47044 0.47332 0.47563 Eigenvalues --- 0.47838 0.48221 0.49369 0.50417 0.52349 Eigenvalues --- 0.52787 0.53712 0.54002 0.56201 0.60037 Eigenvalues --- 0.64002 0.65967 1.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.28115133D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41325 0.52456 0.08079 -0.00065 -0.01796 Iteration 1 RMS(Cart)= 0.00042392 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27529 0.00000 0.00003 -0.00002 0.00000 3.27530 R2 3.24654 0.00000 0.00002 -0.00002 0.00000 3.24654 R3 2.55979 0.00001 0.00001 0.00000 0.00001 2.55981 R4 2.54156 -0.00001 -0.00002 0.00000 -0.00002 2.54154 R5 2.65419 -0.00004 -0.00005 0.00000 -0.00005 2.65414 R6 1.84124 -0.00003 -0.00004 0.00001 -0.00003 1.84120 R7 2.55553 0.00004 0.00003 0.00000 0.00003 2.55556 R8 2.54009 -0.00001 0.00001 -0.00001 -0.00001 2.54008 R9 2.73578 0.00000 -0.00005 0.00003 -0.00002 2.73576 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 -0.00001 -0.00004 0.00003 -0.00001 2.56896 R12 2.49738 0.00001 -0.00002 0.00002 0.00001 2.49738 R13 2.46231 -0.00002 -0.00004 0.00003 -0.00001 2.46230 R14 2.60716 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19186 -0.00003 -0.00002 0.00001 -0.00001 2.19185 R16 2.04249 0.00000 0.00000 0.00000 0.00001 2.04250 R17 2.04178 0.00001 0.00001 0.00000 0.00001 2.04179 R18 2.93588 -0.00002 -0.00003 0.00000 -0.00003 2.93585 R19 2.06042 0.00002 0.00004 -0.00001 0.00003 2.06045 R20 2.06036 0.00001 0.00001 0.00001 0.00002 2.06038 R21 2.95529 -0.00004 -0.00013 0.00008 -0.00005 2.95524 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90178 -0.00002 0.00001 -0.00004 -0.00003 2.90175 R24 2.84689 -0.00001 0.00002 -0.00004 -0.00002 2.84687 R25 2.06375 0.00001 0.00003 -0.00002 0.00001 2.06376 R26 2.06367 -0.00001 0.00000 -0.00001 -0.00001 2.06366 R27 2.06419 0.00001 0.00001 0.00001 0.00002 2.06421 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 -0.00001 0.00001 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 -0.00001 -0.00003 0.00003 0.00000 2.78674 R32 2.71250 0.00003 0.00004 -0.00001 0.00003 2.71253 R33 2.64617 -0.00003 -0.00003 -0.00001 -0.00004 2.64613 R34 2.64546 -0.00004 -0.00003 -0.00002 -0.00005 2.64540 R35 2.61839 0.00001 -0.00001 0.00003 0.00002 2.61841 R36 2.04919 0.00001 0.00002 -0.00001 0.00001 2.04920 R37 2.64512 -0.00004 -0.00002 -0.00002 -0.00004 2.64507 R38 2.04820 0.00000 0.00001 -0.00001 0.00000 2.04820 R39 2.64406 -0.00002 -0.00001 -0.00002 -0.00003 2.64403 R40 2.61936 0.00002 -0.00001 0.00003 0.00002 2.61938 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63381 0.00000 -0.00001 0.00001 0.00000 2.63380 R44 2.63596 0.00000 0.00002 -0.00003 -0.00001 2.63595 R45 2.61788 -0.00001 0.00000 -0.00002 -0.00001 2.61786 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61718 -0.00001 -0.00002 0.00001 -0.00001 2.61717 R48 2.62746 0.00001 0.00002 -0.00001 0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61596 0.00000 -0.00001 0.00001 0.00000 2.61596 R51 2.04729 0.00000 0.00001 -0.00001 0.00000 2.04730 A1 1.56335 0.00000 0.00001 -0.00002 0.00000 1.56334 A2 1.86051 -0.00001 -0.00013 0.00014 0.00001 1.86052 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11304 0.00002 0.00001 0.00003 0.00004 2.11308 A5 2.25542 0.00001 0.00002 0.00001 0.00002 2.25545 A6 1.78833 0.00003 0.00003 0.00006 0.00009 1.78842 A7 1.78567 0.00003 0.00004 0.00002 0.00006 1.78573 A8 1.95761 0.00001 0.00002 0.00000 0.00002 1.95763 A9 2.00898 -0.00003 -0.00004 -0.00006 -0.00009 2.00889 A10 2.12269 0.00002 0.00003 0.00004 0.00007 2.12276 A11 2.15149 0.00001 0.00001 0.00001 0.00002 2.15152 A12 1.92891 0.00000 0.00000 0.00001 0.00001 1.92892 A13 2.14437 0.00000 0.00006 -0.00007 -0.00001 2.14435 A14 2.20988 0.00000 -0.00006 0.00007 0.00001 2.20988 A15 1.95438 0.00004 0.00004 0.00003 0.00006 1.95445 A16 1.90061 -0.00001 0.00006 -0.00008 -0.00002 1.90059 A17 1.86046 -0.00002 -0.00010 0.00004 -0.00006 1.86041 A18 1.93142 -0.00001 -0.00002 -0.00002 -0.00004 1.93138 A19 1.91789 -0.00001 -0.00004 0.00003 -0.00001 1.91788 A20 1.89695 0.00001 0.00005 0.00001 0.00005 1.89701 A21 1.91348 0.00001 0.00002 0.00000 0.00002 1.91350 A22 1.92959 -0.00001 -0.00007 0.00001 -0.00006 1.92953 A23 1.86973 -0.00001 -0.00006 0.00003 -0.00003 1.86970 A24 1.91499 -0.00001 0.00000 -0.00001 -0.00001 1.91499 A25 1.90798 0.00001 0.00009 -0.00004 0.00005 1.90804 A26 1.92750 0.00001 0.00001 0.00001 0.00002 1.92752 A27 1.94415 0.00001 -0.00001 0.00002 0.00000 1.94416 A28 1.92665 0.00000 0.00009 -0.00011 -0.00002 1.92663 A29 1.88498 -0.00001 -0.00003 -0.00003 -0.00007 1.88491 A30 1.91488 -0.00001 -0.00013 0.00011 -0.00002 1.91486 A31 1.90215 0.00000 0.00004 0.00000 0.00004 1.90219 A32 1.88984 0.00001 0.00005 0.00001 0.00006 1.88990 A33 1.92287 0.00000 -0.00012 0.00013 0.00001 1.92288 A34 1.92525 0.00000 0.00006 -0.00005 0.00001 1.92526 A35 1.92879 0.00000 0.00007 -0.00009 -0.00002 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89672 0.00000 -0.00003 0.00002 -0.00001 1.89671 A38 1.89080 0.00000 0.00002 -0.00001 0.00001 1.89081 A39 1.98479 0.00000 -0.00002 0.00001 -0.00001 1.98478 A40 2.14651 -0.00001 -0.00004 0.00001 -0.00003 2.14648 A41 2.15178 0.00002 0.00006 -0.00002 0.00004 2.15183 A42 1.92594 0.00000 -0.00003 0.00003 0.00000 1.92595 A43 2.10970 0.00000 0.00005 -0.00004 0.00001 2.10971 A44 2.24732 0.00000 -0.00001 0.00001 -0.00001 2.24732 A45 1.99297 0.00000 0.00001 -0.00003 -0.00002 1.99295 A46 2.08177 0.00000 -0.00001 0.00002 0.00000 2.08177 A47 2.20840 0.00001 0.00000 0.00002 0.00001 2.20841 A48 2.11330 0.00001 -0.00001 0.00004 0.00003 2.11333 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07946 -0.00001 0.00000 -0.00004 -0.00003 2.07943 A51 2.10627 0.00001 0.00000 0.00002 0.00002 2.10628 A52 2.10033 -0.00001 -0.00002 -0.00001 -0.00003 2.10030 A53 2.07645 0.00000 0.00002 -0.00001 0.00001 2.07646 A54 2.08787 0.00001 0.00002 0.00000 0.00003 2.08790 A55 2.09916 0.00000 0.00002 0.00000 0.00002 2.09918 A56 2.09611 -0.00002 -0.00004 -0.00001 -0.00005 2.09606 A57 2.09180 0.00001 0.00002 0.00000 0.00003 2.09183 A58 2.09277 0.00001 0.00002 0.00001 0.00003 2.09280 A59 2.09861 -0.00003 -0.00005 -0.00001 -0.00006 2.09855 A60 2.08779 0.00001 0.00004 0.00000 0.00004 2.08783 A61 2.09583 -0.00001 -0.00005 0.00000 -0.00005 2.09578 A62 2.09956 0.00000 0.00001 0.00000 0.00001 2.09957 A63 2.10633 0.00000 -0.00002 0.00002 0.00000 2.10633 A64 2.08534 -0.00001 0.00000 -0.00004 -0.00004 2.08530 A65 2.09150 0.00001 0.00002 0.00002 0.00003 2.09154 A66 2.09929 -0.00002 -0.00002 -0.00001 -0.00003 2.09926 A67 2.13976 0.00001 0.00000 0.00000 0.00001 2.13976 A68 2.04373 0.00001 0.00002 0.00000 0.00002 2.04375 A69 2.09305 0.00000 -0.00001 0.00001 0.00000 2.09304 A70 2.08885 0.00000 -0.00002 0.00001 0.00000 2.08885 A71 2.10128 0.00000 0.00003 -0.00003 0.00000 2.10129 A72 2.06885 0.00000 0.00001 0.00000 0.00001 2.06887 A73 2.07608 -0.00001 -0.00003 0.00002 -0.00001 2.07607 A74 2.13825 0.00000 0.00002 -0.00002 0.00000 2.13825 A75 2.06200 0.00000 -0.00002 0.00002 0.00000 2.06200 A76 2.10259 0.00000 0.00000 -0.00001 -0.00001 2.10258 A77 2.11859 0.00000 0.00002 -0.00001 0.00001 2.11860 A78 2.08162 0.00000 0.00002 -0.00001 0.00001 2.08163 A79 2.11826 0.00000 0.00002 -0.00001 0.00000 2.11826 A80 2.08331 0.00000 -0.00003 0.00002 -0.00001 2.08330 A81 2.08370 0.00002 0.00003 0.00000 0.00003 2.08373 A82 2.05172 -0.00001 -0.00001 0.00000 -0.00001 2.05171 A83 2.14772 -0.00001 -0.00002 0.00000 -0.00002 2.14770 A84 3.14171 -0.00001 -0.00021 0.00003 -0.00018 3.14152 A85 3.13980 0.00014 0.00185 0.00034 0.00219 3.14199 D1 0.00066 -0.00002 -0.00025 -0.00025 -0.00050 0.00016 D2 3.12760 -0.00001 -0.00012 -0.00010 -0.00022 3.12738 D3 0.00768 0.00002 0.00027 0.00023 0.00050 0.00818 D4 -3.11325 0.00001 0.00006 0.00015 0.00021 -3.11304 D5 1.26529 -0.00001 -0.00032 0.00008 -0.00023 1.26505 D6 -0.84818 0.00000 -0.00029 0.00009 -0.00020 -0.84839 D7 -2.94929 0.00000 -0.00023 0.00005 -0.00018 -2.94947 D8 0.00491 0.00001 0.00014 -0.00008 0.00006 0.00497 D9 3.08691 0.00000 -0.00007 0.00006 -0.00001 3.08690 D10 -0.00592 0.00000 -0.00012 0.00007 -0.00005 -0.00597 D11 -3.13994 0.00000 -0.00013 0.00005 -0.00008 -3.14002 D12 -3.08161 0.00000 0.00011 -0.00009 0.00003 -3.08159 D13 0.06755 0.00000 0.00011 -0.00011 -0.00001 0.06754 D14 -1.58240 0.00000 -0.00023 0.00031 0.00008 -1.58233 D15 2.55915 0.00000 -0.00028 0.00037 0.00009 2.55924 D16 0.51552 0.00000 -0.00032 0.00039 0.00007 0.51559 D17 1.48670 0.00000 -0.00049 0.00048 -0.00001 1.48669 D18 -0.65493 0.00000 -0.00054 0.00055 0.00001 -0.65492 D19 -2.69856 0.00000 -0.00058 0.00056 -0.00002 -2.69857 D20 -0.00250 -0.00001 -0.00012 0.00007 -0.00005 -0.00255 D21 3.13209 0.00000 -0.00008 0.00004 -0.00003 3.13205 D22 -0.00088 0.00000 0.00005 -0.00003 0.00002 -0.00086 D23 -3.13534 0.00000 0.00001 0.00000 0.00001 -3.13533 D24 0.00404 0.00000 0.00004 -0.00003 0.00002 0.00405 D25 3.13770 0.00000 0.00005 0.00000 0.00005 3.13776 D26 -0.00883 0.00001 0.00016 0.00019 0.00035 -0.00847 D27 -3.13571 0.00000 0.00003 0.00004 0.00007 -3.13564 D28 0.01514 0.00000 0.00005 -0.00001 0.00004 0.01519 D29 -3.13612 0.00000 -0.00005 -0.00011 -0.00015 -3.13628 D30 0.95363 0.00000 -0.00099 0.00063 -0.00036 0.95327 D31 3.07589 -0.00002 -0.00106 0.00063 -0.00043 3.07547 D32 -1.09112 0.00000 -0.00098 0.00061 -0.00037 -1.09149 D33 3.07767 0.00000 -0.00089 0.00053 -0.00037 3.07731 D34 -1.08325 -0.00001 -0.00096 0.00053 -0.00043 -1.08368 D35 1.03293 0.00000 -0.00088 0.00051 -0.00037 1.03255 D36 -1.11047 0.00000 -0.00087 0.00054 -0.00033 -1.11080 D37 1.01179 -0.00001 -0.00094 0.00055 -0.00039 1.01140 D38 3.12797 0.00000 -0.00086 0.00052 -0.00034 3.12763 D39 -1.04274 0.00001 -0.00007 0.00021 0.00014 -1.04260 D40 1.08914 0.00000 -0.00018 0.00029 0.00011 1.08925 D41 -3.13099 0.00000 -0.00009 0.00022 0.00013 -3.13085 D42 3.12787 0.00001 -0.00005 0.00021 0.00016 3.12803 D43 -1.02344 0.00000 -0.00016 0.00029 0.00013 -1.02331 D44 1.03962 0.00001 -0.00007 0.00022 0.00015 1.03978 D45 1.02348 0.00000 -0.00018 0.00026 0.00008 1.02356 D46 -3.12783 -0.00001 -0.00029 0.00034 0.00005 -3.12778 D47 -1.06477 -0.00001 -0.00020 0.00027 0.00007 -1.06469 D48 -0.02871 -0.00001 0.00010 -0.00004 0.00006 -0.02865 D49 -3.13866 0.00000 0.00011 0.00010 0.00021 -3.13845 D50 2.04345 0.00000 0.00013 -0.00004 0.00010 2.04355 D51 -1.06649 0.00001 0.00014 0.00010 0.00024 -1.06625 D52 -2.13116 0.00001 0.00021 -0.00007 0.00014 -2.13102 D53 1.04209 0.00001 0.00022 0.00007 0.00029 1.04237 D54 1.00708 0.00000 -0.00023 0.00023 0.00000 1.00708 D55 3.10352 0.00000 -0.00027 0.00028 0.00001 3.10353 D56 -1.08921 0.00000 -0.00016 0.00018 0.00001 -1.08920 D57 -1.13158 0.00000 -0.00025 0.00027 0.00003 -1.13156 D58 0.96486 0.00000 -0.00029 0.00033 0.00004 0.96490 D59 3.05531 0.00000 -0.00018 0.00022 0.00004 3.05536 D60 3.08512 0.00000 -0.00026 0.00020 -0.00006 3.08506 D61 -1.10162 0.00000 -0.00029 0.00025 -0.00005 -1.10167 D62 0.98883 0.00000 -0.00019 0.00015 -0.00004 0.98878 D63 2.37083 -0.00001 0.00076 -0.00134 -0.00058 2.37025 D64 -0.78681 0.00000 0.00090 -0.00117 -0.00027 -0.78708 D65 -1.76334 -0.00001 0.00072 -0.00131 -0.00059 -1.76393 D66 1.36220 0.00000 0.00086 -0.00114 -0.00028 1.36192 D67 0.31075 0.00000 0.00072 -0.00124 -0.00052 0.31023 D68 -2.84690 0.00000 0.00086 -0.00107 -0.00021 -2.84711 D69 -0.01435 -0.00002 -0.00024 -0.00018 -0.00042 -0.01476 D70 3.13775 -0.00001 -0.00013 -0.00007 -0.00020 3.13754 D71 3.10450 0.00000 -0.00001 -0.00009 -0.00010 3.10440 D72 -0.02659 0.00000 0.00010 0.00001 0.00011 -0.02648 D73 2.83108 0.00001 -0.00029 0.00055 0.00027 2.83135 D74 -0.30822 0.00001 -0.00029 0.00051 0.00022 -0.30800 D75 -0.32149 0.00000 -0.00040 0.00045 0.00004 -0.32145 D76 2.82239 0.00000 -0.00041 0.00040 -0.00001 2.82238 D77 3.13267 0.00000 -0.00005 0.00002 -0.00004 3.13263 D78 -0.02741 0.00000 -0.00009 0.00004 -0.00006 -0.02747 D79 -0.01120 0.00000 -0.00005 0.00006 0.00001 -0.01118 D80 3.11191 0.00000 -0.00009 0.00008 -0.00001 3.11190 D81 -3.13633 0.00000 0.00005 0.00001 0.00005 -3.13628 D82 -0.00129 0.00000 0.00007 -0.00002 0.00005 -0.00124 D83 0.00750 0.00000 0.00004 -0.00004 0.00000 0.00751 D84 -3.14064 0.00000 0.00006 -0.00006 0.00000 -3.14064 D85 0.00729 0.00000 0.00003 -0.00003 0.00000 0.00729 D86 3.13925 0.00000 -0.00001 -0.00002 -0.00003 3.13922 D87 -3.11607 0.00000 0.00008 -0.00005 0.00003 -3.11604 D88 0.01589 0.00000 0.00003 -0.00004 -0.00001 0.01588 D89 3.13800 -0.00001 -0.00005 -0.00003 -0.00009 3.13792 D90 0.00039 0.00000 -0.00002 -0.00002 -0.00003 0.00036 D91 0.00603 0.00000 -0.00001 -0.00005 -0.00005 0.00597 D92 -3.13159 0.00000 0.00003 -0.00003 0.00000 -3.13159 D93 3.14155 0.00001 0.00005 0.00005 0.00010 -3.14154 D94 0.00319 0.00000 0.00002 0.00003 0.00005 0.00324 D95 -0.00403 0.00000 0.00001 0.00004 0.00005 -0.00398 D96 3.14080 0.00000 -0.00002 0.00002 0.00000 3.14080 D97 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D98 -3.13500 0.00000 -0.00004 0.00001 -0.00003 -3.13503 D99 3.13837 0.00000 0.00001 0.00001 0.00002 3.13839 D100 0.00335 0.00000 -0.00001 0.00003 0.00002 0.00337 D101 -3.10980 0.00000 0.00000 0.00009 0.00009 -3.10972 D102 0.02721 0.00000 -0.00008 0.00013 0.00004 0.02725 D103 0.00184 0.00000 -0.00001 -0.00004 -0.00005 0.00178 D104 3.13885 0.00000 -0.00009 0.00000 -0.00010 3.13875 D105 -0.02207 0.00000 0.00011 -0.00014 -0.00004 -0.02211 D106 3.10889 0.00000 -0.00003 -0.00005 -0.00008 3.10881 D107 -3.13297 0.00001 0.00012 -0.00001 0.00011 -3.13286 D108 -0.00200 0.00000 -0.00003 0.00009 0.00006 -0.00194 D109 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D110 -0.00049 0.00000 0.00005 -0.00004 0.00002 -0.00047 D111 0.00216 0.00000 0.00008 -0.00003 0.00005 0.00221 D112 -3.13747 0.00000 0.00014 -0.00008 0.00006 -3.13741 D113 -3.14044 0.00000 -0.00001 0.00003 0.00003 -3.14041 D114 0.00064 0.00000 0.00002 -0.00002 0.00000 0.00064 D115 -0.00081 0.00000 -0.00006 0.00008 0.00002 -0.00079 D116 3.14027 0.00000 -0.00004 0.00002 -0.00002 3.14026 D117 0.00068 0.00000 0.00002 -0.00003 -0.00001 0.00067 D118 3.14119 0.00000 0.00001 -0.00005 -0.00003 3.14115 D119 -3.14039 0.00000 0.00000 0.00002 0.00002 -3.14037 D120 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00010 D121 3.13189 -0.00001 -0.00012 0.00005 -0.00008 3.13181 D122 0.00074 0.00000 0.00002 -0.00005 -0.00003 0.00072 D123 -0.00863 -0.00001 -0.00011 0.00006 -0.00005 -0.00868 D124 -3.13978 0.00000 0.00003 -0.00003 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003717 0.000006 NO RMS Displacement 0.000424 0.000004 NO Predicted change in Energy=-2.142082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993130 7.927117 6.677251 2 9 0 -2.006464 10.812593 2.835843 3 9 0 2.412411 9.468794 0.000226 4 8 0 1.073026 8.393199 4.471697 5 7 0 1.117378 11.169944 5.084106 6 7 0 2.152509 10.906911 5.913658 7 7 0 2.698853 12.551974 4.461605 8 7 0 -0.511451 7.358299 6.486355 9 7 0 3.789901 4.282102 11.978576 10 6 0 3.071707 11.760174 5.501846 11 6 0 1.463215 12.146072 4.227179 12 6 0 -0.104626 10.396142 5.145574 13 6 0 -0.064340 9.168950 4.193734 14 6 0 -1.365268 8.319657 4.372357 15 6 0 -1.374219 7.104600 3.433508 16 6 0 -1.499560 7.859340 5.800507 17 6 0 -2.209503 7.234829 8.040403 18 6 0 -0.891080 7.006764 7.765312 19 6 0 2.997894 4.744411 11.268431 20 6 0 0.109585 6.428700 8.681384 21 6 0 -0.108417 6.398445 10.064251 22 6 0 0.832847 5.843713 10.916417 23 6 0 2.017484 5.316152 10.389623 24 6 0 2.251184 5.348592 9.010498 25 6 0 1.300443 5.902148 8.167299 26 6 0 0.062781 9.652313 2.751646 27 6 0 1.188242 9.325136 1.997439 28 6 0 1.313633 9.799296 0.701853 29 6 0 0.353470 10.600024 0.106034 30 6 0 -0.775012 10.932584 0.847065 31 6 0 -0.898776 10.457832 2.141517 32 1 0 4.043068 11.817638 5.972351 33 1 0 0.793056 12.525560 3.469357 34 1 0 0.904193 7.945887 5.320645 35 1 0 -2.219716 8.957477 4.136183 36 1 0 -2.758109 7.020778 8.945465 37 1 0 -1.011552 6.825652 10.485847 38 1 0 0.658308 5.825761 11.985979 39 1 0 3.169830 4.939960 8.605371 40 1 0 1.475171 5.923553 7.098127 41 1 0 1.961380 8.704875 2.430424 42 1 0 0.486014 10.953491 -0.909219 43 1 0 -1.558204 11.555983 0.432699 44 1 0 -0.946127 11.045020 4.901266 45 1 0 -0.209669 10.061496 6.177921 46 1 0 -0.495223 6.482366 3.614474 47 1 0 -2.270993 6.503512 3.599883 48 1 0 -1.365507 7.427191 2.389992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904681 0.000000 3 F 8.728076 5.419684 0.000000 4 O 4.649229 4.244142 4.790084 0.000000 5 N 5.472688 3.865330 5.515148 2.843822 0.000000 6 N 5.994984 5.174833 6.091339 3.092455 1.352346 7 N 7.661400 5.273381 5.430649 4.465291 2.190565 8 N 2.553179 5.243419 7.421121 2.764134 4.375846 9 N 9.348780 12.642576 13.125553 8.979742 10.105368 10 C 7.270223 5.813200 5.996075 4.048759 2.083813 11 C 6.607680 3.968961 5.092732 3.781016 1.344155 12 C 4.097020 3.020807 5.802590 2.419247 1.447702 13 C 4.035816 2.883969 4.879520 1.404512 2.488614 14 C 2.848958 2.997789 5.891256 2.441425 3.846330 15 C 3.717429 3.808694 5.631643 2.954206 5.045746 16 C 1.733212 4.215198 7.178936 2.944307 4.280385 17 C 1.717998 6.318945 9.539242 4.985226 5.940788 18 C 2.539594 6.326775 8.790405 4.077723 5.343673 19 C 8.191515 11.531478 12.232540 7.950747 9.114258 20 C 3.986056 7.607006 9.481967 4.744360 6.036179 21 C 4.704272 8.679699 10.819715 6.054050 7.005115 22 C 6.078585 9.901875 11.610317 6.934838 7.903515 23 C 6.760554 10.171657 11.195534 6.736622 7.951452 24 C 6.292508 9.279506 9.908939 5.590922 7.112680 25 C 4.975491 7.966965 8.981009 4.462570 6.106494 26 C 5.265478 2.373839 3.622811 2.358927 2.975861 27 C 6.429538 3.622373 2.346932 2.646456 3.596644 28 C 7.599910 4.074767 1.344926 4.030722 4.595795 29 C 7.843791 3.614738 2.351619 4.944375 5.068487 30 C 6.924156 2.342244 3.608252 4.796006 4.646503 31 C 5.600332 1.354591 4.065376 3.685166 3.637418 32 H 8.071005 6.888007 6.621359 4.774924 3.125404 33 H 6.765461 3.342590 4.899081 4.261393 2.133141 34 H 4.126725 4.781649 5.735924 0.974323 3.239744 35 H 2.849006 2.275481 6.230906 3.357549 4.114580 36 H 2.453870 7.229821 10.618115 6.047788 6.866227 37 H 4.432299 8.683784 11.342750 6.555355 7.251484 38 H 6.777262 10.756138 12.649382 7.951615 8.741104 39 H 7.114971 9.724674 9.753591 5.780027 7.444768 40 H 4.914989 7.361492 7.989202 3.627535 5.631067 41 H 6.571728 4.511166 2.587058 2.247912 3.718995 42 H 8.877945 4.500864 2.596617 5.987815 6.030374 43 H 7.363567 2.555126 4.506571 5.765421 5.379903 44 H 4.131060 2.333304 6.146907 3.360604 2.075353 45 H 3.542958 3.868088 6.737249 2.709192 2.046007 46 H 4.208022 4.651987 5.516872 2.616395 5.170464 47 H 3.466746 4.384280 6.609441 3.938711 5.954794 48 H 4.612989 3.474270 4.914448 3.348599 5.237477 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 4.474070 6.432723 0.000000 9 N 9.129752 11.228804 7.624245 0.000000 10 C 1.320066 1.359437 5.760623 9.918941 0.000000 11 C 2.203375 1.321557 5.650305 11.284487 2.088287 12 C 2.438338 3.602071 3.345398 9.961865 3.475141 13 C 3.300464 4.376282 2.955414 9.966956 4.273218 14 C 4.630793 5.868352 2.474308 10.036543 5.727098 15 C 5.748610 6.879010 3.182548 10.375588 6.761557 16 C 4.757950 6.437402 1.302992 8.885019 6.016825 17 C 6.085587 8.072904 2.305144 7.760197 7.403661 18 C 5.282348 7.385896 1.379647 6.861994 6.589527 19 C 8.207599 10.362450 6.481988 1.159875 9.081844 20 C 5.646965 7.874347 2.463330 5.387400 6.878100 21 C 6.531881 8.782729 3.726271 4.831193 7.725081 22 C 7.239134 9.494595 4.870991 3.508701 8.326739 23 C 7.163035 9.378848 5.079506 2.595283 8.156419 24 C 6.363573 8.531211 4.247632 3.509207 7.354746 25 C 5.554508 7.740020 2.868608 4.831954 6.675214 26 C 3.992405 4.275613 4.420440 11.307822 4.589152 27 C 4.332273 4.332037 5.187270 11.481460 4.664517 28 C 5.393833 4.861256 6.538338 12.795930 5.475016 29 C 6.087628 5.318075 7.208701 13.881010 6.152198 30 C 5.851615 5.268307 6.681808 13.746922 6.095009 31 C 4.872479 4.765624 5.351144 12.525616 5.362149 32 H 2.099306 2.151400 6.394807 9.639664 1.080843 33 H 3.231524 2.148794 6.124100 12.220576 3.147869 34 H 3.267662 5.017448 1.925666 8.128879 4.390869 35 H 5.106472 6.100707 3.316451 10.930588 6.141604 36 H 6.957589 8.970929 3.347927 7.718585 8.264814 37 H 6.897308 9.102162 4.065679 5.634877 8.115588 38 H 8.057531 10.296698 5.827767 3.491392 9.115138 39 H 6.624557 8.679595 4.887783 3.492245 7.493785 40 H 5.166779 7.237721 2.525753 5.645451 6.258049 41 H 4.125337 4.412452 4.937483 10.680431 4.472282 42 H 7.023605 6.024745 8.283408 14.883493 6.959763 43 H 6.650684 5.945302 7.440632 14.656700 6.868335 44 H 3.262753 3.968639 4.036503 10.874527 4.124940 45 H 2.522785 4.196156 2.737421 9.112933 3.756330 46 H 5.645647 6.910854 3.002537 9.652029 6.643826 47 H 6.656639 7.875648 3.486886 10.576937 7.732684 48 H 6.074628 6.861050 4.185015 11.331847 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522663 0.000000 13 C 3.346311 1.553584 0.000000 14 C 4.760550 2.549289 1.563847 0.000000 15 C 5.839296 3.921388 2.560325 1.535539 0.000000 16 C 5.443295 2.968189 2.521240 1.506499 2.487575 17 C 7.221484 4.775400 4.810343 3.917161 4.683817 18 C 6.668851 4.355390 4.256138 3.668881 4.359762 19 C 10.330492 8.891405 8.888485 8.909288 9.277494 20 C 7.372965 5.318688 5.261010 4.931392 5.495336 21 C 8.341262 6.338374 6.491580 6.137458 6.787316 22 C 9.212111 7.409864 7.553582 7.333943 7.902841 23 C 9.215788 7.603269 7.587297 7.528051 7.942904 24 C 8.349058 6.779767 6.569475 6.589257 6.879675 25 C 7.384959 5.594732 5.322015 5.229909 5.568526 26 C 3.218267 2.512408 1.526243 2.538109 3.003455 27 C 3.606248 3.567816 2.533193 3.629274 3.682292 28 C 4.237647 4.702588 3.806492 4.778958 4.684855 29 C 4.539342 5.064423 4.351073 5.133775 5.125913 30 C 4.231711 4.383419 3.849111 4.427580 4.658561 31 C 3.574792 3.107867 2.563025 3.125069 3.624839 32 H 3.131955 4.461791 5.200946 6.636713 7.616131 33 H 1.080471 2.854813 3.539305 4.812836 5.838251 34 H 4.376039 2.655581 1.924543 2.487852 3.075746 35 H 4.872309 2.749951 2.166490 1.092097 2.154478 36 H 8.145578 5.733518 5.869410 4.953828 5.683647 37 H 8.579176 6.487637 6.780777 6.303327 7.067165 38 H 10.039581 8.262058 8.509889 8.263270 8.883207 39 H 8.602857 7.243078 6.914242 7.064550 7.216800 40 H 6.852899 5.129549 4.619328 4.608604 4.789919 41 H 3.913863 3.807991 2.725466 3.871185 3.833181 42 H 5.362811 6.109010 5.433931 6.185415 6.093743 43 H 4.886231 5.066489 4.698399 5.102150 5.371547 44 H 2.733430 1.090345 2.190385 2.807673 4.226640 45 H 3.308987 1.090304 2.180540 2.762150 4.198954 46 H 6.023990 4.220720 2.781894 2.169563 1.092042 47 H 6.795314 4.715388 3.510917 2.171506 1.092334 48 H 5.800410 4.242372 2.824933 2.173997 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226565 1.365989 0.000000 19 C 7.734861 6.613572 5.702123 0.000000 20 C 3.596600 2.537493 1.474679 4.227526 0.000000 21 C 4.716885 3.034809 2.503544 3.719549 1.400271 22 C 5.972889 4.411638 3.775457 2.453530 2.420885 23 C 6.316437 5.202651 4.266723 1.435408 2.792117 24 C 5.538590 4.939302 3.764817 2.453747 2.421032 25 C 4.155998 3.756576 2.486875 3.720042 1.399887 26 C 3.866680 6.243272 5.748533 10.258559 6.749494 27 C 4.882229 7.240957 6.554906 10.498056 7.363964 28 C 6.137895 8.534828 7.908947 11.833899 8.745489 29 C 6.585749 8.991528 8.551314 12.879453 9.539186 30 C 5.874213 8.214332 7.955355 12.693824 9.079870 31 C 4.527838 6.848548 6.598258 11.451104 7.747294 32 H 6.813104 8.023317 7.120747 8.897831 7.200820 33 H 5.697715 7.609313 7.193654 11.235353 8.050097 34 H 2.452710 4.194972 3.175115 7.071718 3.771980 35 H 2.120025 4.267382 4.329103 9.789911 5.699054 36 H 3.489684 1.079780 2.208790 6.611323 2.940062 37 H 4.822766 2.753672 2.729217 4.584721 2.161158 38 H 6.859439 5.077143 4.648591 2.675418 3.403671 39 H 6.180067 5.875613 4.633397 2.675760 3.404001 40 H 3.778903 4.022953 2.686564 4.593528 2.150977 41 H 4.904130 7.143469 6.283402 9.740124 6.905405 42 H 7.650928 10.059323 9.629150 13.898107 10.611084 43 H 6.517820 8.773467 8.654922 13.585605 9.854510 44 H 3.356110 5.095866 4.951091 9.787429 6.059227 45 H 2.579874 3.931694 3.509347 8.029518 4.423399 46 H 2.771911 4.805601 4.202518 8.591008 5.103161 47 H 2.697430 4.500758 4.416811 9.469015 5.611988 48 H 3.440397 5.716334 5.412569 10.250037 6.538692 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399713 0.000000 24 C 2.789319 2.426798 1.399162 0.000000 25 C 2.414461 2.789213 2.407543 1.386116 0.000000 26 C 8.005695 9.042229 8.997880 7.904705 6.702600 27 C 8.678727 9.580959 9.337470 8.131774 7.056671 28 C 10.061934 10.964265 10.697985 9.472136 8.421450 29 C 10.818165 11.820180 11.680773 10.510392 9.378208 30 C 10.293652 11.396212 11.419402 10.343136 9.121328 31 C 8.937170 10.064168 10.147547 9.121924 7.867711 32 H 7.959028 8.392680 8.116933 7.368158 6.879884 33 H 9.046924 10.005366 10.068012 9.183641 8.136196 34 H 5.091341 5.978034 5.818029 4.709071 3.526659 35 H 6.793248 8.061342 8.385620 7.534716 6.162504 36 H 2.942762 4.262053 5.272346 5.281425 4.281205 37 H 1.084390 2.133401 3.385691 3.873474 3.402035 38 H 2.146828 1.083859 2.157641 3.408582 3.873047 39 H 3.873294 3.408693 2.157076 1.083983 2.147631 40 H 3.395757 3.872763 3.390721 2.142415 1.083567 41 H 8.238871 9.026179 8.650748 7.392293 6.419023 42 H 11.896169 12.887039 12.719623 11.529593 10.419335 43 H 11.021293 12.176021 12.282564 11.252635 9.998088 44 H 6.996344 8.148643 8.469060 7.717375 6.493318 45 H 5.341512 6.428831 6.724354 6.024181 4.851622 46 H 6.461911 7.449162 7.319590 6.159974 4.928417 47 H 6.817318 7.975012 8.117970 7.145536 5.829073 48 H 7.844287 8.946512 8.938412 7.825096 6.542960 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405803 1.385313 0.000000 29 C 2.825229 2.428908 1.384947 0.000000 30 C 2.443035 2.785967 2.380728 1.390394 0.000000 31 C 1.394887 2.378949 2.720488 2.394061 1.384309 32 H 5.559161 5.492043 6.269105 7.036292 7.089836 33 H 3.050239 3.544774 3.919514 3.900367 3.445696 34 H 3.196814 3.609253 4.993596 5.877066 5.634980 35 H 2.758538 4.040244 4.998784 5.055823 4.099574 36 H 7.296971 8.316178 9.605018 10.031374 9.209721 37 H 8.304340 9.118091 10.486924 11.128777 10.479931 38 H 10.013494 10.597047 11.981233 12.807014 12.337319 39 H 8.131797 8.174425 9.461723 10.592777 10.567148 40 H 5.898338 6.137598 7.480628 8.486281 8.320426 41 H 2.146043 1.081639 2.145994 3.402903 3.867499 42 H 3.908212 3.404897 2.147713 1.083164 2.162211 43 H 3.410142 3.868857 3.377254 2.162191 1.083382 44 H 2.752888 3.993212 4.928835 4.988108 4.059367 45 H 3.461361 4.469095 5.690037 6.121679 5.431062 46 H 3.332327 3.678342 4.770466 5.475814 5.247978 47 H 4.010107 4.742963 5.666596 5.989675 5.425186 48 H 2.668702 3.205921 3.956575 4.270623 3.875189 31 32 33 34 35 31 C 0.000000 32 H 6.398921 0.000000 33 H 2.983446 4.162777 0.000000 34 H 4.434796 5.026700 4.940953 0.000000 35 H 2.823941 7.125623 4.717273 3.490712 0.000000 36 H 7.846284 8.837720 8.538218 5.235227 5.212472 37 H 9.101280 8.416695 9.218280 5.621772 6.806069 38 H 10.990634 9.139087 10.836896 6.998720 8.928044 39 H 9.422413 7.416050 9.464091 4.995811 8.072254 40 H 7.124837 6.526998 7.564373 2.752325 5.624055 41 H 3.367018 5.154413 4.128194 3.169713 4.522718 42 H 3.386784 7.794575 4.662360 6.930494 6.063095 43 H 2.135613 7.882289 3.961035 6.556540 4.572267 44 H 2.821922 5.161031 2.695760 3.633756 2.562267 45 H 4.113941 4.605657 3.796497 2.539963 3.070478 46 H 4.258731 7.390589 6.180689 2.647882 3.061410 47 H 4.432433 8.586962 6.757995 3.888866 2.512408 48 H 3.076421 7.833391 5.640726 3.742901 2.473991 36 37 38 39 40 36 H 0.000000 37 H 2.336945 0.000000 38 H 4.727018 2.457358 0.000000 39 H 6.291734 4.957416 4.303591 0.000000 40 H 4.747338 4.298165 4.956605 2.472065 0.000000 41 H 8.219216 8.789746 10.064588 7.332456 5.455236 42 H 11.095285 12.211850 13.878380 11.571207 9.507696 43 H 9.719828 11.123878 13.085361 11.529035 9.238700 44 H 5.986096 6.999635 8.944721 8.242163 6.076043 45 H 4.837335 5.447194 7.240744 6.598761 4.561583 46 H 5.816357 6.899291 8.476076 6.381276 4.041110 47 H 5.392596 7.007601 8.908802 7.556597 5.158276 48 H 6.714069 8.125884 9.936970 8.086194 5.700607 41 42 43 44 45 41 H 0.000000 42 H 4.287912 0.000000 43 H 4.950474 2.518445 0.000000 44 H 4.476039 5.985076 4.539143 0.000000 45 H 4.538458 7.176850 6.087661 1.771874 0.000000 46 H 3.518014 6.435649 6.082369 4.762033 4.411686 47 H 4.911885 6.909081 6.005547 4.906543 4.853307 48 H 3.564027 5.171819 4.573298 4.423919 4.756462 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774667 1.771136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318900 0.0729731 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4557760906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4133199339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.001175 0.000170 -0.000100 Rot= 1.000000 -0.000004 -0.000013 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.88D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752770 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003770 -0.000006973 -0.000000619 2 9 0.000000652 0.000006843 -0.000000894 3 9 0.000000029 -0.000000067 -0.000003880 4 8 -0.000010263 -0.000011138 0.000011079 5 7 -0.000013816 0.000017073 0.000008507 6 7 0.000016972 -0.000009218 0.000001570 7 7 -0.000001073 -0.000001574 -0.000003363 8 7 -0.000015058 -0.000000185 -0.000009133 9 7 -0.000008932 0.000007775 -0.000011607 10 6 -0.000006471 -0.000004196 0.000001778 11 6 0.000009077 -0.000010064 0.000004809 12 6 0.000006856 -0.000021544 -0.000009595 13 6 -0.000014601 0.000024494 -0.000005670 14 6 0.000009567 -0.000001956 0.000009740 15 6 0.000007179 0.000010775 0.000011583 16 6 0.000029800 -0.000006455 -0.000000653 17 6 -0.000002726 0.000010703 0.000003868 18 6 0.000003656 -0.000004644 0.000001751 19 6 0.000014963 -0.000022628 0.000015640 20 6 0.000003333 -0.000002446 0.000001553 21 6 0.000005736 -0.000004626 -0.000014845 22 6 0.000009389 -0.000003744 -0.000013413 23 6 -0.000006256 0.000005993 -0.000001679 24 6 -0.000009059 0.000002544 0.000006900 25 6 -0.000010991 0.000003768 0.000004938 26 6 0.000001010 -0.000008782 0.000003180 27 6 0.000004640 -0.000002102 -0.000003349 28 6 -0.000011877 -0.000001150 0.000011533 29 6 0.000007427 0.000002492 -0.000005518 30 6 0.000003496 -0.000000985 0.000000432 31 6 -0.000006333 -0.000003940 0.000010434 32 1 0.000002428 0.000000428 -0.000002556 33 1 0.000002094 0.000003223 -0.000002716 34 1 -0.000000782 0.000009708 -0.000017453 35 1 -0.000001310 0.000006830 -0.000004446 36 1 0.000001307 0.000003852 0.000003217 37 1 -0.000001738 0.000002236 0.000000739 38 1 0.000003468 -0.000001987 0.000000148 39 1 -0.000001530 -0.000002119 0.000000844 40 1 -0.000002902 0.000001120 -0.000003253 41 1 -0.000001383 0.000001983 -0.000001367 42 1 -0.000001603 0.000000472 0.000001868 43 1 -0.000001452 0.000002117 0.000001059 44 1 -0.000003182 0.000009821 -0.000007173 45 1 0.000007111 -0.000002388 0.000004424 46 1 -0.000005022 0.000002240 -0.000000603 47 1 -0.000006933 -0.000002892 0.000001999 48 1 -0.000001127 0.000001310 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029800 RMS 0.000007842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019490 RMS 0.000004447 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= -2.12D-07 DEPred=-2.14D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.02D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00293 0.00314 0.00754 0.00900 Eigenvalues --- 0.01067 0.01102 0.01301 0.01605 0.01628 Eigenvalues --- 0.01797 0.01868 0.02019 0.02103 0.02109 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02251 0.02261 0.02271 0.02277 0.02302 Eigenvalues --- 0.02379 0.02462 0.02515 0.02544 0.02935 Eigenvalues --- 0.03990 0.04413 0.04737 0.05093 0.05430 Eigenvalues --- 0.05553 0.05609 0.05731 0.05928 0.06613 Eigenvalues --- 0.06920 0.08166 0.08424 0.09490 0.12681 Eigenvalues --- 0.15532 0.15719 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16023 0.16084 0.16522 0.17629 Eigenvalues --- 0.18702 0.19207 0.20463 0.22024 0.22306 Eigenvalues --- 0.22476 0.22930 0.23201 0.23476 0.23691 Eigenvalues --- 0.24021 0.24504 0.24724 0.24971 0.24986 Eigenvalues --- 0.25012 0.25046 0.25241 0.25838 0.25924 Eigenvalues --- 0.26415 0.27961 0.28896 0.29601 0.30397 Eigenvalues --- 0.31013 0.32807 0.33960 0.34500 0.34576 Eigenvalues --- 0.34607 0.34671 0.34843 0.35033 0.35257 Eigenvalues --- 0.35405 0.35504 0.35524 0.35561 0.35567 Eigenvalues --- 0.35609 0.35799 0.35903 0.36050 0.36353 Eigenvalues --- 0.38547 0.40107 0.40333 0.41997 0.42600 Eigenvalues --- 0.43174 0.43560 0.44887 0.45859 0.46662 Eigenvalues --- 0.46798 0.46879 0.47034 0.47166 0.47550 Eigenvalues --- 0.47828 0.48221 0.48818 0.50397 0.52298 Eigenvalues --- 0.53005 0.53674 0.54091 0.56182 0.59859 Eigenvalues --- 0.64461 0.65766 1.28312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.08277140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80161 0.05845 0.09131 0.03974 0.00888 Iteration 1 RMS(Cart)= 0.00034647 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27530 0.00000 0.00001 0.00000 0.00001 3.27530 R2 3.24654 0.00000 0.00001 -0.00001 -0.00001 3.24654 R3 2.55981 0.00000 0.00000 0.00000 0.00000 2.55981 R4 2.54154 0.00000 -0.00001 0.00001 0.00000 2.54154 R5 2.65414 -0.00001 -0.00001 -0.00002 -0.00002 2.65412 R6 1.84120 -0.00002 -0.00001 -0.00002 -0.00003 1.84117 R7 2.55556 0.00001 0.00001 0.00002 0.00002 2.55558 R8 2.54008 0.00000 0.00000 -0.00001 -0.00001 2.54008 R9 2.73576 0.00000 -0.00002 0.00002 0.00000 2.73576 R10 2.49456 0.00000 0.00000 -0.00001 0.00000 2.49456 R11 2.56896 0.00000 -0.00001 0.00001 0.00000 2.56896 R12 2.49738 -0.00001 -0.00001 0.00000 -0.00001 2.49737 R13 2.46230 -0.00002 -0.00001 0.00000 -0.00002 2.46228 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19185 -0.00002 -0.00001 0.00000 -0.00001 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04179 0.00000 0.00000 0.00001 0.00001 2.04180 R18 2.93585 -0.00001 -0.00001 -0.00002 -0.00003 2.93581 R19 2.06045 0.00001 0.00001 0.00002 0.00003 2.06048 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95524 -0.00002 -0.00003 0.00000 -0.00004 2.95520 R22 2.88418 -0.00001 0.00000 -0.00005 -0.00004 2.88414 R23 2.90175 -0.00001 0.00001 -0.00005 -0.00004 2.90171 R24 2.84687 -0.00001 0.00001 -0.00003 -0.00002 2.84685 R25 2.06376 0.00000 0.00001 0.00000 0.00001 2.06377 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06421 0.00001 0.00000 0.00001 0.00002 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 -0.00001 -0.00001 0.00000 -0.00001 2.78673 R32 2.71253 0.00001 0.00001 0.00002 0.00002 2.71255 R33 2.64613 -0.00001 -0.00001 -0.00002 -0.00003 2.64610 R34 2.64540 -0.00002 0.00000 -0.00003 -0.00003 2.64537 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64507 -0.00001 0.00000 -0.00002 -0.00003 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 0.00000 -0.00001 -0.00002 2.64402 R40 2.61938 0.00000 -0.00001 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00000 2.63381 R44 2.63595 0.00000 0.00001 -0.00001 0.00000 2.63595 R45 2.61786 -0.00001 0.00000 -0.00002 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 -0.00001 0.00000 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00001 1.56335 A2 1.86052 -0.00001 -0.00003 0.00000 -0.00003 1.86049 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00001 0.00001 2.11309 A5 2.25545 0.00000 0.00000 -0.00001 0.00000 2.25544 A6 1.78842 -0.00001 0.00000 0.00000 0.00000 1.78842 A7 1.78573 0.00000 0.00001 0.00000 0.00000 1.78573 A8 1.95763 0.00000 0.00001 0.00000 0.00000 1.95763 A9 2.00889 0.00000 0.00000 0.00000 -0.00001 2.00888 A10 2.12276 0.00000 0.00000 0.00002 0.00002 2.12278 A11 2.15152 0.00000 0.00000 -0.00002 -0.00002 2.15150 A12 1.92892 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14435 0.00000 0.00002 -0.00002 0.00000 2.14436 A14 2.20988 0.00000 -0.00002 0.00001 -0.00001 2.20987 A15 1.95445 0.00001 0.00000 0.00005 0.00005 1.95449 A16 1.90059 0.00000 0.00002 -0.00004 -0.00002 1.90057 A17 1.86041 -0.00001 -0.00002 -0.00003 -0.00005 1.86036 A18 1.93138 0.00000 -0.00001 0.00000 0.00000 1.93138 A19 1.91788 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89701 0.00001 0.00001 0.00003 0.00005 1.89705 A21 1.91350 0.00000 0.00000 0.00000 0.00001 1.91351 A22 1.92953 -0.00001 0.00000 -0.00009 -0.00009 1.92944 A23 1.86970 0.00000 -0.00001 -0.00001 -0.00003 1.86967 A24 1.91499 0.00000 0.00000 0.00000 0.00000 1.91499 A25 1.90804 0.00000 0.00002 0.00006 0.00007 1.90811 A26 1.92752 0.00000 0.00000 0.00004 0.00004 1.92756 A27 1.94416 0.00000 0.00000 -0.00001 -0.00001 1.94415 A28 1.92663 0.00000 0.00004 -0.00007 -0.00003 1.92660 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A30 1.91486 -0.00001 -0.00004 0.00002 -0.00002 1.91483 A31 1.90219 0.00000 0.00001 0.00001 0.00002 1.90220 A32 1.88990 0.00000 0.00001 0.00006 0.00006 1.88997 A33 1.92288 0.00000 -0.00004 0.00005 0.00001 1.92290 A34 1.92526 0.00000 0.00002 -0.00002 0.00000 1.92526 A35 1.92877 0.00000 0.00002 -0.00003 -0.00001 1.92876 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89671 0.00000 -0.00001 0.00001 0.00000 1.89671 A38 1.89081 0.00000 0.00000 0.00000 0.00001 1.89081 A39 1.98478 0.00000 -0.00001 0.00000 0.00000 1.98478 A40 2.14648 -0.00001 -0.00001 0.00000 -0.00002 2.14646 A41 2.15183 0.00001 0.00002 0.00000 0.00002 2.15185 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92594 A43 2.10971 0.00000 0.00001 -0.00001 0.00000 2.10971 A44 2.24732 0.00000 -0.00001 0.00001 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99296 A46 2.08177 0.00000 0.00000 -0.00001 -0.00001 2.08176 A47 2.20841 0.00000 0.00000 0.00001 0.00000 2.20842 A48 2.11333 0.00000 -0.00001 0.00002 0.00002 2.11335 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07943 0.00000 0.00000 -0.00002 -0.00001 2.07941 A51 2.10628 0.00000 0.00000 0.00001 0.00001 2.10629 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07646 0.00000 0.00001 -0.00001 0.00000 2.07646 A54 2.08790 0.00000 0.00001 0.00001 0.00002 2.08792 A55 2.09918 0.00000 0.00001 0.00000 0.00001 2.09919 A56 2.09606 -0.00001 -0.00001 -0.00001 -0.00002 2.09604 A57 2.09183 0.00000 0.00001 0.00001 0.00001 2.09184 A58 2.09280 0.00001 0.00001 0.00001 0.00002 2.09282 A59 2.09855 -0.00001 -0.00001 -0.00002 -0.00003 2.09852 A60 2.08783 0.00001 0.00001 0.00001 0.00002 2.08785 A61 2.09578 0.00000 -0.00001 -0.00001 -0.00002 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10633 0.00000 -0.00001 0.00001 0.00000 2.10634 A64 2.08530 0.00000 0.00000 -0.00002 -0.00002 2.08528 A65 2.09154 0.00000 0.00000 0.00001 0.00002 2.09155 A66 2.09926 0.00000 0.00000 -0.00002 -0.00002 2.09925 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04375 0.00000 0.00000 0.00001 0.00001 2.04376 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08885 0.00000 -0.00001 0.00001 0.00001 2.08885 A71 2.10129 0.00000 0.00001 -0.00001 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07607 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13825 0.00000 0.00001 0.00000 0.00001 2.13826 A75 2.06200 0.00000 0.00000 0.00000 -0.00001 2.06199 A76 2.10258 0.00000 0.00000 0.00001 0.00001 2.10259 A77 2.11860 0.00000 0.00001 0.00000 0.00000 2.11860 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11826 0.00000 0.00001 -0.00001 0.00000 2.11825 A80 2.08330 0.00000 -0.00001 0.00000 -0.00001 2.08329 A81 2.08373 0.00001 0.00001 0.00002 0.00003 2.08375 A82 2.05171 0.00000 0.00000 -0.00001 -0.00001 2.05170 A83 2.14770 -0.00001 0.00000 -0.00001 -0.00002 2.14768 A84 3.14152 0.00000 -0.00005 0.00005 0.00000 3.14153 A85 3.14199 -0.00001 -0.00006 -0.00007 -0.00013 3.14186 D1 0.00016 0.00001 0.00003 0.00016 0.00018 0.00034 D2 3.12738 0.00001 0.00000 0.00022 0.00022 3.12760 D3 0.00818 -0.00001 -0.00002 -0.00017 -0.00019 0.00799 D4 -3.11304 0.00000 -0.00002 -0.00006 -0.00009 -3.11313 D5 1.26505 0.00000 -0.00012 0.00015 0.00003 1.26508 D6 -0.84839 0.00000 -0.00012 0.00020 0.00008 -0.84831 D7 -2.94947 0.00000 -0.00011 0.00021 0.00010 -2.94937 D8 0.00497 0.00000 0.00002 0.00010 0.00013 0.00509 D9 3.08690 0.00000 -0.00004 0.00005 0.00001 3.08692 D10 -0.00597 0.00000 -0.00002 -0.00008 -0.00010 -0.00607 D11 -3.14002 0.00000 -0.00003 -0.00004 -0.00007 -3.14010 D12 -3.08159 0.00000 0.00005 -0.00002 0.00002 -3.08157 D13 0.06754 0.00000 0.00004 0.00001 0.00005 0.06759 D14 -1.58233 0.00000 -0.00012 0.00032 0.00020 -1.58212 D15 2.55924 0.00000 -0.00012 0.00032 0.00019 2.55944 D16 0.51559 0.00000 -0.00013 0.00031 0.00018 0.51577 D17 1.48669 0.00000 -0.00019 0.00026 0.00007 1.48676 D18 -0.65492 0.00000 -0.00020 0.00025 0.00006 -0.65487 D19 -2.69857 0.00000 -0.00021 0.00025 0.00004 -2.69853 D20 -0.00255 0.00000 -0.00002 -0.00010 -0.00011 -0.00266 D21 3.13205 0.00000 -0.00002 -0.00004 -0.00005 3.13200 D22 -0.00086 0.00000 0.00000 0.00005 0.00005 -0.00081 D23 -3.13533 0.00000 0.00000 -0.00001 -0.00001 -3.13534 D24 0.00405 0.00000 0.00001 0.00002 0.00003 0.00408 D25 3.13776 0.00000 0.00002 -0.00002 0.00000 3.13776 D26 -0.00847 0.00000 -0.00002 -0.00010 -0.00012 -0.00860 D27 -3.13564 0.00000 0.00001 -0.00016 -0.00015 -3.13580 D28 0.01519 0.00000 0.00001 -0.00004 -0.00003 0.01516 D29 -3.13628 0.00000 0.00001 -0.00001 0.00000 -3.13628 D30 0.95327 0.00000 -0.00021 -0.00009 -0.00030 0.95297 D31 3.07547 -0.00001 -0.00021 -0.00020 -0.00041 3.07505 D32 -1.09149 0.00000 -0.00021 -0.00011 -0.00032 -1.09180 D33 3.07731 0.00000 -0.00019 -0.00011 -0.00030 3.07701 D34 -1.08368 -0.00001 -0.00019 -0.00022 -0.00041 -1.08409 D35 1.03255 0.00000 -0.00019 -0.00013 -0.00032 1.03224 D36 -1.11080 0.00000 -0.00018 -0.00008 -0.00026 -1.11106 D37 1.01140 0.00000 -0.00019 -0.00018 -0.00037 1.01103 D38 3.12763 0.00000 -0.00018 -0.00009 -0.00027 3.12736 D39 -1.04260 0.00000 -0.00003 0.00016 0.00012 -1.04247 D40 1.08925 0.00000 -0.00006 0.00013 0.00007 1.08931 D41 -3.13085 0.00000 -0.00004 0.00015 0.00012 -3.13074 D42 3.12803 0.00001 -0.00004 0.00021 0.00017 3.12820 D43 -1.02331 0.00000 -0.00006 0.00018 0.00012 -1.02319 D44 1.03978 0.00000 -0.00004 0.00021 0.00017 1.03994 D45 1.02356 0.00000 -0.00006 0.00011 0.00006 1.02362 D46 -3.12778 -0.00001 -0.00008 0.00008 0.00000 -3.12778 D47 -1.06469 0.00000 -0.00006 0.00011 0.00005 -1.06464 D48 -0.02865 0.00000 0.00001 -0.00006 -0.00005 -0.02871 D49 -3.13845 0.00000 -0.00001 0.00002 0.00001 -3.13844 D50 2.04355 0.00000 0.00001 -0.00003 -0.00002 2.04353 D51 -1.06625 0.00000 0.00000 0.00004 0.00004 -1.06621 D52 -2.13102 0.00000 0.00002 0.00003 0.00005 -2.13097 D53 1.04237 0.00000 0.00001 0.00011 0.00011 1.04249 D54 1.00708 0.00000 -0.00007 0.00010 0.00003 1.00710 D55 3.10353 0.00000 -0.00009 0.00011 0.00003 3.10356 D56 -1.08920 0.00000 -0.00005 0.00008 0.00003 -1.08917 D57 -1.13156 0.00000 -0.00009 0.00018 0.00009 -1.13147 D58 0.96490 0.00000 -0.00011 0.00019 0.00009 0.96499 D59 3.05536 0.00000 -0.00007 0.00016 0.00009 3.05544 D60 3.08506 0.00000 -0.00008 0.00010 0.00001 3.08507 D61 -1.10167 0.00000 -0.00009 0.00011 0.00001 -1.10166 D62 0.98878 0.00000 -0.00006 0.00007 0.00001 0.98880 D63 2.37025 0.00000 0.00031 -0.00066 -0.00035 2.36990 D64 -0.78708 0.00000 0.00028 -0.00060 -0.00031 -0.78739 D65 -1.76393 0.00000 0.00031 -0.00071 -0.00040 -1.76433 D66 1.36192 0.00000 0.00028 -0.00064 -0.00036 1.36156 D67 0.31023 0.00000 0.00030 -0.00065 -0.00035 0.30987 D68 -2.84711 0.00000 0.00027 -0.00058 -0.00032 -2.84742 D69 -0.01476 0.00001 0.00001 0.00016 0.00017 -0.01460 D70 3.13754 0.00000 0.00001 0.00013 0.00013 3.13768 D71 3.10440 0.00000 0.00002 0.00004 0.00005 3.10445 D72 -0.02648 0.00000 0.00001 0.00001 0.00002 -0.02645 D73 2.83135 0.00000 -0.00014 0.00036 0.00022 2.83157 D74 -0.30800 0.00000 -0.00014 0.00035 0.00021 -0.30779 D75 -0.32145 0.00000 -0.00014 0.00039 0.00026 -0.32119 D76 2.82238 0.00000 -0.00013 0.00038 0.00025 2.82263 D77 3.13263 0.00000 -0.00001 0.00000 -0.00001 3.13262 D78 -0.02747 0.00000 -0.00002 0.00001 -0.00002 -0.02748 D79 -0.01118 0.00000 -0.00001 0.00001 0.00000 -0.01118 D80 3.11190 0.00000 -0.00003 0.00002 0.00000 3.11190 D81 -3.13628 0.00000 0.00001 0.00000 0.00001 -3.13627 D82 -0.00124 0.00000 0.00002 0.00001 0.00002 -0.00122 D83 0.00751 0.00000 0.00001 -0.00001 0.00000 0.00751 D84 -3.14064 0.00000 0.00002 -0.00001 0.00001 -3.14063 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00729 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00002 -0.00002 0.00000 -3.11605 D88 0.01588 0.00000 0.00001 -0.00001 0.00000 0.01588 D89 3.13792 0.00000 0.00001 0.00000 0.00001 3.13793 D90 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D91 0.00597 0.00000 0.00002 -0.00001 0.00001 0.00598 D92 -3.13159 0.00000 0.00001 -0.00001 0.00001 -3.13158 D93 -3.14154 0.00000 -0.00001 0.00001 -0.00001 -3.14154 D94 0.00324 0.00000 -0.00001 0.00001 0.00000 0.00323 D95 -0.00398 0.00000 -0.00001 0.00000 -0.00001 -0.00399 D96 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13503 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10972 0.00000 -0.00001 0.00006 0.00005 -3.10967 D102 0.02725 0.00000 -0.00003 0.00006 0.00002 0.02727 D103 0.00178 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13875 0.00000 -0.00002 -0.00002 -0.00004 3.13871 D105 -0.02211 0.00000 0.00002 0.00001 0.00003 -0.02208 D106 3.10881 0.00000 0.00000 -0.00006 -0.00006 3.10875 D107 -3.13286 0.00000 0.00001 0.00008 0.00009 -3.13277 D108 -0.00194 0.00000 -0.00001 0.00001 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13914 D110 -0.00047 0.00000 0.00001 0.00001 0.00002 -0.00046 D111 0.00221 0.00000 0.00002 -0.00001 0.00002 0.00223 D112 -3.13741 0.00000 0.00004 0.00001 0.00005 -3.13736 D113 -3.14041 0.00000 -0.00001 0.00001 0.00001 -3.14040 D114 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D115 -0.00079 0.00000 -0.00002 -0.00001 -0.00002 -0.00082 D116 3.14026 0.00000 -0.00001 -0.00001 -0.00002 3.14024 D117 0.00067 0.00000 0.00001 0.00001 0.00002 0.00069 D118 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13181 0.00000 -0.00001 -0.00008 -0.00009 3.13172 D122 0.00072 0.00000 0.00001 -0.00001 -0.00001 0.00071 D123 -0.00868 0.00000 -0.00001 -0.00005 -0.00007 -0.00875 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001931 0.000006 NO RMS Displacement 0.000346 0.000004 NO Predicted change in Energy=-1.808841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993006 7.927479 6.677303 2 9 0 -2.006633 10.812579 2.835564 3 9 0 2.412443 9.468832 0.000229 4 8 0 1.072874 8.393302 4.471565 5 7 0 1.117195 11.169839 5.084375 6 7 0 2.152146 10.906522 5.914078 7 7 0 2.698976 12.551764 4.462419 8 7 0 -0.511453 7.358204 6.486220 9 7 0 3.790047 4.282030 11.978339 10 6 0 3.071506 11.759791 5.502644 11 6 0 1.463357 12.146017 4.227641 12 6 0 -0.104903 10.396151 5.145429 13 6 0 -0.064510 9.168994 4.193577 14 6 0 -1.365308 8.319549 4.372238 15 6 0 -1.374023 7.104393 3.433551 16 6 0 -1.499529 7.859352 5.800421 17 6 0 -2.209308 7.235471 8.040551 18 6 0 -0.890987 7.007001 7.765297 19 6 0 2.997993 4.744303 11.268232 20 6 0 0.109673 6.428868 8.681323 21 6 0 -0.108219 6.398672 10.064194 22 6 0 0.833048 5.843858 10.916309 23 6 0 2.017579 5.316143 10.389470 24 6 0 2.251163 5.348532 9.010332 25 6 0 1.300424 5.902173 8.167180 26 6 0 0.062627 9.652283 2.751490 27 6 0 1.188152 9.325141 1.997362 28 6 0 1.313602 9.799280 0.701782 29 6 0 0.353458 10.599970 0.105889 30 6 0 -0.775088 10.932489 0.846843 31 6 0 -0.898927 10.457754 2.141298 32 1 0 4.042768 11.817107 5.973374 33 1 0 0.793425 12.525680 3.469702 34 1 0 0.903997 7.945963 5.320472 35 1 0 -2.219829 8.957236 4.135941 36 1 0 -2.757825 7.021772 8.945752 37 1 0 -1.011276 6.825998 10.485845 38 1 0 0.658592 5.825956 11.985885 39 1 0 3.169732 4.939785 8.605155 40 1 0 1.475067 5.923543 7.097991 41 1 0 1.961306 8.704948 2.430413 42 1 0 0.486059 10.953437 -0.909355 43 1 0 -1.558269 11.555867 0.432421 44 1 0 -0.946262 11.045152 4.900895 45 1 0 -0.210240 10.061469 6.177740 46 1 0 -0.494968 6.482291 3.614652 47 1 0 -2.270738 6.503200 3.599931 48 1 0 -1.365272 7.426867 2.390000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904660 0.000000 3 F 8.728000 5.419688 0.000000 4 O 4.649049 4.244145 4.789996 0.000000 5 N 5.472118 3.865628 5.515400 2.843705 0.000000 6 N 5.994147 5.175086 6.091660 3.092240 1.352356 7 N 7.660834 5.273914 5.431180 4.465098 2.190565 8 N 2.553173 5.243621 7.421052 2.764119 4.375640 9 N 9.348801 12.642780 13.125389 8.979824 10.105087 10 C 7.269439 5.813606 5.996619 4.048568 2.083824 11 C 6.607275 3.969479 5.093044 3.780853 1.344152 12 C 4.096599 3.020838 5.802589 2.419227 1.447703 13 C 4.035634 2.883993 4.879485 1.404499 2.488639 14 C 2.848938 2.997976 5.891241 2.441319 3.846312 15 C 3.717594 3.808993 5.631661 2.953991 5.045715 16 C 1.733216 4.215339 7.178871 2.944184 4.280104 17 C 1.717994 6.318914 9.539144 4.985073 5.940021 18 C 2.539586 6.326876 8.790310 4.077653 5.343160 19 C 8.191538 11.531701 12.232413 7.950845 9.114000 20 C 3.986044 7.607139 9.481852 4.744345 6.035722 21 C 4.704283 8.679841 10.819566 6.054009 7.004589 22 C 6.078596 9.902040 11.610156 6.934832 7.903054 23 C 6.760563 10.171852 11.195404 6.736688 7.951131 24 C 6.292480 9.279676 9.908827 5.591010 7.112429 25 C 4.975453 7.967109 8.980909 4.462630 6.106191 26 C 5.265344 2.373855 3.622807 2.358876 2.976145 27 C 6.429416 3.622389 2.346929 2.646374 3.596886 28 C 7.599826 4.074770 1.344926 4.030632 4.596099 29 C 7.843757 3.614741 2.351608 4.944297 5.068862 30 C 6.924125 2.342241 3.608241 4.795941 4.646907 31 C 5.600250 1.354591 4.065380 3.685120 3.637790 32 H 8.070120 6.888408 6.621995 4.774739 3.125420 33 H 6.765295 3.343227 4.899264 4.261264 2.133144 34 H 4.126495 4.781633 5.735811 0.974307 3.239532 35 H 2.848987 2.275682 6.230874 3.357463 4.114713 36 H 2.453869 7.229724 10.618011 6.047619 6.865310 37 H 4.432325 8.683914 11.342600 6.555279 7.250878 38 H 6.777287 10.756310 12.649210 7.951597 8.740609 39 H 7.114933 9.724847 9.753487 5.780152 7.444620 40 H 4.914917 7.361602 7.989116 3.627613 5.630838 41 H 6.571586 4.511185 2.587052 2.247829 3.719102 42 H 8.877933 4.500863 2.596604 5.987733 6.030751 43 H 7.363574 2.555113 4.506558 5.765364 5.380316 44 H 4.130941 2.333252 6.146724 3.360587 2.075347 45 H 3.542212 3.867989 6.737309 2.709280 2.045975 46 H 4.208158 4.652258 5.516930 2.616178 5.170325 47 H 3.467054 4.384604 6.609464 3.938524 5.954761 48 H 4.613144 3.474610 4.914444 3.348352 5.237569 6 7 8 9 10 6 N 0.000000 7 N 2.261230 0.000000 8 N 4.473552 6.432394 0.000000 9 N 9.129177 11.228001 7.624245 0.000000 10 C 1.320063 1.359438 5.760120 9.918056 0.000000 11 C 2.203372 1.321554 5.650151 11.284019 2.088288 12 C 2.438354 3.602070 3.345464 9.962017 3.475153 13 C 3.300408 4.376330 2.955492 9.967073 4.273228 14 C 4.630571 5.868405 2.474303 10.036535 5.726989 15 C 5.748310 6.879080 3.182332 10.375295 6.761405 16 C 4.757405 6.437113 1.302983 8.885017 6.016349 17 C 6.084471 8.072004 2.305151 7.760235 7.402529 18 C 5.281471 7.385204 1.379648 6.862016 6.588624 19 C 8.207031 10.361706 6.482000 1.159870 9.080995 20 C 5.646124 7.873595 2.463318 5.387428 6.877149 21 C 6.530959 8.781843 3.726284 4.831211 7.723987 22 C 7.238294 9.493703 4.870997 3.508712 8.325666 23 C 7.162372 9.378084 5.079505 2.595292 8.155515 24 C 6.363006 8.530570 4.247584 3.509224 7.353984 25 C 5.553864 7.739397 2.868545 4.831979 6.674441 26 C 3.992640 4.276050 4.420473 11.307874 4.589531 27 C 4.332518 4.332457 5.187229 11.481408 4.664927 28 C 5.394179 4.861874 6.538303 12.795842 5.475592 29 C 6.088047 5.318863 7.208727 13.880979 6.152880 30 C 5.852029 5.269114 6.681885 13.746973 6.095671 31 C 4.872814 4.766276 5.351233 12.525711 5.362675 32 H 2.099317 2.151391 6.394197 9.638509 1.080843 33 H 3.231528 2.148788 6.124124 12.220246 3.147872 34 H 3.267286 5.017132 1.925598 8.129015 4.390508 35 H 5.106432 6.100972 3.316514 10.930661 6.141694 36 H 6.956303 8.969826 3.347935 7.718640 8.263469 37 H 6.896301 9.101211 4.065718 5.634892 8.114414 38 H 8.056655 10.295738 5.827788 3.491385 9.113998 39 H 6.624147 8.679061 4.887715 3.492249 7.493176 40 H 5.166252 7.237230 2.525624 5.645485 6.257438 41 H 4.125442 4.412618 4.937391 10.680327 4.472495 42 H 7.024051 6.025579 8.283433 14.883436 6.960494 43 H 6.651120 5.946161 7.440745 14.656787 6.869030 44 H 3.262804 3.968614 4.036818 10.874863 4.124957 45 H 2.522796 4.196121 2.737431 9.113240 3.756315 46 H 5.645210 6.910752 3.002232 9.651620 6.643512 47 H 6.656307 7.875726 3.486658 10.576599 7.732505 48 H 6.074484 6.861311 4.184822 11.331529 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522658 0.000000 13 C 3.346371 1.553566 0.000000 14 C 4.760684 2.549259 1.563826 0.000000 15 C 5.839459 3.921334 2.560282 1.535517 0.000000 16 C 5.443145 2.968055 2.521188 1.506487 2.487526 17 C 7.220818 4.774951 4.810185 3.917153 4.683944 18 C 6.668391 4.355225 4.256109 3.668871 4.359683 19 C 10.330072 8.891573 8.888619 8.909293 9.277217 20 C 7.372484 5.318639 5.261035 4.931375 5.495161 21 C 8.340693 6.338304 6.491589 6.137459 6.787173 22 C 9.211556 7.409871 7.553625 7.333940 7.902643 23 C 9.215339 7.603379 7.587400 7.528044 7.942644 24 C 8.348687 6.779896 6.569581 6.589213 6.879353 25 C 7.384585 5.594798 5.322093 5.229858 5.568234 26 C 3.218661 2.512439 1.526220 2.538110 3.003484 27 C 3.606553 3.567825 2.533161 3.629244 3.682269 28 C 4.238075 4.702595 3.806453 4.778954 4.684902 29 C 4.539931 5.064444 4.351044 5.133830 5.126070 30 C 4.232385 4.383451 3.849086 4.427665 4.658766 31 C 3.575394 3.107904 2.563007 3.125144 3.625006 32 H 3.131952 4.461814 5.200952 6.636553 7.615904 33 H 1.080475 2.854811 3.539405 4.813132 5.838621 34 H 4.375798 2.655549 1.924500 2.487661 3.075399 35 H 4.872637 2.749991 2.166463 1.092101 2.154476 36 H 8.144743 5.732965 5.869214 4.953823 5.683845 37 H 8.578551 6.487492 6.780755 6.303351 7.067103 38 H 10.038982 8.262049 8.509926 8.263281 8.883037 39 H 8.602564 7.243264 6.914372 7.064488 7.216420 40 H 6.852606 5.129622 4.619400 4.608503 4.789554 41 H 3.913941 3.807978 2.725438 3.871121 3.833077 42 H 5.363402 6.109026 5.433901 6.185478 6.093922 43 H 4.886942 5.066523 4.698380 5.102268 5.371811 44 H 2.733393 1.090359 2.190377 2.807844 4.226779 45 H 3.308950 1.090310 2.180516 2.761939 4.198722 46 H 6.024000 4.220631 2.781874 2.169549 1.092037 47 H 6.795503 4.715344 3.510885 2.171493 1.092343 48 H 5.800727 4.242353 2.824868 2.173970 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734868 6.613609 5.702150 0.000000 20 C 3.596584 2.537493 1.474673 4.227558 0.000000 21 C 4.716894 3.034788 2.503541 3.719569 1.400257 22 C 5.972892 4.411632 3.775456 2.453540 2.420882 23 C 6.316433 5.202673 4.266736 1.435422 2.792137 24 C 5.538541 4.939313 3.764802 2.453764 2.421023 25 C 4.155940 3.756586 2.486852 3.720071 1.399871 26 C 3.866641 6.243143 5.748492 10.258632 6.749484 27 C 4.882154 7.240828 6.554820 10.498029 7.363888 28 C 6.137845 8.534726 7.908874 11.833842 8.745410 29 C 6.585761 8.991468 8.551293 12.879452 9.539161 30 C 5.874259 8.214278 7.955369 12.693901 9.079894 31 C 4.527869 6.848460 6.598267 11.451219 7.747330 32 H 6.812547 8.022036 7.119694 8.896720 7.199676 33 H 5.697763 7.608901 7.193414 11.235080 8.049821 34 H 2.452507 4.194794 3.175026 7.071866 3.771982 35 H 2.120064 4.267384 4.329141 9.789996 5.699098 36 H 3.489693 1.079781 2.208795 6.611370 2.940069 37 H 4.822802 2.753618 2.729215 4.584737 2.161143 38 H 6.859458 5.077130 4.648594 2.675405 3.403667 39 H 6.180001 5.875630 4.633377 2.675758 3.403988 40 H 3.778791 4.022958 2.686520 4.593563 2.150952 41 H 4.904015 7.143321 6.283278 9.740044 6.905284 42 H 7.650948 10.059279 9.629133 13.898085 10.611055 43 H 6.517906 8.773444 8.654971 13.585717 9.854569 44 H 3.356273 5.095723 4.951214 9.787789 6.059431 45 H 2.579526 3.930980 3.509064 8.029826 4.423353 46 H 2.771827 4.805708 4.202381 8.590614 5.102901 47 H 2.697418 4.501012 4.416764 9.468689 5.611811 48 H 3.440354 5.716446 5.412490 10.249742 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789283 2.426756 1.399154 0.000000 25 C 2.414425 2.789185 2.407554 1.386120 0.000000 26 C 8.005674 9.042230 8.997927 7.904750 6.702624 27 C 8.678627 9.580868 9.337424 8.131738 7.056626 28 C 10.061832 10.964162 10.697915 9.472074 8.421388 29 C 10.818128 11.820143 11.680760 10.510376 9.378190 30 C 10.293676 11.396245 11.419459 10.343178 9.121357 31 C 8.937206 10.064223 10.147636 9.121998 7.867764 32 H 7.957696 8.391341 8.115776 7.367186 6.878930 33 H 9.046575 10.005012 10.067729 9.183411 8.135981 34 H 5.091325 5.978066 5.818141 4.709201 3.526752 35 H 6.793330 8.061424 8.385690 7.534733 6.162505 36 H 2.942717 4.262035 5.272378 5.281464 4.281245 37 H 1.084393 2.133407 3.385692 3.873442 3.402002 38 H 2.146835 1.083859 2.157613 3.408538 3.873018 39 H 3.873255 3.408647 2.157054 1.083980 2.147633 40 H 3.395718 3.872737 3.390736 2.142432 1.083569 41 H 8.238716 9.026030 8.650650 7.392218 6.418941 42 H 11.896126 12.886990 12.719594 11.529560 10.419306 43 H 11.021359 12.176097 12.282657 11.252704 9.998143 44 H 6.996552 8.148902 8.469377 7.717673 6.493569 45 H 5.341443 6.428897 6.724578 6.024438 4.851774 46 H 6.461668 7.448853 7.319217 6.159546 4.928030 47 H 6.817192 7.974811 8.117672 7.145159 5.828739 48 H 7.844145 8.946310 8.938140 7.824760 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405795 1.385306 0.000000 29 C 2.825225 2.428904 1.384944 0.000000 30 C 2.443025 2.785960 2.380720 1.390395 0.000000 31 C 1.394885 2.378956 2.720492 2.394072 1.384313 32 H 5.559543 5.492485 6.269740 7.037031 7.090529 33 H 3.050623 3.545002 3.919849 3.900918 3.446430 34 H 3.196732 3.609146 4.993481 5.876965 5.634892 35 H 2.758514 4.040199 4.998761 5.055858 4.099642 36 H 7.296809 8.316031 9.604900 10.031289 9.209629 37 H 8.304301 9.117979 10.486818 11.128740 10.479953 38 H 10.013492 10.596949 11.981124 12.806976 12.337357 39 H 8.131860 8.174407 9.461671 10.592763 10.567190 40 H 5.898352 6.137556 7.480567 8.486251 8.320431 41 H 2.146047 1.081637 2.145984 3.402895 3.867490 42 H 3.908207 3.404891 2.147712 1.083163 2.162212 43 H 3.410134 3.868851 3.377246 2.162189 1.083383 44 H 2.752795 3.993077 4.928663 4.987939 4.059228 45 H 3.461370 4.469143 5.690075 6.121692 5.431040 46 H 3.332388 3.678358 4.770550 5.475996 5.248189 47 H 4.010133 4.742942 5.666648 5.989846 5.425408 48 H 2.668716 3.205867 3.956613 4.270806 3.875439 31 32 33 34 35 31 C 0.000000 32 H 6.399452 0.000000 33 H 2.984129 4.162773 0.000000 34 H 4.434724 5.026323 4.940788 0.000000 35 H 2.823993 7.125667 4.717771 3.490569 0.000000 36 H 7.846150 8.836195 8.537652 5.235048 5.212460 37 H 9.101305 8.415279 9.217895 5.621715 6.806178 38 H 10.990693 9.137660 10.836506 6.998742 8.928149 39 H 9.422495 7.415255 9.463906 4.995979 8.072246 40 H 7.124866 6.526250 7.564213 2.752431 5.623991 41 H 3.367024 5.154666 4.128203 3.169605 4.522650 42 H 3.386793 7.795386 4.662891 6.930390 6.063139 43 H 2.135613 7.883021 3.961827 6.556462 4.572374 44 H 2.821817 5.161060 2.695698 3.633795 2.562522 45 H 4.113903 4.605660 3.796466 2.540039 3.070297 46 H 4.258904 7.390187 6.180899 2.647500 3.061411 47 H 4.432603 8.586687 6.758425 3.888543 2.512407 48 H 3.076623 7.833368 5.641242 3.742553 2.473986 36 37 38 39 40 36 H 0.000000 37 H 2.336803 0.000000 38 H 4.726976 2.457369 0.000000 39 H 6.291789 4.957380 4.303540 0.000000 40 H 4.747389 4.298125 4.956578 2.472088 0.000000 41 H 8.219058 8.789578 10.064428 7.332406 5.455174 42 H 11.095220 12.211812 13.878330 11.571172 9.507657 43 H 9.719761 11.123947 13.085446 11.529099 9.238724 44 H 5.985834 6.999797 8.944979 8.242478 6.076260 45 H 4.836511 5.446990 7.240786 6.599106 4.561748 46 H 5.816544 6.899131 8.475791 6.380790 4.040654 47 H 5.392956 7.007586 8.908640 7.556141 5.157856 48 H 6.714252 8.125827 9.936798 8.085789 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950467 2.518444 0.000000 44 H 4.475911 5.984894 4.539013 0.000000 45 H 4.538526 7.176862 6.087619 1.771918 0.000000 46 H 3.517941 6.435852 6.082629 4.762119 4.411463 47 H 4.911788 6.909283 6.005845 4.906737 4.853043 48 H 3.563880 5.172027 4.573620 4.424041 4.756280 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774662 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318902 0.0729743 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4690300355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4265746545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000201 0.000100 -0.000107 Rot= 1.000000 -0.000004 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3098 758. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001617 0.000009449 0.000004656 2 9 0.000001618 -0.000001921 0.000000963 3 9 0.000001565 -0.000001526 -0.000003601 4 8 0.000004352 -0.000006838 0.000008190 5 7 0.000000685 0.000003688 -0.000005058 6 7 0.000003176 0.000000967 0.000013118 7 7 0.000001939 0.000001909 -0.000002765 8 7 -0.000009231 0.000004967 -0.000004530 9 7 -0.000004094 -0.000000698 -0.000005642 10 6 -0.000005765 -0.000010439 -0.000008546 11 6 0.000001665 -0.000003686 0.000002144 12 6 0.000004626 -0.000008452 -0.000002686 13 6 -0.000005592 0.000010815 -0.000004837 14 6 0.000001734 0.000002676 0.000003495 15 6 -0.000002684 0.000003593 0.000001225 16 6 0.000005737 -0.000011255 0.000001827 17 6 -0.000002536 -0.000003349 -0.000003315 18 6 0.000002284 0.000002161 0.000004332 19 6 0.000005768 -0.000006276 0.000003581 20 6 -0.000000461 0.000000614 0.000000126 21 6 0.000001796 -0.000002424 -0.000000501 22 6 -0.000000990 0.000000246 -0.000004150 23 6 -0.000001039 -0.000000841 -0.000001623 24 6 -0.000004156 0.000000023 -0.000002153 25 6 0.000002180 -0.000001653 -0.000000057 26 6 0.000000233 0.000003213 0.000003018 27 6 0.000003756 -0.000002154 -0.000003178 28 6 -0.000007851 0.000000877 0.000006164 29 6 0.000000685 0.000001330 -0.000003518 30 6 0.000001991 0.000000175 0.000000057 31 6 -0.000001866 0.000005578 0.000004482 32 1 0.000001824 -0.000001836 -0.000001573 33 1 0.000002269 0.000001847 0.000000066 34 1 0.000006611 -0.000000566 -0.000002069 35 1 -0.000003369 0.000003583 0.000000882 36 1 0.000000840 0.000001397 0.000001137 37 1 0.000000794 0.000000266 0.000001822 38 1 0.000000511 -0.000001006 0.000000497 39 1 -0.000000167 -0.000002580 -0.000002086 40 1 -0.000000283 -0.000000665 -0.000000962 41 1 -0.000001975 0.000000865 -0.000001368 42 1 -0.000001517 0.000000646 0.000000993 43 1 -0.000001079 0.000002042 0.000001243 44 1 0.000001930 0.000002511 -0.000000210 45 1 0.000002492 0.000000690 0.000001344 46 1 -0.000002795 0.000001391 -0.000000121 47 1 -0.000002392 0.000000850 0.000000353 48 1 -0.000001601 -0.000000204 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013118 RMS 0.000003726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014658 RMS 0.000002470 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.22D-08 DEPred=-1.81D-08 R= 6.74D-01 Trust test= 6.74D-01 RLast= 1.62D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00296 0.00353 0.00754 0.00895 Eigenvalues --- 0.01024 0.01116 0.01296 0.01541 0.01635 Eigenvalues --- 0.01798 0.01872 0.02054 0.02103 0.02114 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02198 Eigenvalues --- 0.02206 0.02217 0.02222 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02274 0.02278 0.02368 Eigenvalues --- 0.02403 0.02463 0.02531 0.02583 0.03040 Eigenvalues --- 0.04303 0.04582 0.04816 0.05092 0.05380 Eigenvalues --- 0.05552 0.05617 0.05922 0.05999 0.06544 Eigenvalues --- 0.06926 0.08400 0.08460 0.09479 0.12681 Eigenvalues --- 0.15608 0.15721 0.15907 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16025 0.16151 0.16896 0.17680 Eigenvalues --- 0.18778 0.19236 0.20629 0.22023 0.22276 Eigenvalues --- 0.22565 0.22880 0.23314 0.23382 0.23703 Eigenvalues --- 0.23911 0.24591 0.24636 0.24962 0.24971 Eigenvalues --- 0.25013 0.25076 0.25310 0.25680 0.25916 Eigenvalues --- 0.27315 0.27548 0.28858 0.29783 0.30158 Eigenvalues --- 0.31086 0.32792 0.34223 0.34510 0.34581 Eigenvalues --- 0.34599 0.34616 0.34831 0.35057 0.35289 Eigenvalues --- 0.35396 0.35503 0.35549 0.35560 0.35569 Eigenvalues --- 0.35608 0.35811 0.35891 0.36054 0.36455 Eigenvalues --- 0.38681 0.39848 0.40405 0.42017 0.42592 Eigenvalues --- 0.43129 0.43614 0.45601 0.45837 0.46645 Eigenvalues --- 0.46790 0.46851 0.46987 0.47127 0.47610 Eigenvalues --- 0.47827 0.48225 0.49401 0.50392 0.52227 Eigenvalues --- 0.52892 0.53581 0.54050 0.56186 0.59771 Eigenvalues --- 0.64241 0.66626 1.28006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.39675676D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77509 0.28715 -0.02628 -0.04805 0.01210 Iteration 1 RMS(Cart)= 0.00023525 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27530 0.00000 0.00000 0.00002 0.00001 3.27532 R2 3.24654 0.00000 0.00000 -0.00001 0.00000 3.24653 R3 2.55981 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54154 0.00000 0.00000 0.00001 0.00001 2.54155 R5 2.65412 0.00001 0.00000 0.00002 0.00002 2.65414 R6 1.84117 0.00000 0.00001 -0.00002 -0.00002 1.84116 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 -0.00001 0.00000 -0.00001 -0.00001 2.73575 R10 2.49456 0.00000 0.00000 -0.00001 -0.00001 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49737 R13 2.46228 -0.00001 0.00000 -0.00002 -0.00002 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19184 -0.00001 0.00000 -0.00001 -0.00001 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93581 -0.00001 0.00001 -0.00004 -0.00003 2.93579 R19 2.06048 0.00000 0.00000 0.00001 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88414 0.00000 0.00001 -0.00002 -0.00002 2.88412 R23 2.90171 0.00000 0.00001 -0.00002 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06377 0.00000 0.00000 0.00001 0.00001 2.06378 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00001 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 0.00000 2.78672 R32 2.71255 0.00000 0.00000 0.00002 0.00001 2.71256 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64537 0.00000 0.00000 -0.00001 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04400 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00000 0.00000 0.00000 1.56335 A2 1.86049 0.00001 0.00001 0.00003 0.00004 1.86054 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11309 0.00000 0.00000 -0.00001 -0.00001 2.11308 A5 2.25544 0.00000 0.00000 -0.00001 -0.00001 2.25543 A6 1.78842 -0.00001 0.00001 -0.00003 -0.00002 1.78840 A7 1.78573 0.00000 0.00000 -0.00002 -0.00001 1.78572 A8 1.95763 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00888 0.00001 -0.00001 0.00003 0.00002 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15150 0.00000 0.00001 -0.00003 -0.00002 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14436 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20986 A15 1.95449 -0.00001 -0.00001 0.00000 -0.00001 1.95448 A16 1.90057 0.00000 0.00000 -0.00003 -0.00003 1.90054 A17 1.86036 0.00000 0.00001 -0.00001 0.00000 1.86036 A18 1.93138 0.00000 0.00000 -0.00001 -0.00001 1.93137 A19 1.91786 0.00000 0.00001 0.00002 0.00002 1.91789 A20 1.89705 0.00000 -0.00001 0.00003 0.00002 1.89708 A21 1.91351 0.00000 0.00000 0.00001 0.00001 1.91352 A22 1.92944 0.00000 0.00002 -0.00001 0.00001 1.92944 A23 1.86967 0.00000 0.00001 -0.00001 0.00000 1.86967 A24 1.91499 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 -0.00002 0.00000 -0.00002 1.90809 A26 1.92756 0.00000 -0.00001 0.00001 0.00000 1.92756 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92660 0.00001 0.00000 0.00002 0.00002 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00001 -0.00002 -0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 -0.00001 1.90220 A32 1.88997 0.00000 -0.00001 0.00001 0.00000 1.88997 A33 1.92290 0.00000 0.00000 0.00000 0.00000 1.92290 A34 1.92526 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89865 A37 1.89671 0.00000 0.00000 -0.00001 -0.00001 1.89671 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 -0.00002 -0.00001 2.14645 A41 2.15185 0.00000 0.00000 0.00002 0.00002 2.15186 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10971 0.00000 0.00000 0.00001 0.00000 2.10971 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99296 0.00000 0.00000 0.00000 0.00000 1.99296 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20842 0.00000 0.00000 0.00001 0.00001 2.20843 A48 2.11335 0.00000 0.00000 0.00001 0.00001 2.11336 A49 2.09042 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07645 A54 2.08792 0.00000 0.00000 0.00001 0.00001 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09604 0.00000 0.00000 -0.00001 0.00000 2.09603 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09282 0.00000 0.00000 0.00001 0.00000 2.09282 A59 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00001 0.00001 2.08785 A61 2.09576 0.00000 0.00000 -0.00001 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09925 0.00001 0.00000 0.00001 0.00001 2.09926 A67 2.13977 -0.00001 0.00000 -0.00002 -0.00002 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08885 0.00000 0.00000 0.00001 0.00001 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A74 2.13826 0.00000 0.00000 0.00001 0.00001 2.13827 A75 2.06199 0.00000 0.00000 -0.00001 -0.00001 2.06199 A76 2.10259 0.00000 0.00000 0.00001 0.00001 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 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1.36151 D67 0.30987 0.00000 0.00000 -0.00018 -0.00018 0.30969 D68 -2.84742 0.00000 0.00002 -0.00008 -0.00006 -2.84748 D69 -0.01460 0.00000 -0.00007 -0.00001 -0.00008 -0.01468 D70 3.13768 0.00000 -0.00005 0.00000 -0.00005 3.13763 D71 3.10445 0.00000 -0.00002 0.00003 0.00001 3.10446 D72 -0.02645 0.00000 0.00000 0.00004 0.00004 -0.02641 D73 2.83157 0.00000 -0.00002 0.00019 0.00017 2.83175 D74 -0.30779 0.00000 -0.00002 0.00020 0.00018 -0.30761 D75 -0.32119 0.00000 -0.00004 0.00018 0.00014 -0.32105 D76 2.82263 0.00000 -0.00004 0.00019 0.00015 2.82277 D77 3.13262 0.00000 0.00000 0.00000 0.00000 3.13262 D78 -0.02748 0.00000 0.00000 0.00000 0.00000 -0.02748 D79 -0.01118 0.00000 0.00000 -0.00001 0.00000 -0.01119 D80 3.11190 0.00000 0.00000 -0.00001 -0.00001 3.11189 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00121 D83 0.00751 0.00000 0.00000 0.00001 0.00001 0.00751 D84 -3.14063 0.00000 0.00000 0.00002 0.00002 -3.14061 D85 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11604 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13793 0.00000 0.00000 0.00001 0.00000 3.13793 D90 0.00037 0.00000 0.00000 0.00001 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13157 D93 -3.14154 0.00000 0.00000 -0.00001 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 -0.00001 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 -0.00001 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 -0.00001 -0.00001 0.00335 D101 -3.10967 0.00000 -0.00001 0.00000 -0.00001 -3.10967 D102 0.02727 0.00000 0.00000 -0.00001 -0.00001 0.02726 D103 0.00178 0.00000 0.00000 -0.00001 -0.00001 0.00177 D104 3.13871 0.00000 0.00000 -0.00002 -0.00001 3.13870 D105 -0.02208 0.00000 -0.00002 0.00000 -0.00002 -0.02210 D106 3.10875 0.00000 0.00001 0.00000 0.00001 3.10875 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00002 -3.13278 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13914 0.00000 0.00000 0.00000 0.00001 3.13914 D110 -0.00046 0.00000 -0.00001 0.00002 0.00001 -0.00045 D111 0.00223 0.00000 0.00000 0.00001 0.00001 0.00224 D112 -3.13736 0.00000 -0.00001 0.00003 0.00001 -3.13735 D113 -3.14040 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00001 -0.00002 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13172 0.00000 0.00002 -0.00001 0.00002 3.13174 D122 0.00071 0.00000 0.00000 0.00000 -0.00001 0.00070 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13976 0.00000 -0.00001 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001499 0.000006 NO RMS Displacement 0.000235 0.000004 NO Predicted change in Energy=-5.759047D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927726 6.677408 2 9 0 -2.006620 10.812449 2.835641 3 9 0 2.412535 9.468973 0.000303 4 8 0 1.072983 8.393321 4.471641 5 7 0 1.117154 11.170001 5.084204 6 7 0 2.152254 10.906855 5.913783 7 7 0 2.698737 12.551942 4.461796 8 7 0 -0.511439 7.358139 6.486295 9 7 0 3.789850 4.281638 11.978383 10 6 0 3.071499 11.760091 5.502034 11 6 0 1.463101 12.146101 4.227298 12 6 0 -0.104832 10.396162 5.145472 13 6 0 -0.064418 9.169003 4.193649 14 6 0 -1.365216 8.319552 4.372313 15 6 0 -1.373928 7.104400 3.433631 16 6 0 -1.499466 7.859349 5.800488 17 6 0 -2.209304 7.235583 8.040633 18 6 0 -0.890998 7.007005 7.765384 19 6 0 2.997839 4.743994 11.268285 20 6 0 0.109619 6.428795 8.681404 21 6 0 -0.108334 6.398458 10.064259 22 6 0 0.832898 5.843570 10.916360 23 6 0 2.017458 5.315918 10.389532 24 6 0 2.251102 5.348453 9.010409 25 6 0 1.300399 5.902169 8.167267 26 6 0 0.062713 9.652291 2.751570 27 6 0 1.188262 9.325214 1.997443 28 6 0 1.313676 9.799359 0.701865 29 6 0 0.353493 10.599999 0.105968 30 6 0 -0.775072 10.932447 0.846924 31 6 0 -0.898885 10.457708 2.141381 32 1 0 4.042841 11.817535 5.972580 33 1 0 0.793018 12.525633 3.469423 34 1 0 0.904167 7.946002 5.320561 35 1 0 -2.219735 8.957244 4.136000 36 1 0 -2.757833 7.021960 8.945844 37 1 0 -1.011414 6.825732 10.485919 38 1 0 0.658392 5.825559 11.985928 39 1 0 3.169697 4.939759 8.605234 40 1 0 1.475097 5.923661 7.098089 41 1 0 1.961457 8.705075 2.430491 42 1 0 0.486070 10.953470 -0.909276 43 1 0 -1.558296 11.555772 0.432500 44 1 0 -0.946293 11.045066 4.901011 45 1 0 -0.209978 10.061512 6.177815 46 1 0 -0.494898 6.482278 3.614764 47 1 0 -2.270664 6.503224 3.599982 48 1 0 -1.365132 7.426861 2.390074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.728006 5.419686 0.000000 4 O 4.649057 4.244129 4.790020 0.000000 5 N 5.472051 3.865468 5.515211 2.843789 0.000000 6 N 5.994258 5.174950 6.091346 3.092322 1.352361 7 N 7.660760 5.273576 5.430610 4.465121 2.190561 8 N 2.553173 5.243577 7.421142 2.764204 4.375896 9 N 9.348809 12.642795 13.125541 8.979892 10.105570 10 C 7.269503 5.813344 5.996040 4.048570 2.083807 11 C 6.607105 3.969168 5.092732 3.780907 1.344150 12 C 4.096467 3.020829 5.802550 2.419229 1.447698 13 C 4.035583 2.883964 4.879491 1.404508 2.488613 14 C 2.848930 2.997881 5.891269 2.441336 3.846298 15 C 3.717672 3.808873 5.631718 2.954007 5.045690 16 C 1.733223 4.215249 7.178913 2.944224 4.280208 17 C 1.717992 6.318781 9.539200 4.985124 5.940155 18 C 2.539584 6.326799 8.790399 4.077725 5.343402 19 C 8.191549 11.531706 12.232556 7.950914 9.114461 20 C 3.986042 7.607091 9.481963 4.744422 6.036059 21 C 4.704279 8.679846 10.819707 6.054119 7.005026 22 C 6.078593 9.902053 11.610302 6.934932 7.903526 23 C 6.760568 10.171840 11.195536 6.736755 7.951562 24 C 6.292479 9.279613 9.908924 5.591029 7.112760 25 C 4.975453 7.967024 8.980994 4.462646 6.106465 26 C 5.265284 2.373852 3.622808 2.358876 2.975982 27 C 6.429410 3.622391 2.346929 2.646388 3.596719 28 C 7.599795 4.074765 1.344929 4.030644 4.595886 29 C 7.843680 3.614744 2.351604 4.944309 5.068620 30 C 6.923997 2.342243 3.608236 4.795941 4.646665 31 C 5.600118 1.354590 4.065380 3.685114 3.637579 32 H 8.070272 6.888146 6.621309 4.774737 3.125405 33 H 6.765000 3.342851 4.899061 4.261317 2.133148 34 H 4.126577 4.781634 5.735831 0.974298 3.239660 35 H 2.848942 2.275553 6.230874 3.357477 4.114634 36 H 2.453871 7.229572 10.618065 6.047667 6.865424 37 H 4.432326 8.683957 11.342764 6.555424 7.251345 38 H 6.777283 10.756352 12.649375 7.951717 8.741128 39 H 7.114934 9.724759 9.753559 5.780129 7.444898 40 H 4.914917 7.361458 7.989155 3.627553 5.630981 41 H 6.571636 4.511187 2.587050 2.247859 3.718992 42 H 8.877851 4.500865 2.596600 5.987745 6.030501 43 H 7.363405 2.555114 4.506554 5.765361 5.380075 44 H 4.130625 2.333272 6.146766 3.360593 2.075327 45 H 3.542230 3.868069 6.737235 2.709222 2.045974 46 H 4.208231 4.652173 5.517050 2.616214 5.170369 47 H 3.467190 4.384444 6.609516 3.938556 5.954748 48 H 4.613218 3.474513 4.914468 3.348338 5.237478 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.473971 6.432684 0.000000 9 N 9.129873 11.228870 7.624236 0.000000 10 C 1.320060 1.359439 5.760503 9.918991 0.000000 11 C 2.203383 1.321550 5.650350 11.284629 2.088277 12 C 2.438350 3.602055 3.345553 9.962160 3.475128 13 C 3.300398 4.376210 2.955551 9.967135 4.273123 14 C 4.630644 5.868292 2.474302 10.036521 5.726955 15 C 5.748372 6.878913 3.182300 10.375229 6.761329 16 C 4.757646 6.437192 1.302974 8.885002 6.016526 17 C 6.084811 8.072213 2.305153 7.760252 7.402873 18 C 5.281917 7.385542 1.379648 6.862020 6.589079 19 C 8.207713 10.362520 6.481992 1.159867 9.081888 20 C 5.646690 7.874107 2.463310 5.387434 6.877779 21 C 6.531642 8.782517 3.726299 4.831214 7.724787 22 C 7.239015 9.494473 4.871000 3.508715 8.326553 23 C 7.163035 9.378819 5.079492 2.595295 8.156347 24 C 6.363545 8.531150 4.247544 3.509231 7.354649 25 C 5.554344 7.739855 2.868497 4.831985 6.674992 26 C 3.992456 4.275684 4.420516 11.307941 4.589190 27 C 4.332273 4.332014 5.187308 11.481510 4.664479 28 C 5.393872 4.861295 6.538366 12.795958 5.475037 29 C 6.087727 5.318223 7.208768 13.881082 6.152308 30 C 5.851749 5.268531 6.681893 13.747042 6.095175 31 C 4.872597 4.765819 5.351235 12.525760 5.362289 32 H 2.099312 2.151381 6.394652 9.639678 1.080842 33 H 3.231542 2.148782 6.124224 12.220755 3.147862 34 H 3.267458 5.017234 1.925737 8.129042 4.390618 35 H 5.106445 6.100768 3.316518 10.930661 6.141592 36 H 6.956635 8.970037 3.347937 7.718666 8.263826 37 H 6.897013 9.101910 4.065762 5.634890 8.115244 38 H 8.057427 10.296592 5.827801 3.491386 9.114968 39 H 6.624600 8.679586 4.887661 3.492254 7.493759 40 H 5.166560 7.237503 2.525539 5.645493 6.257780 41 H 4.125235 4.412275 4.937509 10.680451 4.472102 42 H 7.023708 6.024900 8.283471 14.883549 6.959883 43 H 6.650846 5.945580 7.440731 14.656845 6.868546 44 H 3.262791 3.968606 4.036787 10.874934 4.124941 45 H 2.522787 4.196139 2.737566 9.113295 3.756319 46 H 5.645333 6.910687 3.002182 9.651528 6.643515 47 H 6.656414 7.875574 3.486625 10.576524 7.732474 48 H 6.074446 6.861015 4.184799 11.331457 6.938650 11 12 13 14 15 11 C 0.000000 12 C 2.522646 0.000000 13 C 3.346276 1.553551 0.000000 14 C 4.760555 2.549245 1.563829 0.000000 15 C 5.839297 3.921314 2.560279 1.535511 0.000000 16 C 5.443159 2.968076 2.521207 1.506484 2.487513 17 C 7.220891 4.774937 4.810190 3.917148 4.683965 18 C 6.668594 4.355271 4.256144 3.668869 4.359679 19 C 10.330640 8.891705 8.888678 8.909282 9.277159 20 C 7.372826 5.318723 5.261081 4.931366 5.495133 21 C 8.341159 6.338464 6.491680 6.137476 6.787143 22 C 9.212091 7.410033 7.553710 7.333946 7.902596 23 C 9.215847 7.603497 7.587452 7.528030 7.942590 24 C 8.349079 6.779937 6.569583 6.589168 6.879292 25 C 7.384885 5.594811 5.322084 5.229812 5.568187 26 C 3.218377 2.512406 1.526212 2.538106 3.003480 27 C 3.606272 3.567788 2.533167 3.629272 3.682319 28 C 4.237712 4.702551 3.806449 4.778962 4.684930 29 C 4.539496 5.064406 4.351038 5.133818 5.126064 30 C 4.231939 4.383416 3.849070 4.427625 4.658715 31 C 3.575010 3.107872 2.562986 3.125097 3.624948 32 H 3.131936 4.461793 5.200855 6.636552 7.615858 33 H 1.080477 2.854806 3.539303 4.812930 5.838382 34 H 4.375895 2.655564 1.924531 2.487733 3.075471 35 H 4.872415 2.749969 2.166461 1.092106 2.154470 36 H 8.144801 5.732930 5.869211 4.953819 5.683880 37 H 8.579038 6.487699 6.780883 6.303401 7.067096 38 H 10.039579 8.262250 8.510034 8.263300 8.882992 39 H 8.602916 7.243261 6.914339 7.064422 7.216349 40 H 6.852762 5.129538 4.619321 4.608420 4.789504 41 H 3.913762 3.807945 2.725459 3.871183 3.833177 42 H 5.362961 6.108987 5.433894 6.185463 6.093912 43 H 4.886494 5.066494 4.698360 5.102208 5.371731 44 H 2.733376 1.090364 2.190360 2.807747 4.226692 45 H 3.308961 1.090312 2.180522 2.762035 4.198791 46 H 6.023940 4.220629 2.781890 2.169542 1.092034 47 H 6.795335 4.715330 3.510888 2.171492 1.092346 48 H 5.800476 4.242325 2.824854 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431297 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734856 6.613629 5.702156 0.000000 20 C 3.596570 2.537498 1.474671 4.227567 0.000000 21 C 4.716905 3.034784 2.503541 3.719576 1.400254 22 C 5.972892 4.411633 3.775454 2.453546 2.420878 23 C 6.316417 5.202687 4.266737 1.435427 2.792140 24 C 5.538498 4.939327 3.764794 2.453770 2.421019 25 C 4.155893 3.756600 2.486845 3.720078 1.399868 26 C 3.866645 6.243135 5.748517 10.258693 6.749523 27 C 4.882192 7.240868 6.554889 10.498127 7.363970 28 C 6.137863 8.534744 7.908928 11.833949 8.745485 29 C 6.585755 8.991447 8.551317 12.879545 9.539209 30 C 5.874222 8.214212 7.955353 12.693959 9.079904 31 C 4.527828 6.848391 6.598244 11.451260 7.747330 32 H 6.812784 8.022496 7.120261 8.897837 7.200450 33 H 5.697680 7.608845 7.193501 11.235541 8.050044 34 H 2.452609 4.194901 3.175138 7.071898 3.772068 35 H 2.120065 4.267362 4.329134 9.789996 5.699091 36 H 3.489696 1.079781 2.208797 6.611401 2.940077 37 H 4.822844 2.753606 2.729225 4.584740 2.161145 38 H 6.859470 5.077125 4.648593 2.675408 3.403663 39 H 6.179943 5.875647 4.633368 2.675761 3.403984 40 H 3.778715 4.022976 2.686508 4.593571 2.150949 41 H 4.904092 7.143412 6.283393 9.740166 6.905409 42 H 7.650939 10.059254 9.629155 13.898185 10.611105 43 H 6.517845 8.773343 8.654928 13.585762 9.854555 44 H 3.356166 5.095546 4.951124 9.787843 6.059396 45 H 2.579667 3.931065 3.509157 8.029880 4.423430 46 H 2.771799 4.805723 4.202367 8.590532 5.102857 47 H 2.697414 4.501055 4.416769 9.468626 5.611786 48 H 3.440350 5.716470 5.412490 10.249679 6.538491 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407631 1.399695 0.000000 24 C 2.789274 2.426745 1.399152 0.000000 25 C 2.414417 2.789176 2.407555 1.386119 0.000000 26 C 8.005755 9.042309 8.997979 7.904754 6.702616 27 C 8.678743 9.580982 9.337515 8.131787 7.056667 28 C 10.061941 10.964276 10.698011 9.472130 8.421431 29 C 10.818215 11.820238 11.680838 10.510411 9.378208 30 C 10.293730 11.396307 11.419501 10.343173 9.121333 31 C 8.937252 10.064274 10.147662 9.121977 7.867725 32 H 7.958673 8.392434 8.116813 7.368023 6.879622 33 H 9.046909 10.005420 10.068125 9.183706 8.136182 34 H 5.091436 5.978150 5.818181 4.709191 3.526754 35 H 6.793353 8.061440 8.385685 7.534694 6.162462 36 H 2.942694 4.262029 5.272402 5.281499 4.281281 37 H 1.084395 2.133403 3.385689 3.873434 3.401999 38 H 2.146834 1.083860 2.157609 3.408529 3.873011 39 H 3.873247 3.408636 2.157050 1.083980 2.147631 40 H 3.395711 3.872729 3.390738 2.142433 1.083570 41 H 8.238867 9.026175 8.650771 7.392302 6.419025 42 H 11.896214 12.887088 12.719677 11.529602 10.419329 43 H 11.021391 12.176141 12.282682 11.252683 9.998100 44 H 6.996590 8.148958 8.469405 7.717635 6.493493 45 H 5.341605 6.429031 6.724633 6.024403 4.851732 46 H 6.461613 7.448779 7.319140 6.159470 4.927972 47 H 6.817149 7.974750 8.117615 7.145110 5.828710 48 H 7.844123 8.946268 8.938083 7.824690 6.542607 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405790 1.385303 0.000000 29 C 2.825227 2.428908 1.384943 0.000000 30 C 2.443023 2.785961 2.380714 1.390394 0.000000 31 C 1.394883 2.378959 2.720489 2.394077 1.384315 32 H 5.559191 5.491994 6.269116 7.036393 7.089995 33 H 3.050369 3.544803 3.919570 3.900523 3.445961 34 H 3.196745 3.609162 4.993494 5.876982 5.634903 35 H 2.758497 4.040207 4.998744 5.055819 4.099574 36 H 7.296791 8.316065 9.604912 10.031257 9.209548 37 H 8.304417 9.118126 10.486955 11.128856 10.480038 38 H 10.013595 10.597084 11.981259 12.807095 12.337445 39 H 8.131832 8.174424 9.461700 10.592773 10.567161 40 H 5.898283 6.137543 7.480560 8.486217 8.320353 41 H 2.146052 1.081635 2.145980 3.402895 3.867489 42 H 3.908208 3.404894 2.147715 1.083161 2.162211 43 H 3.410132 3.868853 3.377243 2.162190 1.083384 44 H 2.752820 3.993110 4.928699 4.987982 4.059264 45 H 3.461356 4.469086 5.690016 6.121666 5.431047 46 H 3.332419 3.678456 4.770634 5.476042 5.248185 47 H 4.010121 4.742987 5.666664 5.989815 5.425324 48 H 2.668700 3.205889 3.956616 4.270786 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399053 0.000000 33 H 2.983713 4.162757 0.000000 34 H 4.434732 5.026446 4.940858 0.000000 35 H 2.823923 7.125598 4.717458 3.490638 0.000000 36 H 7.846067 8.836685 8.537573 5.235149 5.212434 37 H 9.101386 8.416282 9.218246 5.621867 6.806236 38 H 10.990770 9.138852 10.836973 6.998843 8.928182 39 H 9.422447 7.415999 9.464177 4.995919 8.072187 40 H 7.124768 6.526701 7.564290 2.752350 5.623911 41 H 3.367026 5.154218 4.128110 3.169630 4.522689 42 H 3.386796 7.794689 4.662501 6.930406 6.063094 43 H 2.135613 7.882496 3.961339 6.556471 4.572283 44 H 2.821842 5.161049 2.695687 3.633789 2.562401 45 H 4.113923 4.605670 3.796482 2.539997 3.070430 46 H 4.258885 7.390219 6.180776 2.647568 3.061405 47 H 4.432520 8.586703 6.758150 3.888644 2.512393 48 H 3.076567 7.833169 5.640929 3.742590 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336732 0.000000 38 H 4.726953 2.457361 0.000000 39 H 6.291835 4.957373 4.303531 0.000000 40 H 4.747437 4.298123 4.956572 2.472088 0.000000 41 H 8.219149 8.789756 10.064590 7.332455 5.455206 42 H 11.095182 12.211926 13.878453 11.571192 9.507631 43 H 9.719639 11.124010 13.085517 11.529056 9.238627 44 H 5.985627 6.999873 8.945072 8.242415 6.076107 45 H 4.836573 5.447232 7.240963 6.599009 4.561600 46 H 5.816576 6.899096 8.475715 6.380707 4.040605 47 H 5.393020 7.007557 8.908574 7.556090 5.157846 48 H 6.714290 8.125834 9.936762 8.085701 5.700168 41 42 43 44 45 41 H 0.000000 42 H 4.287901 0.000000 43 H 4.950466 2.518444 0.000000 44 H 4.475940 5.984938 4.539049 0.000000 45 H 4.538446 7.176833 6.087645 1.771939 0.000000 46 H 3.518097 6.435898 6.082595 4.762061 4.411500 47 H 4.911894 6.909245 6.005718 4.906624 4.853150 48 H 3.563939 5.172004 4.573545 4.423984 4.756338 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774657 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4738554897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4313991322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000233 0.000031 -0.000003 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.44D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2886 847. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003534 0.000001232 0.000000565 2 9 0.000001049 0.000001153 0.000000428 3 9 0.000000295 -0.000001380 -0.000001866 4 8 0.000004389 -0.000001336 0.000002329 5 7 -0.000002151 0.000003044 0.000002172 6 7 0.000004842 -0.000002455 -0.000002477 7 7 0.000004274 -0.000002884 -0.000001331 8 7 -0.000002226 0.000001499 -0.000003006 9 7 0.000001126 -0.000002756 -0.000001427 10 6 0.000002044 0.000001720 0.000001855 11 6 0.000000819 -0.000004137 -0.000001307 12 6 0.000001555 0.000000891 -0.000000880 13 6 -0.000004423 0.000000926 0.000000927 14 6 -0.000000369 0.000003342 0.000000144 15 6 -0.000004864 0.000000064 -0.000001366 16 6 0.000001710 0.000004315 0.000003642 17 6 0.000001677 0.000003764 0.000000019 18 6 -0.000000422 -0.000002261 0.000001851 19 6 -0.000003122 -0.000002890 -0.000003359 20 6 -0.000001387 0.000000769 -0.000001299 21 6 -0.000000286 -0.000001199 0.000002600 22 6 -0.000001779 0.000000339 0.000000527 23 6 0.000002246 -0.000001953 -0.000000546 24 6 -0.000000753 -0.000001407 -0.000003197 25 6 0.000003987 -0.000002311 -0.000001690 26 6 0.000000374 0.000000305 -0.000001285 27 6 -0.000000345 -0.000000910 -0.000000617 28 6 -0.000003398 0.000001430 0.000001693 29 6 -0.000001353 0.000000753 -0.000000801 30 6 -0.000000066 0.000001382 0.000000915 31 6 -0.000001057 0.000003067 -0.000000342 32 1 0.000002709 -0.000002607 -0.000000900 33 1 0.000002275 0.000001276 0.000001416 34 1 -0.000000160 -0.000001534 0.000000370 35 1 -0.000000712 0.000000558 0.000002689 36 1 0.000000490 0.000001571 0.000000687 37 1 0.000001664 -0.000000388 0.000001020 38 1 0.000000311 -0.000000822 -0.000000140 39 1 -0.000000375 -0.000002442 -0.000002267 40 1 -0.000000373 -0.000001661 0.000000159 41 1 -0.000001351 -0.000000541 -0.000000422 42 1 -0.000001110 0.000000747 0.000000470 43 1 -0.000000397 0.000001987 0.000001437 44 1 0.000001512 -0.000000926 0.000002491 45 1 0.000000362 -0.000000019 -0.000000195 46 1 -0.000000964 0.000000220 0.000000098 47 1 -0.000000851 0.000002246 0.000000217 48 1 -0.000001882 0.000000221 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006024 RMS 0.000001037 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= -5.19D-09 DEPred=-5.76D-09 R= 9.01D-01 Trust test= 9.01D-01 RLast= 8.32D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00296 0.00350 0.00722 0.00887 Eigenvalues --- 0.00939 0.01104 0.01332 0.01474 0.01633 Eigenvalues --- 0.01798 0.01873 0.02040 0.02104 0.02117 Eigenvalues --- 0.02156 0.02163 0.02189 0.02192 0.02198 Eigenvalues --- 0.02212 0.02218 0.02222 0.02235 0.02243 Eigenvalues --- 0.02252 0.02267 0.02277 0.02287 0.02355 Eigenvalues --- 0.02419 0.02463 0.02530 0.02719 0.03054 Eigenvalues --- 0.04394 0.04660 0.04973 0.05147 0.05521 Eigenvalues --- 0.05557 0.05626 0.05911 0.06049 0.06603 Eigenvalues --- 0.06946 0.08398 0.08460 0.09511 0.12673 Eigenvalues --- 0.15519 0.15645 0.15874 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16029 0.16178 0.16839 0.17811 Eigenvalues --- 0.18780 0.19408 0.20616 0.22019 0.22184 Eigenvalues --- 0.22580 0.22940 0.23247 0.23342 0.23760 Eigenvalues --- 0.24093 0.24395 0.24703 0.24968 0.25008 Eigenvalues --- 0.25025 0.25097 0.25476 0.25877 0.25991 Eigenvalues --- 0.27316 0.27900 0.29164 0.29842 0.30268 Eigenvalues --- 0.31122 0.32807 0.34484 0.34526 0.34590 Eigenvalues --- 0.34617 0.34714 0.34826 0.35060 0.35346 Eigenvalues --- 0.35437 0.35505 0.35559 0.35569 0.35603 Eigenvalues --- 0.35608 0.35812 0.35920 0.36062 0.36473 Eigenvalues --- 0.39103 0.40223 0.40525 0.42078 0.42582 Eigenvalues --- 0.43084 0.43695 0.44865 0.45847 0.46598 Eigenvalues --- 0.46806 0.46983 0.47094 0.47550 0.47677 Eigenvalues --- 0.47832 0.48233 0.50159 0.50492 0.52213 Eigenvalues --- 0.52918 0.53503 0.54104 0.56009 0.59733 Eigenvalues --- 0.63815 0.66873 1.28182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.53025581D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91107 0.07265 0.01700 0.00771 -0.00843 Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54155 R5 2.65414 0.00001 0.00000 0.00002 0.00002 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 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-0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.346263D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927795 6.677432 2 9 0 -2.006621 10.812437 2.835619 3 9 0 2.412527 9.468938 0.000287 4 8 0 1.073009 8.393364 4.471672 5 7 0 1.117142 11.170054 5.084199 6 7 0 2.152254 10.906918 5.913774 7 7 0 2.698746 12.551950 4.461730 8 7 0 -0.511433 7.358164 6.486310 9 7 0 3.789825 4.281554 11.978369 10 6 0 3.071493 11.760154 5.502016 11 6 0 1.463103 12.146111 4.227252 12 6 0 -0.104835 10.396196 5.145465 13 6 0 -0.064408 9.169029 4.193655 14 6 0 -1.365203 8.319573 4.372330 15 6 0 -1.373918 7.104398 3.433669 16 6 0 -1.499450 7.859401 5.800513 17 6 0 -2.209292 7.235635 8.040650 18 6 0 -0.890992 7.007022 7.765399 19 6 0 2.997812 4.743914 11.268278 20 6 0 0.109619 6.428786 8.681412 21 6 0 -0.108370 6.398366 10.064261 22 6 0 0.832855 5.843460 10.916358 23 6 0 2.017442 5.315865 10.389531 24 6 0 2.251123 5.348477 9.010416 25 6 0 1.300430 5.902214 8.167279 26 6 0 0.062721 9.652297 2.751566 27 6 0 1.188268 9.325212 1.997438 28 6 0 1.313670 9.799337 0.701853 29 6 0 0.353480 10.599959 0.105943 30 6 0 -0.775081 10.932417 0.846900 31 6 0 -0.898884 10.457700 2.141367 32 1 0 4.042839 11.817607 5.972556 33 1 0 0.793023 12.525635 3.469371 34 1 0 0.904200 7.946045 5.320592 35 1 0 -2.219730 8.957252 4.136017 36 1 0 -2.757822 7.022022 8.945864 37 1 0 -1.011469 6.825591 10.485927 38 1 0 0.658317 5.825389 11.985920 39 1 0 3.169738 4.939826 8.605242 40 1 0 1.475160 5.923762 7.098107 41 1 0 1.961468 8.705083 2.430492 42 1 0 0.486047 10.953411 -0.909309 43 1 0 -1.558314 11.555728 0.432470 44 1 0 -0.946308 11.045082 4.901004 45 1 0 -0.209980 10.061549 6.177809 46 1 0 -0.494883 6.482283 3.614811 47 1 0 -2.270646 6.503219 3.600040 48 1 0 -1.365130 7.426824 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.728006 5.419684 0.000000 4 O 4.649063 4.244138 4.790037 0.000000 5 N 5.472031 3.865475 5.515249 2.843791 0.000000 6 N 5.994248 5.174960 6.091375 3.092310 1.352365 7 N 7.660746 5.273578 5.430594 4.465082 2.190564 8 N 2.553176 5.243580 7.421146 2.764211 4.375920 9 N 9.348820 12.642828 13.125561 8.979899 10.105655 10 C 7.269492 5.813354 5.996076 4.048559 2.083813 11 C 6.607086 3.969171 5.092730 3.780877 1.344148 12 C 4.096446 3.020834 5.802566 2.419226 1.447701 13 C 4.035580 2.883963 4.879497 1.404517 2.488620 14 C 2.848930 2.997877 5.891268 2.441350 3.846302 15 C 3.717674 3.808875 5.631725 2.954036 5.045710 16 C 1.733226 4.215240 7.178913 2.944228 4.280197 17 C 1.717993 6.318777 9.539198 4.985122 5.940153 18 C 2.539593 6.326811 8.790405 4.077729 5.343432 19 C 8.191560 11.531741 12.232581 7.950925 9.114550 20 C 3.986053 7.607113 9.481974 4.744428 6.036114 21 C 4.704286 8.679899 10.819746 6.054149 7.005134 22 C 6.078600 9.902105 11.610342 6.934959 7.903638 23 C 6.760579 10.171872 11.195557 6.736766 7.951643 24 C 6.292497 9.279621 9.908919 5.591019 7.112795 25 C 4.975475 7.967024 8.980981 4.462629 6.106481 26 C 5.265281 2.373851 3.622809 2.358889 2.975999 27 C 6.429411 3.622390 2.346930 2.646404 3.596748 28 C 7.599790 4.074760 1.344933 4.030659 4.595916 29 C 7.843675 3.614742 2.351605 4.944328 5.068651 30 C 6.923988 2.342241 3.608236 4.795957 4.646685 31 C 5.600110 1.354588 4.065380 3.685128 3.637591 32 H 8.070265 6.888157 6.621340 4.774724 3.125412 33 H 6.764987 3.342858 4.899054 4.261299 2.133149 34 H 4.126593 4.781650 5.735844 0.974298 3.239670 35 H 2.848925 2.275557 6.230882 3.357494 4.114640 36 H 2.453868 7.229567 10.618062 6.047663 6.865418 37 H 4.432333 8.684036 11.342825 6.555473 7.251484 38 H 6.777284 10.756419 12.649430 7.951754 8.741265 39 H 7.114955 9.724753 9.753537 5.780104 7.444907 40 H 4.914949 7.361437 7.989116 3.627509 5.630949 41 H 6.571643 4.511186 2.587050 2.247875 3.719022 42 H 8.877843 4.500862 2.596603 5.987764 6.030535 43 H 7.363389 2.555110 4.506556 5.765376 5.380092 44 H 4.130585 2.333281 6.146790 3.360592 2.075333 45 H 3.542203 3.868073 6.737248 2.709208 2.045977 46 H 4.208238 4.652175 5.517058 2.616242 5.170389 47 H 3.467192 4.384451 6.609525 3.938581 5.954762 48 H 4.613223 3.474532 4.914482 3.348380 5.237519 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474001 6.432696 0.000000 9 N 9.129973 11.228970 7.624242 0.000000 10 C 1.320060 1.359439 5.760531 9.919104 0.000000 11 C 2.203380 1.321551 5.650361 11.284712 2.088278 12 C 2.438357 3.602060 3.345568 9.962219 3.475137 13 C 3.300402 4.376190 2.955559 9.967161 4.273127 14 C 4.630649 5.868278 2.474297 10.036521 5.726960 15 C 5.748388 6.878904 3.182278 10.375191 6.761346 16 C 4.757639 6.437174 1.302971 8.885006 6.016519 17 C 6.084818 8.072218 2.305149 7.760260 7.402880 18 C 5.281955 7.385571 1.379649 6.862022 6.589117 19 C 8.207820 10.362623 6.482000 1.159867 9.082006 20 C 5.646755 7.874162 2.463315 5.387435 6.877845 21 C 6.531769 8.782644 3.726312 4.831214 7.724920 22 C 7.239148 9.494609 4.871012 3.508717 8.326697 23 C 7.163132 9.378908 5.079501 2.595293 8.156451 24 C 6.363587 8.531174 4.247549 3.509227 7.354692 25 C 5.554363 7.739855 2.868500 4.831981 6.675010 26 C 3.992465 4.275661 4.420522 11.307965 4.589199 27 C 4.332291 4.331987 5.187314 11.481532 4.664499 28 C 5.393892 4.861274 6.538369 12.795980 5.475062 29 C 6.087751 5.318216 7.208773 13.881111 6.152337 30 C 5.851765 5.268525 6.681897 13.747071 6.095194 31 C 4.872606 4.765806 5.351240 12.525789 5.362298 32 H 2.099314 2.151381 6.394683 9.639809 1.080843 33 H 3.231541 2.148778 6.124238 12.220833 3.147861 34 H 3.267456 5.017210 1.925752 8.129042 4.390615 35 H 5.106453 6.100766 3.316510 10.930664 6.141601 36 H 6.956639 8.970044 3.347933 7.718674 8.263831 37 H 6.897171 9.102078 4.065785 5.634886 8.115410 38 H 8.057589 10.296766 5.827815 3.491393 9.115145 39 H 6.624611 8.679571 4.887664 3.492251 7.493767 40 H 5.166521 7.237438 2.525541 5.645483 6.257736 41 H 4.125255 4.412243 4.937519 10.680471 4.472122 42 H 7.023736 6.024900 8.283474 14.883577 6.959917 43 H 6.650861 5.945582 7.440731 14.656875 6.868566 44 H 3.262802 3.968631 4.036790 10.874988 4.124957 45 H 2.522799 4.196154 2.737578 9.113357 3.756331 46 H 5.645348 6.910672 3.002157 9.651478 6.643532 47 H 6.656424 7.875564 3.486591 10.576460 7.732486 48 H 6.074480 6.861023 4.184786 11.331424 6.938687 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346257 1.553549 0.000000 14 C 4.760542 2.549241 1.563831 0.000000 15 C 5.839292 3.921320 2.560292 1.535516 0.000000 16 C 5.443139 2.968058 2.521203 1.506483 2.487516 17 C 7.220891 4.774933 4.810188 3.917140 4.683946 18 C 6.668619 4.355295 4.256156 3.668867 4.359653 19 C 10.330726 8.891768 8.888707 8.909284 9.277122 20 C 7.372874 5.318764 5.261100 4.931366 5.495101 21 C 8.341269 6.338549 6.491727 6.137487 6.787108 22 C 9.212207 7.410119 7.553755 7.333955 7.902559 23 C 9.215923 7.603555 7.587480 7.528032 7.942555 24 C 8.349100 6.779960 6.569588 6.589164 6.879265 25 C 7.384885 5.594819 5.322081 5.229806 5.568163 26 C 3.218358 2.512412 1.526215 2.538108 3.003495 27 C 3.606256 3.567800 2.533172 3.629275 3.682332 28 C 4.237702 4.702562 3.806452 4.778961 4.684938 29 C 4.539498 5.064421 4.351044 5.133818 5.126072 30 C 4.231938 4.383427 3.849073 4.427624 4.658724 31 C 3.575001 3.107877 2.562989 3.125098 3.624961 32 H 3.131938 4.461803 5.200858 6.636556 7.615874 33 H 1.080476 2.854812 3.539291 4.812923 5.838383 34 H 4.375879 2.655571 1.924546 2.487753 3.075495 35 H 4.872413 2.749968 2.166468 1.092106 2.154474 36 H 8.144802 5.732924 5.869208 4.953811 5.683860 37 H 8.579188 6.487815 6.780952 6.303426 7.067067 38 H 10.039728 8.262354 8.510091 8.263313 8.882952 39 H 8.602904 7.243263 6.914330 7.064413 7.216325 40 H 6.852707 5.129509 4.619293 4.608410 4.789494 41 H 3.913744 3.807959 2.725466 3.871187 3.833191 42 H 5.362968 6.109003 5.433900 6.185462 6.093917 43 H 4.886500 5.066502 4.698361 5.102204 5.371735 44 H 2.733399 1.090363 2.190357 2.807733 4.226690 45 H 3.308970 1.090311 2.180516 2.762024 4.198785 46 H 6.023931 4.220635 2.781901 2.169546 1.092035 47 H 6.795330 4.715331 3.510899 2.171498 1.092345 48 H 5.800491 4.242351 2.824882 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734861 6.613636 5.702159 0.000000 20 C 3.596573 2.537504 1.474673 4.227568 0.000000 21 C 4.716913 3.034780 2.503543 3.719574 1.400256 22 C 5.972899 4.411632 3.775456 2.453546 2.420880 23 C 6.316422 5.202695 4.266740 1.435426 2.792141 24 C 5.538503 4.939343 3.764801 2.453769 2.421022 25 C 4.155898 3.756620 2.486853 3.720075 1.399872 26 C 3.866644 6.243133 5.748527 10.258721 6.749540 27 C 4.882193 7.240867 6.554898 10.498152 7.363984 28 C 6.137861 8.534740 7.908934 11.833976 8.745497 29 C 6.585753 8.991444 8.551326 12.879576 9.539226 30 C 5.874217 8.214208 7.955362 12.693991 9.079921 31 C 4.527824 6.848388 6.598255 11.451292 7.747349 32 H 6.812779 8.022507 7.120302 8.897971 7.200522 33 H 5.697667 7.608850 7.193528 11.235623 8.050092 34 H 2.452624 4.194905 3.175146 7.071904 3.772074 35 H 2.120054 4.267346 4.329129 9.790001 5.699090 36 H 3.489689 1.079781 2.208795 6.611407 2.940082 37 H 4.822861 2.753596 2.729232 4.584734 2.161150 38 H 6.859477 5.077118 4.648593 2.675413 3.403665 39 H 6.179947 5.875667 4.633375 2.675761 3.403988 40 H 3.778724 4.023007 2.686523 4.593564 2.150954 41 H 4.904098 7.143416 6.283404 9.740191 6.905423 42 H 7.650935 10.059249 9.629162 13.898217 10.611119 43 H 6.517836 8.773334 8.654934 13.585795 9.854571 44 H 3.356136 5.095527 4.951136 9.787900 6.059427 45 H 2.579640 3.931058 3.509181 8.029946 4.423475 46 H 2.771805 4.805704 4.202336 8.590483 5.102815 47 H 2.697416 4.501024 4.416727 9.468563 5.611732 48 H 3.440359 5.716455 5.412472 10.249648 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399696 0.000000 24 C 2.789276 2.426748 1.399153 0.000000 25 C 2.414421 2.789178 2.407554 1.386118 0.000000 26 C 8.005801 9.042354 8.998005 7.904756 6.702610 27 C 8.678786 9.581025 9.337538 8.131786 7.056658 28 C 10.061982 10.964317 10.698034 9.472127 8.421421 29 C 10.818262 11.820286 11.680865 10.510412 9.378201 30 C 10.293778 11.396356 11.419530 10.343176 9.121329 31 C 8.937301 10.064323 10.147691 9.121981 7.867722 32 H 7.958816 8.392592 8.116930 7.368072 6.879643 33 H 9.047017 10.005532 10.068198 9.183727 8.136185 34 H 5.091463 5.978172 5.818187 4.709179 3.526736 35 H 6.793366 8.061452 8.385689 7.534690 6.162456 36 H 2.942678 4.262020 5.272409 5.281519 4.281305 37 H 1.084395 2.133397 3.385686 3.873436 3.402004 38 H 2.146831 1.083860 2.157613 3.408533 3.873013 39 H 3.873250 3.408641 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390734 2.142428 1.083569 41 H 8.238907 9.026216 8.650794 7.392300 6.419016 42 H 11.896260 12.887135 12.719704 11.529602 10.419321 43 H 11.021439 12.176189 12.282711 11.252685 9.998095 44 H 6.996666 8.149035 8.469455 7.717651 6.493495 45 H 5.341698 6.429122 6.724695 6.024428 4.851741 46 H 6.461566 7.448729 7.319094 6.159433 4.927940 47 H 6.817081 7.974679 8.117555 7.145068 5.828676 48 H 7.844099 8.946240 8.938054 7.824664 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385302 0.000000 29 C 2.825231 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380712 1.390394 0.000000 31 C 1.394884 2.378959 2.720485 2.394077 1.384315 32 H 5.559198 5.492009 6.269137 7.036418 7.090011 33 H 3.050354 3.544787 3.919557 3.900522 3.445961 34 H 3.196760 3.609175 4.993507 5.877000 5.634920 35 H 2.758509 4.040218 4.998751 5.055828 4.099583 36 H 7.296789 8.316064 9.604907 10.031253 9.209542 37 H 8.304486 9.118190 10.487018 11.128927 10.480112 38 H 10.013653 10.597140 11.981315 12.807158 12.337509 39 H 8.131818 8.174405 9.461681 10.592758 10.567148 40 H 5.898252 6.137507 7.480524 8.486186 8.320325 41 H 2.146052 1.081634 2.145979 3.402897 3.867490 42 H 3.908210 3.404897 2.147717 1.083161 2.162210 43 H 3.410133 3.868855 3.377242 2.162191 1.083384 44 H 2.752830 3.993127 4.928717 4.988005 4.059282 45 H 3.461358 4.469093 5.690023 6.121678 5.431054 46 H 3.332432 3.678470 4.770644 5.476052 5.248194 47 H 4.010138 4.743002 5.666676 5.989828 5.425338 48 H 2.668734 3.205916 3.956636 4.270807 3.875411 31 32 33 34 35 31 C 0.000000 32 H 6.399060 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434749 5.026440 4.940852 0.000000 35 H 2.823935 7.125607 4.717463 3.490659 0.000000 36 H 7.846064 8.836695 8.537578 5.235152 5.212417 37 H 9.101460 8.416459 9.218393 5.621911 6.806265 38 H 10.990833 9.139049 10.837115 6.998874 8.928197 39 H 9.422436 7.416011 9.464167 4.995893 8.072178 40 H 7.124742 6.526657 7.564243 2.752305 5.623901 41 H 3.367027 5.154233 4.128092 3.169642 4.522700 42 H 3.386796 7.794720 4.662506 6.930423 6.063101 43 H 2.135613 7.882515 3.961347 6.556487 4.572287 44 H 2.821855 5.161066 2.695716 3.633794 2.562390 45 H 4.113927 4.605685 3.796495 2.539994 3.070421 46 H 4.258897 7.390234 6.180774 2.647588 3.061409 47 H 4.432537 8.586713 6.758154 3.888663 2.512398 48 H 3.076599 7.833203 5.640950 3.742622 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336691 0.000000 38 H 4.726931 2.457350 0.000000 39 H 6.291862 4.957376 4.303538 0.000000 40 H 4.747474 4.298133 4.956574 2.472080 0.000000 41 H 8.219152 8.789817 10.064643 7.332436 5.455169 42 H 11.095176 12.211996 13.878516 11.571175 9.507598 43 H 9.719629 11.124084 13.085581 11.529043 9.238600 44 H 5.985606 6.999980 8.945169 8.242413 6.076075 45 H 4.836563 5.447356 7.241073 6.599013 4.561570 46 H 5.816556 6.899054 8.475662 6.380676 4.040590 47 H 5.392989 7.007488 8.908494 7.556059 5.157840 48 H 6.714274 8.125820 9.936733 8.085676 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950467 2.518446 0.000000 44 H 4.475956 5.984963 4.539064 0.000000 45 H 4.538455 7.176846 6.087651 1.771934 0.000000 46 H 3.518112 6.435905 6.082600 4.762060 4.411493 47 H 4.911908 6.909254 6.005728 4.906618 4.853138 48 H 3.563962 5.172019 4.573564 4.424006 4.756351 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 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): 0.2319005 0.0729713 0.0655477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4702504673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4277941447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000110 0.000008 0.000004 Rot= 1.000000 0.000000 -0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2340 2304. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3044 2536. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000500 0.000001541 0.000001601 2 9 0.000000315 0.000001993 0.000001419 3 9 -0.000001436 -0.000000606 -0.000000603 4 8 0.000000673 0.000000677 -0.000001734 5 7 0.000001557 -0.000001471 0.000000337 6 7 0.000000294 0.000001101 0.000002820 7 7 0.000000851 0.000000525 0.000001503 8 7 0.000000109 0.000000361 -0.000001051 9 7 0.000000772 -0.000003566 -0.000001268 10 6 0.000003239 -0.000004468 -0.000004329 11 6 0.000002379 -0.000001210 -0.000001967 12 6 0.000002501 0.000001885 0.000000061 13 6 -0.000001007 -0.000001174 0.000001844 14 6 0.000000130 0.000002670 -0.000000247 15 6 -0.000002885 0.000000773 -0.000000161 16 6 -0.000000419 0.000001072 0.000001039 17 6 0.000001227 0.000001957 0.000001438 18 6 -0.000000786 -0.000000203 0.000001292 19 6 -0.000001724 -0.000001675 -0.000002893 20 6 -0.000000602 0.000000265 -0.000001182 21 6 0.000000139 -0.000000501 0.000000804 22 6 -0.000000614 -0.000000651 0.000000248 23 6 0.000001264 -0.000002394 -0.000000633 24 6 -0.000000543 -0.000001648 -0.000001968 25 6 0.000000422 -0.000000977 -0.000001099 26 6 0.000000659 -0.000000054 -0.000000432 27 6 -0.000001404 -0.000000143 0.000000160 28 6 -0.000001023 0.000000266 -0.000001066 29 6 -0.000001027 0.000000614 0.000000597 30 6 -0.000000482 0.000001400 0.000001049 31 6 -0.000000420 0.000001325 -0.000000462 32 1 0.000002101 -0.000002679 -0.000000691 33 1 0.000001951 0.000000481 0.000000729 34 1 -0.000002112 -0.000000814 -0.000000133 35 1 0.000000100 0.000001446 0.000001148 36 1 0.000000142 0.000001508 0.000000943 37 1 0.000001251 -0.000000122 0.000000392 38 1 0.000000794 -0.000001071 -0.000000530 39 1 -0.000000866 -0.000002221 -0.000001737 40 1 -0.000000851 -0.000001185 -0.000000542 41 1 -0.000001048 -0.000000778 -0.000000253 42 1 -0.000000820 0.000000730 0.000000242 43 1 -0.000000136 0.000001863 0.000001439 44 1 0.000001622 0.000000317 0.000001990 45 1 0.000000811 0.000000168 0.000000177 46 1 -0.000001277 0.000000697 0.000000307 47 1 -0.000001473 0.000002347 0.000000783 48 1 -0.000001848 0.000001629 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004468 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002425 RMS 0.000000452 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= -1.04D-09 DEPred=-8.35D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.61D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00296 0.00342 0.00593 0.00805 Eigenvalues --- 0.00904 0.01100 0.01305 0.01486 0.01632 Eigenvalues --- 0.01799 0.01867 0.02078 0.02102 0.02128 Eigenvalues --- 0.02157 0.02164 0.02190 0.02192 0.02203 Eigenvalues --- 0.02213 0.02219 0.02223 0.02239 0.02242 Eigenvalues --- 0.02252 0.02268 0.02276 0.02294 0.02324 Eigenvalues --- 0.02425 0.02474 0.02539 0.03011 0.03829 Eigenvalues --- 0.04398 0.04677 0.04989 0.05261 0.05529 Eigenvalues --- 0.05555 0.05641 0.05948 0.06041 0.06611 Eigenvalues --- 0.07098 0.08410 0.08499 0.09524 0.12704 Eigenvalues --- 0.15349 0.15750 0.15918 0.15972 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16017 0.16045 0.16135 0.17094 0.18071 Eigenvalues --- 0.19006 0.19474 0.20619 0.22024 0.22311 Eigenvalues --- 0.22568 0.22937 0.23324 0.23397 0.24001 Eigenvalues --- 0.24097 0.24545 0.24696 0.24973 0.24987 Eigenvalues --- 0.25019 0.25189 0.25472 0.25891 0.26099 Eigenvalues --- 0.27392 0.28162 0.29108 0.30161 0.30425 Eigenvalues --- 0.31163 0.32850 0.34501 0.34517 0.34588 Eigenvalues --- 0.34623 0.34766 0.34833 0.35058 0.35395 Eigenvalues --- 0.35421 0.35505 0.35541 0.35567 0.35587 Eigenvalues --- 0.35607 0.35833 0.35910 0.36070 0.36485 Eigenvalues --- 0.39638 0.40191 0.40602 0.42054 0.42600 Eigenvalues --- 0.43110 0.43634 0.45635 0.45932 0.46663 Eigenvalues --- 0.46805 0.46974 0.47059 0.47173 0.47734 Eigenvalues --- 0.47999 0.48232 0.49260 0.50502 0.52223 Eigenvalues --- 0.52991 0.53474 0.54110 0.56070 0.59791 Eigenvalues --- 0.63703 0.67013 1.28374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.53733512D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92708 0.13511 -0.04594 -0.02454 0.00829 Iteration 1 RMS(Cart)= 0.00004981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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-0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.972675D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927860 6.677461 2 9 0 -2.006625 10.812441 2.835587 3 9 0 2.412533 9.468886 0.000296 4 8 0 1.073002 8.393392 4.471694 5 7 0 1.117122 11.170084 5.084215 6 7 0 2.152221 10.906955 5.913812 7 7 0 2.698758 12.551936 4.461728 8 7 0 -0.511440 7.358179 6.486312 9 7 0 3.789831 4.281503 11.978331 10 6 0 3.071492 11.760138 5.502017 11 6 0 1.463111 12.146111 4.227245 12 6 0 -0.104856 10.396224 5.145464 13 6 0 -0.064420 9.169052 4.193661 14 6 0 -1.365210 8.319591 4.372337 15 6 0 -1.373911 7.104402 3.433691 16 6 0 -1.499452 7.859434 5.800526 17 6 0 -2.209279 7.235698 8.040674 18 6 0 -0.890988 7.007047 7.765407 19 6 0 2.997814 4.743873 11.268250 20 6 0 0.109624 6.428794 8.681410 21 6 0 -0.108394 6.398289 10.064254 22 6 0 0.832829 5.843370 10.916342 23 6 0 2.017447 5.315843 10.389514 24 6 0 2.251158 5.348538 9.010405 25 6 0 1.300467 5.902289 8.167276 26 6 0 0.062718 9.652298 2.751564 27 6 0 1.188267 9.325197 1.997446 28 6 0 1.313673 9.799301 0.701854 29 6 0 0.353486 10.599913 0.105923 30 6 0 -0.775076 10.932386 0.846871 31 6 0 -0.898884 10.457693 2.141347 32 1 0 4.042835 11.817582 5.972563 33 1 0 0.793044 12.525645 3.469359 34 1 0 0.904172 7.946056 5.320600 35 1 0 -2.219743 8.957258 4.136018 36 1 0 -2.757803 7.022106 8.945895 37 1 0 -1.011517 6.825455 10.485928 38 1 0 0.658265 5.825234 11.985899 39 1 0 3.169796 4.939939 8.605229 40 1 0 1.475223 5.923896 7.098111 41 1 0 1.961464 8.705076 2.430515 42 1 0 0.486058 10.953345 -0.909334 43 1 0 -1.558309 11.555689 0.432430 44 1 0 -0.946327 11.045107 4.900994 45 1 0 -0.210016 10.061579 6.177807 46 1 0 -0.494866 6.482301 3.614840 47 1 0 -2.270629 6.503212 3.600073 48 1 0 -1.365130 7.426809 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.728000 5.419683 0.000000 4 O 4.649052 4.244142 4.790034 0.000000 5 N 5.471995 3.865492 5.515287 2.843791 0.000000 6 N 5.994200 5.174978 6.091426 3.092316 1.352367 7 N 7.660712 5.273595 5.430607 4.465050 2.190565 8 N 2.553178 5.243596 7.421125 2.764201 4.375924 9 N 9.348827 12.642856 13.125518 8.979889 10.105679 10 C 7.269448 5.813368 5.996081 4.048519 2.083815 11 C 6.607059 3.969188 5.092743 3.780851 1.344148 12 C 4.096417 3.020843 5.802581 2.419225 1.447702 13 C 4.035568 2.883965 4.879498 1.404520 2.488626 14 C 2.848934 2.997885 5.891261 2.441351 3.846304 15 C 3.717694 3.808885 5.631709 2.954036 5.045716 16 C 1.733228 4.215250 7.178902 2.944220 4.280183 17 C 1.717993 6.318789 9.539180 4.985102 5.940117 18 C 2.539597 6.326831 8.790384 4.077715 5.343424 19 C 8.191566 11.531770 12.232542 7.950916 9.114575 20 C 3.986059 7.607136 9.481945 4.744413 6.036116 21 C 4.704288 8.679956 10.819746 6.054161 7.005191 22 C 6.078603 9.902160 11.610336 6.934969 7.903696 23 C 6.760587 10.171900 11.195521 6.736756 7.951661 24 C 6.292509 9.279619 9.908853 5.590983 7.112764 25 C 4.975488 7.967017 8.980917 4.462585 6.106435 26 C 5.265278 2.373851 3.622809 2.358890 2.976021 27 C 6.429404 3.622390 2.346930 2.646403 3.596778 28 C 7.599786 4.074757 1.344935 4.030657 4.595952 29 C 7.843677 3.614741 2.351606 4.944328 5.068691 30 C 6.923994 2.342240 3.608237 4.795958 4.646719 31 C 5.600115 1.354587 4.065380 3.685130 3.637617 32 H 8.070216 6.888170 6.621346 4.774683 3.125414 33 H 6.764977 3.342885 4.899073 4.261286 2.133151 34 H 4.126568 4.781651 5.735835 0.974298 3.239689 35 H 2.848923 2.275575 6.230886 3.357498 4.114650 36 H 2.453866 7.229577 10.618044 6.047642 6.865373 37 H 4.432335 8.684124 11.342854 6.555506 7.251580 38 H 6.777283 10.756491 12.649440 7.951776 8.741351 39 H 7.114969 9.724730 9.753444 5.780052 7.444845 40 H 4.914970 7.361402 7.989022 3.627432 5.630852 41 H 6.571631 4.511186 2.587051 2.247871 3.719046 42 H 8.877846 4.500861 2.596604 5.987764 6.030576 43 H 7.363396 2.555106 4.506559 5.765377 5.380123 44 H 4.130559 2.333296 6.146808 3.360592 2.075334 45 H 3.542153 3.868078 6.737261 2.709207 2.045977 46 H 4.208261 4.652177 5.517027 2.616234 5.170385 47 H 3.467220 4.384472 6.609511 3.938575 5.954766 48 H 4.613242 3.474544 4.914475 3.348392 5.237542 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473998 6.432684 0.000000 9 N 9.129993 11.228972 7.624247 0.000000 10 C 1.320059 1.359439 5.760511 9.919105 0.000000 11 C 2.203381 1.321552 5.650356 11.284725 2.088278 12 C 2.438360 3.602060 3.345580 9.962252 3.475137 13 C 3.300412 4.376176 2.955560 9.967169 4.273110 14 C 4.630650 5.868268 2.474293 10.036520 5.726942 15 C 5.748393 6.878890 3.182256 10.375156 6.761321 16 C 4.757618 6.437152 1.302969 8.885009 6.016488 17 C 6.084764 8.072179 2.305147 7.760266 7.402829 18 C 5.281932 7.385551 1.379651 6.862025 6.589087 19 C 8.207838 10.362626 6.482005 1.159867 9.082007 20 C 5.646744 7.874147 2.463317 5.387436 6.877822 21 C 6.531816 8.782697 3.726326 4.831214 7.724967 22 C 7.239199 9.494661 4.871024 3.508719 8.326745 23 C 7.163142 9.378905 5.079507 2.595293 8.156444 24 C 6.363542 8.531105 4.247546 3.509225 7.354614 25 C 5.554301 7.739774 2.868495 4.831979 6.674918 26 C 3.992492 4.275660 4.420518 11.307963 4.589193 27 C 4.332330 4.331987 5.187300 11.481509 4.664492 28 C 5.393938 4.861287 6.538354 12.795952 5.475068 29 C 6.087799 5.318245 7.208765 13.881096 6.152357 30 C 5.851803 5.268554 6.681897 13.747073 6.095214 31 C 4.872635 4.765821 5.351245 12.525798 5.362308 32 H 2.099313 2.151381 6.394657 9.639801 1.080843 33 H 3.231543 2.148775 6.124246 12.220851 3.147860 34 H 3.267483 5.017204 1.925731 8.129044 4.390605 35 H 5.106460 6.100774 3.316509 10.930669 6.141600 36 H 6.956574 8.969997 3.347931 7.718684 8.263773 37 H 6.897255 9.102182 4.065809 5.634883 8.115506 38 H 8.057670 10.296858 5.827829 3.491398 9.115234 39 H 6.624534 8.679457 4.887657 3.492248 7.493644 40 H 5.166407 7.237296 2.525528 5.645477 6.257580 41 H 4.125290 4.412229 4.937497 10.680436 4.472101 42 H 7.023786 6.024936 8.283465 14.883558 6.959943 43 H 6.650897 5.945618 7.440733 14.656883 6.868593 44 H 3.262804 3.968644 4.036805 10.875028 4.124969 45 H 2.522800 4.196162 2.737591 9.113404 3.756341 46 H 5.645343 6.910638 3.002131 9.651432 6.643486 47 H 6.656422 7.875553 3.486559 10.576407 7.732460 48 H 6.074504 6.861026 4.184771 11.331391 6.938679 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346245 1.553549 0.000000 14 C 4.760536 2.549240 1.563830 0.000000 15 C 5.839285 3.921321 2.560293 1.535518 0.000000 16 C 5.443123 2.968048 2.521197 1.506483 2.487518 17 C 7.220862 4.774910 4.810176 3.917139 4.683948 18 C 6.668610 4.355299 4.256155 3.668867 4.359640 19 C 10.330740 8.891802 8.888717 8.909284 9.277090 20 C 7.372871 5.318780 5.261102 4.931365 5.495078 21 C 8.341328 6.338611 6.491758 6.137500 6.787083 22 C 9.212265 7.410181 7.553785 7.333966 7.902530 23 C 9.215932 7.603585 7.587488 7.528033 7.942526 24 C 8.349050 6.779949 6.569570 6.589154 6.879239 25 C 7.384823 5.594795 5.322055 5.229794 5.568142 26 C 3.218359 2.512422 1.526216 2.538108 3.003494 27 C 3.606258 3.567812 2.533173 3.629269 3.682321 28 C 4.237716 4.702575 3.806451 4.778954 4.684926 29 C 4.539525 5.064438 4.351047 5.133816 5.126064 30 C 4.231966 4.383442 3.849075 4.427625 4.658723 31 C 3.575017 3.107890 2.562990 3.125101 3.624964 32 H 3.131939 4.461804 5.200841 6.636537 7.615844 33 H 1.080476 2.854818 3.539290 4.812932 5.838394 34 H 4.375877 2.655585 1.924547 2.487735 3.075463 35 H 4.872424 2.749973 2.166471 1.092105 2.154477 36 H 8.144766 5.732895 5.869193 4.953809 5.683866 37 H 8.579293 6.487911 6.781008 6.303455 7.067050 38 H 10.039820 8.262437 8.510134 8.263329 8.882921 39 H 8.602815 7.243229 6.914295 7.064397 7.216300 40 H 6.852588 5.129444 4.619238 4.608389 4.789481 41 H 3.913734 3.807966 2.725466 3.871180 3.833178 42 H 5.363000 6.109021 5.433901 6.185458 6.093908 43 H 4.886532 5.066515 4.698361 5.102204 5.371734 44 H 2.733412 1.090362 2.190357 2.807736 4.226696 45 H 3.308976 1.090311 2.180513 2.762013 4.198776 46 H 6.023907 4.220629 2.781896 2.169546 1.092037 47 H 6.795328 4.715332 3.510899 2.171500 1.092344 48 H 5.800500 4.242364 2.824894 2.173995 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734864 6.613641 5.702161 0.000000 20 C 3.596575 2.537508 1.474674 4.227569 0.000000 21 C 4.716923 3.034773 2.503545 3.719573 1.400258 22 C 5.972908 4.411628 3.775458 2.453546 2.420882 23 C 6.316427 5.202701 4.266744 1.435425 2.792144 24 C 5.538502 4.939357 3.764805 2.453768 2.421025 25 C 4.155896 3.756637 2.486859 3.720074 1.399874 26 C 3.866640 6.243125 5.748525 10.258721 6.749537 27 C 4.882184 7.240851 6.554884 10.498133 7.363966 28 C 6.137852 8.534726 7.908920 11.833952 8.745477 29 C 6.585750 8.991439 8.551321 12.879565 9.539217 30 C 5.874219 8.214209 7.955367 12.693995 9.079924 31 C 4.527828 6.848390 6.598263 11.451303 7.747357 32 H 6.812744 8.022448 7.120264 8.897963 7.200489 33 H 5.697666 7.608837 7.193533 11.235643 8.050101 34 H 2.452599 4.194876 3.175125 7.071905 3.772059 35 H 2.120052 4.267343 4.329131 9.790007 5.699093 36 H 3.489687 1.079781 2.208795 6.611414 2.940087 37 H 4.822881 2.753579 2.729237 4.584730 2.161153 38 H 6.859487 5.077108 4.648594 2.675415 3.403666 39 H 6.179943 5.875685 4.633380 2.675762 3.403990 40 H 3.778720 4.023034 2.686532 4.593560 2.150957 41 H 4.904083 7.143393 6.283380 9.740160 6.905394 42 H 7.650932 10.059244 9.629157 13.898202 10.611109 43 H 6.517839 8.773338 8.654942 13.585805 9.854579 44 H 3.356131 5.095511 4.951147 9.787939 6.059449 45 H 2.579617 3.931021 3.509183 8.029992 4.423497 46 H 2.771807 4.805708 4.202319 8.590439 5.102784 47 H 2.697415 4.501027 4.416704 9.468511 5.611696 48 H 3.440363 5.716459 5.412463 10.249618 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414422 2.789179 2.407554 1.386117 0.000000 26 C 8.005829 9.042379 8.998004 7.904727 6.702576 27 C 8.678797 9.581032 9.337519 8.131737 7.056606 28 C 10.061993 10.964323 10.698012 9.472075 8.421366 29 C 10.818287 11.820306 11.680855 10.510370 9.378158 30 C 10.293816 11.396389 11.419534 10.343149 9.121298 31 C 8.937343 10.064361 10.147702 9.121962 7.867698 32 H 7.958856 8.392635 8.116913 7.367980 6.879538 33 H 9.047084 10.005596 10.068215 9.183689 8.136138 34 H 5.091476 5.978186 5.818186 4.709154 3.526697 35 H 6.793386 8.061470 8.385695 7.534684 6.162447 36 H 2.942659 4.262009 5.272417 5.281542 4.281331 37 H 1.084394 2.133392 3.385683 3.873436 3.402007 38 H 2.146830 1.083861 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147629 40 H 3.395718 3.872731 3.390733 2.142424 1.083568 41 H 8.238905 9.026209 8.650763 7.392241 6.418953 42 H 11.896283 12.887153 12.719691 11.529556 10.419274 43 H 11.021482 12.176229 12.282721 11.252663 9.998069 44 H 6.996735 8.149103 8.469491 7.717646 6.493478 45 H 5.341768 6.429194 6.724736 6.024429 4.851725 46 H 6.461530 7.448688 7.319054 6.159399 4.927912 47 H 6.817031 7.974625 8.117509 7.145035 5.828652 48 H 7.844082 8.946218 8.938028 7.824638 6.542563 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405787 1.385302 0.000000 29 C 2.825232 2.428913 1.384944 0.000000 30 C 2.443027 2.785964 2.380711 1.390394 0.000000 31 C 1.394885 2.378960 2.720483 2.394077 1.384315 32 H 5.559192 5.492003 6.269143 7.036439 7.090032 33 H 3.050365 3.544798 3.919578 3.900558 3.446000 34 H 3.196757 3.609168 4.993499 5.876995 5.634917 35 H 2.758518 4.040223 4.998755 5.055837 4.099595 36 H 7.296780 8.316048 9.604893 10.031248 9.209543 37 H 8.304542 9.118228 10.487058 11.128983 10.480181 38 H 10.013693 10.597162 11.981338 12.807196 12.337561 39 H 8.131768 8.174334 9.461603 10.592691 10.567097 40 H 5.898188 6.137424 7.480439 8.486113 8.320265 41 H 2.146052 1.081634 2.145981 3.402899 3.867491 42 H 3.908211 3.404898 2.147717 1.083161 2.162211 43 H 3.410133 3.868856 3.377242 2.162192 1.083385 44 H 2.752842 3.993141 4.928734 4.988027 4.059303 45 H 3.461363 4.469102 5.690034 6.121691 5.431065 46 H 3.332420 3.678445 4.770618 5.476031 5.248182 47 H 4.010140 4.742993 5.666666 5.989827 5.425346 48 H 2.668744 3.205917 3.956632 4.270804 3.875415 31 32 33 34 35 31 C 0.000000 32 H 6.399071 0.000000 33 H 2.983733 4.162755 0.000000 34 H 4.434747 5.026428 4.940858 0.000000 35 H 2.823949 7.125604 4.717489 3.490646 0.000000 36 H 7.846064 8.836628 8.537559 5.235123 5.212412 37 H 9.101532 8.416548 9.218506 5.621941 6.806302 38 H 10.990888 9.139134 10.837211 6.998898 8.928222 39 H 9.422395 7.415868 9.464092 4.995856 8.072164 40 H 7.124690 6.526486 7.564145 2.752230 5.623882 41 H 3.367027 5.154212 4.128093 3.169633 4.522702 42 H 3.386796 7.794747 4.662544 6.930418 6.063109 43 H 2.135611 7.882542 3.961390 6.556483 4.572298 44 H 2.821872 5.161077 2.695734 3.633804 2.562398 45 H 4.113934 4.605694 3.796504 2.540011 3.070411 46 H 4.258890 7.390184 6.180767 2.647547 3.061411 47 H 4.432549 8.586681 6.758172 3.888622 2.512404 48 H 3.076609 7.833192 5.640975 3.742603 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726907 2.457342 0.000000 39 H 6.291892 4.957377 4.303541 0.000000 40 H 4.747513 4.298138 4.956574 2.472075 0.000000 41 H 8.219128 8.789840 10.064651 7.332354 5.455075 42 H 11.095171 12.212052 13.878553 11.571102 9.507522 43 H 9.719633 11.124159 13.085640 11.528997 9.238545 44 H 5.985584 7.000086 8.945260 8.242384 6.076020 45 H 4.836520 5.447459 7.241165 6.598993 4.561514 46 H 5.816565 6.899025 8.475618 6.380644 4.040575 47 H 5.392996 7.007439 8.908432 7.556033 5.157837 48 H 6.714279 8.125812 9.936710 8.085647 5.700136 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475965 5.984986 4.539084 0.000000 45 H 4.538461 7.176861 6.087661 1.771929 0.000000 46 H 3.518084 6.435883 6.082590 4.762059 4.411481 47 H 4.911893 6.909252 6.005738 4.906627 4.853124 48 H 3.563962 5.172014 4.573566 4.424022 4.756352 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729713 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4700804523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4276241210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000091 0.000004 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2407 74. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 0.000001956 0.000001846 2 9 0.000000092 0.000002002 0.000002001 3 9 -0.000002586 -0.000000189 0.000000092 4 8 -0.000001272 0.000001811 -0.000002556 5 7 0.000001967 -0.000001682 0.000001266 6 7 0.000001241 -0.000003886 -0.000002368 7 7 0.000002358 -0.000003677 -0.000002191 8 7 0.000000881 -0.000000414 0.000000804 9 7 0.000000326 -0.000003695 -0.000001398 10 6 0.000000339 0.000001419 0.000001314 11 6 0.000002339 0.000001472 -0.000000404 12 6 0.000001982 0.000002497 0.000000905 13 6 0.000001984 -0.000001993 0.000001038 14 6 -0.000000117 0.000001784 -0.000000023 15 6 -0.000001667 0.000000921 0.000000380 16 6 -0.000002539 -0.000000012 -0.000000018 17 6 0.000000738 0.000000619 0.000001626 18 6 -0.000000495 0.000001136 0.000000464 19 6 -0.000000641 -0.000001436 -0.000002396 20 6 0.000000079 -0.000000249 -0.000000729 21 6 0.000000588 -0.000000238 -0.000000205 22 6 0.000000262 -0.000001117 -0.000000295 23 6 0.000000373 -0.000002325 -0.000000982 24 6 -0.000000455 -0.000001860 -0.000001038 25 6 -0.000001599 -0.000000348 -0.000000552 26 6 -0.000000128 0.000000899 0.000000121 27 6 -0.000001672 0.000000291 0.000000418 28 6 0.000000461 -0.000000341 -0.000002469 29 6 -0.000000886 0.000000555 0.000001283 30 6 -0.000000734 0.000001383 0.000001050 31 6 0.000000319 0.000000735 -0.000000164 32 1 0.000002063 -0.000002770 -0.000000867 33 1 0.000001618 -0.000000263 0.000000349 34 1 -0.000001459 -0.000000813 0.000000549 35 1 0.000000190 0.000002021 0.000000572 36 1 -0.000000001 0.000001450 0.000001011 37 1 0.000000904 0.000000157 0.000000122 38 1 0.000001019 -0.000001157 -0.000000703 39 1 -0.000001168 -0.000002136 -0.000001497 40 1 -0.000001068 -0.000000964 -0.000000987 41 1 -0.000001024 -0.000000769 -0.000000476 42 1 -0.000000765 0.000000754 0.000000072 43 1 0.000000044 0.000001840 0.000001244 44 1 0.000001212 0.000000964 0.000001316 45 1 0.000001331 0.000000192 0.000000361 46 1 -0.000001911 0.000001063 0.000000249 47 1 -0.000001977 0.000002220 0.000001007 48 1 -0.000001902 0.000002190 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003886 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002680 RMS 0.000000498 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.08D-10 DEPred=-3.97D-10 R= 5.24D-01 Trust test= 5.24D-01 RLast= 2.64D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00182 0.00294 0.00346 0.00483 0.00795 Eigenvalues --- 0.00904 0.01101 0.01328 0.01540 0.01633 Eigenvalues --- 0.01799 0.01863 0.02076 0.02101 0.02123 Eigenvalues --- 0.02156 0.02164 0.02190 0.02192 0.02204 Eigenvalues --- 0.02215 0.02219 0.02224 0.02239 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02296 0.02357 Eigenvalues --- 0.02451 0.02514 0.02552 0.03009 0.04352 Eigenvalues --- 0.04570 0.04969 0.05160 0.05433 0.05549 Eigenvalues --- 0.05629 0.05932 0.06019 0.06248 0.06627 Eigenvalues --- 0.07104 0.08418 0.08496 0.09522 0.12698 Eigenvalues --- 0.15367 0.15715 0.15909 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16063 0.16233 0.17148 0.17867 Eigenvalues --- 0.19025 0.19489 0.20602 0.22022 0.22381 Eigenvalues --- 0.22737 0.22939 0.23332 0.23428 0.24051 Eigenvalues --- 0.24135 0.24685 0.24783 0.24947 0.24975 Eigenvalues --- 0.25038 0.25242 0.25499 0.25898 0.26227 Eigenvalues --- 0.27432 0.27937 0.29282 0.30118 0.30499 Eigenvalues --- 0.31031 0.32888 0.34465 0.34495 0.34586 Eigenvalues --- 0.34617 0.34654 0.34831 0.35060 0.35400 Eigenvalues --- 0.35483 0.35504 0.35544 0.35575 0.35609 Eigenvalues --- 0.35662 0.35838 0.35908 0.36093 0.36477 Eigenvalues --- 0.39908 0.40185 0.40708 0.42172 0.42616 Eigenvalues --- 0.43148 0.43807 0.45602 0.45892 0.46654 Eigenvalues --- 0.46774 0.47007 0.47119 0.47224 0.47678 Eigenvalues --- 0.48109 0.48232 0.49565 0.51150 0.52419 Eigenvalues --- 0.53040 0.53810 0.54446 0.56443 0.59833 Eigenvalues --- 0.64243 0.67388 1.28496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27212315D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64568 0.35999 0.00745 -0.00920 -0.00391 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 3.27533 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.727057D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927848 6.677460 2 9 0 -2.006620 10.812446 2.835601 3 9 0 2.412528 9.468887 0.000297 4 8 0 1.072998 8.393385 4.471692 5 7 0 1.117129 11.170075 5.084213 6 7 0 2.152224 10.906949 5.913814 7 7 0 2.698773 12.551908 4.461708 8 7 0 -0.511446 7.358169 6.486309 9 7 0 3.789837 4.281527 11.978335 10 6 0 3.071493 11.760136 5.502021 11 6 0 1.463124 12.146088 4.227230 12 6 0 -0.104850 10.396221 5.145471 13 6 0 -0.064419 9.169049 4.193666 14 6 0 -1.365212 8.319592 4.372336 15 6 0 -1.373916 7.104413 3.433679 16 6 0 -1.499460 7.859422 5.800522 17 6 0 -2.209285 7.235685 8.040673 18 6 0 -0.890994 7.007039 7.765406 19 6 0 2.997820 4.743894 11.268252 20 6 0 0.109621 6.428793 8.681409 21 6 0 -0.108401 6.398281 10.064253 22 6 0 0.832825 5.843368 10.916342 23 6 0 2.017451 5.315856 10.389515 24 6 0 2.251165 5.348559 9.010407 25 6 0 1.300471 5.902303 8.167277 26 6 0 0.062719 9.652299 2.751570 27 6 0 1.188265 9.325196 1.997449 28 6 0 1.313670 9.799301 0.701856 29 6 0 0.353483 10.599917 0.105931 30 6 0 -0.775077 10.932392 0.846882 31 6 0 -0.898883 10.457696 2.141356 32 1 0 4.042834 11.817582 5.972571 33 1 0 0.793061 12.525612 3.469334 34 1 0 0.904160 7.946042 5.320594 35 1 0 -2.219741 8.957266 4.136020 36 1 0 -2.757810 7.022092 8.945894 37 1 0 -1.011530 6.825436 10.485925 38 1 0 0.658259 5.825226 11.985898 39 1 0 3.169809 4.939973 8.605233 40 1 0 1.475229 5.923915 7.098112 41 1 0 1.961461 8.705072 2.430516 42 1 0 0.486055 10.953351 -0.909326 43 1 0 -1.558309 11.555698 0.432444 44 1 0 -0.946322 11.045105 4.901008 45 1 0 -0.210005 10.061575 6.177814 46 1 0 -0.494868 6.482313 3.614820 47 1 0 -2.270633 6.503221 3.600059 48 1 0 -1.365138 7.426834 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649055 4.244137 4.790033 0.000000 5 N 5.472006 3.865484 5.515279 2.843789 0.000000 6 N 5.994210 5.174970 6.091425 3.092321 1.352366 7 N 7.660723 5.273583 5.430574 4.465036 2.190564 8 N 2.553177 5.243591 7.421125 2.764203 4.375929 9 N 9.348825 12.642840 13.125512 8.979882 10.105661 10 C 7.269457 5.813359 5.996084 4.048527 2.083813 11 C 6.607070 3.969175 5.092714 3.780838 1.344149 12 C 4.096427 3.020840 5.802581 2.419226 1.447700 13 C 4.035572 2.883962 4.879499 1.404518 2.488621 14 C 2.848937 2.997879 5.891258 2.441350 3.846301 15 C 3.717699 3.808874 5.631696 2.954033 5.045708 16 C 1.733228 4.215249 7.178902 2.944223 4.280194 17 C 1.717993 6.318787 9.539181 4.985106 5.940126 18 C 2.539596 6.326825 8.790385 4.077717 5.343427 19 C 8.191564 11.531754 12.232535 7.950909 9.114556 20 C 3.986056 7.607126 9.481943 4.744411 6.036111 21 C 4.704286 8.679948 10.819746 6.054162 7.005193 22 C 6.078601 9.902149 11.610335 6.934968 7.903693 23 C 6.760586 10.171886 11.195516 6.736750 7.951646 24 C 6.292507 9.279603 9.908845 5.590973 7.112740 25 C 4.975486 7.967002 8.980910 4.462576 6.106416 26 C 5.265281 2.373851 3.622809 2.358887 2.976012 27 C 6.429406 3.622389 2.346930 2.646401 3.596769 28 C 7.599787 4.074759 1.344934 4.030656 4.595944 29 C 7.843676 3.614742 2.351606 4.944325 5.068681 30 C 6.923993 2.342241 3.608237 4.795955 4.646710 31 C 5.600116 1.354587 4.065380 3.685127 3.637609 32 H 8.070224 6.888162 6.621354 4.774692 3.125411 33 H 6.764986 3.342868 4.899026 4.261265 2.133152 34 H 4.126564 4.781643 5.735834 0.974299 3.239695 35 H 2.848930 2.275566 6.230880 3.357495 4.114644 36 H 2.453865 7.229574 10.618046 6.047646 6.865383 37 H 4.432332 8.684118 11.342856 6.555511 7.251590 38 H 6.777281 10.756481 12.649441 7.951776 8.741351 39 H 7.114967 9.724712 9.753432 5.780037 7.444813 40 H 4.914969 7.361386 7.989013 3.627417 5.630827 41 H 6.571632 4.511185 2.587052 2.247868 3.719038 42 H 8.877846 4.500863 2.596603 5.987761 6.030567 43 H 7.363396 2.555108 4.506559 5.765373 5.380115 44 H 4.130566 2.333295 6.146812 3.360593 2.075334 45 H 3.542170 3.868077 6.737260 2.709208 2.045976 46 H 4.208268 4.652164 5.517005 2.616225 5.170373 47 H 3.467224 4.384464 6.609497 3.938570 5.954760 48 H 4.613243 3.474527 4.914462 3.348390 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.474006 6.432685 0.000000 9 N 9.129973 11.228949 7.624245 0.000000 10 C 1.320059 1.359439 5.760520 9.919086 0.000000 11 C 2.203382 1.321551 5.650357 11.284705 2.088278 12 C 2.438356 3.602057 3.345583 9.962234 3.475133 13 C 3.300412 4.376164 2.955560 9.967158 4.273110 14 C 4.630651 5.868258 2.474294 10.036520 5.726943 15 C 5.748392 6.878869 3.182262 10.375171 6.761320 16 C 4.757631 6.437158 1.302969 8.885008 6.016501 17 C 6.084773 8.072189 2.305147 7.760264 7.402839 18 C 5.281938 7.385554 1.379651 6.862024 6.589093 19 C 8.207818 10.362603 6.482003 1.159868 9.081987 20 C 5.646741 7.874142 2.463316 5.387436 6.877820 21 C 6.531818 8.782702 3.726327 4.831214 7.724971 22 C 7.239195 9.494660 4.871024 3.508718 8.326743 23 C 7.163126 9.378888 5.079505 2.595292 8.156430 24 C 6.363519 8.531075 4.247543 3.509226 7.354592 25 C 5.554283 7.739750 2.868491 4.831980 6.674902 26 C 3.992489 4.275638 4.420518 11.307953 4.589192 27 C 4.332329 4.331959 5.187300 11.481501 4.664494 28 C 5.393938 4.861259 6.538354 12.795945 5.475070 29 C 6.087795 5.318218 7.208763 13.881086 6.152355 30 C 5.851799 5.268532 6.681894 13.747062 6.095210 31 C 4.872631 4.765804 5.351243 12.525787 5.362304 32 H 2.099312 2.151381 6.394667 9.639779 1.080843 33 H 3.231544 2.148775 6.124242 12.220831 3.147860 34 H 3.267499 5.017203 1.925728 8.129042 4.390622 35 H 5.106456 6.100762 3.316511 10.930667 6.141596 36 H 6.956584 8.970010 3.347933 7.718684 8.263782 37 H 6.897267 9.102198 4.065810 5.634882 8.115519 38 H 8.057670 10.296863 5.827830 3.491397 9.115236 39 H 6.624501 8.679414 4.887653 3.492249 7.493612 40 H 5.166383 7.237263 2.525523 5.645478 6.257558 41 H 4.125290 4.412200 4.937496 10.680429 4.472105 42 H 7.023782 6.024907 8.283463 14.883549 6.959940 43 H 6.650891 5.945599 7.440730 14.656870 6.868586 44 H 3.262798 3.968647 4.036805 10.875006 4.124964 45 H 2.522792 4.196161 2.737598 9.113382 3.756333 46 H 5.645341 6.910610 3.002140 9.651453 6.643483 47 H 6.656422 7.875535 3.486562 10.576424 7.732459 48 H 6.074498 6.860996 4.184776 11.331407 6.938673 11 12 13 14 15 11 C 0.000000 12 C 2.522646 0.000000 13 C 3.346233 1.553550 0.000000 14 C 4.760526 2.549242 1.563829 0.000000 15 C 5.839264 3.921321 2.560289 1.535517 0.000000 16 C 5.443130 2.968059 2.521201 1.506484 2.487518 17 C 7.220872 4.774916 4.810178 3.917143 4.683958 18 C 6.668612 4.355300 4.256153 3.668869 4.359650 19 C 10.330719 8.891783 8.888705 8.909283 9.277104 20 C 7.372866 5.318772 5.261096 4.931365 5.495090 21 C 8.341332 6.338608 6.491755 6.137501 6.787095 22 C 9.212263 7.410172 7.553779 7.333966 7.902542 23 C 9.215916 7.603569 7.587478 7.528033 7.942540 24 C 8.349024 6.779928 6.569556 6.589152 6.879253 25 C 7.384801 5.594777 5.322043 5.229792 5.568156 26 C 3.218336 2.512421 1.526216 2.538105 3.003484 27 C 3.606231 3.567811 2.533173 3.629266 3.682310 28 C 4.237688 4.702576 3.806452 4.778951 4.684912 29 C 4.539499 5.064437 4.351046 5.133810 5.126048 30 C 4.231944 4.383441 3.849075 4.427619 4.658707 31 C 3.574999 3.107889 2.562990 3.125096 3.624950 32 H 3.131938 4.461798 5.200843 6.636539 7.615846 33 H 1.080476 2.854818 3.539271 4.812915 5.838361 34 H 4.375875 2.655588 1.924542 2.487727 3.075454 35 H 4.872412 2.749972 2.166469 1.092105 2.154476 36 H 8.144778 5.732901 5.869195 4.953813 5.683876 37 H 8.579308 6.487914 6.781008 6.303456 7.067059 38 H 10.039823 8.262432 8.510130 8.263330 8.882933 39 H 8.602778 7.243203 6.914278 7.064394 7.216315 40 H 6.852558 5.129422 4.619223 4.608387 4.789496 41 H 3.913708 3.807965 2.725465 3.871177 3.833168 42 H 5.362974 6.109020 5.433901 6.185453 6.093891 43 H 4.886513 5.066513 4.698360 5.102198 5.371719 44 H 2.733417 1.090362 2.190359 2.807736 4.226694 45 H 3.308978 1.090311 2.180514 2.762020 4.198782 46 H 6.023879 4.220625 2.781887 2.169545 1.092037 47 H 6.795310 4.715333 3.510896 2.171499 1.092344 48 H 5.800468 4.242357 2.824888 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716924 3.034770 2.503544 3.719573 1.400258 22 C 5.972908 4.411626 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538500 4.939356 3.764804 2.453768 2.421024 25 C 4.155894 3.756636 2.486857 3.720074 1.399874 26 C 3.866642 6.243127 5.748524 10.258710 6.749532 27 C 4.882184 7.240853 6.554883 10.498124 7.363962 28 C 6.137852 8.534727 7.908919 11.833944 8.745474 29 C 6.585748 8.991439 8.551319 12.879555 9.539212 30 C 5.874217 8.214209 7.955364 12.693983 9.079918 31 C 4.527827 6.848391 6.598260 11.451291 7.747350 32 H 6.812757 8.022457 7.120270 8.897941 7.200487 33 H 5.697668 7.608846 7.193533 11.235622 8.050094 34 H 2.452595 4.194875 3.175123 7.071902 3.772057 35 H 2.120056 4.267349 4.329134 9.790004 5.699094 36 H 3.489689 1.079781 2.208796 6.611415 2.940088 37 H 4.822883 2.753575 2.729236 4.584729 2.161153 38 H 6.859488 5.077105 4.648593 2.675415 3.403667 39 H 6.179940 5.875685 4.633378 2.675761 3.403989 40 H 3.778717 4.023034 2.686531 4.593561 2.150957 41 H 4.904083 7.143394 6.283380 9.740151 6.905390 42 H 7.650930 10.059243 9.629154 13.898191 10.611104 43 H 6.517836 8.773337 8.654938 13.585791 9.854571 44 H 3.356138 5.095513 4.951142 9.787916 6.059437 45 H 2.579636 3.931032 3.509185 8.029971 4.423488 46 H 2.771809 4.805722 4.202335 8.590459 5.102803 47 H 2.697412 4.501036 4.416713 9.468527 5.611708 48 H 3.440361 5.716466 5.412471 10.249632 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005826 9.042374 8.997995 7.904715 6.702566 27 C 8.678796 9.581029 9.337512 8.131726 7.056597 28 C 10.061992 10.964321 10.698005 9.472065 8.421358 29 C 10.818283 11.820301 11.680847 10.510359 9.378148 30 C 10.293811 11.396383 11.419524 10.343137 9.121287 31 C 8.937338 10.064354 10.147692 9.121949 7.867686 32 H 7.958859 8.392631 8.116897 7.367956 6.879522 33 H 9.047086 10.005593 10.068198 9.183662 8.136114 34 H 5.091477 5.978187 5.818182 4.709146 3.526689 35 H 6.793387 8.061470 8.385694 7.534681 6.162445 36 H 2.942658 4.262009 5.272419 5.281544 4.281333 37 H 1.084394 2.133392 3.385683 3.873435 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238904 9.026206 8.650756 7.392230 6.418944 42 H 11.896279 12.887148 12.719682 11.529545 10.419265 43 H 11.021476 12.176221 12.282709 11.252650 9.998057 44 H 6.996726 8.149090 8.469471 7.717624 6.493458 45 H 5.341764 6.429184 6.724718 6.024405 4.851705 46 H 6.461548 7.448707 7.319075 6.159420 4.927932 47 H 6.817042 7.974638 8.117525 7.145052 5.828667 48 H 7.844091 8.946230 8.938042 7.824653 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825231 2.428912 1.384944 0.000000 30 C 2.443026 2.785964 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384315 32 H 5.559192 5.492008 6.269149 7.036440 7.090030 33 H 3.050329 3.544755 3.919532 3.900514 3.445963 34 H 3.196752 3.609166 4.993497 5.876990 5.634912 35 H 2.758513 4.040218 4.998749 5.055828 4.099586 36 H 7.296782 8.316049 9.604894 10.031247 9.209542 37 H 8.304542 9.118230 10.487060 11.128982 10.480179 38 H 10.013690 10.597161 11.981337 12.807193 12.337556 39 H 8.131753 8.174320 9.461590 10.592676 10.567082 40 H 5.898175 6.137412 7.480429 8.486101 8.320252 41 H 2.146051 1.081634 2.145982 3.402900 3.867491 42 H 3.908210 3.404898 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162193 1.083384 44 H 2.752845 3.993144 4.928739 4.988031 4.059307 45 H 3.461363 4.469101 5.690034 6.121690 5.431065 46 H 3.332404 3.678425 4.770595 5.476008 5.248161 47 H 4.010132 4.742982 5.666652 5.989811 5.425332 48 H 2.668731 3.205905 3.956616 4.270783 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399068 0.000000 33 H 2.983702 4.162755 0.000000 34 H 4.434741 5.026448 4.940847 0.000000 35 H 2.823940 7.125600 4.717471 3.490637 0.000000 36 H 7.846064 8.836636 8.537571 5.235122 5.212418 37 H 9.101529 8.416560 9.218519 5.621945 6.806304 38 H 10.990882 9.139135 10.837214 6.998900 8.928222 39 H 9.422379 7.415834 9.464053 4.995845 8.072160 40 H 7.124676 6.526465 7.564111 2.752215 5.623879 41 H 3.367027 5.154221 4.128053 3.169631 4.522697 42 H 3.386796 7.794747 4.662501 6.930413 6.063101 43 H 2.135610 7.882537 3.961360 6.556477 4.572288 44 H 2.821876 5.161070 2.695746 3.633804 2.562396 45 H 4.113935 4.605684 3.796509 2.540014 3.070417 46 H 4.258872 7.390184 6.180727 2.647536 3.061409 47 H 4.432537 8.586683 6.758143 3.888609 2.512406 48 H 3.076589 7.833189 5.640929 3.742596 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726906 2.457343 0.000000 39 H 6.291895 4.957376 4.303541 0.000000 40 H 4.747516 4.298137 4.956575 2.472076 0.000000 41 H 8.219129 8.789841 10.064650 7.332339 5.455062 42 H 11.095171 12.212051 13.878549 11.571088 9.507510 43 H 9.719631 11.124155 13.085633 11.528981 9.238532 44 H 5.985585 7.000082 8.945249 8.242357 6.075998 45 H 4.836531 5.447463 7.241158 6.598963 4.561490 46 H 5.816581 6.899040 8.475637 6.380666 4.040596 47 H 5.393007 7.007447 8.908445 7.556052 5.157853 48 H 6.714287 8.125819 9.936721 8.085664 5.700152 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475967 5.984990 4.539086 0.000000 45 H 4.538458 7.176860 6.087660 1.771928 0.000000 46 H 3.518065 6.435859 6.082570 4.762054 4.411485 47 H 4.911883 6.909236 6.005724 4.906626 4.853132 48 H 3.563956 5.171993 4.573543 4.424014 4.756353 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774655 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): 0.2319003 0.0729715 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4715027410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4290463199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000889 0.000001796 0.000001372 2 9 0.000000138 0.000002043 0.000001569 3 9 -0.000002274 -0.000000345 -0.000000217 4 8 -0.000001120 0.000000851 -0.000000786 5 7 0.000001839 -0.000001453 0.000000363 6 7 0.000000616 -0.000000826 -0.000000612 7 7 0.000001720 -0.000001015 0.000000320 8 7 0.000000638 -0.000000078 0.000000341 9 7 0.000000007 -0.000003303 -0.000001828 10 6 0.000002824 -0.000001964 -0.000001217 11 6 0.000002370 -0.000000120 -0.000000404 12 6 0.000001220 0.000001201 0.000000570 13 6 0.000001064 -0.000000883 0.000000319 14 6 -0.000000577 0.000000996 0.000000561 15 6 -0.000001508 0.000000963 0.000000407 16 6 -0.000001849 0.000001476 0.000000320 17 6 0.000000431 0.000001227 0.000001113 18 6 -0.000000343 0.000000620 0.000000356 19 6 -0.000000151 -0.000002145 -0.000001729 20 6 0.000000205 -0.000000402 -0.000000388 21 6 0.000000617 -0.000000320 -0.000000097 22 6 0.000000353 -0.000001010 -0.000000542 23 6 0.000000029 -0.000001956 -0.000001226 24 6 -0.000000442 -0.000001865 -0.000001047 25 6 -0.000001145 -0.000000667 -0.000000585 26 6 -0.000000504 0.000000672 0.000000099 27 6 -0.000001250 0.000000141 0.000000101 28 6 -0.000000169 -0.000000099 -0.000001363 29 6 -0.000000809 0.000000611 0.000000858 30 6 -0.000000572 0.000001418 0.000000762 31 6 0.000000214 0.000000975 0.000000314 32 1 0.000002228 -0.000002513 -0.000000974 33 1 0.000001640 -0.000000237 0.000000351 34 1 -0.000000545 -0.000000711 0.000000216 35 1 -0.000000072 0.000001845 0.000000988 36 1 0.000000203 0.000001507 0.000000925 37 1 0.000000890 0.000000179 0.000000213 38 1 0.000000945 -0.000001145 -0.000000599 39 1 -0.000001115 -0.000002205 -0.000001579 40 1 -0.000001015 -0.000000962 -0.000000932 41 1 -0.000001091 -0.000000656 -0.000000633 42 1 -0.000000946 0.000000774 0.000000179 43 1 0.000000000 0.000001867 0.000001117 44 1 0.000001201 0.000000971 0.000001039 45 1 0.000001400 0.000000058 0.000000361 46 1 -0.000002161 0.000000933 0.000000077 47 1 -0.000002067 0.000001990 0.000000869 48 1 -0.000001956 0.000001765 0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001058 RMS 0.000000186 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= -9.14D-11 DEPred=-1.73D-10 R= 5.29D-01 Trust test= 5.29D-01 RLast= 8.46D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00184 0.00291 0.00340 0.00621 0.00832 Eigenvalues --- 0.00908 0.01086 0.01330 0.01510 0.01633 Eigenvalues --- 0.01799 0.01867 0.02045 0.02102 0.02112 Eigenvalues --- 0.02156 0.02163 0.02190 0.02193 0.02204 Eigenvalues --- 0.02215 0.02218 0.02224 0.02241 0.02243 Eigenvalues --- 0.02253 0.02269 0.02277 0.02299 0.02367 Eigenvalues --- 0.02427 0.02499 0.02566 0.03054 0.04347 Eigenvalues --- 0.04712 0.04978 0.05213 0.05431 0.05554 Eigenvalues --- 0.05630 0.05935 0.06052 0.06618 0.07076 Eigenvalues --- 0.07268 0.08415 0.08516 0.09511 0.12715 Eigenvalues --- 0.15427 0.15662 0.15833 0.15948 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16034 0.16203 0.17111 0.17972 Eigenvalues --- 0.19109 0.19732 0.20566 0.22012 0.22186 Eigenvalues --- 0.22699 0.22944 0.23298 0.23378 0.23936 Eigenvalues --- 0.24125 0.24629 0.24696 0.24893 0.24982 Eigenvalues --- 0.25024 0.25100 0.25512 0.25906 0.26360 Eigenvalues --- 0.27211 0.27995 0.29244 0.30078 0.30383 Eigenvalues --- 0.31470 0.32888 0.34419 0.34554 0.34596 Eigenvalues --- 0.34652 0.34724 0.34852 0.35059 0.35390 Eigenvalues --- 0.35457 0.35504 0.35558 0.35578 0.35612 Eigenvalues --- 0.35617 0.35837 0.35907 0.36086 0.36475 Eigenvalues --- 0.39549 0.40181 0.40869 0.42110 0.42596 Eigenvalues --- 0.43097 0.43908 0.45235 0.45851 0.46705 Eigenvalues --- 0.46776 0.46999 0.47113 0.47242 0.47620 Eigenvalues --- 0.47859 0.48235 0.49763 0.50783 0.52343 Eigenvalues --- 0.53028 0.53693 0.54054 0.56166 0.59746 Eigenvalues --- 0.64127 0.67223 1.28318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.90719690D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93930 0.01814 -0.03793 0.06551 0.01498 Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00000 0.00000 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00001 0.00001 3.12761 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26510 0.00000 0.00000 0.00001 0.00001 1.26511 D6 -0.84829 0.00000 0.00000 0.00001 0.00001 -0.84828 D7 -2.94936 0.00000 0.00000 0.00001 0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00001 0.00000 0.00001 3.08671 D10 -0.00605 0.00000 0.00000 -0.00001 0.00000 -0.00606 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08135 0.00000 -0.00001 -0.00001 -0.00001 -3.08136 D13 0.06783 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.258809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927886 6.677471 2 9 0 -2.006623 10.812434 2.835600 3 9 0 2.412534 9.468901 0.000296 4 8 0 1.073006 8.393389 4.471695 5 7 0 1.117122 11.170076 5.084211 6 7 0 2.152218 10.906954 5.913810 7 7 0 2.698751 12.551933 4.461722 8 7 0 -0.511446 7.358156 6.486304 9 7 0 3.789824 4.281494 11.978328 10 6 0 3.071479 11.760154 5.502026 11 6 0 1.463108 12.146101 4.227235 12 6 0 -0.104853 10.396217 5.145468 13 6 0 -0.064414 9.169044 4.193663 14 6 0 -1.365205 8.319582 4.372332 15 6 0 -1.373898 7.104399 3.433680 16 6 0 -1.499457 7.859420 5.800520 17 6 0 -2.209273 7.235725 8.040686 18 6 0 -0.890990 7.007050 7.765409 19 6 0 2.997811 4.743871 11.268246 20 6 0 0.109622 6.428796 8.681410 21 6 0 -0.108391 6.398299 10.064255 22 6 0 0.832832 5.843377 10.916342 23 6 0 2.017445 5.315841 10.389511 24 6 0 2.251151 5.348529 9.010401 25 6 0 1.300459 5.902282 8.167274 26 6 0 0.062722 9.652296 2.751567 27 6 0 1.188270 9.325201 1.997447 28 6 0 1.313673 9.799308 0.701854 29 6 0 0.353482 10.599917 0.105929 30 6 0 -0.775082 10.932384 0.846879 31 6 0 -0.898885 10.457687 2.141353 32 1 0 4.042818 11.817605 5.972580 33 1 0 0.793042 12.525622 3.469342 34 1 0 0.904164 7.946038 5.320593 35 1 0 -2.219734 8.957252 4.136007 36 1 0 -2.757798 7.022152 8.945912 37 1 0 -1.011511 6.825471 10.485930 38 1 0 0.658273 5.825246 11.985900 39 1 0 3.169785 4.939924 8.605224 40 1 0 1.475210 5.923882 7.098107 41 1 0 1.961469 8.705082 2.430515 42 1 0 0.486052 10.953352 -0.909327 43 1 0 -1.558317 11.555686 0.432440 44 1 0 -0.946330 11.045096 4.901008 45 1 0 -0.210005 10.061569 6.177811 46 1 0 -0.494847 6.482306 3.614825 47 1 0 -2.270612 6.503202 3.600060 48 1 0 -1.365119 7.426818 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904417 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649049 4.244137 4.790038 0.000000 5 N 5.471972 3.865480 5.515276 2.843785 0.000000 6 N 5.994178 5.174965 6.091420 3.092314 1.352365 7 N 7.660688 5.273583 5.430591 4.465046 2.190564 8 N 2.553176 5.243589 7.421132 2.764208 4.375939 9 N 9.348823 12.642842 13.125523 8.979885 10.105680 10 C 7.269424 5.813357 5.996088 4.048529 2.083812 11 C 6.607036 3.969175 5.092722 3.780845 1.344149 12 C 4.096395 3.020837 5.802580 2.419223 1.447699 13 C 4.035560 2.883962 4.879499 1.404517 2.488620 14 C 2.848939 2.997877 5.891259 2.441350 3.846301 15 C 3.717721 3.808879 5.631701 2.954033 5.045707 16 C 1.733227 4.215241 7.178906 2.944226 4.280190 17 C 1.717993 6.318768 9.539184 4.985102 5.940098 18 C 2.539594 6.326816 8.790390 4.077716 5.343419 19 C 8.191562 11.531753 12.232545 7.950910 9.114571 20 C 3.986055 7.607119 9.481950 4.744411 6.036111 21 C 4.704284 8.679938 10.819747 6.054157 7.005183 22 C 6.078599 9.902142 11.610338 6.934964 7.903689 23 C 6.760584 10.171884 11.195525 6.736751 7.951658 24 C 6.292505 9.279604 9.908860 5.590980 7.112764 25 C 4.975484 7.967002 8.980924 4.462583 6.106435 26 C 5.265271 2.373851 3.622808 2.358890 2.976011 27 C 6.429403 3.622389 2.346930 2.646405 3.596767 28 C 7.599784 4.074760 1.344933 4.030661 4.595943 29 C 7.843667 3.614742 2.351606 4.944329 5.068679 30 C 6.923979 2.342242 3.608237 4.795958 4.646710 31 C 5.600100 1.354588 4.065380 3.685129 3.637609 32 H 8.070191 6.888160 6.621360 4.774693 3.125411 33 H 6.764951 3.342868 4.899038 4.261273 2.133151 34 H 4.126558 4.781641 5.735839 0.974299 3.239700 35 H 2.848930 2.275560 6.230874 3.357494 4.114643 36 H 2.453864 7.229551 10.618048 6.047641 6.865348 37 H 4.432330 8.684104 11.342853 6.555501 7.251568 38 H 6.777279 10.756472 12.649440 7.951770 8.741342 39 H 7.114965 9.724717 9.753452 5.780049 7.444847 40 H 4.914966 7.361390 7.989033 3.627433 5.630858 41 H 6.571632 4.511184 2.587053 2.247873 3.719035 42 H 8.877837 4.500864 2.596602 5.987765 6.030565 43 H 7.363378 2.555109 4.506559 5.765376 5.380114 44 H 4.130524 2.333294 6.146815 3.360592 2.075335 45 H 3.542135 3.868075 6.737258 2.709201 2.045975 46 H 4.208292 4.652168 5.517013 2.616223 5.170370 47 H 3.467257 4.384468 6.609502 3.938570 5.954759 48 H 4.613260 3.474533 4.914466 3.348388 5.237526 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.474016 6.432700 0.000000 9 N 9.129998 11.228979 7.624244 0.000000 10 C 1.320060 1.359439 5.760533 9.919116 0.000000 11 C 2.203382 1.321551 5.650370 11.284728 2.088278 12 C 2.438354 3.602057 3.345591 9.962245 3.475132 13 C 3.300408 4.376171 2.955564 9.967161 4.273112 14 C 4.630649 5.868264 2.474293 10.036516 5.726945 15 C 5.748388 6.878879 3.182252 10.375154 6.761323 16 C 4.757628 6.437159 1.302970 8.885008 6.016501 17 C 6.084745 8.072159 2.305148 7.760263 7.402810 18 C 5.281930 7.385548 1.379651 6.862023 6.589086 19 C 8.207838 10.362627 6.482001 1.159868 9.082012 20 C 5.646743 7.874145 2.463315 5.387436 6.877823 21 C 6.531808 8.782690 3.726327 4.831213 7.724959 22 C 7.239193 9.494656 4.871024 3.508717 8.326740 23 C 7.163142 9.378907 5.079504 2.595292 8.156449 24 C 6.363548 8.531111 4.247541 3.509226 7.354629 25 C 5.554307 7.739780 2.868488 4.831980 6.674932 26 C 3.992485 4.275649 4.420522 11.307959 4.589195 27 C 4.332324 4.331974 5.187306 11.481509 4.664498 28 C 5.393934 4.861275 6.538360 12.795955 5.475076 29 C 6.087791 5.318231 7.208765 13.881094 6.152359 30 C 5.851796 5.268543 6.681896 13.747068 6.095214 31 C 4.872628 4.765812 5.351244 12.525791 5.362307 32 H 2.099311 2.151382 6.394679 9.639813 1.080843 33 H 3.231543 2.148776 6.124252 12.220852 3.147860 34 H 3.267502 5.017218 1.925731 8.129044 4.390633 35 H 5.106455 6.100764 3.316512 10.930668 6.141596 36 H 6.956549 8.969970 3.347934 7.718686 8.263744 37 H 6.897242 9.102169 4.065811 5.634882 8.115491 38 H 8.057661 10.296850 5.827830 3.491396 9.115224 39 H 6.624545 8.679468 4.887650 3.492250 7.493666 40 H 5.166420 7.237309 2.525518 5.645479 6.257604 41 H 4.125284 4.412216 4.937504 10.680438 4.472110 42 H 7.023778 6.024920 8.283466 14.883557 6.959944 43 H 6.650889 5.945607 7.440730 14.656876 6.868589 44 H 3.262798 3.968646 4.036808 10.875014 4.124963 45 H 2.522789 4.196157 2.737604 9.113391 3.756329 46 H 5.645333 6.910620 3.002129 9.651433 6.643484 47 H 6.656417 7.875543 3.486548 10.576401 7.732461 48 H 6.074492 6.861007 4.184767 11.331391 6.938675 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346239 1.553551 0.000000 14 C 4.760531 2.549243 1.563830 0.000000 15 C 5.839272 3.921321 2.560290 1.535517 0.000000 16 C 5.443129 2.968056 2.521200 1.506484 2.487519 17 C 7.220844 4.774891 4.810169 3.917144 4.683973 18 C 6.668605 4.355291 4.256150 3.668868 4.359651 19 C 10.330739 8.891792 8.888707 8.909279 9.277088 20 C 7.372867 5.318770 5.261095 4.931363 5.495083 21 C 8.341321 6.338598 6.491750 6.137500 6.787092 22 C 9.212260 7.410168 7.553775 7.333964 7.902535 23 C 9.215931 7.603575 7.587479 7.528029 7.942527 24 C 8.349052 6.779942 6.569562 6.589148 6.879235 25 C 7.384824 5.594789 5.322048 5.229788 5.568140 26 C 3.218344 2.512421 1.526217 2.538105 3.003487 27 C 3.606239 3.567811 2.533174 3.629267 3.682314 28 C 4.237698 4.702576 3.806454 4.778952 4.684917 29 C 4.539506 5.064436 4.351046 5.133809 5.126052 30 C 4.231951 4.383440 3.849075 4.427617 4.658711 31 C 3.575005 3.107889 2.562991 3.125094 3.624954 32 H 3.131939 4.461797 5.200844 6.636540 7.615848 33 H 1.080476 2.854817 3.539278 4.812920 5.838370 34 H 4.375886 2.655591 1.924541 2.487723 3.075445 35 H 4.872413 2.749974 2.166468 1.092105 2.154476 36 H 8.144741 5.732870 5.869184 4.953814 5.683893 37 H 8.579283 6.487895 6.780998 6.303455 7.067061 38 H 10.039813 8.262424 8.510124 8.263328 8.882928 39 H 8.602820 7.243224 6.914287 7.064389 7.216292 40 H 6.852595 5.129442 4.619233 4.608382 4.789474 41 H 3.913717 3.807965 2.725465 3.871178 3.833171 42 H 5.362980 6.109019 5.433901 6.185452 6.093896 43 H 4.886518 5.066513 4.698362 5.102196 5.371723 44 H 2.733418 1.090362 2.190361 2.807736 4.226696 45 H 3.308977 1.090311 2.180513 2.762021 4.198780 46 H 6.023886 4.220623 2.781886 2.169544 1.092037 47 H 6.795316 4.715333 3.510895 2.171498 1.092344 48 H 5.800476 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613638 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716924 3.034769 2.503544 3.719573 1.400258 22 C 5.972908 4.411625 3.775457 2.453546 2.420882 23 C 6.316425 5.202700 4.266742 1.435424 2.792144 24 C 5.538498 4.939356 3.764803 2.453768 2.421024 25 C 4.155892 3.756636 2.486856 3.720074 1.399873 26 C 3.866642 6.243121 5.748522 10.258714 6.749532 27 C 4.882188 7.240853 6.554886 10.498130 7.363967 28 C 6.137855 8.534727 7.908923 11.833951 8.745479 29 C 6.585747 8.991432 8.551317 12.879560 9.539213 30 C 5.874214 8.214198 7.955359 12.693987 9.079916 31 C 4.527823 6.848379 6.598255 11.451294 7.747348 32 H 6.812756 8.022427 7.120262 8.897968 7.200490 33 H 5.697665 7.608817 7.193525 11.235639 8.050094 34 H 2.452595 4.194871 3.175122 7.071903 3.772056 35 H 2.120056 4.267351 4.329135 9.790005 5.699094 36 H 3.489689 1.079781 2.208798 6.611417 2.940090 37 H 4.822883 2.753572 2.729236 4.584729 2.161153 38 H 6.859488 5.077104 4.648593 2.675414 3.403666 39 H 6.179938 5.875685 4.633378 2.675762 3.403989 40 H 3.778714 4.023034 2.686530 4.593561 2.150957 41 H 4.904089 7.143397 6.283385 9.740158 6.905397 42 H 7.650929 10.059238 9.629154 13.898197 10.611105 43 H 6.517832 8.773324 8.654932 13.585795 9.854568 44 H 3.356129 5.095479 4.951128 9.787922 6.059430 45 H 2.579631 3.931001 3.509173 8.029977 4.423484 46 H 2.771812 4.805740 4.202336 8.590440 5.102796 47 H 2.697412 4.501057 4.416713 9.468507 5.611699 48 H 3.440361 5.716477 5.412471 10.249617 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386117 0.000000 26 C 8.005822 9.042372 8.997998 7.904722 6.702572 27 C 8.678795 9.581029 9.337518 8.131738 7.056608 28 C 10.061992 10.964322 10.698012 9.472077 8.421370 29 C 10.818279 11.820299 11.680851 10.510368 9.378156 30 C 10.293805 11.396380 11.419527 10.343143 9.121292 31 C 8.937332 10.064350 10.147693 9.121954 7.867690 32 H 7.958845 8.392627 8.116918 7.367997 6.879553 33 H 9.047075 10.005589 10.068210 9.183686 8.136134 34 H 5.091473 5.978184 5.818183 4.709152 3.526695 35 H 6.793389 8.061471 8.385694 7.534680 6.162443 36 H 2.942659 4.262010 5.272421 5.281547 4.281335 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238905 9.026208 8.650763 7.392243 6.418958 42 H 11.896276 12.887147 12.719687 11.529554 10.419273 43 H 11.021469 12.176217 12.282711 11.252655 9.998061 44 H 6.996712 8.149082 8.469474 7.717634 6.493465 45 H 5.341753 6.429178 6.724722 6.024417 4.851714 46 H 6.461544 7.448698 7.319058 6.159399 4.927914 47 H 6.817040 7.974630 8.117506 7.145027 5.828645 48 H 7.844088 8.946223 8.938029 7.824637 6.542563 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384314 32 H 5.559195 5.492012 6.269155 7.036445 7.090034 33 H 3.050339 3.544767 3.919546 3.900525 3.445973 34 H 3.196754 3.609170 4.993502 5.876993 5.634913 35 H 2.758508 4.040213 4.998743 5.055820 4.099577 36 H 7.296773 8.316048 9.604893 10.031239 9.209528 37 H 8.304534 9.118225 10.487055 11.128973 10.480168 38 H 10.013685 10.597159 11.981336 12.807188 12.337550 39 H 8.131764 8.174336 9.461607 10.592690 10.567093 40 H 5.898186 6.137429 7.480446 8.486114 8.320262 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752848 3.993147 4.928742 4.988033 4.059309 45 H 3.461362 4.469099 5.690033 6.121689 5.431065 46 H 3.332407 3.678430 4.770603 5.476014 5.248167 47 H 4.010134 4.742985 5.666658 5.989815 5.425335 48 H 2.668732 3.205907 3.956620 4.270787 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399071 0.000000 33 H 2.983711 4.162756 0.000000 34 H 4.434742 5.026457 4.940858 0.000000 35 H 2.823932 7.125600 4.717471 3.490635 0.000000 36 H 7.846049 8.836597 8.537533 5.235118 5.212419 37 H 9.101519 8.416529 9.218495 5.621937 6.806307 38 H 10.990876 9.139121 10.837203 6.998895 8.928225 39 H 9.422389 7.415895 9.464090 4.995854 8.072158 40 H 7.124684 6.526514 7.564143 2.752229 5.623876 41 H 3.367027 5.154225 4.128064 3.169636 4.522693 42 H 3.386795 7.794752 4.662512 6.930416 6.063093 43 H 2.135611 7.882541 3.961367 6.556478 4.572279 44 H 2.821879 5.161069 2.695745 3.633805 2.562397 45 H 4.113935 4.605679 3.796507 2.540013 3.070422 46 H 4.258876 7.390184 6.180736 2.647524 3.061408 47 H 4.432540 8.586683 6.758151 3.888600 2.512407 48 H 3.076592 7.833191 5.640940 3.742587 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726907 2.457343 0.000000 39 H 6.291898 4.957376 4.303540 0.000000 40 H 4.747518 4.298137 4.956574 2.472076 0.000000 41 H 8.219132 8.789838 10.064649 7.332357 5.455084 42 H 11.095163 12.212042 13.878545 11.571103 9.507524 43 H 9.719613 11.124144 13.085627 11.528991 9.238539 44 H 5.985544 7.000059 8.945237 8.242374 6.076012 45 H 4.836495 5.447442 7.241149 6.598981 4.561506 46 H 5.816602 6.899042 8.475630 6.380638 4.040571 47 H 5.393032 7.007453 8.908440 7.556019 5.157822 48 H 6.714301 8.125820 9.936716 8.085643 5.700133 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475969 5.984992 4.539089 0.000000 45 H 4.538456 7.176859 6.087661 1.771927 0.000000 46 H 3.518070 6.435866 6.082576 4.762053 4.411479 47 H 4.911886 6.909240 6.005728 4.906627 4.853130 48 H 3.563955 5.171998 4.573549 4.424016 4.756351 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319007 0.0729713 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4717054058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4292489928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000018 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001865 0.000001056 2 9 0.000000389 0.000001887 0.000001137 3 9 -0.000001706 -0.000000571 -0.000000639 4 8 -0.000000752 -0.000000094 -0.000000524 5 7 0.000001877 -0.000000714 -0.000000205 6 7 0.000001066 -0.000000580 -0.000000117 7 7 0.000002455 -0.000001628 -0.000000564 8 7 -0.000000154 0.000000427 0.000000738 9 7 -0.000000065 -0.000003045 -0.000001964 10 6 0.000002356 -0.000001865 -0.000000788 11 6 0.000001644 -0.000000271 0.000000426 12 6 0.000000869 0.000000343 0.000000557 13 6 -0.000000048 0.000000394 0.000000078 14 6 -0.000000599 0.000001084 0.000000583 15 6 -0.000001507 0.000001385 0.000000487 16 6 -0.000000332 0.000001416 0.000000804 17 6 0.000000339 0.000001082 0.000000837 18 6 0.000000226 0.000000562 -0.000000302 19 6 -0.000000095 -0.000002524 -0.000001583 20 6 0.000000023 -0.000000413 -0.000000229 21 6 0.000000505 -0.000000399 -0.000000191 22 6 0.000000583 -0.000001202 -0.000000603 23 6 -0.000000061 -0.000001713 -0.000001213 24 6 -0.000000470 -0.000001659 -0.000000979 25 6 -0.000000885 -0.000000887 -0.000000709 26 6 -0.000000484 0.000000406 0.000000332 27 6 -0.000001133 -0.000000090 0.000000042 28 6 -0.000000824 -0.000000003 -0.000000406 29 6 -0.000000827 0.000000701 0.000000304 30 6 -0.000000469 0.000001366 0.000001007 31 6 0.000000095 0.000001255 0.000000842 32 1 0.000002333 -0.000002416 -0.000001047 33 1 0.000001723 -0.000000124 0.000000294 34 1 -0.000000406 -0.000000449 -0.000000316 35 1 -0.000000272 0.000001823 0.000001083 36 1 0.000000348 0.000001439 0.000000983 37 1 0.000000847 0.000000113 0.000000276 38 1 0.000000883 -0.000001178 -0.000000507 39 1 -0.000001010 -0.000002142 -0.000001612 40 1 -0.000000981 -0.000000871 -0.000000791 41 1 -0.000001041 -0.000000700 -0.000000643 42 1 -0.000001023 0.000000799 0.000000237 43 1 -0.000000026 0.000001919 0.000001121 44 1 0.000001475 0.000000984 0.000000909 45 1 0.000001378 0.000000139 0.000000426 46 1 -0.000002124 0.000000770 0.000000032 47 1 -0.000002099 0.000001866 0.000000783 48 1 -0.000001951 0.000001511 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000986 RMS 0.000000199 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.65D-10 DEPred=-3.26D-11 R= 5.07D+00 Trust test= 5.07D+00 RLast= 8.24D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00138 0.00284 0.00329 0.00580 0.00817 Eigenvalues --- 0.00920 0.01208 0.01416 0.01608 0.01714 Eigenvalues --- 0.01814 0.01848 0.01988 0.02105 0.02116 Eigenvalues --- 0.02156 0.02166 0.02190 0.02200 0.02206 Eigenvalues --- 0.02216 0.02224 0.02231 0.02242 0.02247 Eigenvalues --- 0.02253 0.02269 0.02280 0.02295 0.02419 Eigenvalues --- 0.02463 0.02499 0.02881 0.03217 0.04292 Eigenvalues --- 0.04645 0.05178 0.05266 0.05552 0.05621 Eigenvalues --- 0.05695 0.05936 0.06542 0.06663 0.07098 Eigenvalues --- 0.08031 0.08421 0.08682 0.09480 0.12739 Eigenvalues --- 0.14276 0.15624 0.15757 0.15941 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16020 0.16052 0.16211 0.17311 0.18242 Eigenvalues --- 0.19140 0.19603 0.20496 0.21599 0.22047 Eigenvalues --- 0.22688 0.22953 0.23345 0.23648 0.23757 Eigenvalues --- 0.24170 0.24670 0.24711 0.24979 0.24989 Eigenvalues --- 0.25034 0.25165 0.25752 0.25912 0.26367 Eigenvalues --- 0.27362 0.28114 0.29310 0.30121 0.30565 Eigenvalues --- 0.31422 0.32930 0.34397 0.34545 0.34595 Eigenvalues --- 0.34670 0.34797 0.34856 0.35056 0.35346 Eigenvalues --- 0.35453 0.35506 0.35559 0.35578 0.35605 Eigenvalues --- 0.35629 0.35857 0.35920 0.36077 0.36450 Eigenvalues --- 0.38942 0.40216 0.40880 0.42078 0.42571 Eigenvalues --- 0.43044 0.43931 0.44782 0.45849 0.46715 Eigenvalues --- 0.46783 0.46991 0.47106 0.47511 0.47693 Eigenvalues --- 0.47870 0.48244 0.50081 0.50702 0.52258 Eigenvalues --- 0.52985 0.53402 0.54075 0.55982 0.59653 Eigenvalues --- 0.63939 0.67158 1.28241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.94630458D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38559 0.86783 -0.14060 -0.16602 0.05320 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.374890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927858 6.677461 2 9 0 -2.006623 10.812449 2.835608 3 9 0 2.412513 9.468888 0.000284 4 8 0 1.073000 8.393389 4.471691 5 7 0 1.117133 11.170063 5.084220 6 7 0 2.152214 10.906935 5.913835 7 7 0 2.698792 12.551888 4.461735 8 7 0 -0.511449 7.358164 6.486303 9 7 0 3.789840 4.281539 11.978333 10 6 0 3.071495 11.760115 5.502053 11 6 0 1.463146 12.146072 4.227237 12 6 0 -0.104851 10.396219 5.145468 13 6 0 -0.064419 9.169047 4.193662 14 6 0 -1.365211 8.319588 4.372331 15 6 0 -1.373909 7.104408 3.433675 16 6 0 -1.499463 7.859419 5.800517 17 6 0 -2.209282 7.235699 8.040675 18 6 0 -0.890994 7.007045 7.765404 19 6 0 2.997823 4.743907 11.268249 20 6 0 0.109621 6.428800 8.681406 21 6 0 -0.108406 6.398278 10.064249 22 6 0 0.832821 5.843366 10.916338 23 6 0 2.017453 5.315866 10.389512 24 6 0 2.251172 5.348580 9.010405 25 6 0 1.300476 5.902322 8.167275 26 6 0 0.062715 9.652299 2.751565 27 6 0 1.188258 9.325197 1.997441 28 6 0 1.313658 9.799302 0.701846 29 6 0 0.353469 10.599917 0.105926 30 6 0 -0.775090 10.932391 0.846880 31 6 0 -0.898890 10.457695 2.141355 32 1 0 4.042828 11.817556 5.972619 33 1 0 0.793096 12.525596 3.469330 34 1 0 0.904158 7.946037 5.320589 35 1 0 -2.219739 8.957261 4.136010 36 1 0 -2.757810 7.022112 8.945897 37 1 0 -1.011540 6.825423 10.485920 38 1 0 0.658251 5.825215 11.985894 39 1 0 3.169821 4.940003 8.605231 40 1 0 1.475237 5.923941 7.098111 41 1 0 1.961454 8.705072 2.430505 42 1 0 0.486037 10.953351 -0.909331 43 1 0 -1.558322 11.555698 0.432445 44 1 0 -0.946321 11.045107 4.901008 45 1 0 -0.210010 10.061569 6.177810 46 1 0 -0.494857 6.482315 3.614814 47 1 0 -2.270622 6.503211 3.600057 48 1 0 -1.365135 7.426832 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649055 4.244137 4.790038 0.000000 5 N 5.471993 3.865488 5.515288 2.843775 0.000000 6 N 5.994185 5.174972 6.091454 3.092312 1.352365 7 N 7.660711 5.273601 5.430597 4.465021 2.190564 8 N 2.553176 5.243588 7.421129 2.764206 4.375922 9 N 9.348823 12.642832 13.125520 8.979878 10.105639 10 C 7.269436 5.813371 5.996118 4.048514 2.083813 11 C 6.607065 3.969191 5.092714 3.780820 1.344150 12 C 4.096419 3.020835 5.802584 2.419222 1.447698 13 C 4.035570 2.883962 4.879499 1.404516 2.488619 14 C 2.848940 2.997880 5.891255 2.441351 3.846300 15 C 3.717709 3.808881 5.631690 2.954034 5.045706 16 C 1.733227 4.215244 7.178903 2.944227 4.280189 17 C 1.717993 6.318777 9.539183 4.985106 5.940109 18 C 2.539594 6.326818 8.790388 4.077717 5.343412 19 C 8.191562 11.531744 12.232541 7.950904 9.114532 20 C 3.986054 7.607117 9.481948 4.744409 6.036092 21 C 4.704283 8.679942 10.819754 6.054164 7.005182 22 C 6.078598 9.902143 11.610343 6.934968 7.903679 23 C 6.760584 10.171877 11.195522 6.736746 7.951624 24 C 6.292506 9.279591 9.908847 5.590964 7.112710 25 C 4.975484 7.966990 8.980911 4.462567 6.106386 26 C 5.265278 2.373851 3.622808 2.358890 2.976018 27 C 6.429405 3.622389 2.346930 2.646406 3.596776 28 C 7.599785 4.074760 1.344933 4.030662 4.595955 29 C 7.843670 3.614742 2.351606 4.944329 5.068693 30 C 6.923986 2.342242 3.608237 4.795958 4.646723 31 C 5.600109 1.354588 4.065380 3.685129 3.637619 32 H 8.070196 6.888174 6.621401 4.774681 3.125411 33 H 6.764989 3.342888 4.899006 4.261245 2.133152 34 H 4.126562 4.781641 5.735839 0.974300 3.239687 35 H 2.848934 2.275563 6.230870 3.357494 4.114646 36 H 2.453863 7.229562 10.618047 6.047646 6.865365 37 H 4.432327 8.684115 11.342866 6.555515 7.251588 38 H 6.777278 10.756477 12.649451 7.951778 8.741343 39 H 7.114966 9.724698 9.753432 5.780025 7.444777 40 H 4.914968 7.361372 7.989010 3.627403 5.630790 41 H 6.571632 4.511184 2.587053 2.247873 3.719040 42 H 8.877840 4.500864 2.596601 5.987765 6.030580 43 H 7.363387 2.555109 4.506559 5.765376 5.380128 44 H 4.130559 2.333291 6.146814 3.360592 2.075337 45 H 3.542155 3.868068 6.737263 2.709203 2.045974 46 H 4.208282 4.652167 5.516996 2.616222 5.170363 47 H 3.467236 4.384473 6.609490 3.938570 5.954757 48 H 4.613248 3.474533 4.914456 3.348392 5.237526 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473991 6.432674 0.000000 9 N 9.129941 11.228905 7.624244 0.000000 10 C 1.320060 1.359439 5.760504 9.919039 0.000000 11 C 2.203382 1.321551 5.650352 11.284675 2.088278 12 C 2.438352 3.602057 3.345585 9.962227 3.475131 13 C 3.300411 4.376164 2.955560 9.967153 4.273111 14 C 4.630646 5.868260 2.474293 10.036516 5.726941 15 C 5.748387 6.878870 3.182259 10.375166 6.761318 16 C 4.757619 6.437154 1.302970 8.885007 6.016491 17 C 6.084741 8.072167 2.305148 7.760263 7.402807 18 C 5.281910 7.385532 1.379652 6.862023 6.589064 19 C 8.207784 10.362559 6.482001 1.159868 9.081939 20 C 5.646710 7.874112 2.463315 5.387436 6.877783 21 C 6.531793 8.782679 3.726328 4.831213 7.724940 22 C 7.239169 9.494631 4.871025 3.508717 8.326708 23 C 7.163093 9.378848 5.079504 2.595292 8.156384 24 C 6.363478 8.531027 4.247539 3.509227 7.354539 25 C 5.554242 7.739706 2.868486 4.831980 6.674853 26 C 3.992501 4.275652 4.420519 11.307952 4.589208 27 C 4.332350 4.331974 5.187303 11.481504 4.664517 28 C 5.393965 4.861285 6.538357 12.795950 5.475104 29 C 6.087820 5.318252 7.208762 13.881087 6.152390 30 C 5.851819 5.268567 6.681893 13.747060 6.095242 31 C 4.872644 4.765829 5.351242 12.525783 5.362327 32 H 2.099311 2.151383 6.394645 9.639718 1.080842 33 H 3.231543 2.148776 6.124240 12.220805 3.147860 34 H 3.267492 5.017191 1.925727 8.129038 4.390612 35 H 5.106453 6.100770 3.316511 10.930666 6.141597 36 H 6.956549 8.969985 3.347935 7.718687 8.263747 37 H 6.897249 9.102186 4.065814 5.634881 8.115497 38 H 8.057648 10.296840 5.827832 3.491395 9.115206 39 H 6.624455 8.679356 4.887648 3.492250 7.493551 40 H 5.166337 7.237213 2.525515 5.645479 6.257505 41 H 4.125309 4.412205 4.937500 10.680433 4.472123 42 H 7.023809 6.024945 8.283463 14.883551 6.959979 43 H 6.650910 5.945636 7.440728 14.656867 6.868618 44 H 3.262795 3.968652 4.036809 10.874999 4.124965 45 H 2.522782 4.196157 2.737596 9.113376 3.756325 46 H 5.645330 6.910600 3.002139 9.651450 6.643471 47 H 6.656413 7.875536 3.486553 10.576414 7.732454 48 H 6.074498 6.861002 4.184773 11.331404 6.938677 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346231 1.553551 0.000000 14 C 4.760529 2.549244 1.563829 0.000000 15 C 5.839264 3.921322 2.560289 1.535517 0.000000 16 C 5.443130 2.968061 2.521202 1.506485 2.487519 17 C 7.220860 4.774908 4.810175 3.917145 4.683966 18 C 6.668599 4.355295 4.256151 3.668869 4.359652 19 C 10.330689 8.891775 8.888699 8.909279 9.277099 20 C 7.372846 5.318766 5.261092 4.931363 5.495088 21 C 8.341321 6.338608 6.491755 6.137502 6.787093 22 C 9.212247 7.410171 7.553778 7.333966 7.902540 23 C 9.215889 7.603562 7.587473 7.528030 7.942537 24 C 8.348988 6.779915 6.569547 6.589146 6.879249 25 C 7.384767 5.594763 5.322033 5.229786 5.568152 26 C 3.218341 2.512422 1.526217 2.538104 3.003484 27 C 3.606230 3.567814 2.533174 3.629264 3.682305 28 C 4.237695 4.702580 3.806455 4.778949 4.684908 29 C 4.539513 5.064438 4.351046 5.133806 5.126044 30 C 4.231965 4.383441 3.849076 4.427616 4.658707 31 C 3.575016 3.107890 2.562991 3.125094 3.624951 32 H 3.131939 4.461795 5.200843 6.636534 7.615842 33 H 1.080476 2.854819 3.539267 4.812920 5.838361 34 H 4.375864 2.655590 1.924541 2.487723 3.075447 35 H 4.872421 2.749974 2.166467 1.092105 2.154476 36 H 8.144765 5.732891 5.869192 4.953815 5.683884 37 H 8.579307 6.487920 6.781012 6.303459 7.067058 38 H 10.039814 8.262434 8.510131 8.263331 8.882931 39 H 8.602733 7.243185 6.914265 7.064386 7.216310 40 H 6.852517 5.129402 4.619207 4.608378 4.789492 41 H 3.913699 3.807968 2.725464 3.871174 3.833161 42 H 5.362989 6.109021 5.433901 6.185449 6.093888 43 H 4.886538 5.066513 4.698362 5.102196 5.371720 44 H 2.733427 1.090362 2.190363 2.807743 4.226702 45 H 3.308979 1.090311 2.180512 2.762017 4.198778 46 H 6.023868 4.220622 2.781882 2.169544 1.092037 47 H 6.795312 4.715334 3.510895 2.171498 1.092344 48 H 5.800470 4.242357 2.824887 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613638 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716925 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411623 3.775457 2.453546 2.420882 23 C 6.316425 5.202699 4.266742 1.435424 2.792144 24 C 5.538498 4.939357 3.764803 2.453768 2.421024 25 C 4.155891 3.756637 2.486856 3.720074 1.399873 26 C 3.866643 6.243125 5.748523 10.258707 6.749531 27 C 4.882186 7.240854 6.554885 10.498125 7.363964 28 C 6.137853 8.534728 7.908922 11.833947 8.745477 29 C 6.585746 8.991435 8.551317 12.879554 9.539210 30 C 5.874214 8.214203 7.955360 12.693980 9.079914 31 C 4.527825 6.848385 6.598256 11.451286 7.747346 32 H 6.812742 8.022416 7.120232 8.897878 7.200440 33 H 5.697672 7.608842 7.193526 11.235597 8.050080 34 H 2.452596 4.194873 3.175122 7.071897 3.772054 35 H 2.120057 4.267353 4.329135 9.790002 5.699093 36 H 3.489689 1.079781 2.208798 6.611418 2.940091 37 H 4.822885 2.753568 2.729235 4.584729 2.161153 38 H 6.859489 5.077101 4.648593 2.675414 3.403666 39 H 6.179937 5.875686 4.633378 2.675762 3.403989 40 H 3.778712 4.023036 2.686530 4.593560 2.150957 41 H 4.904086 7.143396 6.283383 9.740154 6.905394 42 H 7.650928 10.059240 9.629153 13.898191 10.611103 43 H 6.517833 8.773330 8.654933 13.585787 9.854566 44 H 3.356142 5.095505 4.951139 9.787909 6.059432 45 H 2.579632 3.931018 3.509176 8.029962 4.423479 46 H 2.771813 4.805735 4.202340 8.590457 5.102805 47 H 2.697409 4.501044 4.416711 9.468519 5.611703 48 H 3.440360 5.716471 5.412472 10.249630 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386117 0.000000 26 C 8.005828 9.042375 8.997993 7.904709 6.702559 27 C 8.678801 9.581034 9.337514 8.131725 7.056595 28 C 10.061999 10.964328 10.698009 9.472065 8.421357 29 C 10.818285 11.820303 11.680846 10.510355 9.378143 30 C 10.293811 11.396383 11.419521 10.343130 9.121280 31 C 8.937337 10.064353 10.147688 9.121941 7.867678 32 H 7.958816 8.392583 8.116838 7.367892 6.879463 33 H 9.047082 10.005584 10.068176 9.183630 8.136085 34 H 5.091479 5.978187 5.818179 4.709137 3.526679 35 H 6.793390 8.061471 8.385693 7.534677 6.162440 36 H 2.942656 4.262008 5.272422 5.281550 4.281339 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238912 9.026214 8.650759 7.392230 6.418943 42 H 11.896282 12.887151 12.719683 11.529542 10.419261 43 H 11.021474 12.176219 12.282705 11.252642 9.998049 44 H 6.996726 8.149089 8.469465 7.717612 6.493446 45 H 5.341763 6.429182 6.724710 6.024390 4.851688 46 H 6.461550 7.448707 7.319073 6.159418 4.927932 47 H 6.817036 7.974630 8.117517 7.145045 5.828662 48 H 7.844090 8.946228 8.938040 7.824651 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559211 5.492037 6.269192 7.036484 7.090067 33 H 3.050324 3.544738 3.919520 3.900513 3.445976 34 H 3.196755 3.609170 4.993502 5.876993 5.634914 35 H 2.758506 4.040209 4.998740 5.055817 4.099576 36 H 7.296779 8.316050 9.604895 10.031242 9.209534 37 H 8.304547 9.118238 10.487069 11.128986 10.480181 38 H 10.013693 10.597168 11.981346 12.807197 12.337558 39 H 8.131743 8.174314 9.461586 10.592669 10.567073 40 H 5.898164 6.137405 7.480423 8.486092 8.320242 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752847 3.993146 4.928741 4.988031 4.059307 45 H 3.461363 4.469103 5.690037 6.121691 5.431064 46 H 3.332399 3.678417 4.770588 5.476002 5.248158 47 H 4.010132 4.742977 5.666649 5.989808 5.425333 48 H 2.668729 3.205899 3.956611 4.270778 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399093 0.000000 33 H 2.983714 4.162756 0.000000 34 H 4.434742 5.026436 4.940835 0.000000 35 H 2.823932 7.125599 4.717483 3.490635 0.000000 36 H 7.846057 8.836591 8.537566 5.235121 5.212421 37 H 9.101531 8.416526 9.218526 5.621950 6.806309 38 H 10.990883 9.139091 10.837211 6.998903 8.928226 39 H 9.422369 7.415762 9.464012 4.995833 8.072153 40 H 7.124665 6.526404 7.564074 2.752197 5.623871 41 H 3.367026 5.154245 4.128029 3.169636 4.522689 42 H 3.386795 7.794796 4.662501 6.930416 6.063090 43 H 2.135610 7.882575 3.961381 6.556479 4.572279 44 H 2.821877 5.161069 2.695759 3.633807 2.562404 45 H 4.113933 4.605673 3.796513 2.540014 3.070416 46 H 4.258870 7.390171 6.180715 2.647526 3.061408 47 H 4.432540 8.586674 6.758149 3.888599 2.512408 48 H 3.076588 7.833193 5.640929 3.742591 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747523 4.298137 4.956574 2.472076 0.000000 41 H 8.219132 8.789851 10.064659 7.332335 5.455056 42 H 11.095165 12.212055 13.878554 11.571082 9.507503 43 H 9.719621 11.124156 13.085634 11.528972 9.238521 44 H 5.985575 7.000088 8.945252 8.242341 6.075981 45 H 4.836516 5.447468 7.241161 6.598944 4.561466 46 H 5.816595 6.899042 8.475636 6.380663 4.040596 47 H 5.393015 7.007441 8.908436 7.556045 5.157849 48 H 6.714292 8.125818 9.936719 8.085661 5.700150 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475969 5.984990 4.539086 0.000000 45 H 4.538461 7.176860 6.087658 1.771927 0.000000 46 H 3.518054 6.435853 6.082569 4.762057 4.411479 47 H 4.911875 6.909233 6.005727 4.906635 4.853127 48 H 3.563949 5.171989 4.573543 4.424019 4.756348 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721836026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297271821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2369 82. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2210 1157. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 0.000002123 0.000001028 2 9 0.000000418 0.000001773 0.000001020 3 9 -0.000001549 -0.000000555 -0.000000719 4 8 -0.000000692 -0.000000598 -0.000000241 5 7 0.000001947 -0.000000304 -0.000000475 6 7 0.000001710 -0.000001040 -0.000000221 7 7 0.000002263 -0.000001439 -0.000000393 8 7 -0.000000311 0.000000255 0.000000420 9 7 -0.000000313 -0.000002982 -0.000002176 10 6 0.000002057 -0.000001829 -0.000000632 11 6 0.000001727 -0.000000233 0.000000497 12 6 0.000000409 -0.000000185 0.000000601 13 6 -0.000000120 0.000000772 0.000000013 14 6 -0.000000744 0.000000831 0.000000947 15 6 -0.000001426 0.000001571 0.000000566 16 6 -0.000000567 0.000001473 0.000000404 17 6 0.000000117 0.000001364 0.000000687 18 6 0.000000039 0.000000369 0.000000183 19 6 0.000000365 -0.000002796 -0.000001165 20 6 0.000000158 -0.000000396 -0.000000053 21 6 0.000000561 -0.000000350 -0.000000166 22 6 0.000000660 -0.000001026 -0.000000700 23 6 -0.000000368 -0.000001548 -0.000001361 24 6 -0.000000565 -0.000001825 -0.000001036 25 6 -0.000000713 -0.000001055 -0.000000725 26 6 -0.000000499 0.000000339 0.000000499 27 6 -0.000000849 -0.000000112 -0.000000191 28 6 -0.000001077 0.000000007 0.000000022 29 6 -0.000000793 0.000000725 0.000000123 30 6 -0.000000347 0.000001311 0.000000871 31 6 -0.000000108 0.000001406 0.000001084 32 1 0.000002319 -0.000002341 -0.000001090 33 1 0.000001700 -0.000000111 0.000000319 34 1 -0.000000276 -0.000000122 -0.000000657 35 1 -0.000000327 0.000001873 0.000001110 36 1 0.000000518 0.000001571 0.000000997 37 1 0.000000939 0.000000259 0.000000311 38 1 0.000000949 -0.000001057 -0.000000453 39 1 -0.000001063 -0.000002334 -0.000001643 40 1 -0.000001034 -0.000001003 -0.000000814 41 1 -0.000001034 -0.000000633 -0.000000642 42 1 -0.000001075 0.000000819 0.000000297 43 1 -0.000000062 0.000001897 0.000001099 44 1 0.000001536 0.000001023 0.000000742 45 1 0.000001403 0.000000197 0.000000520 46 1 -0.000002165 0.000000718 -0.000000008 47 1 -0.000002124 0.000001805 0.000000727 48 1 -0.000001955 0.000001392 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002982 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001057 RMS 0.000000206 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= 3.05D-11 DEPred=-6.37D-11 R=-4.78D-01 Trust test=-4.78D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00126 0.00282 0.00325 0.00646 0.00860 Eigenvalues --- 0.00918 0.01222 0.01326 0.01628 0.01783 Eigenvalues --- 0.01840 0.01963 0.02063 0.02108 0.02115 Eigenvalues --- 0.02156 0.02170 0.02191 0.02206 0.02210 Eigenvalues --- 0.02217 0.02227 0.02235 0.02241 0.02248 Eigenvalues --- 0.02269 0.02273 0.02289 0.02362 0.02395 Eigenvalues --- 0.02492 0.02554 0.03021 0.03136 0.04292 Eigenvalues --- 0.04541 0.05197 0.05437 0.05558 0.05602 Eigenvalues --- 0.05635 0.05979 0.06514 0.06800 0.06967 Eigenvalues --- 0.07973 0.08373 0.08464 0.09574 0.12667 Eigenvalues --- 0.14218 0.15705 0.15787 0.15913 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16027 0.16059 0.16141 0.17361 0.17938 Eigenvalues --- 0.19154 0.19414 0.21267 0.21961 0.22081 Eigenvalues --- 0.22778 0.22946 0.23327 0.23706 0.24095 Eigenvalues --- 0.24470 0.24668 0.24740 0.24981 0.24991 Eigenvalues --- 0.25110 0.25236 0.25880 0.26338 0.26721 Eigenvalues --- 0.27374 0.28921 0.29794 0.30138 0.30526 Eigenvalues --- 0.31970 0.32893 0.34351 0.34538 0.34586 Eigenvalues --- 0.34677 0.34758 0.34839 0.35063 0.35403 Eigenvalues --- 0.35503 0.35523 0.35535 0.35562 0.35594 Eigenvalues --- 0.35685 0.35888 0.35934 0.36154 0.36467 Eigenvalues --- 0.38954 0.40218 0.41278 0.41929 0.42564 Eigenvalues --- 0.43002 0.43972 0.44218 0.45855 0.46398 Eigenvalues --- 0.46775 0.47006 0.47110 0.47338 0.47660 Eigenvalues --- 0.47821 0.48216 0.49067 0.50390 0.52049 Eigenvalues --- 0.53100 0.53189 0.54118 0.55727 0.59610 Eigenvalues --- 0.63595 0.67486 1.28320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.33235504D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44601 0.35549 0.17411 0.00285 0.02154 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.498591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927861 6.677462 2 9 0 -2.006626 10.812444 2.835600 3 9 0 2.412523 9.468894 0.000292 4 8 0 1.072999 8.393390 4.471689 5 7 0 1.117128 11.170066 5.084219 6 7 0 2.152205 10.906945 5.913841 7 7 0 2.698784 12.551896 4.461739 8 7 0 -0.511447 7.358162 6.486302 9 7 0 3.789840 4.281531 11.978330 10 6 0 3.071485 11.760127 5.502060 11 6 0 1.463139 12.146077 4.227238 12 6 0 -0.104855 10.396219 5.145467 13 6 0 -0.064421 9.169046 4.193661 14 6 0 -1.365212 8.319585 4.372330 15 6 0 -1.373910 7.104404 3.433675 16 6 0 -1.499462 7.859419 5.800517 17 6 0 -2.209279 7.235702 8.040676 18 6 0 -0.890992 7.007044 7.765403 19 6 0 2.997824 4.743900 11.268247 20 6 0 0.109623 6.428798 8.681405 21 6 0 -0.108392 6.398298 10.064250 22 6 0 0.832834 5.843385 10.916339 23 6 0 2.017454 5.315861 10.389509 24 6 0 2.251162 5.348552 9.010400 25 6 0 1.300466 5.902297 8.167271 26 6 0 0.062714 9.652298 2.751565 27 6 0 1.188260 9.325199 1.997444 28 6 0 1.313665 9.799305 0.701850 29 6 0 0.353476 10.599919 0.105928 30 6 0 -0.775085 10.932391 0.846878 31 6 0 -0.898890 10.457694 2.141352 32 1 0 4.042816 11.817573 5.972630 33 1 0 0.793090 12.525595 3.469328 34 1 0 0.904159 7.946040 5.320589 35 1 0 -2.219740 8.957258 4.136009 36 1 0 -2.757805 7.022117 8.945898 37 1 0 -1.011517 6.825462 10.485922 38 1 0 0.658273 5.825251 11.985896 39 1 0 3.169801 4.939957 8.605225 40 1 0 1.475219 5.923899 7.098105 41 1 0 1.961457 8.705075 2.430511 42 1 0 0.486048 10.953354 -0.909329 43 1 0 -1.558317 11.555697 0.432440 44 1 0 -0.946325 11.045106 4.901004 45 1 0 -0.210015 10.061569 6.177809 46 1 0 -0.494858 6.482311 3.614815 47 1 0 -2.270623 6.503208 3.600057 48 1 0 -1.365135 7.426827 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649052 4.244137 4.790034 0.000000 5 N 5.471987 3.865491 5.515283 2.843777 0.000000 6 N 5.994177 5.174976 6.091454 3.092321 1.352365 7 N 7.660704 5.273604 5.430594 4.465025 2.190565 8 N 2.553176 5.243591 7.421126 2.764205 4.375923 9 N 9.348823 12.642838 13.125514 8.979881 10.105645 10 C 7.269428 5.813374 5.996118 4.048522 2.083813 11 C 6.607058 3.969194 5.092712 3.780824 1.344150 12 C 4.096413 3.020838 5.802581 2.419223 1.447699 13 C 4.035566 2.883964 4.879498 1.404516 2.488620 14 C 2.848938 2.997882 5.891256 2.441350 3.846301 15 C 3.717709 3.808882 5.631696 2.954034 5.045708 16 C 1.733227 4.215247 7.178902 2.944225 4.280188 17 C 1.717993 6.318779 9.539181 4.985103 5.940104 18 C 2.539594 6.326821 8.790385 4.077716 5.343411 19 C 8.191562 11.531751 12.232536 7.950907 9.114539 20 C 3.986054 7.607122 9.481943 4.744409 6.036094 21 C 4.704284 8.679940 10.819742 6.054157 7.005167 22 C 6.078599 9.902142 11.610332 6.934963 7.903668 23 C 6.760584 10.171883 11.195517 6.736748 7.951629 24 C 6.292505 9.279603 9.908850 5.590975 7.112732 25 C 4.975484 7.967002 8.980915 4.462579 6.106408 26 C 5.265276 2.373851 3.622808 2.358888 2.976018 27 C 6.429403 3.622389 2.346930 2.646402 3.596773 28 C 7.599785 4.074761 1.344933 4.030658 4.595952 29 C 7.843671 3.614742 2.351606 4.944326 5.068690 30 C 6.923987 2.342241 3.608237 4.795956 4.646721 31 C 5.600109 1.354588 4.065380 3.685128 3.637619 32 H 8.070188 6.888178 6.621402 4.774690 3.125411 33 H 6.764983 3.342889 4.898999 4.261244 2.133151 34 H 4.126561 4.781643 5.735835 0.974300 3.239686 35 H 2.848932 2.275565 6.230873 3.357493 4.114646 36 H 2.453863 7.229564 10.618045 6.047644 6.865358 37 H 4.432329 8.684106 11.342849 6.555502 7.251559 38 H 6.777279 10.756472 12.649436 7.951769 8.741323 39 H 7.114965 9.724714 9.753441 5.780043 7.444810 40 H 4.914966 7.361390 7.989022 3.627427 5.630828 41 H 6.571629 4.511184 2.587053 2.247869 3.719038 42 H 8.877842 4.500864 2.596602 5.987761 6.030576 43 H 7.363390 2.555109 4.506558 5.765374 5.380127 44 H 4.130555 2.333294 6.146811 3.360592 2.075336 45 H 3.542148 3.868072 6.737260 2.709205 2.045974 46 H 4.208281 4.652169 5.517003 2.616224 5.170367 47 H 3.467238 4.384473 6.609497 3.938571 5.954759 48 H 4.613249 3.474533 4.914463 3.348391 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473993 6.432675 0.000000 9 N 9.129949 11.228913 7.624244 0.000000 10 C 1.320060 1.359439 5.760506 9.919047 0.000000 11 C 2.203382 1.321551 5.650353 11.284682 2.088278 12 C 2.438352 3.602058 3.345586 9.962232 3.475131 13 C 3.300416 4.376167 2.955560 9.967156 4.273115 14 C 4.630649 5.868262 2.474293 10.036517 5.726944 15 C 5.748393 6.878874 3.182258 10.375165 6.761324 16 C 4.757618 6.437153 1.302971 8.885008 6.016490 17 C 6.084735 8.072161 2.305148 7.760263 7.402800 18 C 5.281908 7.385531 1.379651 6.862023 6.589062 19 C 8.207792 10.362566 6.482001 1.159868 9.081947 20 C 5.646711 7.874113 2.463315 5.387436 6.877785 21 C 6.531775 8.782661 3.726326 4.831213 7.724921 22 C 7.239155 9.494617 4.871023 3.508717 8.326692 23 C 7.163099 9.378853 5.079504 2.595292 8.156391 24 C 6.363505 8.531052 4.247542 3.509227 7.354568 25 C 5.554270 7.739731 2.868489 4.831980 6.674881 26 C 3.992506 4.275655 4.420519 11.307953 4.589212 27 C 4.332353 4.331975 5.187301 11.481502 4.664520 28 C 5.393966 4.861283 6.538356 12.795947 5.475105 29 C 6.087820 5.318249 7.208762 13.881086 6.152390 30 C 5.851819 5.268565 6.681895 13.747061 6.095242 31 C 4.872647 4.765830 5.351243 12.525786 5.362329 32 H 2.099312 2.151382 6.394647 9.639728 1.080842 33 H 3.231543 2.148776 6.124240 12.220811 3.147861 34 H 3.267495 5.017192 1.925728 8.129040 4.390614 35 H 5.106454 6.100771 3.316512 10.930667 6.141599 36 H 6.956541 8.969978 3.347934 7.718686 8.263739 37 H 6.897215 9.102152 4.065809 5.634882 8.115461 38 H 8.057623 10.296814 5.827829 3.491395 9.115178 39 H 6.624499 8.679398 4.887651 3.492251 7.493598 40 H 5.166385 7.237256 2.525520 5.645480 6.257554 41 H 4.125313 4.412207 4.937496 10.680430 4.472128 42 H 7.023808 6.024940 8.283463 14.883549 6.959977 43 H 6.650911 5.945634 7.440731 14.656870 6.868617 44 H 3.262793 3.968651 4.036811 10.875006 4.124963 45 H 2.522781 4.196157 2.737597 9.113382 3.756325 46 H 5.645339 6.910607 3.002137 9.651448 6.643481 47 H 6.656418 7.875540 3.486554 10.576414 7.732460 48 H 6.074504 6.861007 4.184772 11.331403 6.938684 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346234 1.553552 0.000000 14 C 4.760531 2.549244 1.563829 0.000000 15 C 5.839268 3.921323 2.560290 1.535517 0.000000 16 C 5.443129 2.968059 2.521200 1.506484 2.487519 17 C 7.220855 4.774903 4.810173 3.917144 4.683966 18 C 6.668598 4.355293 4.256150 3.668868 4.359651 19 C 10.330696 8.891780 8.888702 8.909280 9.277098 20 C 7.372848 5.318767 5.261093 4.931363 5.495087 21 C 8.341306 6.338597 6.491748 6.137499 6.787094 22 C 9.212235 7.410163 7.553773 7.333964 7.902540 23 C 9.215894 7.603566 7.587475 7.528030 7.942535 24 C 8.349010 6.779931 6.569557 6.589150 6.879246 25 C 7.384790 5.594780 5.322044 5.229790 5.568149 26 C 3.218343 2.512422 1.526217 2.538105 3.003486 27 C 3.606230 3.567812 2.533173 3.629264 3.682309 28 C 4.237693 4.702577 3.806453 4.778951 4.684913 29 C 4.539511 5.064436 4.351045 5.133809 5.126050 30 C 4.231964 4.383441 3.849076 4.427619 4.658711 31 C 3.575016 3.107890 2.562991 3.125096 3.624954 32 H 3.131939 4.461796 5.200848 6.636538 7.615850 33 H 1.080476 2.854819 3.539266 4.812920 5.838362 34 H 4.375864 2.655589 1.924541 2.487725 3.075450 35 H 4.872421 2.749973 2.166467 1.092105 2.154476 36 H 8.144758 5.732886 5.869189 4.953813 5.683884 37 H 8.579277 6.487897 6.780998 6.303453 7.067060 38 H 10.039792 8.262420 8.510122 8.263328 8.882932 39 H 8.602769 7.243210 6.914281 7.064391 7.216305 40 H 6.852556 5.129432 4.619228 4.608385 4.789486 41 H 3.913700 3.807965 2.725463 3.871174 3.833165 42 H 5.362986 6.109019 5.433901 6.185452 6.093894 43 H 4.886536 5.066514 4.698362 5.102199 5.371724 44 H 2.733426 1.090362 2.190363 2.807743 4.226702 45 H 3.308979 1.090311 2.180513 2.762017 4.198779 46 H 6.023874 4.220624 2.781885 2.169544 1.092036 47 H 6.795315 4.715334 3.510895 2.171498 1.092344 48 H 5.800474 4.242358 2.824887 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613638 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716924 3.034769 2.503544 3.719573 1.400258 22 C 5.972908 4.411625 3.775457 2.453546 2.420882 23 C 6.316426 5.202699 4.266742 1.435424 2.792144 24 C 5.538500 4.939355 3.764803 2.453768 2.421024 25 C 4.155893 3.756635 2.486856 3.720074 1.399873 26 C 3.866642 6.243123 5.748521 10.258709 6.749530 27 C 4.882184 7.240851 6.554882 10.498124 7.363962 28 C 6.137853 8.534726 7.908920 11.833944 8.745475 29 C 6.585747 8.991435 8.551316 12.879553 9.539210 30 C 5.874216 8.214204 7.955361 12.693982 9.079916 31 C 4.527826 6.848385 6.598257 11.451289 7.747348 32 H 6.812742 8.022409 7.120230 8.897888 7.200442 33 H 5.697669 7.608838 7.193524 11.235602 8.050081 34 H 2.452596 4.194872 3.175121 7.071900 3.772054 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822881 2.753572 2.729235 4.584729 2.161152 38 H 6.859488 5.077104 4.648593 2.675414 3.403666 39 H 6.179940 5.875684 4.633378 2.675762 3.403989 40 H 3.778716 4.023032 2.686530 4.593561 2.150956 41 H 4.904083 7.143392 6.283379 9.740151 6.905390 42 H 7.650929 10.059240 9.629152 13.898190 10.611102 43 H 6.517836 8.773332 8.654935 13.585790 9.854569 44 H 3.356141 5.095503 4.951140 9.787915 6.059435 45 H 2.579629 3.931012 3.509175 8.029968 4.423481 46 H 2.771813 4.805734 4.202338 8.590455 5.102803 47 H 2.697410 4.501046 4.416712 9.468518 5.611703 48 H 3.440360 5.716471 5.412471 10.249628 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005821 9.042369 8.997994 7.904717 6.702568 27 C 8.678791 9.581025 9.337512 8.131730 7.056601 28 C 10.061989 10.964318 10.698006 9.472070 8.421363 29 C 10.818277 11.820295 11.680845 10.510361 9.378150 30 C 10.293805 11.396377 11.419523 10.343139 9.121289 31 C 8.937332 10.064349 10.147690 9.121951 7.867688 32 H 7.958795 8.392566 8.116845 7.367924 6.879493 33 H 9.047068 10.005573 10.068180 9.183649 8.136104 34 H 5.091472 5.978182 5.818180 4.709147 3.526691 35 H 6.793387 8.061469 8.385693 7.534681 6.162444 36 H 2.942660 4.262011 5.272421 5.281546 4.281334 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238900 9.026203 8.650756 7.392234 6.418948 42 H 11.896274 12.887143 12.719681 11.529547 10.419267 43 H 11.021470 12.176216 12.282708 11.252652 9.998059 44 H 6.996718 8.149083 8.469470 7.717628 6.493463 45 H 5.341751 6.429174 6.724715 6.024408 4.851707 46 H 6.461550 7.448707 7.319071 6.159413 4.927927 47 H 6.817041 7.974635 8.117516 7.145040 5.828655 48 H 7.844090 8.946228 8.938038 7.824648 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559216 5.492042 6.269194 7.036484 7.090067 33 H 3.050322 3.544734 3.919514 3.900506 3.445971 34 H 3.196753 3.609167 4.993499 5.876990 5.634913 35 H 2.758508 4.040211 4.998744 5.055822 4.099580 36 H 7.296777 8.316047 9.604893 10.031242 9.209535 37 H 8.304533 9.118222 10.487053 11.128972 10.480169 38 H 10.013683 10.597155 11.981332 12.807185 12.337549 39 H 8.131758 8.174327 9.461598 10.592681 10.567087 40 H 5.898181 6.137421 7.480438 8.486107 8.320258 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752846 3.993144 4.928739 4.988029 4.059306 45 H 3.461362 4.469101 5.690035 6.121689 5.431064 46 H 3.332403 3.678422 4.770594 5.476007 5.248163 47 H 4.010134 4.742981 5.666655 5.989814 5.425337 48 H 2.668731 3.205904 3.956618 4.270785 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399095 0.000000 33 H 2.983711 4.162756 0.000000 34 H 4.434742 5.026439 4.940833 0.000000 35 H 2.823935 7.125601 4.717482 3.490636 0.000000 36 H 7.846057 8.836581 8.537561 5.235120 5.212420 37 H 9.101519 8.416488 9.218499 5.621937 6.806303 38 H 10.990875 9.139060 10.837191 6.998894 8.928222 39 H 9.422384 7.415815 9.464042 4.995848 8.072159 40 H 7.124682 6.526457 7.564107 2.752222 5.623878 41 H 3.367027 5.154252 4.128026 3.169632 4.522690 42 H 3.386795 7.794796 4.662494 6.930414 6.063095 43 H 2.135611 7.882574 3.961377 6.556478 4.572285 44 H 2.821876 5.161068 2.695758 3.633807 2.562404 45 H 4.113933 4.605672 3.796513 2.540014 3.070414 46 H 4.258874 7.390183 6.180717 2.647530 3.061409 47 H 4.432542 8.586681 6.758149 3.888604 2.512408 48 H 3.076591 7.833202 5.640929 3.742593 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726909 2.457344 0.000000 39 H 6.291897 4.957376 4.303540 0.000000 40 H 4.747517 4.298136 4.956574 2.472076 0.000000 41 H 8.219127 8.789834 10.064644 7.332346 5.455072 42 H 11.095166 12.212041 13.878542 11.571094 9.507517 43 H 9.719623 11.124146 13.085626 11.528986 9.238537 44 H 5.985571 7.000069 8.945239 8.242365 6.076009 45 H 4.836509 5.447444 7.241146 6.598971 4.561499 46 H 5.816594 6.899044 8.475637 6.380656 4.040586 47 H 5.393017 7.007449 8.908443 7.556036 5.157836 48 H 6.714293 8.125818 9.936720 8.085657 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475967 5.984988 4.539086 0.000000 45 H 4.538459 7.176859 6.087659 1.771927 0.000000 46 H 3.518059 6.435859 6.082573 4.762058 4.411480 47 H 4.911879 6.909240 6.005732 4.906635 4.853127 48 H 3.563953 5.171996 4.573548 4.424019 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729715 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719676584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295112511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3532 3401. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002015 0.000001165 2 9 0.000000520 0.000001767 0.000001192 3 9 -0.000001472 -0.000000621 -0.000000800 4 8 -0.000000395 -0.000000494 -0.000000001 5 7 0.000001651 0.000000023 0.000000052 6 7 0.000001793 -0.000001291 -0.000000444 7 7 0.000002193 -0.000001157 -0.000000272 8 7 -0.000000497 0.000000360 0.000000355 9 7 -0.000000135 -0.000003063 -0.000002007 10 6 0.000002039 -0.000001895 -0.000000584 11 6 0.000001755 -0.000001019 -0.000000094 12 6 0.000000714 0.000000124 0.000000504 13 6 -0.000000175 0.000000822 0.000000032 14 6 -0.000000617 0.000001161 0.000000756 15 6 -0.000001620 0.000001571 0.000000530 16 6 -0.000000177 0.000001158 0.000000713 17 6 0.000000165 0.000001213 0.000000845 18 6 0.000000124 0.000000527 0.000000013 19 6 -0.000000059 -0.000002514 -0.000001589 20 6 -0.000000049 -0.000000326 -0.000000163 21 6 0.000000450 -0.000000423 -0.000000085 22 6 0.000000538 -0.000001210 -0.000000617 23 6 -0.000000096 -0.000001707 -0.000001162 24 6 -0.000000529 -0.000001606 -0.000001066 25 6 -0.000000532 -0.000000983 -0.000000792 26 6 -0.000000431 0.000000510 0.000000357 27 6 -0.000000804 -0.000000108 -0.000000298 28 6 -0.000001247 0.000000045 0.000000024 29 6 -0.000000799 0.000000738 0.000000108 30 6 -0.000000282 0.000001340 0.000000838 31 6 -0.000000195 0.000001309 0.000000912 32 1 0.000002337 -0.000002382 -0.000001058 33 1 0.000001768 -0.000000015 0.000000332 34 1 -0.000000379 -0.000000330 -0.000000507 35 1 -0.000000341 0.000001809 0.000001063 36 1 0.000000473 0.000001490 0.000001049 37 1 0.000000877 0.000000080 0.000000316 38 1 0.000000838 -0.000001179 -0.000000490 39 1 -0.000000975 -0.000002155 -0.000001653 40 1 -0.000000953 -0.000000862 -0.000000785 41 1 -0.000001099 -0.000000605 -0.000000672 42 1 -0.000001055 0.000000795 0.000000295 43 1 -0.000000082 0.000001913 0.000001154 44 1 0.000001422 0.000000890 0.000000845 45 1 0.000001338 0.000000235 0.000000432 46 1 -0.000002057 0.000000732 0.000000032 47 1 -0.000002054 0.000001878 0.000000747 48 1 -0.000001934 0.000001438 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000618 RMS 0.000000137 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= -6.68D-11 DEPred=-3.50D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00136 0.00299 0.00368 0.00548 0.00856 Eigenvalues --- 0.00915 0.01227 0.01434 0.01591 0.01794 Eigenvalues --- 0.01856 0.01953 0.02081 0.02105 0.02113 Eigenvalues --- 0.02156 0.02171 0.02191 0.02207 0.02212 Eigenvalues --- 0.02218 0.02233 0.02241 0.02242 0.02250 Eigenvalues --- 0.02271 0.02276 0.02289 0.02342 0.02465 Eigenvalues --- 0.02494 0.02878 0.03166 0.03651 0.04325 Eigenvalues --- 0.04605 0.05207 0.05363 0.05555 0.05632 Eigenvalues --- 0.05699 0.06001 0.06502 0.06915 0.07336 Eigenvalues --- 0.08104 0.08416 0.09129 0.09787 0.12620 Eigenvalues --- 0.14522 0.15555 0.15894 0.15918 0.15974 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16012 0.16032 0.16340 0.17052 0.17627 Eigenvalues --- 0.19035 0.19436 0.21390 0.22003 0.22152 Eigenvalues --- 0.22784 0.22956 0.23348 0.23701 0.24001 Eigenvalues --- 0.24452 0.24565 0.24799 0.24987 0.25013 Eigenvalues --- 0.25068 0.25346 0.25861 0.26228 0.26577 Eigenvalues --- 0.27268 0.29035 0.29966 0.30043 0.30829 Eigenvalues --- 0.32857 0.34319 0.34416 0.34560 0.34586 Eigenvalues --- 0.34702 0.34873 0.35007 0.35116 0.35402 Eigenvalues --- 0.35502 0.35528 0.35561 0.35587 0.35610 Eigenvalues --- 0.35801 0.35893 0.35995 0.36434 0.37363 Eigenvalues --- 0.39128 0.40325 0.41183 0.42129 0.42488 Eigenvalues --- 0.42839 0.43558 0.44110 0.45860 0.46147 Eigenvalues --- 0.46772 0.47006 0.47117 0.47595 0.47718 Eigenvalues --- 0.48149 0.48435 0.49347 0.50525 0.52058 Eigenvalues --- 0.53002 0.53297 0.54103 0.55793 0.59566 Eigenvalues --- 0.63340 0.67165 1.28496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.08444908D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52588 0.43343 0.01315 0.03604 -0.00850 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.861330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927884 6.677471 2 9 0 -2.006628 10.812443 2.835596 3 9 0 2.412523 9.468886 0.000293 4 8 0 1.073000 8.393396 4.471692 5 7 0 1.117126 11.170073 5.084216 6 7 0 2.152200 10.906961 5.913844 7 7 0 2.698783 12.551899 4.461729 8 7 0 -0.511447 7.358163 6.486304 9 7 0 3.789835 4.281510 11.978325 10 6 0 3.071480 11.760140 5.502060 11 6 0 1.463140 12.146077 4.227227 12 6 0 -0.104856 10.396225 5.145465 13 6 0 -0.064421 9.169050 4.193662 14 6 0 -1.365210 8.319588 4.372333 15 6 0 -1.373905 7.104403 3.433682 16 6 0 -1.499460 7.859426 5.800521 17 6 0 -2.209274 7.235720 8.040684 18 6 0 -0.890990 7.007051 7.765407 19 6 0 2.997821 4.743884 11.268242 20 6 0 0.109624 6.428798 8.681407 21 6 0 -0.108399 6.398279 10.064250 22 6 0 0.832826 5.843360 10.916337 23 6 0 2.017452 5.315850 10.389507 24 6 0 2.251167 5.348560 9.010400 25 6 0 1.300472 5.902309 8.167273 26 6 0 0.062713 9.652298 2.751565 27 6 0 1.188260 9.325196 1.997445 28 6 0 1.313665 9.799299 0.701850 29 6 0 0.353476 10.599910 0.105925 30 6 0 -0.775086 10.932384 0.846874 31 6 0 -0.898891 10.457691 2.141349 32 1 0 4.042810 11.817591 5.972633 33 1 0 0.793093 12.525587 3.469310 34 1 0 0.904159 7.946043 5.320589 35 1 0 -2.219739 8.957258 4.136009 36 1 0 -2.757800 7.022142 8.945908 37 1 0 -1.011528 6.825431 10.485924 38 1 0 0.658260 5.825211 11.985893 39 1 0 3.169810 4.939975 8.605223 40 1 0 1.475230 5.923926 7.098108 41 1 0 1.961456 8.705074 2.430514 42 1 0 0.486047 10.953342 -0.909333 43 1 0 -1.558318 11.555688 0.432433 44 1 0 -0.946328 11.045110 4.901003 45 1 0 -0.210013 10.061576 6.177808 46 1 0 -0.494854 6.482311 3.614825 47 1 0 -2.270619 6.503207 3.600065 48 1 0 -1.365130 7.426823 2.390113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904427 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649049 4.244137 4.790032 0.000000 5 N 5.471976 3.865492 5.515284 2.843777 0.000000 6 N 5.994165 5.174978 6.091462 3.092326 1.352365 7 N 7.660693 5.273605 5.430592 4.465022 2.190565 8 N 2.553176 5.243595 7.421124 2.764207 4.375930 9 N 9.348824 12.642846 13.125513 8.979885 10.105663 10 C 7.269417 5.813376 5.996124 4.048524 2.083813 11 C 6.607048 3.969195 5.092705 3.780818 1.344150 12 C 4.096402 3.020839 5.802581 2.419222 1.447699 13 C 4.035562 2.883965 4.879497 1.404516 2.488621 14 C 2.848938 2.997883 5.891255 2.441350 3.846302 15 C 3.717716 3.808884 5.631694 2.954033 5.045708 16 C 1.733226 4.215247 7.178901 2.944225 4.280187 17 C 1.717993 6.318778 9.539178 4.985102 5.940099 18 C 2.539594 6.326824 8.790382 4.077716 5.343414 19 C 8.191563 11.531758 12.232534 7.950910 9.114555 20 C 3.986055 7.607126 9.481941 4.744411 6.036103 21 C 4.704283 8.679952 10.819746 6.054164 7.005189 22 C 6.078598 9.902154 11.610335 6.934970 7.903691 23 C 6.760584 10.171889 11.195515 6.736752 7.951644 24 C 6.292507 9.279603 9.908842 5.590973 7.112734 25 C 4.975485 7.967001 8.980907 4.462575 6.106406 26 C 5.265271 2.373851 3.622808 2.358887 2.976019 27 C 6.429399 3.622389 2.346930 2.646400 3.596774 28 C 7.599782 4.074761 1.344932 4.030656 4.595952 29 C 7.843668 3.614742 2.351606 4.944324 5.068691 30 C 6.923984 2.342241 3.608237 4.795955 4.646722 31 C 5.600105 1.354588 4.065380 3.685127 3.637619 32 H 8.070176 6.888180 6.621412 4.774694 3.125411 33 H 6.764974 3.342887 4.898985 4.261234 2.133151 34 H 4.126557 4.781644 5.735832 0.974300 3.239691 35 H 2.848931 2.275566 6.230872 3.357492 4.114646 36 H 2.453862 7.229561 10.618042 6.047642 6.865351 37 H 4.432327 8.684123 11.342858 6.555513 7.251588 38 H 6.777278 10.756488 12.649443 7.951780 8.741353 39 H 7.114967 9.724710 9.753427 5.780036 7.444805 40 H 4.914969 7.361382 7.989007 3.627414 5.630814 41 H 6.571625 4.511185 2.587053 2.247867 3.719038 42 H 8.877839 4.500863 2.596602 5.987760 6.030577 43 H 7.363387 2.555110 4.506558 5.765374 5.380128 44 H 4.130542 2.333298 6.146814 3.360592 2.075336 45 H 3.542137 3.868075 6.737259 2.709202 2.045973 46 H 4.208288 4.652171 5.517002 2.616224 5.170367 47 H 3.467249 4.384475 6.609495 3.938570 5.954759 48 H 4.613255 3.474535 4.914461 3.348390 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.474002 6.432680 0.000000 9 N 9.129971 11.228933 7.624245 0.000000 10 C 1.320060 1.359439 5.760513 9.919070 0.000000 11 C 2.203381 1.321551 5.650358 11.284699 2.088278 12 C 2.438352 3.602058 3.345592 9.962245 3.475131 13 C 3.300420 4.376166 2.955563 9.967161 4.273117 14 C 4.630651 5.868262 2.474293 10.036517 5.726946 15 C 5.748397 6.878872 3.182252 10.375156 6.761326 16 C 4.757618 6.437151 1.302971 8.885009 6.016489 17 C 6.084728 8.072156 2.305148 7.760263 7.402794 18 C 5.281911 7.385533 1.379651 6.862024 6.589064 19 C 8.207812 10.362584 6.482002 1.159868 9.081968 20 C 5.646721 7.874122 2.463315 5.387436 6.877794 21 C 6.531798 8.782685 3.726329 4.831213 7.724944 22 C 7.239180 9.494643 4.871025 3.508717 8.326719 23 C 7.163117 9.378868 5.079505 2.595292 8.156408 24 C 6.363511 8.531053 4.247540 3.509227 7.354572 25 C 5.554270 7.739727 2.868486 4.831981 6.674879 26 C 3.992511 4.275654 4.420520 11.307957 4.589216 27 C 4.332360 4.331973 5.187300 11.481504 4.664525 28 C 5.393972 4.861281 6.538355 12.795948 5.475110 29 C 6.087825 5.318248 7.208762 13.881089 6.152394 30 C 5.851824 5.268565 6.681896 13.747066 6.095245 31 C 4.872650 4.765830 5.351245 12.525792 5.362331 32 H 2.099312 2.151382 6.394655 9.639753 1.080842 33 H 3.231542 2.148777 6.124243 12.220826 3.147861 34 H 3.267506 5.017193 1.925729 8.129045 4.390621 35 H 5.106456 6.100771 3.316513 10.930669 6.141600 36 H 6.956531 8.969970 3.347934 7.718688 8.263730 37 H 6.897243 9.102184 4.065814 5.634881 8.115492 38 H 8.057655 10.296849 5.827832 3.491395 9.115213 39 H 6.624497 8.679389 4.887648 3.492251 7.493593 40 H 5.166373 7.237237 2.525515 5.645480 6.257538 41 H 4.125322 4.412205 4.937495 10.680430 4.472133 42 H 7.023814 6.024940 8.283463 14.883551 6.959982 43 H 6.650914 5.945635 7.440733 14.656876 6.868621 44 H 3.262791 3.968653 4.036816 10.875017 4.124963 45 H 2.522777 4.196157 2.737604 9.113394 3.756322 46 H 5.645343 6.910605 3.002130 9.651436 6.643483 47 H 6.656421 7.875538 3.486547 10.576401 7.732461 48 H 6.074508 6.861005 4.184767 11.331393 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346231 1.553552 0.000000 14 C 4.760529 2.549245 1.563829 0.000000 15 C 5.839265 3.921323 2.560290 1.535517 0.000000 16 C 5.443127 2.968057 2.521200 1.506484 2.487519 17 C 7.220851 4.774898 4.810170 3.917143 4.683967 18 C 6.668601 4.355296 4.256151 3.668868 4.359648 19 C 10.330712 8.891792 8.888707 8.909280 9.277089 20 C 7.372856 5.318774 5.261095 4.931363 5.495081 21 C 8.341328 6.338614 6.491757 6.137502 6.787087 22 C 9.212259 7.410181 7.553782 7.333966 7.902532 23 C 9.215908 7.603576 7.587479 7.528030 7.942527 24 C 8.349010 6.779932 6.569555 6.589147 6.879238 25 C 7.384786 5.594778 5.322040 5.229786 5.568142 26 C 3.218339 2.512423 1.526216 2.538104 3.003486 27 C 3.606224 3.567812 2.533172 3.629263 3.682308 28 C 4.237687 4.702578 3.806453 4.778950 4.684912 29 C 4.539506 5.064437 4.351045 5.133808 5.126049 30 C 4.231961 4.383442 3.849075 4.427619 4.658712 31 C 3.575014 3.107891 2.562991 3.125097 3.624956 32 H 3.131939 4.461796 5.200851 6.636541 7.615853 33 H 1.080476 2.854819 3.539260 4.812915 5.838355 34 H 4.375864 2.655592 1.924541 2.487722 3.075443 35 H 4.872421 2.749974 2.166467 1.092105 2.154476 36 H 8.144752 5.732879 5.869186 4.953813 5.683886 37 H 8.579308 6.487920 6.781011 6.303458 7.067054 38 H 10.039824 8.262442 8.510134 8.263331 8.882924 39 H 8.602760 7.243205 6.914275 7.064386 7.216297 40 H 6.852537 5.129419 4.619216 4.608378 4.789480 41 H 3.913694 3.807965 2.725462 3.871172 3.833162 42 H 5.362982 6.109020 5.433900 6.185451 6.093893 43 H 4.886536 5.066516 4.698363 5.102200 5.371726 44 H 2.733429 1.090362 2.190364 2.807745 4.226704 45 H 3.308980 1.090311 2.180513 2.762018 4.198778 46 H 6.023870 4.220625 2.781885 2.169544 1.092036 47 H 6.795312 4.715334 3.510895 2.171498 1.092344 48 H 5.800470 4.242358 2.824887 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764803 2.453768 2.421024 25 C 4.155892 3.756638 2.486856 3.720075 1.399873 26 C 3.866641 6.243121 5.748522 10.258713 6.749532 27 C 4.882183 7.240848 6.554881 10.498125 7.363961 28 C 6.137852 8.534724 7.908918 11.833945 8.745474 29 C 6.585746 8.991433 8.551316 12.879555 9.539210 30 C 5.874215 8.214202 7.955361 12.693986 9.079917 31 C 4.527826 6.848383 6.598258 11.451294 7.747350 32 H 6.812741 8.022402 7.120233 8.897911 7.200451 33 H 5.697666 7.608834 7.193527 11.235616 8.050088 34 H 2.452594 4.194870 3.175122 7.071903 3.772057 35 H 2.120056 4.267352 4.329136 9.790006 5.699095 36 H 3.489688 1.079781 2.208799 6.611420 2.940092 37 H 4.822885 2.753567 2.729235 4.584729 2.161153 38 H 6.859490 5.077101 4.648593 2.675413 3.403666 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778713 4.023037 2.686530 4.593561 2.150956 41 H 4.904081 7.143389 6.283377 9.740150 6.905388 42 H 7.650928 10.059238 9.629152 13.898191 10.611102 43 H 6.517836 8.773331 8.654937 13.585795 9.854572 44 H 3.356139 5.095496 4.951141 9.787926 6.059441 45 H 2.579628 3.931007 3.509177 8.029979 4.423489 46 H 2.771813 4.805735 4.202333 8.590442 5.102794 47 H 2.697411 4.501048 4.416708 9.468506 5.611695 48 H 3.440360 5.716472 5.412468 10.249619 6.538450 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005828 9.042377 8.997997 7.904714 6.702563 27 C 8.678797 9.581031 9.337512 8.131725 7.056594 28 C 10.061995 10.964324 10.698006 9.472063 8.421356 29 C 10.818284 11.820302 11.680846 10.510356 9.378144 30 C 10.293814 11.396386 11.419526 10.343135 9.121284 31 C 8.937341 10.064358 10.147694 9.121948 7.867685 32 H 7.958819 8.392594 8.116865 7.367929 6.879493 33 H 9.047089 10.005595 10.068192 9.183647 8.136098 34 H 5.091479 5.978189 5.818184 4.709145 3.526687 35 H 6.793392 8.061474 8.385695 7.534679 6.162442 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238904 9.026206 8.650754 7.392227 6.418940 42 H 11.896281 12.887150 12.719682 11.529542 10.419261 43 H 11.021480 12.176226 12.282713 11.252650 9.998056 44 H 6.996734 8.149100 8.469480 7.717629 6.493460 45 H 5.341770 6.429192 6.724725 6.024409 4.851704 46 H 6.461540 7.448695 7.319059 6.159403 4.927918 47 H 6.817030 7.974622 8.117505 7.145031 5.828649 48 H 7.844085 8.946221 8.938030 7.824639 6.542565 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559221 5.492050 6.269202 7.036491 7.090072 33 H 3.050312 3.544721 3.919500 3.900494 3.445963 34 H 3.196752 3.609164 4.993496 5.876988 5.634911 35 H 2.758506 4.040209 4.998742 5.055820 4.099579 36 H 7.296773 8.316044 9.604890 10.031239 9.209532 37 H 8.304546 9.118232 10.487064 11.128984 10.480183 38 H 10.013695 10.597164 11.981341 12.807196 12.337562 39 H 8.131750 8.174316 9.461586 10.592671 10.567079 40 H 5.898169 6.137406 7.480423 8.486094 8.320246 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752849 3.993146 4.928742 4.988033 4.059310 45 H 3.461362 4.469100 5.690035 6.121690 5.431065 46 H 3.332404 3.678421 4.770594 5.476008 5.248164 47 H 4.010133 4.742980 5.666654 5.989814 5.425338 48 H 2.668731 3.205902 3.956617 4.270785 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399099 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434742 5.026448 4.940829 0.000000 35 H 2.823935 7.125603 4.717480 3.490634 0.000000 36 H 7.846054 8.836571 8.537556 5.235119 5.212419 37 H 9.101534 8.416518 9.218530 5.621948 6.806312 38 H 10.990888 9.139096 10.837222 6.998904 8.928229 39 H 9.422377 7.415811 9.464031 4.995842 8.072155 40 H 7.124671 6.526442 7.564087 2.752209 5.623872 41 H 3.367027 5.154261 4.128013 3.169628 4.522688 42 H 3.386795 7.794803 4.662483 6.930411 6.063094 43 H 2.135611 7.882579 3.961372 6.556478 4.572285 44 H 2.821880 5.161066 2.695764 3.633809 2.562405 45 H 4.113935 4.605669 3.796516 2.540016 3.070417 46 H 4.258876 7.390187 6.180709 2.647523 3.061409 47 H 4.432543 8.586684 6.758143 3.888598 2.512408 48 H 3.076593 7.833206 5.640921 3.742587 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747525 4.298136 4.956574 2.472076 0.000000 41 H 8.219124 8.789842 10.064651 7.332334 5.455056 42 H 11.095163 12.212053 13.878553 11.571083 9.507503 43 H 9.719621 11.124162 13.085641 11.528979 9.238527 44 H 5.985562 7.000091 8.945261 8.242361 6.075997 45 H 4.836502 5.447469 7.241169 6.598965 4.561485 46 H 5.816596 6.899035 8.475625 6.380646 4.040580 47 H 5.393021 7.007438 8.908429 7.556029 5.157834 48 H 6.714294 8.125814 9.936713 8.085648 5.700137 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475969 5.984992 4.539090 0.000000 45 H 4.538457 7.176859 6.087662 1.771928 0.000000 46 H 3.518057 6.435860 6.082575 4.762060 4.411479 47 H 4.911877 6.909239 6.005733 4.906636 4.853127 48 H 3.563950 5.171995 4.573549 4.424022 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729715 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719154902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294590674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000029 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3140 1520. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001878 0.000001172 2 9 0.000000584 0.000001760 0.000001235 3 9 -0.000001369 -0.000000648 -0.000000870 4 8 -0.000000224 -0.000000752 0.000000247 5 7 0.000001583 -0.000000004 -0.000000005 6 7 0.000002060 -0.000001419 -0.000000376 7 7 0.000002139 -0.000001147 -0.000000250 8 7 -0.000000592 0.000000554 0.000000205 9 7 -0.000000170 -0.000002993 -0.000002059 10 6 0.000001959 -0.000001865 -0.000000607 11 6 0.000001720 -0.000000997 -0.000000068 12 6 0.000000721 0.000000031 0.000000433 13 6 -0.000000331 0.000000941 0.000000064 14 6 -0.000000566 0.000001343 0.000000784 15 6 -0.000001766 0.000001613 0.000000568 16 6 -0.000000002 0.000000998 0.000000735 17 6 0.000000018 0.000001199 0.000000837 18 6 0.000000077 0.000000526 0.000000122 19 6 0.000000139 -0.000002691 -0.000001393 20 6 -0.000000113 -0.000000278 -0.000000079 21 6 0.000000422 -0.000000352 -0.000000093 22 6 0.000000443 -0.000000989 -0.000000526 23 6 -0.000000186 -0.000001651 -0.000001184 24 6 -0.000000640 -0.000001710 -0.000001355 25 6 -0.000000390 -0.000001098 -0.000000843 26 6 -0.000000407 0.000000609 0.000000283 27 6 -0.000000663 -0.000000127 -0.000000473 28 6 -0.000001442 0.000000061 0.000000209 29 6 -0.000000796 0.000000800 0.000000046 30 6 -0.000000176 0.000001342 0.000000755 31 6 -0.000000324 0.000001265 0.000000891 32 1 0.000002334 -0.000002398 -0.000001069 33 1 0.000001799 0.000000036 0.000000340 34 1 -0.000000339 -0.000000251 -0.000000517 35 1 -0.000000350 0.000001783 0.000001076 36 1 0.000000525 0.000001471 0.000001071 37 1 0.000000995 0.000000167 0.000000342 38 1 0.000000903 -0.000001055 -0.000000448 39 1 -0.000000985 -0.000002289 -0.000001668 40 1 -0.000001005 -0.000000998 -0.000000781 41 1 -0.000001147 -0.000000566 -0.000000691 42 1 -0.000001051 0.000000804 0.000000325 43 1 -0.000000106 0.000001927 0.000001191 44 1 0.000001373 0.000000833 0.000000795 45 1 0.000001283 0.000000303 0.000000402 46 1 -0.000002001 0.000000719 0.000000038 47 1 -0.000002025 0.000001892 0.000000729 48 1 -0.000001922 0.000001420 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000526 RMS 0.000000097 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= 1.14D-10 DEPred=-1.86D-11 R=-6.13D+00 Trust test=-6.13D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00286 0.00296 0.00425 0.00536 0.00853 Eigenvalues --- 0.00995 0.01201 0.01427 0.01621 0.01806 Eigenvalues --- 0.01915 0.02037 0.02101 0.02121 0.02152 Eigenvalues --- 0.02161 0.02172 0.02202 0.02208 0.02211 Eigenvalues --- 0.02218 0.02239 0.02242 0.02249 0.02259 Eigenvalues --- 0.02274 0.02294 0.02307 0.02465 0.02489 Eigenvalues --- 0.02774 0.02821 0.03392 0.03820 0.04356 Eigenvalues --- 0.04776 0.05136 0.05391 0.05549 0.05648 Eigenvalues --- 0.05811 0.06027 0.06481 0.06862 0.07095 Eigenvalues --- 0.08304 0.08422 0.09453 0.10035 0.12644 Eigenvalues --- 0.15101 0.15409 0.15874 0.15933 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16020 0.16040 0.16349 0.17047 0.18167 Eigenvalues --- 0.19408 0.19461 0.21494 0.21996 0.22287 Eigenvalues --- 0.22935 0.22953 0.23415 0.23725 0.24106 Eigenvalues --- 0.24674 0.24742 0.24833 0.24994 0.25058 Eigenvalues --- 0.25149 0.25491 0.25873 0.26481 0.27077 Eigenvalues --- 0.27466 0.28941 0.29593 0.30265 0.30899 Eigenvalues --- 0.32844 0.34270 0.34532 0.34580 0.34641 Eigenvalues --- 0.34690 0.34841 0.34979 0.35233 0.35402 Eigenvalues --- 0.35501 0.35525 0.35569 0.35600 0.35610 Eigenvalues --- 0.35802 0.35896 0.36023 0.36487 0.37515 Eigenvalues --- 0.39291 0.40306 0.41158 0.42152 0.42579 Eigenvalues --- 0.42955 0.43586 0.44752 0.45867 0.46288 Eigenvalues --- 0.46784 0.47032 0.47126 0.47648 0.47823 Eigenvalues --- 0.48194 0.48636 0.49506 0.50796 0.52093 Eigenvalues --- 0.53131 0.53417 0.54266 0.55898 0.59641 Eigenvalues --- 0.63425 0.66659 1.28476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35215 0.32923 0.21713 0.00638 0.09510 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.024396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927867 6.677463 2 9 0 -2.006625 10.812446 2.835603 3 9 0 2.412519 9.468891 0.000290 4 8 0 1.072999 8.393389 4.471689 5 7 0 1.117130 11.170065 5.084218 6 7 0 2.152207 10.906945 5.913841 7 7 0 2.698786 12.551893 4.461736 8 7 0 -0.511448 7.358161 6.486302 9 7 0 3.789841 4.281535 11.978332 10 6 0 3.071487 11.760127 5.502059 11 6 0 1.463142 12.146072 4.227234 12 6 0 -0.104853 10.396218 5.145468 13 6 0 -0.064421 9.169046 4.193661 14 6 0 -1.365212 8.319586 4.372330 15 6 0 -1.373910 7.104405 3.433676 16 6 0 -1.499462 7.859420 5.800517 17 6 0 -2.209279 7.235705 8.040677 18 6 0 -0.890992 7.007045 7.765403 19 6 0 2.997825 4.743902 11.268248 20 6 0 0.109622 6.428797 8.681405 21 6 0 -0.108399 6.398287 10.064249 22 6 0 0.832828 5.843374 10.916338 23 6 0 2.017454 5.315862 10.389510 24 6 0 2.251167 5.348564 9.010402 25 6 0 1.300471 5.902307 8.167273 26 6 0 0.062714 9.652298 2.751565 27 6 0 1.188258 9.325197 1.997442 28 6 0 1.313662 9.799303 0.701849 29 6 0 0.353474 10.599919 0.105928 30 6 0 -0.775086 10.932393 0.846880 31 6 0 -0.898890 10.457695 2.141353 32 1 0 4.042818 11.817574 5.972630 33 1 0 0.793094 12.525588 3.469322 34 1 0 0.904158 7.946036 5.320587 35 1 0 -2.219740 8.957259 4.136009 36 1 0 -2.757805 7.022123 8.945899 37 1 0 -1.011528 6.825441 10.485921 38 1 0 0.658263 5.825232 11.985894 39 1 0 3.169811 4.939977 8.605227 40 1 0 1.475228 5.923918 7.098108 41 1 0 1.961454 8.705071 2.430508 42 1 0 0.486045 10.953355 -0.909329 43 1 0 -1.558317 11.555700 0.432443 44 1 0 -0.946324 11.045106 4.901007 45 1 0 -0.210011 10.061567 6.177809 46 1 0 -0.494860 6.482309 3.614818 47 1 0 -2.270625 6.503210 3.600057 48 1 0 -1.365133 7.426827 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904429 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244137 4.790034 0.000000 5 N 5.471984 3.865489 5.515284 2.843777 0.000000 6 N 5.994176 5.174975 6.091458 3.092323 1.352365 7 N 7.660702 5.273602 5.430594 4.465024 2.190564 8 N 2.553176 5.243591 7.421126 2.764206 4.375924 9 N 9.348824 12.642837 13.125516 8.979881 10.105644 10 C 7.269427 5.813373 5.996121 4.048523 2.083813 11 C 6.607056 3.969192 5.092708 3.780820 1.344150 12 C 4.096410 3.020837 5.802582 2.419223 1.447699 13 C 4.035565 2.883963 4.879498 1.404516 2.488620 14 C 2.848938 2.997882 5.891255 2.441350 3.846301 15 C 3.717710 3.808883 5.631694 2.954033 5.045707 16 C 1.733226 4.215246 7.178902 2.944225 4.280187 17 C 1.717993 6.318777 9.539180 4.985103 5.940103 18 C 2.539595 6.326820 8.790385 4.077716 5.343411 19 C 8.191563 11.531749 12.232537 7.950907 9.114538 20 C 3.986055 7.607121 9.481944 4.744410 6.036095 21 C 4.704283 8.679942 10.819747 6.054161 7.005176 22 C 6.078599 9.902144 11.610336 6.934967 7.903675 23 C 6.760584 10.171881 11.195518 6.736749 7.951629 24 C 6.292507 9.279599 9.908848 5.590972 7.112724 25 C 4.975485 7.966998 8.980912 4.462575 6.106400 26 C 5.265274 2.373851 3.622808 2.358888 2.976018 27 C 6.429401 3.622389 2.346930 2.646402 3.596774 28 C 7.599783 4.074760 1.344933 4.030658 4.595952 29 C 7.843670 3.614742 2.351606 4.944326 5.068689 30 C 6.923985 2.342241 3.608237 4.795956 4.646720 31 C 5.600107 1.354588 4.065380 3.685128 3.637617 32 H 8.070187 6.888177 6.621407 4.774693 3.125411 33 H 6.764980 3.342885 4.898992 4.261239 2.133151 34 H 4.126560 4.781643 5.735835 0.974299 3.239689 35 H 2.848932 2.275565 6.230872 3.357493 4.114646 36 H 2.453863 7.229561 10.618044 6.047643 6.865357 37 H 4.432328 8.684112 11.342856 6.555509 7.251575 38 H 6.777278 10.756476 12.649442 7.951775 8.741335 39 H 7.114967 9.724708 9.753435 5.780036 7.444796 40 H 4.914968 7.361383 7.989016 3.627417 5.630812 41 H 6.571628 4.511185 2.587052 2.247870 3.719040 42 H 8.877840 4.500863 2.596602 5.987762 6.030575 43 H 7.363388 2.555110 4.506558 5.765374 5.380125 44 H 4.130550 2.333294 6.146813 3.360592 2.075336 45 H 3.542146 3.868073 6.737260 2.709203 2.045974 46 H 4.208281 4.652171 5.517004 2.616225 5.170368 47 H 3.467241 4.384473 6.609495 3.938571 5.954759 48 H 4.613251 3.474536 4.914459 3.348389 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473996 6.432677 0.000000 9 N 9.129948 11.228911 7.624245 0.000000 10 C 1.320060 1.359439 5.760508 9.919046 0.000000 11 C 2.203382 1.321551 5.650353 11.284680 2.088278 12 C 2.438352 3.602058 3.345586 9.962230 3.475132 13 C 3.300417 4.376167 2.955561 9.967156 4.273116 14 C 4.630650 5.868262 2.474293 10.036518 5.726945 15 C 5.748394 6.878873 3.182257 10.375165 6.761324 16 C 4.757619 6.437152 1.302971 8.885009 6.016491 17 C 6.084735 8.072161 2.305148 7.760264 7.402801 18 C 5.281910 7.385532 1.379651 6.862024 6.589063 19 C 8.207791 10.362565 6.482002 1.159868 9.081947 20 C 5.646714 7.874115 2.463316 5.387436 6.877787 21 C 6.531786 8.782672 3.726327 4.831213 7.724932 22 C 7.239164 9.494626 4.871024 3.508717 8.326702 23 C 7.163099 9.378853 5.079504 2.595292 8.156391 24 C 6.363497 8.531043 4.247541 3.509227 7.354559 25 C 5.554261 7.739722 2.868488 4.831980 6.674872 26 C 3.992507 4.275654 4.420519 11.307953 4.589213 27 C 4.332356 4.331975 5.187301 11.481503 4.664523 28 C 5.393968 4.861282 6.538356 12.795948 5.475106 29 C 6.087821 5.318247 7.208763 13.881087 6.152390 30 C 5.851819 5.268563 6.681895 13.747061 6.095240 31 C 4.872646 4.765828 5.351243 12.525785 5.362328 32 H 2.099312 2.151382 6.394651 9.639728 1.080842 33 H 3.231543 2.148777 6.124239 12.220809 3.147861 34 H 3.267500 5.017194 1.925728 8.129041 4.390618 35 H 5.106456 6.100771 3.316512 10.930667 6.141600 36 H 6.956540 8.969976 3.347934 7.718688 8.263738 37 H 6.897232 9.102170 4.065812 5.634881 8.115480 38 H 8.057637 10.296828 5.827831 3.491395 9.115193 39 H 6.624484 8.679381 4.887650 3.492251 7.493581 40 H 5.166368 7.237238 2.525518 5.645480 6.257535 41 H 4.125318 4.412209 4.937497 10.680431 4.472132 42 H 7.023809 6.024938 8.283463 14.883549 6.959977 43 H 6.650910 5.945631 7.440731 14.656870 6.868616 44 H 3.262792 3.968652 4.036810 10.875002 4.124963 45 H 2.522779 4.196157 2.737597 9.113378 3.756324 46 H 5.645341 6.910608 3.002135 9.651447 6.643483 47 H 6.656420 7.875539 3.486554 10.576416 7.732460 48 H 6.074505 6.861005 4.184770 11.331402 6.938684 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346231 1.553551 0.000000 14 C 4.760529 2.549244 1.563829 0.000000 15 C 5.839265 3.921322 2.560290 1.535517 0.000000 16 C 5.443127 2.968058 2.521200 1.506484 2.487519 17 C 7.220854 4.774901 4.810172 3.917143 4.683966 18 C 6.668598 4.355293 4.256150 3.668868 4.359650 19 C 10.330694 8.891778 8.888702 8.909280 9.277098 20 C 7.372848 5.318767 5.261093 4.931363 5.495086 21 C 8.341315 6.338603 6.491753 6.137501 6.787092 22 C 9.212243 7.410167 7.553776 7.333965 7.902539 23 C 9.215893 7.603564 7.587475 7.528030 7.942535 24 C 8.349001 6.779924 6.569553 6.589149 6.879247 25 C 7.384780 5.594773 5.322040 5.229789 5.568150 26 C 3.218340 2.512422 1.526216 2.538104 3.003485 27 C 3.606227 3.567812 2.533172 3.629264 3.682308 28 C 4.237689 4.702578 3.806453 4.778950 4.684912 29 C 4.539506 5.064436 4.351045 5.133809 5.126050 30 C 4.231959 4.383440 3.849075 4.427619 4.658712 31 C 3.575012 3.107889 2.562991 3.125096 3.624955 32 H 3.131939 4.461796 5.200850 6.636540 7.615851 33 H 1.080476 2.854819 3.539262 4.812916 5.838357 34 H 4.375864 2.655590 1.924541 2.487724 3.075446 35 H 4.872420 2.749974 2.166467 1.092105 2.154476 36 H 8.144757 5.732883 5.869188 4.953813 5.683884 37 H 8.579294 6.487908 6.781006 6.303456 7.067057 38 H 10.039804 8.262427 8.510127 8.263329 8.882930 39 H 8.602752 7.243198 6.914274 7.064390 7.216307 40 H 6.852538 5.129418 4.619219 4.608382 4.789488 41 H 3.913698 3.807967 2.725463 3.871173 3.833163 42 H 5.362981 6.109020 5.433900 6.185452 6.093894 43 H 4.886532 5.066513 4.698362 5.102199 5.371726 44 H 2.733427 1.090362 2.190363 2.807743 4.226702 45 H 3.308980 1.090311 2.180513 2.762018 4.198778 46 H 6.023873 4.220625 2.781886 2.169544 1.092036 47 H 6.795312 4.715334 3.510895 2.171498 1.092344 48 H 5.800470 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034768 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538500 4.939357 3.764804 2.453768 2.421024 25 C 4.155893 3.756637 2.486856 3.720075 1.399873 26 C 3.866641 6.243122 5.748521 10.258709 6.749531 27 C 4.882184 7.240850 6.554883 10.498124 7.363962 28 C 6.137852 8.534726 7.908920 11.833945 8.745475 29 C 6.585746 8.991434 8.551316 12.879554 9.539210 30 C 5.874215 8.214202 7.955360 12.693982 9.079916 31 C 4.527825 6.848384 6.598257 11.451289 7.747348 32 H 6.812743 8.022410 7.120233 8.897888 7.200445 33 H 5.697667 7.608836 7.193524 11.235600 8.050081 34 H 2.452595 4.194872 3.175122 7.071900 3.772056 35 H 2.120056 4.267351 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940091 37 H 4.822883 2.753570 2.729235 4.584729 2.161153 38 H 6.859489 5.077103 4.648593 2.675414 3.403666 39 H 6.179939 5.875686 4.633378 2.675762 3.403989 40 H 3.778715 4.023035 2.686530 4.593561 2.150956 41 H 4.904083 7.143392 6.283379 9.740152 6.905391 42 H 7.650928 10.059239 9.629152 13.898191 10.611102 43 H 6.517835 8.773331 8.654935 13.585790 9.854569 44 H 3.356140 5.095499 4.951138 9.787912 6.059434 45 H 2.579629 3.931011 3.509174 8.029965 4.423480 46 H 2.771812 4.805732 4.202336 8.590454 5.102800 47 H 2.697411 4.501046 4.416712 9.468520 5.611704 48 H 3.440360 5.716471 5.412470 10.249627 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005824 9.042372 8.997994 7.904714 6.702564 27 C 8.678796 9.581029 9.337512 8.131727 7.056598 28 C 10.061993 10.964322 10.698007 9.472067 8.421360 29 C 10.818281 11.820299 11.680846 10.510358 9.378147 30 C 10.293808 11.396380 11.419522 10.343135 9.121286 31 C 8.937335 10.064351 10.147690 9.121947 7.867684 32 H 7.958808 8.392577 8.116847 7.367915 6.879485 33 H 9.047076 10.005579 10.068179 9.183639 8.136095 34 H 5.091477 5.978186 5.818181 4.709144 3.526686 35 H 6.793389 8.061471 8.385694 7.534680 6.162443 36 H 2.942658 4.262010 5.272423 5.281550 4.281338 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238905 9.026207 8.650757 7.392232 6.418946 42 H 11.896278 12.887147 12.719682 11.529545 10.419265 43 H 11.021473 12.176219 12.282708 11.252649 9.998056 44 H 6.996722 8.149086 8.469468 7.717621 6.493455 45 H 5.341757 6.429178 6.724712 6.024399 4.851698 46 H 6.461546 7.448704 7.319069 6.159414 4.927927 47 H 6.817039 7.974633 8.117518 7.145044 5.828660 48 H 7.844089 8.946226 8.938037 7.824648 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559218 5.492046 6.269197 7.036485 7.090067 33 H 3.050316 3.544727 3.919506 3.900498 3.445963 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758507 4.040210 4.998742 5.055820 4.099579 36 H 7.296775 8.316046 9.604892 10.031240 9.209533 37 H 8.304540 9.118229 10.487060 11.128979 10.480175 38 H 10.013688 10.597161 11.981338 12.807191 12.337553 39 H 8.131751 8.174321 9.461592 10.592676 10.567081 40 H 5.898174 6.137413 7.480431 8.486100 8.320251 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752847 3.993146 4.928741 4.988030 4.059307 45 H 3.461362 4.469101 5.690035 6.121689 5.431064 46 H 3.332405 3.678424 4.770596 5.476011 5.248166 47 H 4.010133 4.742980 5.666653 5.989813 5.425337 48 H 2.668730 3.205901 3.956616 4.270785 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399095 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026445 4.940831 0.000000 35 H 2.823935 7.125603 4.717480 3.490635 0.000000 36 H 7.846055 8.836581 8.537559 5.235120 5.212419 37 H 9.101526 8.416508 9.218514 5.621945 6.806307 38 H 10.990879 9.139077 10.837203 6.998900 8.928225 39 H 9.422378 7.415797 9.464027 4.995842 8.072157 40 H 7.124675 6.526439 7.564090 2.752211 5.623876 41 H 3.367027 5.154258 4.128020 3.169632 4.522689 42 H 3.386795 7.794797 4.662486 6.930413 6.063094 43 H 2.135611 7.882573 3.961370 6.556478 4.572284 44 H 2.821877 5.161067 2.695760 3.633808 2.562404 45 H 4.113933 4.605671 3.796514 2.540014 3.070417 46 H 4.258877 7.390186 6.180713 2.647527 3.061409 47 H 4.432542 8.586683 6.758144 3.888601 2.512407 48 H 3.076593 7.833203 5.640924 3.742589 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726906 2.457344 0.000000 39 H 6.291901 4.957375 4.303540 0.000000 40 H 4.747521 4.298136 4.956574 2.472076 0.000000 41 H 8.219127 8.789842 10.064651 7.332340 5.455064 42 H 11.095164 12.212048 13.878548 11.571088 9.507511 43 H 9.719621 11.124152 13.085631 11.528980 9.238531 44 H 5.985567 7.000078 8.945245 8.242354 6.075996 45 H 4.836507 5.447456 7.241153 6.598957 4.561483 46 H 5.816593 6.899039 8.475634 6.380657 4.040589 47 H 5.393019 7.007445 8.908440 7.556042 5.157844 48 H 6.714293 8.125817 9.936718 8.085657 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475969 5.984989 4.539087 0.000000 45 H 4.538459 7.176859 6.087659 1.771928 0.000000 46 H 3.518059 6.435862 6.082577 4.762060 4.411480 47 H 4.911877 6.909239 6.005732 4.906634 4.853128 48 H 3.563948 5.171996 4.573551 4.424021 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721142021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296577817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000018 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1360 716. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001991 0.000001266 2 9 0.000000445 0.000001839 0.000001230 3 9 -0.000001544 -0.000000575 -0.000000728 4 8 -0.000000411 -0.000000430 -0.000000208 5 7 0.000001663 -0.000000500 -0.000000094 6 7 0.000001653 -0.000001067 -0.000000221 7 7 0.000002259 -0.000001498 -0.000000558 8 7 -0.000000418 0.000000327 0.000000200 9 7 -0.000000085 -0.000003143 -0.000001970 10 6 0.000001997 -0.000001709 -0.000000550 11 6 0.000001733 -0.000000559 0.000000126 12 6 0.000000987 0.000000273 0.000000437 13 6 -0.000000139 0.000000590 0.000000240 14 6 -0.000000596 0.000001198 0.000000648 15 6 -0.000001750 0.000001452 0.000000506 16 6 -0.000000186 0.000001087 0.000000701 17 6 0.000000150 0.000001313 0.000000924 18 6 0.000000016 0.000000499 0.000000114 19 6 -0.000000157 -0.000002418 -0.000001665 20 6 -0.000000071 -0.000000288 -0.000000195 21 6 0.000000468 -0.000000361 -0.000000058 22 6 0.000000472 -0.000001116 -0.000000577 23 6 -0.000000019 -0.000001792 -0.000001108 24 6 -0.000000604 -0.000001675 -0.000001167 25 6 -0.000000479 -0.000000995 -0.000000786 26 6 -0.000000320 0.000000560 0.000000261 27 6 -0.000000838 -0.000000059 -0.000000261 28 6 -0.000001149 0.000000027 -0.000000133 29 6 -0.000000836 0.000000751 0.000000210 30 6 -0.000000304 0.000001322 0.000000789 31 6 -0.000000175 0.000001229 0.000000767 32 1 0.000002303 -0.000002401 -0.000001024 33 1 0.000001797 -0.000000036 0.000000319 34 1 -0.000000424 -0.000000304 -0.000000362 35 1 -0.000000278 0.000001768 0.000001092 36 1 0.000000465 0.000001484 0.000001062 37 1 0.000000928 0.000000132 0.000000315 38 1 0.000000867 -0.000001136 -0.000000502 39 1 -0.000001005 -0.000002220 -0.000001650 40 1 -0.000000982 -0.000000925 -0.000000807 41 1 -0.000001103 -0.000000586 -0.000000626 42 1 -0.000001021 0.000000782 0.000000283 43 1 -0.000000104 0.000001891 0.000001176 44 1 0.000001382 0.000000856 0.000000864 45 1 0.000001282 0.000000271 0.000000409 46 1 -0.000002013 0.000000765 0.000000049 47 1 -0.000002020 0.000001910 0.000000754 48 1 -0.000001924 0.000001476 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000324 RMS 0.000000080 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.82D-11 DEPred=-1.02D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00028 0.00328 0.00392 0.00598 0.00823 Eigenvalues --- 0.01046 0.01249 0.01530 0.01610 0.01808 Eigenvalues --- 0.01930 0.02010 0.02083 0.02103 0.02145 Eigenvalues --- 0.02167 0.02171 0.02201 0.02211 0.02213 Eigenvalues --- 0.02221 0.02231 0.02242 0.02245 0.02253 Eigenvalues --- 0.02268 0.02279 0.02296 0.02486 0.02498 Eigenvalues --- 0.02885 0.03339 0.03482 0.04274 0.04607 Eigenvalues --- 0.04693 0.04999 0.05490 0.05559 0.05659 Eigenvalues --- 0.05965 0.06331 0.06636 0.07205 0.08031 Eigenvalues --- 0.08383 0.08540 0.09147 0.09681 0.13017 Eigenvalues --- 0.14733 0.15469 0.15907 0.15973 0.15995 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16027 0.16069 0.16620 0.18207 0.18390 Eigenvalues --- 0.19143 0.19796 0.21707 0.21942 0.22326 Eigenvalues --- 0.22958 0.23026 0.23455 0.23850 0.24062 Eigenvalues --- 0.24453 0.24693 0.24874 0.24989 0.25060 Eigenvalues --- 0.25342 0.25622 0.25920 0.26733 0.27077 Eigenvalues --- 0.27702 0.29121 0.29462 0.30070 0.30369 Eigenvalues --- 0.31565 0.32753 0.34221 0.34572 0.34622 Eigenvalues --- 0.34635 0.34796 0.34997 0.35093 0.35394 Eigenvalues --- 0.35497 0.35521 0.35554 0.35578 0.35628 Eigenvalues --- 0.35660 0.35906 0.35926 0.36110 0.36568 Eigenvalues --- 0.38664 0.40460 0.40875 0.42118 0.42623 Eigenvalues --- 0.43148 0.43671 0.45419 0.45883 0.46643 Eigenvalues --- 0.46758 0.46974 0.47131 0.47323 0.47758 Eigenvalues --- 0.48080 0.48327 0.49970 0.51739 0.52525 Eigenvalues --- 0.53152 0.53879 0.54578 0.56807 0.59698 Eigenvalues --- 0.64487 0.66770 1.28288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.39935128D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60447 0.48217 -0.09946 0.18462 -0.17179 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.210415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927873 6.677463 2 9 0 -2.006627 10.812447 2.835604 3 9 0 2.412513 9.468890 0.000285 4 8 0 1.072996 8.393389 4.471686 5 7 0 1.117132 11.170059 5.084222 6 7 0 2.152197 10.906945 5.913862 7 7 0 2.698801 12.551876 4.461747 8 7 0 -0.511450 7.358159 6.486299 9 7 0 3.789849 4.281550 11.978332 10 6 0 3.071485 11.760119 5.502084 11 6 0 1.463161 12.146053 4.227229 12 6 0 -0.104856 10.396217 5.145465 13 6 0 -0.064424 9.169045 4.193658 14 6 0 -1.365215 8.319586 4.372328 15 6 0 -1.373913 7.104404 3.433675 16 6 0 -1.499464 7.859421 5.800516 17 6 0 -2.209279 7.235709 8.040676 18 6 0 -0.890993 7.007045 7.765401 19 6 0 2.997831 4.743914 11.268247 20 6 0 0.109623 6.428798 8.681403 21 6 0 -0.108400 6.398281 10.064246 22 6 0 0.832828 5.843372 10.916335 23 6 0 2.017458 5.315869 10.389508 24 6 0 2.251173 5.348575 9.010401 25 6 0 1.300475 5.902315 8.167272 26 6 0 0.062710 9.652297 2.751563 27 6 0 1.188253 9.325195 1.997439 28 6 0 1.313657 9.799304 0.701847 29 6 0 0.353471 10.599923 0.105927 30 6 0 -0.775088 10.932397 0.846881 31 6 0 -0.898892 10.457698 2.141354 32 1 0 4.042809 11.817571 5.972668 33 1 0 0.793125 12.525560 3.469301 34 1 0 0.904154 7.946032 5.320582 35 1 0 -2.219743 8.957258 4.136006 36 1 0 -2.757805 7.022131 8.945899 37 1 0 -1.011533 6.825429 10.485918 38 1 0 0.658261 5.825226 11.985891 39 1 0 3.169820 4.939996 8.605226 40 1 0 1.475234 5.923930 7.098107 41 1 0 1.961449 8.705067 2.430502 42 1 0 0.486040 10.953361 -0.909329 43 1 0 -1.558318 11.555707 0.432445 44 1 0 -0.946322 11.045109 4.901002 45 1 0 -0.210016 10.061566 6.177806 46 1 0 -0.494866 6.482305 3.614819 47 1 0 -2.270630 6.503211 3.600054 48 1 0 -1.365134 7.426824 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904425 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649049 4.244136 4.790035 0.000000 5 N 5.471978 3.865493 5.515287 2.843773 0.000000 6 N 5.994161 5.174980 6.091482 3.092331 1.352365 7 N 7.660695 5.273614 5.430598 4.465015 2.190564 8 N 2.553176 5.243590 7.421126 2.764206 4.375920 9 N 9.348826 12.642833 13.125515 8.979879 10.105628 10 C 7.269414 5.813383 5.996145 4.048525 2.083813 11 C 6.607054 3.969201 5.092693 3.780804 1.344149 12 C 4.096405 3.020835 5.802582 2.419222 1.447700 13 C 4.035562 2.883962 4.879497 1.404516 2.488620 14 C 2.848937 2.997881 5.891255 2.441350 3.846301 15 C 3.717711 3.808885 5.631695 2.954034 5.045707 16 C 1.733226 4.215244 7.178901 2.944225 4.280183 17 C 1.717993 6.318773 9.539179 4.985101 5.940096 18 C 2.539595 6.326818 8.790384 4.077715 5.343405 19 C 8.191565 11.531746 12.232537 7.950905 9.114523 20 C 3.986056 7.607119 9.481944 4.744409 6.036087 21 C 4.704283 8.679943 10.819748 6.054162 7.005172 22 C 6.078599 9.902143 11.610337 6.934967 7.903668 23 C 6.760586 10.171878 11.195517 6.736747 7.951616 24 C 6.292509 9.279595 9.908845 5.590968 7.112707 25 C 4.975487 7.966995 8.980910 4.462572 6.106385 26 C 5.265271 2.373851 3.622808 2.358888 2.976021 27 C 6.429399 3.622389 2.346930 2.646403 3.596778 28 C 7.599781 4.074760 1.344933 4.030658 4.595955 29 C 7.843668 3.614742 2.351606 4.944326 5.068693 30 C 6.923983 2.342241 3.608238 4.795956 4.646723 31 C 5.600104 1.354588 4.065380 3.685128 3.637621 32 H 8.070172 6.888187 6.621444 4.774700 3.125411 33 H 6.764984 3.342894 4.898951 4.261214 2.133151 34 H 4.126558 4.781642 5.735834 0.974299 3.239687 35 H 2.848931 2.275564 6.230871 3.357493 4.114648 36 H 2.453863 7.229556 10.618042 6.047641 6.865347 37 H 4.432327 8.684114 11.342860 6.555513 7.251576 38 H 6.777278 10.756476 12.649444 7.951776 8.741330 39 H 7.114969 9.724702 9.753431 5.780030 7.444776 40 H 4.914971 7.361379 7.989012 3.627411 5.630794 41 H 6.571626 4.511185 2.587052 2.247871 3.719043 42 H 8.877838 4.500863 2.596603 5.987762 6.030579 43 H 7.363386 2.555110 4.506558 5.765374 5.380129 44 H 4.130551 2.333291 6.146809 3.360592 2.075337 45 H 3.542137 3.868068 6.737261 2.709203 2.045973 46 H 4.208280 4.652175 5.517010 2.616229 5.170369 47 H 3.467244 4.384472 6.609494 3.938572 5.954759 48 H 4.613253 3.474540 4.914457 3.348388 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473989 6.432668 0.000000 9 N 9.129927 11.228879 7.624245 0.000000 10 C 1.320060 1.359439 5.760499 9.919014 0.000000 11 C 2.203381 1.321551 5.650346 11.284657 2.088278 12 C 2.438353 3.602059 3.345586 9.962226 3.475133 13 C 3.300425 4.376166 2.955561 9.967155 4.273121 14 C 4.630652 5.868262 2.474293 10.036518 5.726947 15 C 5.748400 6.878873 3.182255 10.375167 6.761329 16 C 4.757612 6.437147 1.302971 8.885010 6.016484 17 C 6.084717 8.072150 2.305147 7.760265 7.402783 18 C 5.281896 7.385520 1.379651 6.862025 6.589048 19 C 8.207770 10.362535 6.482003 1.159868 9.081916 20 C 5.646698 7.874099 2.463316 5.387437 6.877768 21 C 6.531772 8.782660 3.726328 4.831213 7.724915 22 C 7.239147 9.494609 4.871025 3.508717 8.326680 23 C 7.163079 9.378827 5.079505 2.595293 8.156363 24 C 6.363476 8.531012 4.247541 3.509227 7.354529 25 C 5.554243 7.739696 2.868488 4.831981 6.674847 26 C 3.992522 4.275659 4.420518 11.307951 4.589227 27 C 4.332377 4.331979 5.187300 11.481502 4.664542 28 C 5.393990 4.861288 6.538356 12.795947 5.475128 29 C 6.087839 5.318257 7.208763 13.881085 6.152411 30 C 5.851832 5.268574 6.681894 13.747058 6.095257 31 C 4.872657 4.765837 5.351243 12.525783 5.362341 32 H 2.099312 2.151382 6.394642 9.639689 1.080843 33 H 3.231543 2.148777 6.124232 12.220788 3.147861 34 H 3.267506 5.017185 1.925728 8.129040 4.390617 35 H 5.106457 6.100775 3.316513 10.930668 6.141603 36 H 6.956518 8.969964 3.347934 7.718691 8.263717 37 H 6.897221 9.102166 4.065813 5.634881 8.115467 38 H 8.057621 10.296814 5.827832 3.491394 9.115172 39 H 6.624461 8.679343 4.887649 3.492252 7.493547 40 H 5.166349 7.237208 2.525517 5.645480 6.257509 41 H 4.125343 4.412208 4.937497 10.680431 4.472152 42 H 7.023828 6.024949 8.283463 14.883548 6.960000 43 H 6.650921 5.945645 7.440732 14.656867 6.868632 44 H 3.262789 3.968654 4.036815 10.875001 4.124962 45 H 2.522773 4.196156 2.737597 9.113374 3.756319 46 H 5.645350 6.910607 3.002131 9.651448 6.643489 47 H 6.656424 7.875539 3.486554 10.576423 7.732464 48 H 6.074513 6.861007 4.184769 11.331402 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553551 0.000000 14 C 4.760527 2.549243 1.563829 0.000000 15 C 5.839259 3.921322 2.560290 1.535517 0.000000 16 C 5.443123 2.968056 2.521199 1.506484 2.487519 17 C 7.220849 4.774898 4.810170 3.917142 4.683965 18 C 6.668591 4.355291 4.256150 3.668868 4.359649 19 C 10.330673 8.891774 8.888701 8.909281 9.277099 20 C 7.372838 5.318766 5.261093 4.931364 5.495086 21 C 8.341310 6.338605 6.491755 6.137501 6.787091 22 C 9.212234 7.410168 7.553777 7.333966 7.902538 23 C 9.215875 7.603561 7.587474 7.528031 7.942536 24 C 8.348976 6.779918 6.569550 6.589149 6.879248 25 C 7.384759 5.594767 5.322037 5.229789 5.568151 26 C 3.218333 2.512422 1.526216 2.538104 3.003486 27 C 3.606214 3.567813 2.533172 3.629263 3.682307 28 C 4.237677 4.702577 3.806453 4.778950 4.684913 29 C 4.539500 5.064435 4.351044 5.133809 5.126052 30 C 4.231958 4.383438 3.849074 4.427619 4.658715 31 C 3.575012 3.107887 2.562990 3.125097 3.624958 32 H 3.131939 4.461797 5.200858 6.636543 7.615859 33 H 1.080476 2.854820 3.539248 4.812911 5.838344 34 H 4.375852 2.655592 1.924542 2.487722 3.075443 35 H 4.872424 2.749974 2.166467 1.092105 2.154476 36 H 8.144752 5.732878 5.869186 4.953811 5.683884 37 H 8.579297 6.487914 6.781010 6.303457 7.067056 38 H 10.039799 8.262429 8.510129 8.263330 8.882929 39 H 8.602721 7.243190 6.914270 7.064389 7.216309 40 H 6.852511 5.129410 4.619215 4.608382 4.789490 41 H 3.913682 3.807969 2.725464 3.871172 3.833160 42 H 5.362975 6.109018 5.433900 6.185452 6.093897 43 H 4.886536 5.066511 4.698361 5.102201 5.371730 44 H 2.733433 1.090362 2.190364 2.807747 4.226705 45 H 3.308982 1.090311 2.180512 2.762015 4.198776 46 H 6.023865 4.220627 2.781889 2.169545 1.092036 47 H 6.795308 4.715333 3.510895 2.171497 1.092344 48 H 5.800465 4.242358 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734865 6.613641 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411625 3.775457 2.453546 2.420882 23 C 6.316427 5.202702 4.266744 1.435425 2.792145 24 C 5.538501 4.939359 3.764804 2.453769 2.421024 25 C 4.155894 3.756639 2.486857 3.720075 1.399873 26 C 3.866640 6.243120 5.748520 10.258707 6.749530 27 C 4.882183 7.240848 6.554882 10.498123 7.363962 28 C 6.137852 8.534724 7.908919 11.833944 8.745475 29 C 6.585746 8.991432 8.551316 12.879552 9.539210 30 C 5.874215 8.214200 7.955359 12.693979 9.079915 31 C 4.527824 6.848381 6.598256 11.451286 7.747347 32 H 6.812736 8.022388 7.120214 8.897851 7.200422 33 H 5.697664 7.608838 7.193521 11.235582 8.050074 34 H 2.452594 4.194870 3.175121 7.071900 3.772055 35 H 2.120057 4.267351 4.329136 9.790005 5.699095 36 H 3.489687 1.079781 2.208798 6.611423 2.940092 37 H 4.822884 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077103 4.648593 2.675413 3.403667 39 H 6.179940 5.875689 4.633378 2.675763 3.403989 40 H 3.778716 4.023038 2.686531 4.593561 2.150956 41 H 4.904083 7.143391 6.283379 9.740152 6.905391 42 H 7.650928 10.059237 9.629152 13.898189 10.611102 43 H 6.517835 8.773329 8.654935 13.585788 9.854569 44 H 3.356143 5.095502 4.951142 9.787912 6.059437 45 H 2.579625 3.931005 3.509172 8.029962 4.423479 46 H 2.771811 4.805729 4.202333 8.590454 5.102798 47 H 2.697413 4.501048 4.416714 9.468527 5.611706 48 H 3.440360 5.716471 5.412469 10.249627 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005826 9.042373 8.997992 7.904711 6.702562 27 C 8.678797 9.581030 9.337511 8.131725 7.056595 28 C 10.061995 10.964323 10.698005 9.472064 8.421358 29 C 10.818283 11.820299 11.680844 10.510356 9.378145 30 C 10.293809 11.396380 11.419520 10.343132 9.121283 31 C 8.937336 10.064351 10.147687 9.121944 7.867682 32 H 7.958785 8.392549 8.116813 7.367882 6.879458 33 H 9.047077 10.005575 10.068163 9.183616 8.136074 34 H 5.091479 5.978187 5.818180 4.709141 3.526683 35 H 6.793391 8.061472 8.385695 7.534680 6.162444 36 H 2.942657 4.262010 5.272425 5.281553 4.281341 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872730 3.390733 2.142425 1.083569 41 H 8.238908 9.026209 8.650757 7.392229 6.418943 42 H 11.896279 12.887148 12.719681 11.529543 10.419263 43 H 11.021475 12.176219 12.282706 11.252646 9.998054 44 H 6.996729 8.149091 8.469468 7.717618 6.493454 45 H 5.341760 6.429179 6.724709 6.024394 4.851693 46 H 6.461543 7.448701 7.319069 6.159414 4.927927 47 H 6.817040 7.974636 8.117523 7.145051 5.828666 48 H 7.844088 8.946225 8.938037 7.824647 6.542571 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559237 5.492074 6.269229 7.036514 7.090089 33 H 3.050294 3.544692 3.919469 3.900469 3.445947 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758506 4.040209 4.998741 5.055820 4.099579 36 H 7.296772 8.316044 9.604890 10.031238 9.209530 37 H 8.304543 9.118233 10.487064 11.128982 10.480178 38 H 10.013690 10.597163 11.981340 12.807192 12.337554 39 H 8.131746 8.174316 9.461587 10.592671 10.567076 40 H 5.898169 6.137408 7.480426 8.486097 8.320248 41 H 2.146051 1.081635 2.145982 3.402898 3.867491 42 H 3.908209 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752845 3.993143 4.928736 4.988025 4.059300 45 H 3.461362 4.469102 5.690035 6.121688 5.431061 46 H 3.332409 3.678428 4.770602 5.476018 5.248173 47 H 4.010132 4.742978 5.666653 5.989814 5.425338 48 H 2.668730 3.205898 3.956615 4.270788 3.875402 31 32 33 34 35 31 C 0.000000 32 H 6.399112 0.000000 33 H 2.983693 4.162756 0.000000 34 H 4.434741 5.026448 4.940814 0.000000 35 H 2.823934 7.125607 4.717483 3.490635 0.000000 36 H 7.846051 8.836554 8.537562 5.235119 5.212418 37 H 9.101529 8.416489 9.218525 5.621949 6.806309 38 H 10.990880 9.139049 10.837203 6.998902 8.928226 39 H 9.422373 7.415761 9.463995 4.995837 8.072157 40 H 7.124671 6.526413 7.564062 2.752204 5.623875 41 H 3.367027 5.154288 4.127984 3.169632 4.522688 42 H 3.386795 7.794828 4.662458 6.930413 6.063093 43 H 2.135611 7.882593 3.961363 6.556478 4.572285 44 H 2.821872 5.161065 2.695770 3.633811 2.562409 45 H 4.113930 4.605666 3.796519 2.540018 3.070414 46 H 4.258883 7.390197 6.180698 2.647524 3.061410 47 H 4.432543 8.586689 6.758134 3.888600 2.512405 48 H 3.076597 7.833215 5.640909 3.742584 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726906 2.457344 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747525 4.298136 4.956574 2.472075 0.000000 41 H 8.219126 8.789846 10.064654 7.332336 5.455059 42 H 11.095162 12.212051 13.878549 11.571084 9.507508 43 H 9.719619 11.124155 13.085632 11.528976 9.238528 44 H 5.985568 7.000089 8.945251 8.242349 6.075992 45 H 4.836500 5.447462 7.241155 6.598950 4.561475 46 H 5.816590 6.899035 8.475630 6.380659 4.040591 47 H 5.393021 7.007444 8.908442 7.556050 5.157852 48 H 6.714294 8.125816 9.936717 8.085657 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475969 5.984983 4.539080 0.000000 45 H 4.538462 7.176857 6.087656 1.771929 0.000000 46 H 3.518062 6.435870 6.082585 4.762064 4.411479 47 H 4.911875 6.909240 6.005734 4.906637 4.853125 48 H 3.563943 5.171999 4.573557 4.424024 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319003 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725233461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300669130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1282 226. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001822 0.000001499 2 9 0.000000285 0.000002011 0.000001336 3 9 -0.000001633 -0.000000555 -0.000000676 4 8 -0.000000291 -0.000000310 -0.000000636 5 7 0.000001428 -0.000001054 -0.000000178 6 7 0.000001805 -0.000001264 -0.000000195 7 7 0.000002228 -0.000001901 -0.000001000 8 7 -0.000000352 0.000000484 -0.000000032 9 7 0.000000038 -0.000003199 -0.000001876 10 6 0.000001858 -0.000001423 -0.000000510 11 6 0.000001636 0.000000180 0.000000558 12 6 0.000001576 0.000000571 0.000000250 13 6 -0.000000187 0.000000256 0.000000701 14 6 -0.000000461 0.000001397 0.000000362 15 6 -0.000002071 0.000001237 0.000000461 16 6 0.000000088 0.000000845 0.000000806 17 6 0.000000180 0.000001326 0.000001003 18 6 -0.000000174 0.000000481 0.000000334 19 6 -0.000000321 -0.000002330 -0.000001808 20 6 -0.000000245 -0.000000197 -0.000000244 21 6 0.000000461 -0.000000260 -0.000000102 22 6 0.000000272 -0.000001004 -0.000000456 23 6 0.000000130 -0.000001910 -0.000000933 24 6 -0.000000733 -0.000001647 -0.000001514 25 6 -0.000000327 -0.000001041 -0.000000788 26 6 -0.000000047 0.000000627 0.000000142 27 6 -0.000000844 -0.000000044 -0.000000310 28 6 -0.000001139 0.000000035 -0.000000327 29 6 -0.000000894 0.000000781 0.000000392 30 6 -0.000000230 0.000001342 0.000000617 31 6 -0.000000170 0.000001115 0.000000420 32 1 0.000002294 -0.000002524 -0.000001020 33 1 0.000001844 0.000000078 0.000000454 34 1 -0.000000557 -0.000000306 -0.000000088 35 1 -0.000000187 0.000001664 0.000001159 36 1 0.000000459 0.000001404 0.000001084 37 1 0.000000976 0.000000138 0.000000324 38 1 0.000000886 -0.000001103 -0.000000519 39 1 -0.000000987 -0.000002260 -0.000001639 40 1 -0.000000989 -0.000000974 -0.000000825 41 1 -0.000001137 -0.000000596 -0.000000526 42 1 -0.000000952 0.000000751 0.000000296 43 1 -0.000000144 0.000001887 0.000001265 44 1 0.000001303 0.000000745 0.000000981 45 1 0.000001174 0.000000367 0.000000365 46 1 -0.000001899 0.000000826 0.000000092 47 1 -0.000001940 0.000001982 0.000000758 48 1 -0.000001891 0.000001551 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003199 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000442 RMS 0.000000106 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= -1.19D-10 DEPred=-1.21D-11 R= 9.84D+00 Trust test= 9.84D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00089 0.00316 0.00380 0.00534 0.00868 Eigenvalues --- 0.01009 0.01206 0.01376 0.01626 0.01741 Eigenvalues --- 0.01813 0.01990 0.02065 0.02099 0.02135 Eigenvalues --- 0.02152 0.02172 0.02194 0.02208 0.02212 Eigenvalues --- 0.02219 0.02235 0.02242 0.02249 0.02254 Eigenvalues --- 0.02272 0.02279 0.02310 0.02357 0.02490 Eigenvalues --- 0.02502 0.03062 0.03648 0.04199 0.04395 Eigenvalues --- 0.04766 0.05067 0.05367 0.05573 0.05640 Eigenvalues --- 0.05862 0.06402 0.06633 0.06824 0.07225 Eigenvalues --- 0.08192 0.08440 0.08898 0.09646 0.12903 Eigenvalues --- 0.14061 0.15590 0.15904 0.15964 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16014 0.16065 0.16375 0.17292 0.18717 Eigenvalues --- 0.19212 0.19718 0.21331 0.22025 0.22305 Eigenvalues --- 0.22951 0.23078 0.23480 0.23869 0.24059 Eigenvalues --- 0.24693 0.24821 0.24961 0.24998 0.25082 Eigenvalues --- 0.25192 0.25828 0.26037 0.26552 0.27677 Eigenvalues --- 0.28415 0.29152 0.29474 0.30386 0.30723 Eigenvalues --- 0.32801 0.33543 0.34443 0.34576 0.34607 Eigenvalues --- 0.34651 0.34819 0.34958 0.35048 0.35417 Eigenvalues --- 0.35501 0.35562 0.35573 0.35592 0.35627 Eigenvalues --- 0.35802 0.35919 0.36004 0.36440 0.37770 Eigenvalues --- 0.38216 0.40517 0.41791 0.42559 0.43036 Eigenvalues --- 0.43343 0.44324 0.45692 0.45884 0.46520 Eigenvalues --- 0.46805 0.46987 0.47128 0.47530 0.47790 Eigenvalues --- 0.48127 0.48442 0.50394 0.51213 0.52173 Eigenvalues --- 0.53268 0.53463 0.54109 0.56449 0.59680 Eigenvalues --- 0.64011 0.67134 1.28040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.14374861D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24315 0.16938 0.21897 0.20916 0.15934 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.038433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927870 6.677465 2 9 0 -2.006627 10.812444 2.835600 3 9 0 2.412520 9.468890 0.000290 4 8 0 1.072999 8.393392 4.471691 5 7 0 1.117129 11.170067 5.084218 6 7 0 2.152204 10.906950 5.913844 7 7 0 2.698788 12.551893 4.461734 8 7 0 -0.511448 7.358163 6.486303 9 7 0 3.789840 4.281528 11.978329 10 6 0 3.071486 11.760129 5.502062 11 6 0 1.463145 12.146072 4.227231 12 6 0 -0.104855 10.396221 5.145466 13 6 0 -0.064421 9.169048 4.193661 14 6 0 -1.365212 8.319588 4.372332 15 6 0 -1.373909 7.104406 3.433678 16 6 0 -1.499461 7.859422 5.800519 17 6 0 -2.209278 7.235708 8.040679 18 6 0 -0.890992 7.007046 7.765405 19 6 0 2.997824 4.743897 11.268246 20 6 0 0.109623 6.428798 8.681406 21 6 0 -0.108399 6.398283 10.064250 22 6 0 0.832827 5.843369 10.916337 23 6 0 2.017454 5.315859 10.389509 24 6 0 2.251168 5.348564 9.010402 25 6 0 1.300472 5.902309 8.167273 26 6 0 0.062714 9.652298 2.751565 27 6 0 1.188259 9.325197 1.997443 28 6 0 1.313663 9.799302 0.701849 29 6 0 0.353474 10.599916 0.105926 30 6 0 -0.775087 10.932389 0.846878 31 6 0 -0.898891 10.457693 2.141352 32 1 0 4.042815 11.817578 5.972634 33 1 0 0.793099 12.525586 3.469316 34 1 0 0.904158 7.946040 5.320589 35 1 0 -2.219741 8.957259 4.136010 36 1 0 -2.757804 7.022126 8.945902 37 1 0 -1.011529 6.825435 10.485922 38 1 0 0.658261 5.825224 11.985894 39 1 0 3.169812 4.939980 8.605226 40 1 0 1.475230 5.923923 7.098108 41 1 0 1.961456 8.705073 2.430509 42 1 0 0.486044 10.953350 -0.909331 43 1 0 -1.558319 11.555695 0.432439 44 1 0 -0.946324 11.045109 4.901003 45 1 0 -0.210013 10.061572 6.177808 46 1 0 -0.494860 6.482310 3.614821 47 1 0 -2.270624 6.503211 3.600058 48 1 0 -1.365132 7.426826 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904429 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244137 4.790035 0.000000 5 N 5.471984 3.865492 5.515284 2.843776 0.000000 6 N 5.994174 5.174978 6.091461 3.092324 1.352365 7 N 7.660702 5.273607 5.430593 4.465022 2.190564 8 N 2.553176 5.243591 7.421127 2.764206 4.375926 9 N 9.348824 12.642839 13.125515 8.979882 10.105649 10 C 7.269425 5.813377 5.996124 4.048523 2.083813 11 C 6.607056 3.969196 5.092705 3.780818 1.344149 12 C 4.096410 3.020837 5.802582 2.419222 1.447700 13 C 4.035565 2.883963 4.879498 1.404517 2.488620 14 C 2.848938 2.997881 5.891256 2.441350 3.846301 15 C 3.717711 3.808881 5.631694 2.954034 5.045707 16 C 1.733226 4.215245 7.178902 2.944225 4.280187 17 C 1.717993 6.318777 9.539180 4.985103 5.940104 18 C 2.539595 6.326821 8.790385 4.077716 5.343413 19 C 8.191563 11.531752 12.232537 7.950907 9.114542 20 C 3.986055 7.607122 9.481944 4.744410 6.036097 21 C 4.704283 8.679946 10.819748 6.054162 7.005181 22 C 6.078599 9.902147 11.610337 6.934967 7.903681 23 C 6.760585 10.171883 11.195518 6.736748 7.951633 24 C 6.292507 9.279599 9.908846 5.590971 7.112725 25 C 4.975485 7.966998 8.980911 4.462574 6.106400 26 C 5.265274 2.373851 3.622808 2.358889 2.976018 27 C 6.429402 3.622389 2.346930 2.646403 3.596774 28 C 7.599784 4.074760 1.344933 4.030659 4.595952 29 C 7.843670 3.614742 2.351606 4.944326 5.068691 30 C 6.923985 2.342241 3.608237 4.795956 4.646722 31 C 5.600107 1.354588 4.065380 3.685128 3.637619 32 H 8.070185 6.888180 6.621412 4.774693 3.125411 33 H 6.764982 3.342890 4.898985 4.261235 2.133151 34 H 4.126559 4.781642 5.735835 0.974299 3.239688 35 H 2.848931 2.275564 6.230873 3.357493 4.114647 36 H 2.453863 7.229561 10.618044 6.047643 6.865357 37 H 4.432328 8.684117 11.342858 6.555511 7.251581 38 H 6.777278 10.756480 12.649443 7.951776 8.741341 39 H 7.114967 9.724707 9.753432 5.780034 7.444797 40 H 4.914969 7.361381 7.989013 3.627414 5.630810 41 H 6.571629 4.511185 2.587052 2.247871 3.719039 42 H 8.877840 4.500863 2.596602 5.987762 6.030577 43 H 7.363388 2.555109 4.506558 5.765375 5.380127 44 H 4.130552 2.333295 6.146811 3.360592 2.075337 45 H 3.542145 3.868072 6.737261 2.709203 2.045974 46 H 4.208281 4.652169 5.517005 2.616226 5.170368 47 H 3.467242 4.384470 6.609495 3.938571 5.954759 48 H 4.613252 3.474533 4.914459 3.348389 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473996 6.432677 0.000000 9 N 9.129953 11.228915 7.624245 0.000000 10 C 1.320060 1.359439 5.760508 9.919050 0.000000 11 C 2.203382 1.321551 5.650354 11.284684 2.088278 12 C 2.438353 3.602058 3.345588 9.962236 3.475132 13 C 3.300418 4.376166 2.955562 9.967158 4.273116 14 C 4.630650 5.868262 2.474293 10.036518 5.726945 15 C 5.748395 6.878872 3.182256 10.375163 6.761325 16 C 4.757618 6.437152 1.302971 8.885009 6.016490 17 C 6.084733 8.072161 2.305148 7.760264 7.402799 18 C 5.281910 7.385532 1.379651 6.862024 6.589063 19 C 8.207796 10.362568 6.482002 1.159868 9.081950 20 C 5.646715 7.874116 2.463316 5.387436 6.877788 21 C 6.531789 8.782676 3.726328 4.831213 7.724935 22 C 7.239168 9.494630 4.871025 3.508717 8.326706 23 C 7.163103 9.378855 5.079504 2.595292 8.156393 24 C 6.363499 8.531042 4.247541 3.509227 7.354559 25 C 5.554262 7.739720 2.868488 4.831980 6.674871 26 C 3.992510 4.275654 4.420519 11.307954 4.589215 27 C 4.332359 4.331974 5.187301 11.481503 4.664525 28 C 5.393971 4.861283 6.538356 12.795948 5.475110 29 C 6.087825 5.318250 7.208763 13.881088 6.152394 30 C 5.851823 5.268566 6.681895 13.747062 6.095245 31 C 4.872649 4.765831 5.351243 12.525787 5.362332 32 H 2.099312 2.151382 6.394651 9.639732 1.080843 33 H 3.231543 2.148776 6.124240 12.220813 3.147861 34 H 3.267500 5.017191 1.925728 8.129042 4.390617 35 H 5.106456 6.100772 3.316512 10.930668 6.141601 36 H 6.956538 8.969977 3.347934 7.718688 8.263736 37 H 6.897236 9.102176 4.065813 5.634881 8.115484 38 H 8.057642 10.296835 5.827831 3.491395 9.115198 39 H 6.624485 8.679379 4.887649 3.492251 7.493580 40 H 5.166366 7.237234 2.525517 5.645479 6.257532 41 H 4.125320 4.412205 4.937498 10.680431 4.472132 42 H 7.023814 6.024941 8.283464 14.883550 6.959982 43 H 6.650913 5.945636 7.440731 14.656871 6.868621 44 H 3.262792 3.968652 4.036814 10.875009 4.124963 45 H 2.522779 4.196157 2.737601 9.113385 3.756323 46 H 5.645342 6.910606 3.002133 9.651444 6.643483 47 H 6.656421 7.875538 3.486553 10.576413 7.732461 48 H 6.074506 6.861005 4.184770 11.331399 6.938684 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346230 1.553551 0.000000 14 C 4.760529 2.549244 1.563830 0.000000 15 C 5.839264 3.921322 2.560289 1.535517 0.000000 16 C 5.443127 2.968058 2.521201 1.506484 2.487519 17 C 7.220855 4.774903 4.810172 3.917143 4.683966 18 C 6.668599 4.355295 4.256151 3.668868 4.359649 19 C 10.330698 8.891783 8.888704 8.909280 9.277096 20 C 7.372850 5.318771 5.261095 4.931363 5.495085 21 C 8.341320 6.338608 6.491755 6.137501 6.787091 22 C 9.212248 7.410173 7.553779 7.333965 7.902537 23 C 9.215896 7.603569 7.587477 7.528030 7.942533 24 C 8.349001 6.779927 6.569554 6.589148 6.879245 25 C 7.384780 5.594775 5.322040 5.229788 5.568148 26 C 3.218339 2.512422 1.526216 2.538104 3.003485 27 C 3.606224 3.567812 2.533173 3.629264 3.682308 28 C 4.237687 4.702578 3.806453 4.778950 4.684912 29 C 4.539507 5.064437 4.351045 5.133809 5.126049 30 C 4.231961 4.383440 3.849075 4.427618 4.658710 31 C 3.575014 3.107889 2.562991 3.125096 3.624954 32 H 3.131939 4.461797 5.200851 6.636540 7.615852 33 H 1.080476 2.854819 3.539260 4.812916 5.838355 34 H 4.375862 2.655590 1.924541 2.487723 3.075446 35 H 4.872422 2.749974 2.166468 1.092105 2.154476 36 H 8.144758 5.732885 5.869189 4.953813 5.683884 37 H 8.579301 6.487915 6.781009 6.303457 7.067057 38 H 10.039811 8.262434 8.510130 8.263330 8.882928 39 H 8.602751 7.243201 6.914274 7.064389 7.216305 40 H 6.852534 5.129418 4.619218 4.608381 4.789486 41 H 3.913693 3.807967 2.725464 3.871174 3.833164 42 H 5.362982 6.109020 5.433901 6.185452 6.093893 43 H 4.886536 5.066513 4.698362 5.102199 5.371724 44 H 2.733428 1.090362 2.190363 2.807744 4.226702 45 H 3.308980 1.090311 2.180513 2.762017 4.198778 46 H 6.023871 4.220625 2.781886 2.169544 1.092036 47 H 6.795312 4.715334 3.510895 2.171498 1.092344 48 H 5.800469 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716925 3.034768 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538499 4.939357 3.764804 2.453768 2.421024 25 C 4.155893 3.756637 2.486857 3.720075 1.399873 26 C 3.866642 6.243123 5.748522 10.258710 6.749531 27 C 4.882184 7.240851 6.554883 10.498125 7.363963 28 C 6.137853 8.534726 7.908920 11.833945 8.745475 29 C 6.585747 8.991434 8.551317 12.879554 9.539211 30 C 5.874215 8.214203 7.955361 12.693983 9.079916 31 C 4.527825 6.848384 6.598257 11.451290 7.747349 32 H 6.812742 8.022407 7.120232 8.897892 7.200445 33 H 5.697668 7.608839 7.193526 11.235604 8.050084 34 H 2.452595 4.194871 3.175121 7.071901 3.772055 35 H 2.120056 4.267351 4.329135 9.790005 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940091 37 H 4.822884 2.753569 2.729236 4.584729 2.161153 38 H 6.859489 5.077103 4.648593 2.675414 3.403666 39 H 6.179939 5.875687 4.633378 2.675762 3.403989 40 H 3.778715 4.023036 2.686530 4.593561 2.150956 41 H 4.904084 7.143392 6.283380 9.740152 6.905391 42 H 7.650929 10.059239 9.629153 13.898191 10.611103 43 H 6.517835 8.773331 8.654936 13.585791 9.854570 44 H 3.356142 5.095503 4.951142 9.787919 6.059439 45 H 2.579629 3.931012 3.509177 8.029972 4.423485 46 H 2.771812 4.805732 4.202334 8.590450 5.102798 47 H 2.697412 4.501047 4.416712 9.468518 5.611702 48 H 3.440361 5.716471 5.412470 10.249625 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005826 9.042374 8.997995 7.904714 6.702564 27 C 8.678797 9.581030 9.337512 8.131726 7.056597 28 C 10.061995 10.964323 10.698007 9.472066 8.421359 29 C 10.818283 11.820301 11.680846 10.510358 9.378146 30 C 10.293811 11.396383 11.419523 10.343135 9.121285 31 C 8.937338 10.064354 10.147691 9.121947 7.867684 32 H 7.958810 8.392580 8.116849 7.367915 6.879484 33 H 9.047082 10.005585 10.068182 9.183640 8.136094 34 H 5.091477 5.978187 5.818181 4.709144 3.526686 35 H 6.793390 8.061472 8.385694 7.534680 6.162443 36 H 2.942657 4.262009 5.272422 5.281550 4.281338 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026208 8.650757 7.392230 6.418944 42 H 11.896280 12.887149 12.719682 11.529544 10.419263 43 H 11.021476 12.176222 12.282709 11.252648 9.998055 44 H 6.996730 8.149094 8.469474 7.717625 6.493458 45 H 5.341764 6.429185 6.724718 6.024404 4.851702 46 H 6.461544 7.448701 7.319066 6.159410 4.927924 47 H 6.817037 7.974631 8.117515 7.145042 5.828658 48 H 7.844088 8.946225 8.938035 7.824645 6.542570 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559221 5.492049 6.269202 7.036491 7.090072 33 H 3.050313 3.544721 3.919500 3.900495 3.445963 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758508 4.040211 4.998743 5.055821 4.099580 36 H 7.296776 8.316046 9.604892 10.031241 9.209534 37 H 8.304543 9.118232 10.487063 11.128982 10.480179 38 H 10.013691 10.597163 11.981340 12.807194 12.337557 39 H 8.131750 8.174319 9.461589 10.592674 10.567079 40 H 5.898171 6.137410 7.480428 8.486098 8.320249 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752846 3.993144 4.928739 4.988029 4.059305 45 H 3.461362 4.469101 5.690035 6.121689 5.431063 46 H 3.332405 3.678424 4.770596 5.476010 5.248165 47 H 4.010132 4.742980 5.666652 5.989812 5.425335 48 H 2.668729 3.205901 3.956615 4.270784 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399099 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026444 4.940828 0.000000 35 H 2.823935 7.125604 4.717482 3.490635 0.000000 36 H 7.846055 8.836578 8.537563 5.235119 5.212419 37 H 9.101530 8.416511 9.218523 5.621946 6.806308 38 H 10.990883 9.139082 10.837211 6.998901 8.928226 39 H 9.422377 7.415797 9.464025 4.995841 8.072156 40 H 7.124673 6.526436 7.564086 2.752210 5.623874 41 H 3.367027 5.154260 4.128013 3.169633 4.522691 42 H 3.386795 7.794803 4.662484 6.930414 6.063094 43 H 2.135611 7.882579 3.961372 6.556478 4.572284 44 H 2.821876 5.161067 2.695762 3.633808 2.562405 45 H 4.113933 4.605671 3.796515 2.540015 3.070416 46 H 4.258876 7.390187 6.180711 2.647527 3.061409 47 H 4.432540 8.586684 6.758143 3.888602 2.512406 48 H 3.076591 7.833204 5.640921 3.742589 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747522 4.298137 4.956574 2.472076 0.000000 41 H 8.219128 8.789844 10.064652 7.332338 5.455061 42 H 11.095165 12.212051 13.878550 11.571086 9.507508 43 H 9.719622 11.124156 13.085635 11.528979 9.238529 44 H 5.985571 7.000087 8.945254 8.242357 6.075997 45 H 4.836509 5.447463 7.241161 6.598961 4.561485 46 H 5.816592 6.899037 8.475630 6.380654 4.040586 47 H 5.393019 7.007444 8.908438 7.556040 5.157843 48 H 6.714293 8.125817 9.936717 8.085654 5.700143 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984988 4.539085 0.000000 45 H 4.538460 7.176859 6.087659 1.771928 0.000000 46 H 3.518061 6.435862 6.082576 4.762060 4.411480 47 H 4.911878 6.909237 6.005729 4.906635 4.853128 48 H 3.563949 5.171994 4.573549 4.424020 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729715 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719653713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295089533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000001 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3672 3671. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001968 0.000001298 2 9 0.000000404 0.000001884 0.000001268 3 9 -0.000001596 -0.000000576 -0.000000705 4 8 -0.000000467 -0.000000253 -0.000000421 5 7 0.000001578 -0.000000542 -0.000000001 6 7 0.000001506 -0.000001005 -0.000000236 7 7 0.000002252 -0.000001402 -0.000000520 8 7 -0.000000331 0.000000382 0.000000170 9 7 0.000000012 -0.000003097 -0.000001875 10 6 0.000002058 -0.000001741 -0.000000594 11 6 0.000001792 -0.000000659 0.000000020 12 6 0.000001162 0.000000373 0.000000423 13 6 -0.000000135 0.000000415 0.000000275 14 6 -0.000000563 0.000001240 0.000000586 15 6 -0.000001740 0.000001327 0.000000499 16 6 -0.000000239 0.000001068 0.000000652 17 6 0.000000192 0.000001275 0.000000873 18 6 -0.000000018 0.000000465 0.000000221 19 6 -0.000000305 -0.000002402 -0.000001815 20 6 -0.000000063 -0.000000320 -0.000000230 21 6 0.000000483 -0.000000387 -0.000000107 22 6 0.000000550 -0.000001128 -0.000000578 23 6 0.000000039 -0.000001794 -0.000001043 24 6 -0.000000589 -0.000001691 -0.000001106 25 6 -0.000000585 -0.000000959 -0.000000743 26 6 -0.000000337 0.000000544 0.000000238 27 6 -0.000000947 -0.000000067 -0.000000195 28 6 -0.000001080 0.000000029 -0.000000258 29 6 -0.000000821 0.000000741 0.000000313 30 6 -0.000000327 0.000001366 0.000000783 31 6 -0.000000079 0.000001221 0.000000744 32 1 0.000002289 -0.000002406 -0.000000991 33 1 0.000001791 -0.000000062 0.000000319 34 1 -0.000000440 -0.000000411 -0.000000237 35 1 -0.000000219 0.000001794 0.000001093 36 1 0.000000427 0.000001483 0.000001047 37 1 0.000000912 0.000000133 0.000000297 38 1 0.000000889 -0.000001120 -0.000000536 39 1 -0.000001025 -0.000002192 -0.000001624 40 1 -0.000001000 -0.000000933 -0.000000829 41 1 -0.000001104 -0.000000641 -0.000000623 42 1 -0.000000990 0.000000791 0.000000270 43 1 -0.000000080 0.000001915 0.000001193 44 1 0.000001377 0.000000891 0.000000896 45 1 0.000001256 0.000000247 0.000000413 46 1 -0.000002035 0.000000790 0.000000053 47 1 -0.000002029 0.000001923 0.000000770 48 1 -0.000001926 0.000001525 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000417 RMS 0.000000086 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 23 24 DE= 1.06D-10 DEPred=-1.04D-11 R=-1.02D+01 Trust test=-1.02D+01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00001 0.00245 0.00432 0.00481 0.00820 Eigenvalues --- 0.00967 0.01050 0.01287 0.01487 0.01667 Eigenvalues --- 0.01817 0.01891 0.01988 0.02102 0.02123 Eigenvalues --- 0.02144 0.02160 0.02177 0.02192 0.02210 Eigenvalues --- 0.02214 0.02219 0.02243 0.02244 0.02253 Eigenvalues --- 0.02266 0.02276 0.02309 0.02368 0.02533 Eigenvalues --- 0.02726 0.03141 0.03341 0.04040 0.04299 Eigenvalues --- 0.04690 0.04928 0.05486 0.05570 0.05592 Eigenvalues --- 0.05743 0.06302 0.06530 0.06755 0.07652 Eigenvalues --- 0.07864 0.08432 0.09215 0.09569 0.11334 Eigenvalues --- 0.13402 0.15671 0.15781 0.15951 0.15993 Eigenvalues --- 0.15997 0.15998 0.16002 0.16006 0.16009 Eigenvalues --- 0.16027 0.16106 0.16148 0.17874 0.18831 Eigenvalues --- 0.19273 0.19763 0.20097 0.21448 0.22060 Eigenvalues --- 0.22828 0.22887 0.23249 0.23595 0.24035 Eigenvalues --- 0.24082 0.24646 0.24830 0.24993 0.25066 Eigenvalues --- 0.25193 0.25800 0.25929 0.26286 0.26985 Eigenvalues --- 0.27932 0.28916 0.29301 0.30053 0.30976 Eigenvalues --- 0.32875 0.33377 0.34289 0.34525 0.34574 Eigenvalues --- 0.34685 0.34749 0.35014 0.35209 0.35366 Eigenvalues --- 0.35478 0.35502 0.35568 0.35590 0.35634 Eigenvalues --- 0.35794 0.35928 0.36047 0.36278 0.36704 Eigenvalues --- 0.37718 0.40072 0.40967 0.42065 0.42574 Eigenvalues --- 0.42888 0.43791 0.44892 0.45894 0.46471 Eigenvalues --- 0.46756 0.47026 0.47142 0.47295 0.47710 Eigenvalues --- 0.48008 0.48341 0.50277 0.51917 0.52594 Eigenvalues --- 0.53157 0.53392 0.54599 0.56510 0.59634 Eigenvalues --- 0.64521 0.68468 1.27682 Eigenvalue 1 is 1.17D-05 Eigenvector: D60 D62 D61 D54 D56 1 0.24402 0.23367 0.21005 0.19344 0.18308 D57 D59 D63 D55 D40 1 0.18140 0.17104 0.16792 0.15946 -0.15026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.94599887D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57061 0.29706 0.07488 0.45270 -0.39525 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.706049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927865 6.677464 2 9 0 -2.006630 10.812442 2.835596 3 9 0 2.412516 9.468886 0.000287 4 8 0 1.072997 8.393398 4.471694 5 7 0 1.117129 11.170068 5.084221 6 7 0 2.152194 10.906952 5.913863 7 7 0 2.698807 12.551873 4.461739 8 7 0 -0.511447 7.358170 6.486305 9 7 0 3.789845 4.281530 11.978325 10 6 0 3.071486 11.760119 5.502080 11 6 0 1.463162 12.146060 4.227228 12 6 0 -0.104859 10.396227 5.145462 13 6 0 -0.064424 9.169053 4.193660 14 6 0 -1.365214 8.319592 4.372333 15 6 0 -1.373913 7.104409 3.433681 16 6 0 -1.499461 7.859426 5.800521 17 6 0 -2.209279 7.235704 8.040678 18 6 0 -0.890991 7.007049 7.765405 19 6 0 2.997828 4.743899 11.268243 20 6 0 0.109624 6.428801 8.681406 21 6 0 -0.108402 6.398274 10.064249 22 6 0 0.832826 5.843360 10.916336 23 6 0 2.017457 5.315861 10.389507 24 6 0 2.251175 5.348578 9.010401 25 6 0 1.300478 5.902323 8.167273 26 6 0 0.062711 9.652299 2.751562 27 6 0 1.188257 9.325197 1.997440 28 6 0 1.313659 9.799300 0.701846 29 6 0 0.353470 10.599912 0.105921 30 6 0 -0.775091 10.932386 0.846873 31 6 0 -0.898894 10.457692 2.141347 32 1 0 4.042811 11.817567 5.972662 33 1 0 0.793128 12.525571 3.469301 34 1 0 0.904156 7.946050 5.320594 35 1 0 -2.219744 8.957263 4.136013 36 1 0 -2.757805 7.022118 8.945900 37 1 0 -1.011536 6.825417 10.485922 38 1 0 0.658256 5.825205 11.985891 39 1 0 3.169823 4.940002 8.605225 40 1 0 1.475240 5.923945 7.098109 41 1 0 1.961455 8.705075 2.430507 42 1 0 0.486039 10.953345 -0.909336 43 1 0 -1.558323 11.555690 0.432434 44 1 0 -0.946324 11.045118 4.900990 45 1 0 -0.210027 10.061582 6.177804 46 1 0 -0.494863 6.482313 3.614823 47 1 0 -2.270628 6.503215 3.600063 48 1 0 -1.365137 7.426828 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649051 4.244137 4.790039 0.000000 5 N 5.471988 3.865499 5.515291 2.843771 0.000000 6 N 5.994168 5.174986 6.091485 3.092325 1.352366 7 N 7.660706 5.273622 5.430591 4.465005 2.190564 8 N 2.553176 5.243592 7.421127 2.764203 4.375919 9 N 9.348825 12.642841 13.125513 8.979879 10.105643 10 C 7.269422 5.813389 5.996143 4.048514 2.083813 11 C 6.607066 3.969210 5.092697 3.780802 1.344149 12 C 4.096417 3.020836 5.802583 2.419222 1.447700 13 C 4.035568 2.883962 4.879499 1.404518 2.488620 14 C 2.848938 2.997879 5.891257 2.441351 3.846300 15 C 3.717705 3.808878 5.631696 2.954037 5.045707 16 C 1.733227 4.215247 7.178903 2.944223 4.280184 17 C 1.717993 6.318782 9.539182 4.985102 5.940105 18 C 2.539595 6.326824 8.790386 4.077714 5.343410 19 C 8.191564 11.531754 12.232536 7.950905 9.114538 20 C 3.986055 7.607125 9.481944 4.744408 6.036093 21 C 4.704284 8.679953 10.819752 6.054163 7.005185 22 C 6.078600 9.902154 11.610340 6.934968 7.903683 23 C 6.760585 10.171886 11.195517 6.736746 7.951628 24 C 6.292507 9.279598 9.908841 5.590964 7.112713 25 C 4.975485 7.966996 8.980906 4.462567 6.106387 26 C 5.265277 2.373851 3.622809 2.358891 2.976024 27 C 6.429404 3.622389 2.346930 2.646407 3.596780 28 C 7.599786 4.074759 1.344934 4.030662 4.595959 29 C 7.843673 3.614742 2.351606 4.944330 5.068700 30 C 6.923989 2.342241 3.608237 4.795959 4.646731 31 C 5.600111 1.354588 4.065380 3.685130 3.637628 32 H 8.070178 6.888193 6.621437 4.774686 3.125411 33 H 6.765000 3.342908 4.898959 4.261218 2.133151 34 H 4.126558 4.781642 5.735839 0.974299 3.239679 35 H 2.848931 2.275565 6.230877 3.357495 4.114648 36 H 2.453864 7.229567 10.618046 6.047642 6.865360 37 H 4.432330 8.684128 11.342866 6.555515 7.251592 38 H 6.777279 10.756489 12.649449 7.951778 8.741348 39 H 7.114967 9.724703 9.753423 5.780026 7.444779 40 H 4.914968 7.361375 7.989003 3.627402 5.630789 41 H 6.571631 4.511185 2.587052 2.247875 3.719042 42 H 8.877843 4.500863 2.596603 5.987766 6.030587 43 H 7.363392 2.555109 4.506558 5.765377 5.380137 44 H 4.130570 2.333290 6.146805 3.360591 2.075337 45 H 3.542146 3.868065 6.737265 2.709206 2.045973 46 H 4.208276 4.652167 5.517006 2.616230 5.170367 47 H 3.467233 4.384467 6.609496 3.938574 5.954758 48 H 4.613247 3.474530 4.914461 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473983 6.432662 0.000000 9 N 9.129941 11.228891 7.624244 0.000000 10 C 1.320060 1.359439 5.760492 9.919026 0.000000 11 C 2.203382 1.321552 5.650345 11.284670 2.088278 12 C 2.438354 3.602059 3.345589 9.962242 3.475133 13 C 3.300422 4.376160 2.955562 9.967160 4.273116 14 C 4.630648 5.868258 2.474294 10.036518 5.726942 15 C 5.748397 6.878867 3.182257 10.375162 6.761323 16 C 4.757609 6.437145 1.302970 8.885008 6.016480 17 C 6.084723 8.072160 2.305148 7.760264 7.402789 18 C 5.281897 7.385522 1.379651 6.862024 6.589048 19 C 8.207783 10.362546 6.482002 1.159868 9.081927 20 C 5.646700 7.874101 2.463315 5.387437 6.877768 21 C 6.531782 8.782671 3.726329 4.831214 7.724924 22 C 7.239160 9.494622 4.871025 3.508718 8.326692 23 C 7.163089 9.378835 5.079504 2.595292 8.156371 24 C 6.363479 8.531011 4.247540 3.509227 7.354528 25 C 5.554240 7.739691 2.868487 4.831980 6.674841 26 C 3.992523 4.275656 4.420520 11.307954 4.589225 27 C 4.332377 4.331970 5.187302 11.481502 4.664537 28 C 5.393993 4.861284 6.538356 12.795947 5.475128 29 C 6.087846 5.318261 7.208764 13.881088 6.152416 30 C 5.851840 5.268582 6.681896 13.747063 6.095265 31 C 4.872663 4.765843 5.351244 12.525788 5.362346 32 H 2.099312 2.151382 6.394632 9.639700 1.080843 33 H 3.231543 2.148776 6.124236 12.220803 3.147861 34 H 3.267493 5.017171 1.925725 8.129039 4.390602 35 H 5.106455 6.100775 3.316512 10.930667 6.141601 36 H 6.956527 8.969977 3.347934 7.718688 8.263727 37 H 6.897234 9.102182 4.065815 5.634881 8.115481 38 H 8.057638 10.296833 5.827832 3.491396 9.115190 39 H 6.624462 8.679338 4.887648 3.492251 7.493542 40 H 5.166339 7.237195 2.525515 5.645479 6.257495 41 H 4.125338 4.412192 4.937499 10.680430 4.472139 42 H 7.023836 6.024955 8.283464 14.883550 6.960006 43 H 6.650930 5.945657 7.440732 14.656872 6.868642 44 H 3.262792 3.968656 4.036822 10.875021 4.124964 45 H 2.522776 4.196158 2.737602 9.113398 3.756322 46 H 5.645346 6.910597 3.002135 9.651442 6.643480 47 H 6.656420 7.875534 3.486555 10.576412 7.732458 48 H 6.074513 6.861003 4.184771 11.331398 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553550 0.000000 14 C 4.760527 2.549242 1.563830 0.000000 15 C 5.839259 3.921321 2.560290 1.535517 0.000000 16 C 5.443125 2.968059 2.521201 1.506484 2.487518 17 C 7.220860 4.774910 4.810175 3.917143 4.683962 18 C 6.668596 4.355300 4.256153 3.668868 4.359648 19 C 10.330686 8.891790 8.888706 8.909281 9.277095 20 C 7.372843 5.318776 5.261097 4.931364 5.495084 21 C 8.341323 6.338621 6.491761 6.137503 6.787089 22 C 9.212248 7.410185 7.553784 7.333967 7.902535 23 C 9.215886 7.603576 7.587479 7.528030 7.942532 24 C 8.348980 6.779927 6.569552 6.589147 6.879245 25 C 7.384759 5.594774 5.322037 5.229787 5.568148 26 C 3.218337 2.512422 1.526216 2.538105 3.003484 27 C 3.606215 3.567813 2.533174 3.629266 3.682309 28 C 4.237682 4.702578 3.806454 4.778951 4.684912 29 C 4.539510 5.064437 4.351046 5.133810 5.126049 30 C 4.231971 4.383440 3.849075 4.427619 4.658709 31 C 3.575023 3.107888 2.562990 3.125096 3.624952 32 H 3.131939 4.461798 5.200851 6.636536 7.615851 33 H 1.080476 2.854821 3.539252 4.812917 5.838350 34 H 4.375845 2.655589 1.924542 2.487724 3.075451 35 H 4.872427 2.749972 2.166468 1.092105 2.154476 36 H 8.144765 5.732893 5.869192 4.953813 5.683880 37 H 8.579314 6.487932 6.781018 6.303461 7.067054 38 H 10.039817 8.262449 8.510138 8.263332 8.882926 39 H 8.602722 7.243197 6.914270 7.064387 7.216305 40 H 6.852504 5.129410 4.619211 4.608378 4.789488 41 H 3.913678 3.807969 2.725466 3.871177 3.833167 42 H 5.362987 6.109020 5.433901 6.185453 6.093893 43 H 4.886550 5.066512 4.698361 5.102199 5.371722 44 H 2.733432 1.090361 2.190362 2.807746 4.226703 45 H 3.308981 1.090311 2.180513 2.762012 4.198775 46 H 6.023863 4.220626 2.781888 2.169545 1.092037 47 H 6.795309 4.715332 3.510896 2.171498 1.092344 48 H 5.800467 4.242357 2.824888 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034768 2.503544 3.719573 1.400258 22 C 5.972910 4.411625 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939358 3.764804 2.453768 2.421024 25 C 4.155891 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243125 5.748523 10.258711 6.749533 27 C 4.882185 7.240853 6.554884 10.498125 7.363963 28 C 6.137853 8.534727 7.908920 11.833945 8.745476 29 C 6.585748 8.991437 8.551318 12.879555 9.539212 30 C 5.874217 8.214206 7.955363 12.693984 9.079918 31 C 4.527827 6.848388 6.598259 11.451292 7.747350 32 H 6.812730 8.022393 7.120212 8.897861 7.200420 33 H 5.697671 7.608852 7.193529 11.235596 8.050082 34 H 2.452593 4.194869 3.175119 7.071899 3.772053 35 H 2.120056 4.267351 4.329135 9.790005 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940090 37 H 4.822886 2.753569 2.729236 4.584729 2.161153 38 H 6.859490 5.077103 4.648593 2.675414 3.403667 39 H 6.179937 5.875688 4.633378 2.675762 3.403989 40 H 3.778712 4.023037 2.686530 4.593561 2.150956 41 H 4.904085 7.143395 6.283381 9.740152 6.905392 42 H 7.650930 10.059242 9.629154 13.898192 10.611104 43 H 6.517836 8.773335 8.654938 13.585793 9.854572 44 H 3.356151 5.095521 4.951155 9.787931 6.059452 45 H 2.579626 3.931017 3.509183 8.029985 4.423494 46 H 2.771811 4.805727 4.202333 8.590449 5.102797 47 H 2.697411 4.501040 4.416710 9.468516 5.611701 48 H 3.440360 5.716468 5.412469 10.249624 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005832 9.042379 8.997996 7.904710 6.702560 27 C 8.678802 9.581034 9.337512 8.131722 7.056592 28 C 10.061999 10.964327 10.698006 9.472061 8.421354 29 C 10.818289 11.820306 11.680847 10.510354 9.378143 30 C 10.293817 11.396388 11.419525 10.343132 9.121282 31 C 8.937344 10.064359 10.147693 9.121944 7.867681 32 H 7.958793 8.392560 8.116820 7.367878 6.879448 33 H 9.047091 10.005591 10.068176 9.183622 8.136078 34 H 5.091478 5.978187 5.818179 4.709139 3.526680 35 H 6.793392 8.061473 8.385694 7.534678 6.162441 36 H 2.942655 4.262008 5.272422 5.281551 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026212 8.650757 7.392226 6.418940 42 H 11.896285 12.887154 12.719683 11.529540 10.419260 43 H 11.021482 12.176227 12.282711 11.252646 9.998052 44 H 6.996750 8.149113 8.469487 7.717630 6.493463 45 H 5.341779 6.429201 6.724730 6.024411 4.851706 46 H 6.461541 7.448698 7.319065 6.159411 4.927925 47 H 6.817033 7.974627 8.117514 7.145043 5.828660 48 H 7.844087 8.946224 8.938034 7.824645 6.542570 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428912 1.384944 0.000000 30 C 2.443026 2.785964 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384314 32 H 5.559233 5.492065 6.269225 7.036517 7.090095 33 H 3.050303 3.544699 3.919479 3.900485 3.445965 34 H 3.196755 3.609170 4.993502 5.876994 5.634914 35 H 2.758511 4.040215 4.998746 5.055825 4.099583 36 H 7.296779 8.316049 9.604894 10.031244 9.209538 37 H 8.304552 9.118241 10.487071 11.128992 10.480190 38 H 10.013698 10.597169 11.981346 12.807201 12.337565 39 H 8.131744 8.174311 9.461581 10.592667 10.567073 40 H 5.898163 6.137401 7.480419 8.486090 8.320241 41 H 2.146051 1.081634 2.145981 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752842 3.993139 4.928732 4.988021 4.059298 45 H 3.461362 4.469105 5.690037 6.121690 5.431061 46 H 3.332404 3.678425 4.770596 5.476010 5.248164 47 H 4.010132 4.742981 5.666653 5.989812 5.425334 48 H 2.668730 3.205903 3.956616 4.270784 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399116 0.000000 33 H 2.983709 4.162756 0.000000 34 H 4.434743 5.026429 4.940813 0.000000 35 H 2.823937 7.125603 4.717491 3.490636 0.000000 36 H 7.846060 8.836563 8.537579 5.235117 5.212419 37 H 9.101540 8.416502 9.218543 5.621949 6.806312 38 H 10.990891 9.139066 10.837223 6.998902 8.928228 39 H 9.422371 7.415753 9.463998 4.995835 8.072154 40 H 7.124665 6.526395 7.564059 2.752199 5.623871 41 H 3.367027 5.154271 4.127986 3.169637 4.522695 42 H 3.386795 7.794833 4.662474 6.930417 6.063098 43 H 2.135611 7.882602 3.961382 6.556479 4.572286 44 H 2.821869 5.161069 2.695768 3.633809 2.562407 45 H 4.113930 4.605670 3.796518 2.540018 3.070406 46 H 4.258874 7.390185 6.180701 2.647534 3.061409 47 H 4.432538 8.586680 6.758141 3.888606 2.512406 48 H 3.076590 7.833209 5.640916 3.742595 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219130 8.789852 10.064658 7.332330 5.455052 42 H 11.095168 12.212061 13.878558 11.571079 9.507500 43 H 9.719627 11.124167 13.085643 11.528973 9.238521 44 H 5.985590 7.000114 8.945277 8.242358 6.075995 45 H 4.836514 5.447482 7.241179 6.598965 4.561482 46 H 5.816587 6.899034 8.475627 6.380655 4.040589 47 H 5.393012 7.007438 8.908433 7.556043 5.157849 48 H 6.714290 8.125816 9.936715 8.085654 5.700144 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475965 5.984980 4.539077 0.000000 45 H 4.538466 7.176859 6.087655 1.771928 0.000000 46 H 3.518064 6.435861 6.082574 4.762062 4.411482 47 H 4.911881 6.909237 6.005727 4.906636 4.853123 48 H 3.563953 5.171995 4.573546 4.424019 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4718626311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294062206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3660 3510. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 0.000002064 0.000001343 2 9 0.000000179 0.000001948 0.000001335 3 9 -0.000001981 -0.000000436 -0.000000430 4 8 -0.000000857 0.000000326 -0.000001287 5 7 0.000001398 -0.000000905 0.000000514 6 7 0.000001300 -0.000001384 -0.000000776 7 7 0.000001871 -0.000001150 -0.000000019 8 7 -0.000000019 0.000000199 0.000000314 9 7 -0.000000072 -0.000003185 -0.000001895 10 6 0.000002190 -0.000001667 -0.000000979 11 6 0.000002338 -0.000000337 -0.000000303 12 6 0.000001466 0.000000995 0.000000590 13 6 0.000000432 -0.000000378 0.000000658 14 6 -0.000000504 0.000001209 0.000000491 15 6 -0.000001690 0.000001049 0.000000382 16 6 -0.000000853 0.000001166 0.000000478 17 6 0.000000418 0.000001160 0.000000866 18 6 -0.000000141 0.000000491 0.000000401 19 6 -0.000000081 -0.000002339 -0.000001686 20 6 -0.000000014 -0.000000333 -0.000000243 21 6 0.000000614 -0.000000356 -0.000000094 22 6 0.000000328 -0.000000986 -0.000000581 23 6 0.000000058 -0.000001861 -0.000001100 24 6 -0.000000617 -0.000001737 -0.000001262 25 6 -0.000000741 -0.000000965 -0.000000659 26 6 -0.000000277 0.000000515 0.000000256 27 6 -0.000001239 -0.000000042 0.000000145 28 6 -0.000000439 -0.000000078 -0.000000929 29 6 -0.000000915 0.000000695 0.000000612 30 6 -0.000000489 0.000001363 0.000000869 31 6 0.000000205 0.000001204 0.000000545 32 1 0.000002225 -0.000002483 -0.000000976 33 1 0.000001664 -0.000000098 0.000000363 34 1 -0.000000597 -0.000000487 -0.000000070 35 1 -0.000000156 0.000001824 0.000001059 36 1 0.000000351 0.000001495 0.000000987 37 1 0.000000910 0.000000221 0.000000280 38 1 0.000000929 -0.000001101 -0.000000520 39 1 -0.000001036 -0.000002242 -0.000001595 40 1 -0.000000999 -0.000000956 -0.000000851 41 1 -0.000001043 -0.000000715 -0.000000528 42 1 -0.000000922 0.000000768 0.000000197 43 1 -0.000000059 0.000001886 0.000001187 44 1 0.000001348 0.000000934 0.000000996 45 1 0.000001227 0.000000203 0.000000460 46 1 -0.000002072 0.000000905 0.000000090 47 1 -0.000002009 0.000001960 0.000000799 48 1 -0.000001923 0.000001640 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000875 RMS 0.000000144 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 23 24 25 DE= -5.50D-11 DEPred=-1.71D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00295 0.00334 0.00520 0.00702 Eigenvalues --- 0.00885 0.01104 0.01346 0.01611 0.01789 Eigenvalues --- 0.01907 0.01934 0.02001 0.02099 0.02142 Eigenvalues --- 0.02152 0.02170 0.02176 0.02204 0.02213 Eigenvalues --- 0.02220 0.02226 0.02238 0.02244 0.02260 Eigenvalues --- 0.02274 0.02301 0.02337 0.02414 0.02484 Eigenvalues --- 0.02802 0.02858 0.03591 0.04235 0.04418 Eigenvalues --- 0.04738 0.04935 0.05340 0.05564 0.05609 Eigenvalues --- 0.05761 0.06407 0.06525 0.06707 0.07228 Eigenvalues --- 0.07828 0.07959 0.08444 0.09521 0.10793 Eigenvalues --- 0.13527 0.15579 0.15810 0.15977 0.15991 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16020 0.16094 0.16308 0.17170 0.18463 Eigenvalues --- 0.19387 0.20073 0.21419 0.22025 0.22139 Eigenvalues --- 0.22901 0.23076 0.23507 0.23617 0.24005 Eigenvalues --- 0.24309 0.24731 0.24861 0.24981 0.25079 Eigenvalues --- 0.25516 0.25825 0.25881 0.26683 0.27502 Eigenvalues --- 0.28190 0.28682 0.29378 0.29977 0.30443 Eigenvalues --- 0.31511 0.32747 0.34245 0.34519 0.34620 Eigenvalues --- 0.34665 0.34784 0.34909 0.35098 0.35309 Eigenvalues --- 0.35436 0.35506 0.35516 0.35570 0.35619 Eigenvalues --- 0.35736 0.35895 0.35942 0.36117 0.36530 Eigenvalues --- 0.38659 0.40153 0.41252 0.42214 0.42629 Eigenvalues --- 0.43153 0.43696 0.45326 0.45850 0.46638 Eigenvalues --- 0.46792 0.47092 0.47162 0.47548 0.47810 Eigenvalues --- 0.48308 0.48380 0.49565 0.50939 0.52399 Eigenvalues --- 0.53185 0.53641 0.53776 0.55974 0.59742 Eigenvalues --- 0.63722 0.67777 1.27572 Eigenvalue 1 is 2.00D-05 Eigenvector: D18 D19 D13 D17 D12 1 -0.30015 -0.27491 0.26400 -0.22857 0.22594 D9 D62 D60 D61 D59 1 -0.21228 -0.18356 -0.16849 -0.15106 -0.14814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.19953933D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.25760 0.16622 0.20414 0.22973 0.14231 Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00000 0.00000 2.83193 D74 -0.30743 0.00000 0.00000 0.00000 0.00000 -0.30743 D75 -0.32084 0.00000 0.00000 0.00000 0.00000 -0.32085 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02748 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.520871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927870 6.677465 2 9 0 -2.006629 10.812444 2.835601 3 9 0 2.412514 9.468890 0.000285 4 8 0 1.072997 8.393390 4.471687 5 7 0 1.117132 11.170060 5.084220 6 7 0 2.152199 10.906945 5.913858 7 7 0 2.698799 12.551881 4.461747 8 7 0 -0.511449 7.358163 6.486302 9 7 0 3.789842 4.281534 11.978327 10 6 0 3.071485 11.760121 5.502081 11 6 0 1.463157 12.146062 4.227233 12 6 0 -0.104856 10.396220 5.145464 13 6 0 -0.064423 9.169047 4.193659 14 6 0 -1.365214 8.319585 4.372329 15 6 0 -1.373908 7.104403 3.433676 16 6 0 -1.499463 7.859421 5.800517 17 6 0 -2.209279 7.235710 8.040679 18 6 0 -0.890992 7.007048 7.765404 19 6 0 2.997827 4.743904 11.268244 20 6 0 0.109623 6.428801 8.681405 21 6 0 -0.108399 6.398286 10.064249 22 6 0 0.832829 5.843372 10.916336 23 6 0 2.017456 5.315864 10.389507 24 6 0 2.251170 5.348571 9.010400 25 6 0 1.300473 5.902315 8.167272 26 6 0 0.062711 9.652298 2.751562 27 6 0 1.188255 9.325197 1.997439 28 6 0 1.313658 9.799303 0.701845 29 6 0 0.353469 10.599919 0.105925 30 6 0 -0.775090 10.932392 0.846878 31 6 0 -0.898894 10.457694 2.141351 32 1 0 4.042810 11.817570 5.972662 33 1 0 0.793119 12.525573 3.469309 34 1 0 0.904156 7.946039 5.320585 35 1 0 -2.219744 8.957255 4.136007 36 1 0 -2.757803 7.022129 8.945903 37 1 0 -1.011529 6.825436 10.485922 38 1 0 0.658262 5.825226 11.985893 39 1 0 3.169815 4.939988 8.605224 40 1 0 1.475231 5.923929 7.098107 41 1 0 1.961452 8.705072 2.430504 42 1 0 0.486039 10.953355 -0.909332 43 1 0 -1.558322 11.555700 0.432441 44 1 0 -0.946323 11.045109 4.900998 45 1 0 -0.210019 10.061572 6.177806 46 1 0 -0.494857 6.482309 3.614821 47 1 0 -2.270622 6.503207 3.600055 48 1 0 -1.365129 7.426823 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904428 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649051 4.244137 4.790036 0.000000 5 N 5.471982 3.865496 5.515287 2.843772 0.000000 6 N 5.994165 5.174982 6.091479 3.092327 1.352365 7 N 7.660699 5.273617 5.430602 4.465017 2.190564 8 N 2.553176 5.243591 7.421129 2.764207 4.375920 9 N 9.348824 12.642837 13.125518 8.979881 10.105637 10 C 7.269418 5.813385 5.996144 4.048524 2.083812 11 C 6.607058 3.969205 5.092703 3.780810 1.344150 12 C 4.096410 3.020836 5.802582 2.419223 1.447700 13 C 4.035565 2.883963 4.879499 1.404516 2.488619 14 C 2.848939 2.997882 5.891256 2.441350 3.846302 15 C 3.717714 3.808884 5.631693 2.954031 5.045705 16 C 1.733227 4.215245 7.178903 2.944226 4.280185 17 C 1.717993 6.318776 9.539182 4.985104 5.940098 18 C 2.539594 6.326819 8.790386 4.077716 5.343405 19 C 8.191563 11.531749 12.232539 7.950906 9.114530 20 C 3.986055 7.607120 9.481946 4.744410 6.036087 21 C 4.704283 8.679944 10.819750 6.054163 7.005173 22 C 6.078599 9.902145 11.610339 6.934968 7.903671 23 C 6.760584 10.171881 11.195519 6.736747 7.951620 24 C 6.292507 9.279596 9.908846 5.590968 7.112711 25 C 4.975485 7.966995 8.980911 4.462572 6.106387 26 C 5.265275 2.373851 3.622808 2.358889 2.976021 27 C 6.429403 3.622389 2.346930 2.646404 3.596776 28 C 7.599785 4.074760 1.344933 4.030659 4.595956 29 C 7.843671 3.614742 2.351606 4.944327 5.068695 30 C 6.923986 2.342241 3.608237 4.795957 4.646726 31 C 5.600107 1.354588 4.065380 3.685128 3.637624 32 H 8.070175 6.888189 6.621439 4.774697 3.125411 33 H 6.764989 3.342901 4.898967 4.261224 2.133152 34 H 4.126560 4.781641 5.735836 0.974299 3.239682 35 H 2.848932 2.275567 6.230873 3.357494 4.114652 36 H 2.453864 7.229561 10.618046 6.047643 6.865351 37 H 4.432328 8.684116 11.342862 6.555513 7.251575 38 H 6.777279 10.756479 12.649446 7.951777 8.741333 39 H 7.114967 9.724704 9.753432 5.780031 7.444782 40 H 4.914969 7.361378 7.989013 3.627411 5.630796 41 H 6.571630 4.511184 2.587052 2.247872 3.719039 42 H 8.877841 4.500863 2.596602 5.987763 6.030581 43 H 7.363388 2.555109 4.506558 5.765375 5.380132 44 H 4.130556 2.333291 6.146807 3.360591 2.075338 45 H 3.542141 3.868068 6.737263 2.709207 2.045973 46 H 4.208283 4.652172 5.517005 2.616222 5.170363 47 H 3.467247 4.384474 6.609492 3.938569 5.954758 48 H 4.613256 3.474539 4.914455 3.348385 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473987 6.432669 0.000000 9 N 9.129936 11.228891 7.624244 0.000000 10 C 1.320060 1.359439 5.760499 9.919026 0.000000 11 C 2.203382 1.321551 5.650348 11.284668 2.088278 12 C 2.438353 3.602059 3.345587 9.962232 3.475132 13 C 3.300422 4.376166 2.955562 9.967157 4.273120 14 C 4.630651 5.868264 2.474293 10.036517 5.726947 15 C 5.748395 6.878872 3.182256 10.375161 6.761326 16 C 4.757613 6.437149 1.302971 8.885008 6.016485 17 C 6.084720 8.072153 2.305148 7.760263 7.402786 18 C 5.281896 7.385521 1.379651 6.862024 6.589048 19 C 8.207777 10.362545 6.482001 1.159868 9.081925 20 C 5.646698 7.874100 2.463315 5.387436 6.877768 21 C 6.531772 8.782660 3.726328 4.831213 7.724915 22 C 7.239150 9.494612 4.871024 3.508717 8.326684 23 C 7.163084 9.378833 5.079504 2.595292 8.156369 24 C 6.363480 8.531019 4.247540 3.509227 7.354535 25 C 5.554244 7.739700 2.868487 4.831980 6.674850 26 C 3.992519 4.275660 4.420520 11.307954 4.589226 27 C 4.332373 4.331980 5.187303 11.481504 4.664540 28 C 5.393987 4.861292 6.538358 12.795949 5.475128 29 C 6.087839 5.318262 7.208764 13.881088 6.152413 30 C 5.851834 5.268580 6.681896 13.747062 6.095260 31 C 4.872658 4.765842 5.351244 12.525786 5.362344 32 H 2.099312 2.151382 6.394640 9.639702 1.080843 33 H 3.231543 2.148776 6.124236 12.220799 3.147860 34 H 3.267498 5.017183 1.925729 8.129041 4.390612 35 H 5.106459 6.100779 3.316512 10.930667 6.141606 36 H 6.956522 8.969967 3.347934 7.718686 8.263720 37 H 6.897221 9.102164 4.065813 5.634881 8.115466 38 H 8.057625 10.296817 5.827832 3.491395 9.115176 39 H 6.624467 8.679353 4.887649 3.492252 7.493556 40 H 5.166350 7.237213 2.525516 5.645480 6.257512 41 H 4.125334 4.412207 4.937500 10.680432 4.472145 42 H 7.023828 6.024955 8.283465 14.883551 6.960001 43 H 6.650923 5.945650 7.440732 14.656870 6.868635 44 H 3.262791 3.968654 4.036815 10.875008 4.124963 45 H 2.522775 4.196155 2.737599 9.113384 3.756320 46 H 5.645341 6.910602 3.002132 9.651440 6.643481 47 H 6.656420 7.875539 3.486554 10.576413 7.732461 48 H 6.074509 6.861007 4.184770 11.331396 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346228 1.553551 0.000000 14 C 4.760531 2.549245 1.563830 0.000000 15 C 5.839263 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968058 2.521201 1.506484 2.487520 17 C 7.220852 4.774901 4.810173 3.917144 4.683968 18 C 6.668592 4.355293 4.256150 3.668868 4.359650 19 C 10.330682 8.891780 8.888702 8.909279 9.277094 20 C 7.372840 5.318768 5.261094 4.931363 5.495085 21 C 8.341311 6.338607 6.491755 6.137502 6.787091 22 C 9.212237 7.410171 7.553778 7.333965 7.902537 23 C 9.215881 7.603565 7.587475 7.528029 7.942531 24 C 8.348983 6.779922 6.569551 6.589147 6.879243 25 C 7.384764 5.594770 5.322037 5.229787 5.568146 26 C 3.218340 2.512422 1.526217 2.538105 3.003485 27 C 3.606222 3.567813 2.533173 3.629265 3.682307 28 C 4.237686 4.702578 3.806454 4.778951 4.684912 29 C 4.539510 5.064436 4.351046 5.133810 5.126051 30 C 4.231967 4.383440 3.849075 4.427620 4.658713 31 C 3.575021 3.107889 2.562991 3.125097 3.624956 32 H 3.131939 4.461797 5.200855 6.636542 7.615854 33 H 1.080476 2.854821 3.539255 4.812918 5.838352 34 H 4.375853 2.655590 1.924540 2.487723 3.075443 35 H 4.872430 2.749978 2.166469 1.092105 2.154476 36 H 8.144755 5.732883 5.869189 4.953814 5.683888 37 H 8.579295 6.487915 6.781010 6.303458 7.067058 38 H 10.039801 8.262433 8.510130 8.263330 8.882928 39 H 8.602731 7.243195 6.914271 7.064387 7.216302 40 H 6.852517 5.129412 4.619214 4.608379 4.789485 41 H 3.913687 3.807968 2.725464 3.871174 3.833161 42 H 5.362985 6.109019 5.433901 6.185453 6.093895 43 H 4.886544 5.066512 4.698362 5.102200 5.371728 44 H 2.733431 1.090361 2.190362 2.807747 4.226704 45 H 3.308980 1.090311 2.180513 2.762017 4.198777 46 H 6.023866 4.220624 2.781885 2.169544 1.092037 47 H 6.795312 4.715335 3.510895 2.171498 1.092344 48 H 5.800470 4.242358 2.824886 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227568 0.000000 21 C 4.716925 3.034767 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243123 5.748522 10.258709 6.749531 27 C 4.882186 7.240852 6.554884 10.498125 7.363964 28 C 6.137854 8.534727 7.908921 11.833946 8.745476 29 C 6.585748 8.991435 8.551317 12.879554 9.539211 30 C 5.874216 8.214203 7.955361 12.693982 9.079916 31 C 4.527826 6.848384 6.598257 11.451289 7.747348 32 H 6.812736 8.022391 7.120214 8.897862 7.200423 33 H 5.697669 7.608841 7.193523 11.235590 8.050077 34 H 2.452595 4.194872 3.175122 7.071900 3.772056 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489689 1.079781 2.208798 6.611418 2.940090 37 H 4.822885 2.753569 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686531 4.593561 2.150957 41 H 4.904085 7.143394 6.283381 9.740153 6.905392 42 H 7.650930 10.059240 9.629153 13.898191 10.611103 43 H 6.517835 8.773331 8.654935 13.585789 9.854569 44 H 3.356145 5.095505 4.951143 9.787917 6.059439 45 H 2.579628 3.931009 3.509174 8.029970 4.423483 46 H 2.771812 4.805733 4.202334 8.590447 5.102797 47 H 2.697413 4.501051 4.416714 9.468517 5.611704 48 H 3.440362 5.716474 5.412470 10.249622 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005827 9.042374 8.997994 7.904712 6.702562 27 C 8.678799 9.581032 9.337512 8.131726 7.056596 28 C 10.061996 10.964325 10.698007 9.472065 8.421359 29 C 10.818284 11.820302 11.680846 10.510357 9.378146 30 C 10.293811 11.396382 11.419522 10.343133 9.121284 31 C 8.937337 10.064353 10.147689 9.121945 7.867682 32 H 7.958786 8.392553 8.116820 7.367888 6.879460 33 H 9.047078 10.005578 10.068170 9.183624 8.136081 34 H 5.091479 5.978188 5.818181 4.709142 3.526684 35 H 6.793391 8.061472 8.385694 7.534678 6.162442 36 H 2.942655 4.262008 5.272422 5.281550 4.281338 37 H 1.084394 2.133392 3.385684 3.873435 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147630 40 H 3.395718 3.872731 3.390733 2.142424 1.083569 41 H 8.238908 9.026210 8.650757 7.392230 6.418944 42 H 11.896281 12.887150 12.719682 11.529544 10.419263 43 H 11.021475 12.176220 12.282707 11.252646 9.998053 44 H 6.996731 8.149095 8.469473 7.717622 6.493456 45 H 5.341763 6.429184 6.724716 6.024401 4.851699 46 H 6.461542 7.448699 7.319063 6.159407 4.927922 47 H 6.817039 7.974632 8.117516 7.145042 5.828659 48 H 7.844088 8.946224 8.938033 7.824642 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559234 5.492068 6.269225 7.036513 7.090090 33 H 3.050306 3.544706 3.919485 3.900486 3.445962 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758509 4.040212 4.998744 5.055822 4.099581 36 H 7.296776 8.316048 9.604893 10.031242 9.209534 37 H 8.304544 9.118234 10.487065 11.128984 10.480180 38 H 10.013692 10.597165 11.981342 12.807195 12.337557 39 H 8.131748 8.174317 9.461589 10.592673 10.567077 40 H 5.898169 6.137409 7.480427 8.486097 8.320247 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993141 4.928735 4.988024 4.059300 45 H 3.461363 4.469104 5.690037 6.121689 5.431062 46 H 3.332406 3.678424 4.770598 5.476014 5.248169 47 H 4.010132 4.742978 5.666651 5.989813 5.425337 48 H 2.668729 3.205898 3.956613 4.270785 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.399113 0.000000 33 H 2.983707 4.162756 0.000000 34 H 4.434741 5.026441 4.940818 0.000000 35 H 2.823937 7.125609 4.717492 3.490635 0.000000 36 H 7.846055 8.836558 8.537565 5.235120 5.212420 37 H 9.101530 8.416488 9.218523 5.621948 6.806310 38 H 10.990883 9.139053 10.837206 6.998902 8.928227 39 H 9.422374 7.415770 9.464005 4.995839 8.072155 40 H 7.124670 6.526415 7.564070 2.752206 5.623873 41 H 3.367027 5.154278 4.127995 3.169634 4.522691 42 H 3.386795 7.794827 4.662474 6.930414 6.063095 43 H 2.135611 7.882595 3.961376 6.556478 4.572285 44 H 2.821872 5.161067 2.695768 3.633808 2.562411 45 H 4.113932 4.605667 3.796517 2.540018 3.070416 46 H 4.258878 7.390186 6.180703 2.647523 3.061409 47 H 4.432542 8.586685 6.758143 3.888599 2.512406 48 H 3.076595 7.833210 5.640919 3.742585 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291902 4.957376 4.303541 0.000000 40 H 4.747523 4.298137 4.956575 2.472075 0.000000 41 H 8.219130 8.789847 10.064655 7.332337 5.455060 42 H 11.095166 12.212053 13.878551 11.571085 9.507508 43 H 9.719622 11.124156 13.085634 11.528976 9.238527 44 H 5.985573 7.000091 8.945256 8.242353 6.075993 45 H 4.836504 5.447463 7.241161 6.598959 4.561481 46 H 5.816594 6.899037 8.475629 6.380651 4.040584 47 H 5.393025 7.007447 8.908440 7.556039 5.157843 48 H 6.714297 8.125818 9.936716 8.085651 5.700140 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984982 4.539080 0.000000 45 H 4.538463 7.176859 6.087656 1.771928 0.000000 46 H 3.518059 6.435866 6.082581 4.762060 4.411479 47 H 4.911875 6.909238 6.005733 4.906638 4.853127 48 H 3.563943 5.171997 4.573555 4.424022 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720248185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295684060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2220 1097. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3672 3671. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001875 0.000001324 2 9 0.000000374 0.000001848 0.000001245 3 9 -0.000001489 -0.000000589 -0.000000741 4 8 -0.000000424 -0.000000067 -0.000000552 5 7 0.000001206 -0.000000353 0.000000185 6 7 0.000001423 -0.000000918 -0.000000374 7 7 0.000002496 -0.000001361 -0.000000452 8 7 -0.000000219 0.000000548 -0.000000055 9 7 0.000000101 -0.000003142 -0.000001866 10 6 0.000002249 -0.000001802 -0.000000741 11 6 0.000001675 -0.000000825 0.000000056 12 6 0.000001476 0.000000284 0.000000309 13 6 -0.000000366 0.000000295 0.000000145 14 6 -0.000000466 0.000001279 0.000000525 15 6 -0.000001626 0.000001089 0.000000489 16 6 -0.000000204 0.000001080 0.000000629 17 6 0.000000344 0.000001271 0.000000636 18 6 -0.000000057 0.000000334 0.000000590 19 6 -0.000000427 -0.000002376 -0.000001818 20 6 0.000000031 -0.000000333 -0.000000287 21 6 0.000000554 -0.000000414 -0.000000319 22 6 0.000000741 -0.000001232 -0.000000634 23 6 -0.000000004 -0.000001789 -0.000000985 24 6 -0.000000536 -0.000001747 -0.000000984 25 6 -0.000000854 -0.000000787 -0.000000582 26 6 -0.000000481 0.000000514 0.000000237 27 6 -0.000000991 0.000000005 -0.000000092 28 6 -0.000001220 0.000000132 -0.000000273 29 6 -0.000000752 0.000000626 0.000000432 30 6 -0.000000423 0.000001322 0.000000741 31 6 0.000000043 0.000001270 0.000000899 32 1 0.000002282 -0.000002447 -0.000000991 33 1 0.000001690 -0.000000018 0.000000375 34 1 -0.000000416 -0.000000550 0.000000034 35 1 -0.000000145 0.000001955 0.000001067 36 1 0.000000341 0.000001496 0.000000988 37 1 0.000000875 0.000000152 0.000000278 38 1 0.000000906 -0.000001151 -0.000000596 39 1 -0.000001091 -0.000002158 -0.000001566 40 1 -0.000001004 -0.000000906 -0.000000866 41 1 -0.000001066 -0.000000651 -0.000000631 42 1 -0.000000983 0.000000768 0.000000221 43 1 -0.000000070 0.000001877 0.000001167 44 1 0.000001360 0.000001061 0.000000891 45 1 0.000001247 0.000000164 0.000000445 46 1 -0.000002136 0.000000844 0.000000036 47 1 -0.000002082 0.000001918 0.000000820 48 1 -0.000001947 0.000001608 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000433 RMS 0.000000122 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 23 24 25 26 DE= 2.00D-11 DEPred=-1.52D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00238 0.00346 0.00536 0.00765 Eigenvalues --- 0.00965 0.01008 0.01209 0.01498 0.01823 Eigenvalues --- 0.01854 0.01930 0.02055 0.02112 0.02129 Eigenvalues --- 0.02153 0.02157 0.02177 0.02182 0.02208 Eigenvalues --- 0.02214 0.02222 0.02233 0.02243 0.02248 Eigenvalues --- 0.02263 0.02280 0.02315 0.02468 0.02529 Eigenvalues --- 0.02586 0.03025 0.03485 0.03807 0.04279 Eigenvalues --- 0.04604 0.05200 0.05341 0.05464 0.05582 Eigenvalues --- 0.05631 0.06153 0.06462 0.06808 0.06903 Eigenvalues --- 0.08083 0.08417 0.08449 0.09473 0.11394 Eigenvalues --- 0.13969 0.15089 0.15789 0.15915 0.15981 Eigenvalues --- 0.15996 0.15998 0.16002 0.16003 0.16007 Eigenvalues --- 0.16028 0.16048 0.16102 0.17229 0.18359 Eigenvalues --- 0.19238 0.19973 0.21458 0.21955 0.22043 Eigenvalues --- 0.22498 0.22946 0.23156 0.23620 0.24004 Eigenvalues --- 0.24289 0.24685 0.24909 0.24982 0.25016 Eigenvalues --- 0.25573 0.25869 0.26048 0.26767 0.27398 Eigenvalues --- 0.27730 0.29137 0.29878 0.30108 0.30952 Eigenvalues --- 0.32296 0.32956 0.33947 0.34553 0.34558 Eigenvalues --- 0.34630 0.34760 0.35078 0.35261 0.35298 Eigenvalues --- 0.35410 0.35502 0.35565 0.35590 0.35631 Eigenvalues --- 0.35847 0.35917 0.36052 0.36099 0.36872 Eigenvalues --- 0.38278 0.40099 0.40819 0.41990 0.42569 Eigenvalues --- 0.43054 0.43644 0.45214 0.45815 0.46114 Eigenvalues --- 0.46881 0.46897 0.47099 0.47149 0.47696 Eigenvalues --- 0.47978 0.48379 0.50254 0.51571 0.52649 Eigenvalues --- 0.52918 0.53346 0.54128 0.56104 0.59631 Eigenvalues --- 0.63456 0.67404 1.27721 Eigenvalue 1 is 1.62D-05 Eigenvector: D73 D65 D75 D74 D63 1 -0.33470 0.29994 -0.29832 -0.28843 0.28393 D66 D67 D64 D76 D68 1 0.27050 0.26649 0.25448 -0.25204 0.23704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.14220793D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19479 0.24535 0.42065 0.40387 -0.26466 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00001 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00001 -0.84827 D7 -2.94935 0.00000 0.00000 0.00000 0.00001 -2.94934 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08672 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08137 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06781 0.00000 0.00001 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.438993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927878 6.677468 2 9 0 -2.006627 10.812449 2.835602 3 9 0 2.412511 9.468883 0.000284 4 8 0 1.072998 8.393393 4.471689 5 7 0 1.117131 11.170062 5.084221 6 7 0 2.152196 10.906948 5.913861 7 7 0 2.698802 12.551877 4.461744 8 7 0 -0.511449 7.358163 6.486302 9 7 0 3.789843 4.281532 11.978325 10 6 0 3.071485 11.760120 5.502082 11 6 0 1.463159 12.146059 4.227230 12 6 0 -0.104856 10.396222 5.145464 13 6 0 -0.064422 9.169048 4.193659 14 6 0 -1.365213 8.319587 4.372330 15 6 0 -1.373909 7.104404 3.433678 16 6 0 -1.499463 7.859424 5.800518 17 6 0 -2.209277 7.235716 8.040681 18 6 0 -0.890992 7.007051 7.765405 19 6 0 2.997827 4.743902 11.268242 20 6 0 0.109623 6.428802 8.681405 21 6 0 -0.108404 6.398273 10.064248 22 6 0 0.832823 5.843358 10.916334 23 6 0 2.017456 5.315863 10.389506 24 6 0 2.251176 5.348584 9.010400 25 6 0 1.300479 5.902328 8.167272 26 6 0 0.062711 9.652298 2.751562 27 6 0 1.188254 9.325194 1.997439 28 6 0 1.313656 9.799298 0.701844 29 6 0 0.353468 10.599914 0.105923 30 6 0 -0.775091 10.932390 0.846876 31 6 0 -0.898893 10.457695 2.141350 32 1 0 4.042809 11.817569 5.972665 33 1 0 0.793123 12.525570 3.469305 34 1 0 0.904155 7.946039 5.320585 35 1 0 -2.219742 8.957258 4.136007 36 1 0 -2.757803 7.022138 8.945905 37 1 0 -1.011539 6.825414 10.485920 38 1 0 0.658252 5.825201 11.985890 39 1 0 3.169826 4.940011 8.605225 40 1 0 1.475241 5.923952 7.098108 41 1 0 1.961449 8.705068 2.430504 42 1 0 0.486038 10.953348 -0.909334 43 1 0 -1.558322 11.555698 0.432439 44 1 0 -0.946323 11.045111 4.901000 45 1 0 -0.210019 10.061572 6.177806 46 1 0 -0.494856 6.482312 3.614820 47 1 0 -2.270621 6.503207 3.600061 48 1 0 -1.365134 7.426825 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904428 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649051 4.244137 4.790035 0.000000 5 N 5.471977 3.865493 5.515292 2.843771 0.000000 6 N 5.994159 5.174980 6.091485 3.092327 1.352365 7 N 7.660695 5.273614 5.430603 4.465012 2.190564 8 N 2.553176 5.243592 7.421126 2.764207 4.375921 9 N 9.348823 12.642837 13.125514 8.979880 10.105637 10 C 7.269412 5.813382 5.996149 4.048520 2.083813 11 C 6.607054 3.969202 5.092703 3.780805 1.344150 12 C 4.096406 3.020835 5.802584 2.419222 1.447699 13 C 4.035564 2.883963 4.879498 1.404516 2.488620 14 C 2.848939 2.997884 5.891254 2.441350 3.846301 15 C 3.717716 3.808888 5.631690 2.954033 5.045706 16 C 1.733226 4.215246 7.178902 2.944226 4.280184 17 C 1.717993 6.318777 9.539180 4.985103 5.940095 18 C 2.539594 6.326820 8.790385 4.077716 5.343404 19 C 8.191562 11.531749 12.232535 7.950905 9.114530 20 C 3.986054 7.607121 9.481944 4.744409 6.036088 21 C 4.704282 8.679949 10.819752 6.054166 7.005182 22 C 6.078598 9.902150 11.610341 6.934971 7.903680 23 C 6.760584 10.171881 11.195517 6.736747 7.951621 24 C 6.292507 9.279593 9.908839 5.590963 7.112704 25 C 4.975485 7.966991 8.980904 4.462566 6.106378 26 C 5.265274 2.373851 3.622808 2.358889 2.976022 27 C 6.429401 3.622389 2.346930 2.646403 3.596780 28 C 7.599783 4.074761 1.344932 4.030659 4.595960 29 C 7.843669 3.614742 2.351606 4.944326 5.068698 30 C 6.923985 2.342242 3.608237 4.795957 4.646728 31 C 5.600107 1.354588 4.065380 3.685128 3.637624 32 H 8.070169 6.888186 6.621446 4.774693 3.125411 33 H 6.764986 3.342897 4.898966 4.261219 2.133151 34 H 4.126558 4.781642 5.735835 0.974300 3.239685 35 H 2.848933 2.275567 6.230869 3.357493 4.114649 36 H 2.453863 7.229560 10.618044 6.047643 6.865347 37 H 4.432326 8.684125 11.342867 6.555519 7.251590 38 H 6.777277 10.756486 12.649450 7.951782 8.741346 39 H 7.114967 9.724697 9.753421 5.780022 7.444767 40 H 4.914969 7.361370 7.989000 3.627398 5.630778 41 H 6.571627 4.511184 2.587053 2.247870 3.719043 42 H 8.877839 4.500864 2.596602 5.987762 6.030584 43 H 7.363387 2.555110 4.506558 5.765375 5.380133 44 H 4.130551 2.333291 6.146811 3.360591 2.075338 45 H 3.542137 3.868067 6.737264 2.709205 2.045973 46 H 4.208288 4.652173 5.516998 2.616222 5.170362 47 H 3.467248 4.384479 6.609490 3.938569 5.954758 48 H 4.613255 3.474540 4.914455 3.348390 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473988 6.432668 0.000000 9 N 9.129936 11.228889 7.624244 0.000000 10 C 1.320060 1.359439 5.760498 9.919024 0.000000 11 C 2.203382 1.321551 5.650348 11.284667 2.088278 12 C 2.438351 3.602058 3.345589 9.962233 3.475131 13 C 3.300422 4.376164 2.955562 9.967155 4.273118 14 C 4.630650 5.868261 2.474293 10.036516 5.726945 15 C 5.748396 6.878870 3.182254 10.375159 6.761325 16 C 4.757611 6.437147 1.302971 8.885008 6.016483 17 C 6.084714 8.072149 2.305148 7.760263 7.402781 18 C 5.281894 7.385519 1.379651 6.862023 6.589046 19 C 8.207778 10.362543 6.482001 1.159868 9.081924 20 C 5.646697 7.874099 2.463315 5.387436 6.877767 21 C 6.531781 8.782670 3.726329 4.831213 7.724924 22 C 7.239159 9.494621 4.871026 3.508717 8.326693 23 C 7.163085 9.378832 5.079504 2.595292 8.156368 24 C 6.363471 8.531007 4.247538 3.509227 7.354523 25 C 5.554233 7.739687 2.868484 4.831980 6.674836 26 C 3.992521 4.275659 4.420520 11.307952 4.589226 27 C 4.332377 4.331979 5.187301 11.481502 4.664542 28 C 5.393992 4.861293 6.538356 12.795947 5.475132 29 C 6.087843 5.318263 7.208763 13.881086 6.152416 30 C 5.851836 5.268580 6.681895 13.747061 6.095262 31 C 4.872659 4.765841 5.351244 12.525785 5.362344 32 H 2.099311 2.151382 6.394638 9.639698 1.080842 33 H 3.231543 2.148776 6.124236 12.220798 3.147861 34 H 3.267501 5.017182 1.925728 8.129040 4.390613 35 H 5.106456 6.100776 3.316512 10.930667 6.141602 36 H 6.956517 8.969964 3.347935 7.718689 8.263715 37 H 6.897236 9.102181 4.065816 5.634881 8.115483 38 H 8.057639 10.296833 5.827833 3.491394 9.115192 39 H 6.624450 8.679332 4.887646 3.492251 7.493534 40 H 5.166329 7.237189 2.525511 5.645480 6.257488 41 H 4.125340 4.412206 4.937497 10.680429 4.472148 42 H 7.023833 6.024957 8.283463 14.883548 6.960005 43 H 6.650924 5.945652 7.440732 14.656869 6.868637 44 H 3.262790 3.968655 4.036816 10.875008 4.124963 45 H 2.522773 4.196156 2.737600 9.113385 3.756319 46 H 5.645341 6.910597 3.002132 9.651440 6.643478 47 H 6.656419 7.875537 3.486549 10.576407 7.732459 48 H 6.074511 6.861006 4.184768 11.331396 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346226 1.553552 0.000000 14 C 4.760529 2.549245 1.563830 0.000000 15 C 5.839261 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968058 2.521201 1.506484 2.487519 17 C 7.220849 4.774899 4.810171 3.917144 4.683969 18 C 6.668592 4.355293 4.256150 3.668868 4.359649 19 C 10.330681 8.891780 8.888701 8.909278 9.277092 20 C 7.372840 5.318768 5.261093 4.931363 5.495083 21 C 8.341320 6.338614 6.491759 6.137503 6.787089 22 C 9.212246 7.410178 7.553782 7.333966 7.902534 23 C 9.215881 7.603567 7.587474 7.528029 7.942530 24 C 8.348973 6.779916 6.569546 6.589144 6.879242 25 C 7.384753 5.594763 5.322031 5.229784 5.568146 26 C 3.218338 2.512423 1.526217 2.538104 3.003485 27 C 3.606221 3.567814 2.533173 3.629262 3.682305 28 C 4.237687 4.702580 3.806454 4.778949 4.684909 29 C 4.539510 5.064437 4.351046 5.133808 5.126049 30 C 4.231968 4.383441 3.849076 4.427619 4.658713 31 C 3.575019 3.107889 2.562991 3.125097 3.624957 32 H 3.131939 4.461795 5.200854 6.636539 7.615853 33 H 1.080476 2.854820 3.539253 4.812916 5.838350 34 H 4.375853 2.655592 1.924540 2.487721 3.075442 35 H 4.872426 2.749976 2.166467 1.092105 2.154476 36 H 8.144752 5.732881 5.869187 4.953814 5.683888 37 H 8.579312 6.487928 6.781017 6.303461 7.067055 38 H 10.039816 8.262444 8.510136 8.263332 8.882925 39 H 8.602713 7.243184 6.914262 7.064383 7.216302 40 H 6.852496 5.129398 4.619203 4.608374 4.789485 41 H 3.913686 3.807969 2.725463 3.871171 3.833158 42 H 5.362986 6.109021 5.433901 6.185451 6.093893 43 H 4.886544 5.066513 4.698362 5.102200 5.371728 44 H 2.733433 1.090361 2.190364 2.807747 4.226705 45 H 3.308981 1.090311 2.180513 2.762015 4.198776 46 H 6.023861 4.220623 2.781884 2.169544 1.092036 47 H 6.795311 4.715334 3.510895 2.171498 1.092344 48 H 5.800468 4.242358 2.824887 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613639 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716926 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538497 4.939359 3.764803 2.453768 2.421024 25 C 4.155890 3.756639 2.486856 3.720074 1.399873 26 C 3.866642 6.243122 5.748522 10.258708 6.749530 27 C 4.882184 7.240850 6.554883 10.498123 7.363962 28 C 6.137853 8.534726 7.908920 11.833944 8.745475 29 C 6.585746 8.991433 8.551316 12.879552 9.539210 30 C 5.874215 8.214202 7.955361 12.693981 9.079915 31 C 4.527826 6.848384 6.598257 11.451288 7.747348 32 H 6.812733 8.022384 7.120210 8.897858 7.200419 33 H 5.697668 7.608839 7.193523 11.235590 8.050077 34 H 2.452594 4.194870 3.175121 7.071899 3.772055 35 H 2.120057 4.267353 4.329136 9.790004 5.699094 36 H 3.489688 1.079781 2.208799 6.611420 2.940092 37 H 4.822887 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675414 3.403667 39 H 6.179936 5.875689 4.633378 2.675762 3.403989 40 H 3.778711 4.023039 2.686530 4.593561 2.150956 41 H 4.904083 7.143391 6.283379 9.740150 6.905390 42 H 7.650928 10.059239 9.629152 13.898189 10.611102 43 H 6.517835 8.773330 8.654935 13.585789 9.854569 44 H 3.356144 5.095502 4.951142 9.787917 6.059439 45 H 2.579626 3.931005 3.509173 8.029971 4.423483 46 H 2.771813 4.805737 4.202336 8.590447 5.102797 47 H 2.697410 4.501049 4.416710 9.468511 5.611698 48 H 3.440360 5.716473 5.412470 10.249622 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042378 8.997993 7.904707 6.702556 27 C 8.678801 9.581034 9.337511 8.131719 7.056590 28 C 10.061999 10.964327 10.698005 9.472059 8.421352 29 C 10.818287 11.820304 11.680844 10.510351 9.378139 30 C 10.293815 11.396386 11.419522 10.343128 9.121278 31 C 8.937342 10.064357 10.147689 9.121940 7.867677 32 H 7.958793 8.392560 8.116817 7.367873 6.879444 33 H 9.047087 10.005587 10.068170 9.183615 8.136070 34 H 5.091482 5.978190 5.818180 4.709137 3.526677 35 H 6.793393 8.061474 8.385694 7.534676 6.162439 36 H 2.942654 4.262007 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238910 9.026211 8.650755 7.392223 6.418936 42 H 11.896284 12.887152 12.719680 11.529537 10.419256 43 H 11.021480 12.176225 12.282707 11.252642 9.998048 44 H 6.996738 8.149101 8.469473 7.717616 6.493449 45 H 5.341771 6.429191 6.724717 6.024395 4.851690 46 H 6.461542 7.448698 7.319063 6.159409 4.927924 47 H 6.817031 7.974624 8.117510 7.145039 5.828656 48 H 7.844087 8.946223 8.938033 7.824643 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559234 5.492071 6.269230 7.036518 7.090093 33 H 3.050303 3.544704 3.919484 3.900485 3.445961 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758506 4.040208 4.998741 5.055819 4.099578 36 H 7.296775 8.316046 9.604892 10.031240 9.209533 37 H 8.304552 9.118240 10.487071 11.128991 10.480187 38 H 10.013698 10.597170 11.981347 12.807200 12.337563 39 H 8.131739 8.174307 9.461578 10.592662 10.567069 40 H 5.898158 6.137397 7.480415 8.486085 8.320237 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752846 3.993144 4.928739 4.988027 4.059304 45 H 3.461363 4.469104 5.690038 6.121690 5.431062 46 H 3.332402 3.678418 4.770591 5.476007 5.248165 47 H 4.010133 4.742976 5.666650 5.989813 5.425339 48 H 2.668730 3.205898 3.956613 4.270784 3.875398 31 32 33 34 35 31 C 0.000000 32 H 6.399113 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026441 4.940817 0.000000 35 H 2.823935 7.125605 4.717488 3.490634 0.000000 36 H 7.846054 8.836551 8.537563 5.235119 5.212420 37 H 9.101538 8.416503 9.218539 5.621954 6.806314 38 H 10.990889 9.139068 10.837220 6.998907 8.928230 39 H 9.422366 7.415745 9.463989 4.995830 8.072151 40 H 7.124660 6.526388 7.564050 2.752192 5.623868 41 H 3.367027 5.154282 4.127993 3.169632 4.522687 42 H 3.386795 7.794833 4.662474 6.930413 6.063092 43 H 2.135611 7.882598 3.961376 6.556478 4.572284 44 H 2.821874 5.161066 2.695771 3.633810 2.562410 45 H 4.113932 4.605665 3.796518 2.540018 3.070414 46 H 4.258876 7.390183 6.180698 2.647520 3.061408 47 H 4.432545 8.586682 6.758142 3.888595 2.512408 48 H 3.076595 7.833211 5.640917 3.742586 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291907 4.957376 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789851 10.064658 7.332326 5.455047 42 H 11.095164 12.212060 13.878557 11.571075 9.507496 43 H 9.719621 11.124164 13.085641 11.528968 9.238517 44 H 5.985569 7.000102 8.945266 8.242343 6.075980 45 H 4.836501 5.447477 7.241172 6.598947 4.561465 46 H 5.816598 6.899036 8.475627 6.380652 4.040587 47 H 5.393022 7.007436 8.908430 7.556038 5.157844 48 H 6.714296 8.125816 9.936714 8.085652 5.700142 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984986 4.539083 0.000000 45 H 4.538463 7.176860 6.087657 1.771927 0.000000 46 H 3.518052 6.435859 6.082577 4.762060 4.411477 47 H 4.911871 6.909238 6.005736 4.906639 4.853125 48 H 3.563944 5.171995 4.573553 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723046096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298481839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000013 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2974 2771. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001959 0.000001116 2 9 0.000000496 0.000001738 0.000001109 3 9 -0.000001355 -0.000000638 -0.000000871 4 8 -0.000000358 -0.000000688 0.000000023 5 7 0.000001583 -0.000000092 -0.000000194 6 7 0.000001861 -0.000001115 -0.000000344 7 7 0.000002395 -0.000001272 -0.000000374 8 7 -0.000000619 0.000000532 0.000000249 9 7 -0.000000206 -0.000002994 -0.000002102 10 6 0.000002066 -0.000001876 -0.000000575 11 6 0.000001559 -0.000000841 0.000000289 12 6 0.000000765 -0.000000127 0.000000433 13 6 -0.000000448 0.000000983 -0.000000003 14 6 -0.000000601 0.000001151 0.000000794 15 6 -0.000001595 0.000001535 0.000000571 16 6 0.000000042 0.000001130 0.000000715 17 6 0.000000084 0.000001252 0.000000648 18 6 0.000000180 0.000000422 0.000000132 19 6 0.000000177 -0.000002711 -0.000001324 20 6 0.000000004 -0.000000316 -0.000000060 21 6 0.000000494 -0.000000419 -0.000000234 22 6 0.000000641 -0.000001042 -0.000000639 23 6 -0.000000265 -0.000001611 -0.000001197 24 6 -0.000000629 -0.000001756 -0.000001181 25 6 -0.000000563 -0.000001005 -0.000000731 26 6 -0.000000494 0.000000471 0.000000374 27 6 -0.000000750 -0.000000115 -0.000000342 28 6 -0.000001417 0.000000080 0.000000242 29 6 -0.000000771 0.000000747 0.000000077 30 6 -0.000000257 0.000001323 0.000000777 31 6 -0.000000169 0.000001315 0.000001080 32 1 0.000002340 -0.000002371 -0.000001081 33 1 0.000001751 -0.000000011 0.000000315 34 1 -0.000000288 -0.000000216 -0.000000472 35 1 -0.000000337 0.000001879 0.000001085 36 1 0.000000488 0.000001503 0.000001028 37 1 0.000000957 0.000000200 0.000000341 38 1 0.000000920 -0.000001070 -0.000000467 39 1 -0.000001030 -0.000002286 -0.000001635 40 1 -0.000001021 -0.000000998 -0.000000781 41 1 -0.000001093 -0.000000595 -0.000000680 42 1 -0.000001056 0.000000805 0.000000301 43 1 -0.000000093 0.000001912 0.000001151 44 1 0.000001427 0.000000963 0.000000760 45 1 0.000001336 0.000000258 0.000000445 46 1 -0.000002113 0.000000736 0.000000010 47 1 -0.000002092 0.000001842 0.000000737 48 1 -0.000001933 0.000001425 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002994 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000368 RMS 0.000000084 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 23 24 25 26 27 DE= -8.69D-11 DEPred=-1.44D-11 R= 6.04D+00 Trust test= 6.04D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00211 0.00299 0.00373 0.00534 Eigenvalues --- 0.00885 0.00974 0.01295 0.01550 0.01750 Eigenvalues --- 0.01926 0.01974 0.01999 0.02095 0.02110 Eigenvalues --- 0.02155 0.02172 0.02180 0.02207 0.02210 Eigenvalues --- 0.02220 0.02229 0.02240 0.02244 0.02257 Eigenvalues --- 0.02274 0.02288 0.02348 0.02453 0.02488 Eigenvalues --- 0.02724 0.02975 0.03662 0.04315 0.04472 Eigenvalues --- 0.04938 0.05130 0.05503 0.05578 0.05645 Eigenvalues --- 0.05888 0.06367 0.06612 0.06803 0.07161 Eigenvalues --- 0.07693 0.08371 0.08606 0.09567 0.11665 Eigenvalues --- 0.14078 0.15430 0.15549 0.15833 0.15985 Eigenvalues --- 0.15996 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16019 0.16031 0.16139 0.18042 0.18515 Eigenvalues --- 0.19165 0.19445 0.21378 0.22060 0.22191 Eigenvalues --- 0.22868 0.22904 0.23208 0.23515 0.23957 Eigenvalues --- 0.24112 0.24699 0.24788 0.24954 0.25039 Eigenvalues --- 0.25305 0.25785 0.25982 0.26336 0.27168 Eigenvalues --- 0.28695 0.29116 0.29604 0.30693 0.31205 Eigenvalues --- 0.32255 0.33380 0.34200 0.34527 0.34604 Eigenvalues --- 0.34624 0.34748 0.35057 0.35174 0.35404 Eigenvalues --- 0.35503 0.35536 0.35564 0.35582 0.35646 Eigenvalues --- 0.35876 0.35948 0.36032 0.36267 0.37777 Eigenvalues --- 0.38492 0.40221 0.40724 0.42285 0.42677 Eigenvalues --- 0.43046 0.43737 0.45079 0.45714 0.46262 Eigenvalues --- 0.46908 0.46958 0.47029 0.47173 0.47726 Eigenvalues --- 0.47991 0.48086 0.48603 0.50736 0.52238 Eigenvalues --- 0.53259 0.53516 0.54078 0.55763 0.59651 Eigenvalues --- 0.62449 0.67487 1.28011 Eigenvalue 1 is 7.07D-05 Eigenvector: D67 D63 D65 D76 D75 1 0.34438 0.33714 0.33459 -0.32336 -0.24338 D74 D27 D18 D68 D2 1 -0.23045 0.17940 0.17091 0.16992 -0.16493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.07375590D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17637 0.12668 0.23256 0.08873 0.37566 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.215360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927856 6.677459 2 9 0 -2.006627 10.812451 2.835602 3 9 0 2.412511 9.468887 0.000284 4 8 0 1.072995 8.393391 4.471685 5 7 0 1.117133 11.170058 5.084223 6 7 0 2.152193 10.906944 5.913868 7 7 0 2.698808 12.551870 4.461752 8 7 0 -0.511447 7.358167 6.486302 9 7 0 3.789848 4.281548 11.978331 10 6 0 3.071485 11.760114 5.502092 11 6 0 1.463166 12.146054 4.227233 12 6 0 -0.104856 10.396220 5.145463 13 6 0 -0.064424 9.169047 4.193657 14 6 0 -1.365215 8.319588 4.372329 15 6 0 -1.373917 7.104407 3.433674 16 6 0 -1.499463 7.859421 5.800516 17 6 0 -2.209280 7.235697 8.040673 18 6 0 -0.890991 7.007045 7.765402 19 6 0 2.997831 4.743913 11.268247 20 6 0 0.109625 6.428801 8.681404 21 6 0 -0.108397 6.398287 10.064247 22 6 0 0.832831 5.843376 10.916336 23 6 0 2.017459 5.315870 10.389509 24 6 0 2.251174 5.348576 9.010401 25 6 0 1.300476 5.902316 8.167272 26 6 0 0.062709 9.652298 2.751561 27 6 0 1.188252 9.325195 1.997437 28 6 0 1.313656 9.799302 0.701844 29 6 0 0.353469 10.599919 0.105924 30 6 0 -0.775090 10.932395 0.846877 31 6 0 -0.898893 10.457698 2.141351 32 1 0 4.042808 11.817563 5.972679 33 1 0 0.793133 12.525563 3.469303 34 1 0 0.904155 7.946041 5.320585 35 1 0 -2.219743 8.957262 4.136010 36 1 0 -2.757806 7.022109 8.945894 37 1 0 -1.011529 6.825437 10.485918 38 1 0 0.658264 5.825231 11.985892 39 1 0 3.169820 4.939995 8.605227 40 1 0 1.475234 5.923930 7.098107 41 1 0 1.961448 8.705069 2.430502 42 1 0 0.486039 10.953355 -0.909333 43 1 0 -1.558320 11.555704 0.432441 44 1 0 -0.946321 11.045113 4.900997 45 1 0 -0.210022 10.061571 6.177804 46 1 0 -0.494866 6.482312 3.614813 47 1 0 -2.270631 6.503212 3.600058 48 1 0 -1.365143 7.426830 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904437 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649052 4.244137 4.790034 0.000000 5 N 5.471989 3.865496 5.515290 2.843771 0.000000 6 N 5.994167 5.174982 6.091490 3.092330 1.352365 7 N 7.660707 5.273620 5.430603 4.465011 2.190564 8 N 2.553176 5.243591 7.421125 2.764204 4.375912 9 N 9.348824 12.642837 13.125516 8.979882 10.105628 10 C 7.269422 5.813386 5.996154 4.048522 2.083812 11 C 6.607068 3.969206 5.092698 3.780803 1.344150 12 C 4.096418 3.020834 5.802582 2.419222 1.447699 13 C 4.035568 2.883964 4.879498 1.404516 2.488620 14 C 2.848938 2.997884 5.891255 2.441350 3.846300 15 C 3.717704 3.808885 5.631694 2.954035 5.045707 16 C 1.733226 4.215249 7.178901 2.944225 4.280183 17 C 1.717993 6.318782 9.539180 4.985104 5.940103 18 C 2.539594 6.326823 8.790384 4.077716 5.343403 19 C 8.191563 11.531750 12.232537 7.950907 9.114522 20 C 3.986055 7.607122 9.481944 4.744410 6.036083 21 C 4.704283 8.679945 10.819747 6.054162 7.005167 22 C 6.078599 9.902146 11.610337 6.934968 7.903664 23 C 6.760584 10.171882 11.195518 6.736748 7.951614 24 C 6.292506 9.279599 9.908845 5.590970 7.112706 25 C 4.975484 7.966998 8.980910 4.462573 6.106382 26 C 5.265277 2.373851 3.622808 2.358888 2.976023 27 C 6.429402 3.622389 2.346930 2.646403 3.596779 28 C 7.599785 4.074761 1.344932 4.030658 4.595959 29 C 7.843673 3.614742 2.351606 4.944326 5.068698 30 C 6.923990 2.342242 3.608237 4.795956 4.646729 31 C 5.600112 1.354588 4.065380 3.685128 3.637625 32 H 8.070177 6.888191 6.621454 4.774696 3.125411 33 H 6.765001 3.342901 4.898954 4.261213 2.133151 34 H 4.126560 4.781642 5.735835 0.974300 3.239677 35 H 2.848933 2.275567 6.230872 3.357492 4.114646 36 H 2.453863 7.229567 10.618044 6.047644 6.865358 37 H 4.432327 8.684115 11.342858 6.555511 7.251569 38 H 6.777279 10.756478 12.649444 7.951777 8.741326 39 H 7.114966 9.724707 9.753432 5.780033 7.444776 40 H 4.914967 7.361382 7.989012 3.627413 5.630793 41 H 6.571628 4.511184 2.587052 2.247870 3.719042 42 H 8.877843 4.500863 2.596602 5.987762 6.030584 43 H 7.363394 2.555110 4.506558 5.765374 5.380134 44 H 4.130570 2.333289 6.146806 3.360592 2.075337 45 H 3.542149 3.868065 6.737263 2.709207 2.045973 46 H 4.208276 4.652172 5.517001 2.616227 5.170365 47 H 3.467230 4.384476 6.609495 3.938572 5.954758 48 H 4.613245 3.474536 4.914461 3.348393 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473977 6.432658 0.000000 9 N 9.129923 11.228872 7.624245 0.000000 10 C 1.320060 1.359439 5.760487 9.919006 0.000000 11 C 2.203382 1.321551 5.650340 11.284655 2.088278 12 C 2.438351 3.602058 3.345584 9.962230 3.475131 13 C 3.300424 4.376165 2.955560 9.967156 4.273121 14 C 4.630649 5.868262 2.474294 10.036519 5.726945 15 C 5.748399 6.878873 3.182260 10.375170 6.761328 16 C 4.757609 6.437147 1.302971 8.885009 6.016481 17 C 6.084719 8.072156 2.305148 7.760263 7.402785 18 C 5.281889 7.385516 1.379651 6.862024 6.589041 19 C 8.207766 10.362528 6.482002 1.159868 9.081907 20 C 5.646689 7.874091 2.463316 5.387436 6.877757 21 C 6.531761 8.782650 3.726327 4.831213 7.724902 22 C 7.239138 9.494599 4.871024 3.508717 8.326668 23 C 7.163073 9.378818 5.079505 2.595292 8.156353 24 C 6.363471 8.531005 4.247542 3.509227 7.354521 25 C 5.554237 7.739688 2.868489 4.831981 6.674837 26 C 3.992526 4.275662 4.420518 11.307954 4.589231 27 C 4.332383 4.331981 5.187300 11.481503 4.664547 28 C 5.393997 4.861295 6.538355 12.795949 5.475137 29 C 6.087847 5.318267 7.208762 13.881087 6.152422 30 C 5.851840 5.268585 6.681895 13.747061 6.095267 31 C 4.872662 4.765845 5.351243 12.525786 5.362348 32 H 2.099312 2.151382 6.394627 9.639676 1.080842 33 H 3.231543 2.148777 6.124230 12.220787 3.147861 34 H 3.267495 5.017174 1.925726 8.129042 4.390606 35 H 5.106453 6.100776 3.316512 10.930668 6.141601 36 H 6.956524 8.969974 3.347934 7.718687 8.263723 37 H 6.897208 9.102155 4.065811 5.634882 8.115453 38 H 8.057612 10.296804 5.827831 3.491394 9.115160 39 H 6.624459 8.679337 4.887650 3.492252 7.493541 40 H 5.166345 7.237202 2.525518 5.645480 6.257502 41 H 4.125346 4.412206 4.937495 10.680432 4.472153 42 H 7.023837 6.024960 8.283463 14.883550 6.960011 43 H 6.650928 5.945657 7.440732 14.656870 6.868642 44 H 3.262788 3.968655 4.036815 10.875007 4.124962 45 H 2.522772 4.196155 2.737594 9.113382 3.756318 46 H 5.645347 6.910601 3.002140 9.651455 6.643485 47 H 6.656421 7.875539 3.486557 10.576421 7.732462 48 H 6.074516 6.861010 4.184774 11.331408 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346226 1.553552 0.000000 14 C 4.760529 2.549243 1.563829 0.000000 15 C 5.839261 3.921322 2.560290 1.535517 0.000000 16 C 5.443125 2.968059 2.521201 1.506484 2.487518 17 C 7.220858 4.774908 4.810175 3.917144 4.683963 18 C 6.668591 4.355295 4.256151 3.668869 4.359651 19 C 10.330671 8.891778 8.888702 8.909282 9.277102 20 C 7.372834 5.318768 5.261093 4.931364 5.495089 21 C 8.341305 6.338605 6.491754 6.137501 6.787094 22 C 9.212229 7.410170 7.553778 7.333966 7.902541 23 C 9.215872 7.603564 7.587475 7.528031 7.942539 24 C 8.348974 6.779922 6.569552 6.589150 6.879252 25 C 7.384757 5.594770 5.322038 5.229790 5.568154 26 C 3.218338 2.512422 1.526217 2.538104 3.003485 27 C 3.606218 3.567813 2.533172 3.629263 3.682307 28 C 4.237684 4.702578 3.806453 4.778950 4.684912 29 C 4.539509 5.064436 4.351045 5.133809 5.126050 30 C 4.231969 4.383439 3.849075 4.427620 4.658713 31 C 3.575021 3.107888 2.562991 3.125097 3.624956 32 H 3.131939 4.461796 5.200856 6.636540 7.615858 33 H 1.080476 2.854820 3.539250 4.812915 5.838348 34 H 4.375845 2.655588 1.924540 2.487724 3.075450 35 H 4.872426 2.749971 2.166466 1.092105 2.154476 36 H 8.144764 5.732892 5.869191 4.953813 5.683880 37 H 8.579290 6.487913 6.781007 6.303456 7.067057 38 H 10.039794 8.262431 8.510129 8.263330 8.882932 39 H 8.602720 7.243194 6.914272 7.064391 7.216313 40 H 6.852510 5.129414 4.619216 4.608383 4.789494 41 H 3.913682 3.807968 2.725463 3.871172 3.833161 42 H 5.362985 6.109019 5.433900 6.185452 6.093894 43 H 4.886546 5.066512 4.698362 5.102201 5.371727 44 H 2.733433 1.090361 2.190364 2.807748 4.226705 45 H 3.308981 1.090311 2.180513 2.762013 4.198776 46 H 6.023863 4.220625 2.781886 2.169544 1.092036 47 H 6.795311 4.715333 3.510895 2.171498 1.092344 48 H 5.800469 4.242357 2.824888 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034768 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316427 5.202700 4.266743 1.435425 2.792144 24 C 5.538500 4.939357 3.764804 2.453768 2.421024 25 C 4.155893 3.756636 2.486856 3.720075 1.399873 26 C 3.866642 6.243125 5.748522 10.258709 6.749531 27 C 4.882184 7.240851 6.554882 10.498125 7.363962 28 C 6.137853 8.534727 7.908920 11.833945 8.745475 29 C 6.585747 8.991436 8.551317 12.879554 9.539210 30 C 5.874217 8.214206 7.955362 12.693982 9.079916 31 C 4.527827 6.848388 6.598258 11.451289 7.747349 32 H 6.812730 8.022387 7.120204 8.897838 7.200407 33 H 5.697669 7.608850 7.193523 11.235581 8.050073 34 H 2.452595 4.194872 3.175121 7.071900 3.772055 35 H 2.120057 4.267352 4.329135 9.790005 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940091 37 H 4.822883 2.753569 2.729235 4.584730 2.161152 38 H 6.859489 5.077103 4.648593 2.675413 3.403667 39 H 6.179940 5.875686 4.633378 2.675762 3.403989 40 H 3.778716 4.023034 2.686530 4.593561 2.150956 41 H 4.904082 7.143392 6.283378 9.740152 6.905390 42 H 7.650929 10.059241 9.629153 13.898191 10.611103 43 H 6.517838 8.773336 8.654937 13.585790 9.854571 44 H 3.356149 5.095516 4.951148 9.787917 6.059442 45 H 2.579626 3.931015 3.509175 8.029969 4.423482 46 H 2.771812 4.805730 4.202338 8.590460 5.102805 47 H 2.697410 4.501040 4.416712 9.468524 5.611705 48 H 3.440360 5.716468 5.412471 10.249633 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005826 9.042374 8.997994 7.904713 6.702563 27 C 8.678797 9.581030 9.337512 8.131726 7.056596 28 C 10.061994 10.964323 10.698007 9.472065 8.421359 29 C 10.818282 11.820300 11.680845 10.510357 9.378146 30 C 10.293810 11.396382 11.419523 10.343135 9.121285 31 C 8.937337 10.064353 10.147690 9.121946 7.867684 32 H 7.958767 8.392532 8.116799 7.367869 6.879444 33 H 9.047074 10.005573 10.068162 9.183615 8.136074 34 H 5.091477 5.978186 5.818181 4.709143 3.526685 35 H 6.793389 8.061471 8.385694 7.534680 6.162443 36 H 2.942658 4.262010 5.272422 5.281549 4.281337 37 H 1.084394 2.133393 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026208 8.650757 7.392230 6.418943 42 H 11.896279 12.887148 12.719682 11.529544 10.419263 43 H 11.021476 12.176221 12.282708 11.252648 9.998056 44 H 6.996732 8.149095 8.469473 7.717623 6.493459 45 H 5.341761 6.429182 6.724716 6.024401 4.851699 46 H 6.461550 7.448708 7.319076 6.159421 4.927934 47 H 6.817039 7.974634 8.117521 7.145049 5.828664 48 H 7.844091 8.946229 8.938042 7.824653 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559241 5.492079 6.269238 7.036526 7.090099 33 H 3.050299 3.544695 3.919474 3.900478 3.445958 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758507 4.040210 4.998743 5.055822 4.099581 36 H 7.296778 8.316047 9.604893 10.031243 9.209538 37 H 8.304542 9.118231 10.487062 11.128981 10.480177 38 H 10.013691 10.597163 11.981340 12.807193 12.337556 39 H 8.131749 8.174318 9.461589 10.592673 10.567079 40 H 5.898171 6.137409 7.480427 8.486098 8.320250 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993141 4.928734 4.988023 4.059299 45 H 3.461362 4.469104 5.690037 6.121689 5.431061 46 H 3.332403 3.678421 4.770594 5.476008 5.248165 47 H 4.010133 4.742979 5.666654 5.989815 5.425339 48 H 2.668731 3.205902 3.956617 4.270786 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399119 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026434 4.940808 0.000000 35 H 2.823936 7.125603 4.717488 3.490634 0.000000 36 H 7.846059 8.836557 8.537578 5.235120 5.212420 37 H 9.101528 8.416470 9.218521 5.621945 6.806306 38 H 10.990882 9.139032 10.837201 6.998901 8.928225 39 H 9.422376 7.415751 9.463995 4.995841 8.072158 40 H 7.124673 6.526403 7.564062 2.752208 5.623876 41 H 3.367027 5.154289 4.127983 3.169632 4.522689 42 H 3.386795 7.794841 4.662467 6.930414 6.063095 43 H 2.135611 7.882604 3.961375 6.556478 4.572287 44 H 2.821870 5.161065 2.695771 3.633808 2.562407 45 H 4.113930 4.605664 3.796519 2.540016 3.070408 46 H 4.258876 7.390191 6.180696 2.647532 3.061409 47 H 4.432544 8.586685 6.758140 3.888604 2.512408 48 H 3.076594 7.833218 5.640913 3.742594 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726906 2.457345 0.000000 39 H 6.291900 4.957375 4.303539 0.000000 40 H 4.747520 4.298136 4.956574 2.472076 0.000000 41 H 8.219127 8.789843 10.064652 7.332337 5.455059 42 H 11.095167 12.212050 13.878550 11.571086 9.507508 43 H 9.719627 11.124155 13.085634 11.528979 9.238530 44 H 5.985586 7.000091 8.945256 8.242354 6.075997 45 H 4.836513 5.447460 7.241159 6.598958 4.561482 46 H 5.816589 6.899041 8.475638 6.380666 4.040597 47 H 5.393011 7.007442 8.908440 7.556049 5.157851 48 H 6.714289 8.125816 9.936720 8.085664 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475966 5.984981 4.539079 0.000000 45 H 4.538464 7.176858 6.087655 1.771928 0.000000 46 H 3.518056 6.435860 6.082577 4.762062 4.411480 47 H 4.911876 6.909240 6.005735 4.906638 4.853123 48 H 3.563949 5.171997 4.573552 4.424020 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721227395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296663300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000027 -0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1440 983. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1101 313. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002067 0.000001390 2 9 0.000000449 0.000001782 0.000001163 3 9 -0.000001411 -0.000000624 -0.000000841 4 8 -0.000000230 -0.000000532 -0.000000067 5 7 0.000001309 -0.000000209 0.000000051 6 7 0.000001987 -0.000001270 -0.000000445 7 7 0.000002325 -0.000001344 -0.000000499 8 7 -0.000000644 0.000000333 -0.000000130 9 7 -0.000000115 -0.000003123 -0.000002016 10 6 0.000001970 -0.000001731 -0.000000522 11 6 0.000001731 -0.000000825 0.000000183 12 6 0.000001086 0.000000154 0.000000317 13 6 -0.000000385 0.000000909 0.000000239 14 6 -0.000000597 0.000001169 0.000000672 15 6 -0.000001751 0.000001490 0.000000535 16 6 0.000000131 0.000000973 0.000000863 17 6 0.000000074 0.000001341 0.000000796 18 6 0.000000062 0.000000487 0.000000213 19 6 -0.000000164 -0.000002384 -0.000001663 20 6 -0.000000169 -0.000000261 -0.000000153 21 6 0.000000482 -0.000000467 -0.000000025 22 6 0.000000417 -0.000001077 -0.000000640 23 6 0.000000007 -0.000001817 -0.000001065 24 6 -0.000000687 -0.000001628 -0.000001249 25 6 -0.000000233 -0.000001034 -0.000000774 26 6 -0.000000276 0.000000570 0.000000348 27 6 -0.000000762 -0.000000145 -0.000000335 28 6 -0.000001364 0.000000045 0.000000098 29 6 -0.000000835 0.000000829 0.000000158 30 6 -0.000000229 0.000001318 0.000000710 31 6 -0.000000223 0.000001216 0.000000855 32 1 0.000002325 -0.000002398 -0.000001053 33 1 0.000001785 0.000000052 0.000000363 34 1 -0.000000347 -0.000000356 -0.000000420 35 1 -0.000000347 0.000001716 0.000001100 36 1 0.000000466 0.000001503 0.000001076 37 1 0.000000933 0.000000118 0.000000381 38 1 0.000000818 -0.000001122 -0.000000487 39 1 -0.000000975 -0.000002206 -0.000001679 40 1 -0.000000947 -0.000000912 -0.000000797 41 1 -0.000001122 -0.000000587 -0.000000634 42 1 -0.000001028 0.000000777 0.000000294 43 1 -0.000000128 0.000001901 0.000001188 44 1 0.000001355 0.000000842 0.000000881 45 1 0.000001282 0.000000314 0.000000404 46 1 -0.000002048 0.000000788 0.000000045 47 1 -0.000002008 0.000001897 0.000000734 48 1 -0.000001905 0.000001456 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000412 RMS 0.000000090 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 23 24 25 26 27 28 DE= 2.96D-11 DEPred=-1.22D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00244 0.00297 0.00510 0.00692 Eigenvalues --- 0.00842 0.00970 0.01387 0.01532 0.01687 Eigenvalues --- 0.01859 0.01979 0.01994 0.02094 0.02117 Eigenvalues --- 0.02156 0.02173 0.02188 0.02190 0.02208 Eigenvalues --- 0.02211 0.02217 0.02241 0.02244 0.02257 Eigenvalues --- 0.02272 0.02282 0.02337 0.02374 0.02479 Eigenvalues --- 0.02535 0.03013 0.03563 0.04228 0.04561 Eigenvalues --- 0.04785 0.05118 0.05386 0.05529 0.05613 Eigenvalues --- 0.05675 0.06321 0.06567 0.06683 0.07502 Eigenvalues --- 0.08305 0.08516 0.08623 0.09416 0.12194 Eigenvalues --- 0.14580 0.15217 0.15676 0.15818 0.15915 Eigenvalues --- 0.15990 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16036 0.16169 0.16736 0.18464 Eigenvalues --- 0.19434 0.19753 0.21406 0.22001 0.22118 Eigenvalues --- 0.22908 0.22957 0.23246 0.23363 0.23927 Eigenvalues --- 0.24234 0.24523 0.24862 0.24949 0.24983 Eigenvalues --- 0.25164 0.25832 0.25849 0.26516 0.26788 Eigenvalues --- 0.27565 0.29152 0.29587 0.30207 0.30967 Eigenvalues --- 0.31833 0.33086 0.34347 0.34569 0.34601 Eigenvalues --- 0.34673 0.34747 0.35024 0.35154 0.35392 Eigenvalues --- 0.35444 0.35504 0.35567 0.35598 0.35609 Eigenvalues --- 0.35847 0.35918 0.36011 0.36210 0.36788 Eigenvalues --- 0.39141 0.40283 0.40739 0.42090 0.42594 Eigenvalues --- 0.42958 0.43773 0.45500 0.45983 0.46427 Eigenvalues --- 0.46757 0.46881 0.47031 0.47450 0.47742 Eigenvalues --- 0.48068 0.48507 0.50154 0.50891 0.52362 Eigenvalues --- 0.53440 0.53898 0.53941 0.56468 0.59770 Eigenvalues --- 0.62516 0.67797 1.28078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.99728044D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20740 0.32844 0.23784 0.24915 -0.02283 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.252327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927873 6.677466 2 9 0 -2.006631 10.812444 2.835596 3 9 0 2.412518 9.468887 0.000292 4 8 0 1.072995 8.393394 4.471690 5 7 0 1.117129 11.170062 5.084225 6 7 0 2.152192 10.906947 5.913866 7 7 0 2.698805 12.551871 4.461746 8 7 0 -0.511451 7.358160 6.486300 9 7 0 3.789852 4.281547 11.978323 10 6 0 3.071484 11.760116 5.502086 11 6 0 1.463161 12.146056 4.227233 12 6 0 -0.104859 10.396222 5.145465 13 6 0 -0.064426 9.169049 4.193660 14 6 0 -1.365216 8.319588 4.372330 15 6 0 -1.373915 7.104406 3.433676 16 6 0 -1.499465 7.859422 5.800517 17 6 0 -2.209279 7.235709 8.040678 18 6 0 -0.890994 7.007045 7.765402 19 6 0 2.997833 4.743912 11.268240 20 6 0 0.109622 6.428798 8.681402 21 6 0 -0.108400 6.398280 10.064246 22 6 0 0.832830 5.843369 10.916333 23 6 0 2.017459 5.315867 10.389504 24 6 0 2.251174 5.348577 9.010397 25 6 0 1.300475 5.902318 8.167269 26 6 0 0.062710 9.652298 2.751564 27 6 0 1.188255 9.325196 1.997443 28 6 0 1.313661 9.799301 0.701849 29 6 0 0.353474 10.599916 0.105926 30 6 0 -0.775088 10.932389 0.846875 31 6 0 -0.898894 10.457694 2.141349 32 1 0 4.042809 11.817563 5.972670 33 1 0 0.793127 12.525567 3.469305 34 1 0 0.904155 7.946040 5.320587 35 1 0 -2.219745 8.957259 4.136010 36 1 0 -2.757804 7.022130 8.945902 37 1 0 -1.011532 6.825426 10.485919 38 1 0 0.658263 5.825222 11.985889 39 1 0 3.169821 4.939999 8.605221 40 1 0 1.475234 5.923935 7.098104 41 1 0 1.961451 8.705071 2.430510 42 1 0 0.486046 10.953351 -0.909331 43 1 0 -1.558319 11.555696 0.432436 44 1 0 -0.946325 11.045113 4.901000 45 1 0 -0.210023 10.061573 6.177807 46 1 0 -0.494865 6.482311 3.614817 47 1 0 -2.270630 6.503211 3.600057 48 1 0 -1.365139 7.426828 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649050 4.244138 4.790032 0.000000 5 N 5.471979 3.865501 5.515288 2.843771 0.000000 6 N 5.994160 5.174987 6.091482 3.092328 1.352365 7 N 7.660698 5.273623 5.430591 4.465007 2.190565 8 N 2.553176 5.243594 7.421123 2.764205 4.375921 9 N 9.348824 12.642836 13.125501 8.979874 10.105627 10 C 7.269413 5.813391 5.996141 4.048518 2.083813 11 C 6.607057 3.969211 5.092695 3.780802 1.344149 12 C 4.096408 3.020840 5.802581 2.419222 1.447699 13 C 4.035564 2.883964 4.879497 1.404517 2.488620 14 C 2.848938 2.997883 5.891255 2.441351 3.846302 15 C 3.717713 3.808881 5.631694 2.954036 5.045708 16 C 1.733227 4.215249 7.178900 2.944225 4.280185 17 C 1.717993 6.318780 9.539178 4.985101 5.940096 18 C 2.539594 6.326824 8.790381 4.077714 5.343405 19 C 8.191563 11.531749 12.232524 7.950901 9.114522 20 C 3.986055 7.607124 9.481938 4.744407 6.036087 21 C 4.704283 8.679949 10.819743 6.054160 7.005173 22 C 6.078598 9.902149 11.610329 6.934964 7.903668 23 C 6.760585 10.171882 11.195507 6.736743 7.951615 24 C 6.292507 9.279597 9.908833 5.590964 7.112705 25 C 4.975486 7.966996 8.980901 4.462568 6.106383 26 C 5.265274 2.373851 3.622808 2.358888 2.976023 27 C 6.429400 3.622389 2.346930 2.646401 3.596778 28 C 7.599784 4.074760 1.344933 4.030656 4.595957 29 C 7.843671 3.614742 2.351606 4.944325 5.068697 30 C 6.923988 2.342241 3.608237 4.795955 4.646730 31 C 5.600109 1.354588 4.065380 3.685128 3.637627 32 H 8.070170 6.888194 6.621437 4.774691 3.125411 33 H 6.764990 3.342906 4.898957 4.261215 2.133151 34 H 4.126559 4.781645 5.735832 0.974299 3.239683 35 H 2.848931 2.275567 6.230874 3.357494 4.114649 36 H 2.453863 7.229564 10.618042 6.047641 6.865348 37 H 4.432327 8.684123 11.342857 6.555512 7.251577 38 H 6.777277 10.756483 12.649437 7.951773 8.741330 39 H 7.114967 9.724703 9.753417 5.780025 7.444773 40 H 4.914970 7.361378 7.989001 3.627406 5.630791 41 H 6.571626 4.511185 2.587052 2.247868 3.719040 42 H 8.877842 4.500863 2.596602 5.987760 6.030584 43 H 7.363391 2.555109 4.506558 5.765374 5.380137 44 H 4.130556 2.333298 6.146809 3.360592 2.075338 45 H 3.542138 3.868072 6.737261 2.709205 2.045973 46 H 4.208284 4.652169 5.517002 2.616229 5.170367 47 H 3.467244 4.384471 6.609495 3.938573 5.954760 48 H 4.613253 3.474531 4.914460 3.348392 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473988 6.432666 0.000000 9 N 9.129923 11.228872 7.624243 0.000000 10 C 1.320060 1.359439 5.760496 9.919007 0.000000 11 C 2.203381 1.321551 5.650348 11.284654 2.088278 12 C 2.438352 3.602059 3.345590 9.962227 3.475132 13 C 3.300424 4.376163 2.955562 9.967152 4.273118 14 C 4.630651 5.868261 2.474293 10.036515 5.726945 15 C 5.748399 6.878870 3.182255 10.375164 6.761326 16 C 4.757611 6.437147 1.302970 8.885007 6.016482 17 C 6.084714 8.072151 2.305148 7.760265 7.402781 18 C 5.281894 7.385519 1.379651 6.862023 6.589045 19 C 8.207767 10.362529 6.482000 1.159868 9.081910 20 C 5.646695 7.874096 2.463315 5.387436 6.877763 21 C 6.531769 8.782659 3.726328 4.831213 7.724911 22 C 7.239144 9.494606 4.871024 3.508717 8.326676 23 C 7.163076 9.378822 5.079503 2.595292 8.156357 24 C 6.363472 8.531005 4.247539 3.509227 7.354522 25 C 5.554238 7.739689 2.868486 4.831980 6.674839 26 C 3.992523 4.275657 4.420518 11.307947 4.589226 27 C 4.332376 4.331972 5.187298 11.481492 4.664538 28 C 5.393991 4.861285 6.538353 12.795936 5.475127 29 C 6.087843 5.318258 7.208762 13.881077 6.152413 30 C 5.851839 5.268581 6.681895 13.747055 6.095263 31 C 4.872663 4.765843 5.351244 12.525781 5.362346 32 H 2.099312 2.151382 6.394637 9.639679 1.080843 33 H 3.231542 2.148776 6.124236 12.220786 3.147860 34 H 3.267499 5.017176 1.925728 8.129035 4.390607 35 H 5.106456 6.100777 3.316512 10.930665 6.141603 36 H 6.956516 8.969965 3.347934 7.718690 8.263715 37 H 6.897219 9.102167 4.065814 5.634881 8.115466 38 H 8.057619 10.296813 5.827831 3.491395 9.115169 39 H 6.624457 8.679334 4.887647 3.492251 7.493538 40 H 5.166344 7.237199 2.525514 5.645479 6.257500 41 H 4.125338 4.412197 4.937493 10.680419 4.472142 42 H 7.023832 6.024951 8.283462 14.883539 6.960002 43 H 6.650928 5.945655 7.440733 14.656865 6.868640 44 H 3.262790 3.968657 4.036820 10.875004 4.124964 45 H 2.522773 4.196157 2.737602 9.113380 3.756320 46 H 5.645347 6.910598 3.002132 9.651445 6.643482 47 H 6.656422 7.875536 3.486552 10.576416 7.732461 48 H 6.074515 6.861005 4.184769 11.331400 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346225 1.553551 0.000000 14 C 4.760529 2.549245 1.563830 0.000000 15 C 5.839261 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968059 2.521200 1.506484 2.487519 17 C 7.220851 4.774901 4.810171 3.917143 4.683967 18 C 6.668592 4.355295 4.256150 3.668868 4.359649 19 C 10.330670 8.891776 8.888698 8.909278 9.277096 20 C 7.372838 5.318769 5.261092 4.931362 5.495085 21 C 8.341311 6.338609 6.491754 6.137501 6.787091 22 C 9.212233 7.410171 7.553776 7.333964 7.902537 23 C 9.215873 7.603564 7.587472 7.528028 7.942533 24 C 8.348973 6.779919 6.569548 6.589146 6.879245 25 C 7.384756 5.594769 5.322034 5.229786 5.568149 26 C 3.218337 2.512422 1.526216 2.538105 3.003485 27 C 3.606215 3.567812 2.533172 3.629263 3.682307 28 C 4.237681 4.702578 3.806453 4.778950 4.684911 29 C 4.539507 5.064437 4.351045 5.133810 5.126049 30 C 4.231969 4.383441 3.849075 4.427620 4.658711 31 C 3.575022 3.107891 2.562991 3.125097 3.624954 32 H 3.131939 4.461796 5.200854 6.636540 7.615854 33 H 1.080476 2.854821 3.539251 4.812916 5.838349 34 H 4.375848 2.655592 1.924542 2.487725 3.075449 35 H 4.872427 2.749974 2.166468 1.092105 2.154476 36 H 8.144754 5.732882 5.869187 4.953813 5.683886 37 H 8.579299 6.487919 6.781010 6.303458 7.067056 38 H 10.039799 8.262433 8.510128 8.263329 8.882928 39 H 8.602716 7.243190 6.914266 7.064385 7.216306 40 H 6.852507 5.129410 4.619211 4.608378 4.789488 41 H 3.913679 3.807966 2.725463 3.871172 3.833162 42 H 5.362983 6.109020 5.433900 6.185453 6.093893 43 H 4.886548 5.066515 4.698362 5.102201 5.371724 44 H 2.733434 1.090362 2.190364 2.807748 4.226706 45 H 3.308981 1.090311 2.180512 2.762015 4.198777 46 H 6.023863 4.220626 2.781887 2.169544 1.092036 47 H 6.795310 4.715335 3.510896 2.171498 1.092344 48 H 5.800468 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734862 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972908 4.411624 3.775457 2.453546 2.420882 23 C 6.316425 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939359 3.764803 2.453768 2.421024 25 C 4.155891 3.756639 2.486856 3.720074 1.399873 26 C 3.866641 6.243122 5.748521 10.258703 6.749529 27 C 4.882183 7.240848 6.554880 10.498115 7.363958 28 C 6.137852 8.534724 7.908917 11.833935 8.745471 29 C 6.585747 8.991434 8.551315 12.879545 9.539208 30 C 5.874217 8.214204 7.955361 12.693976 9.079915 31 C 4.527827 6.848385 6.598258 11.451285 7.747348 32 H 6.812732 8.022384 7.120209 8.897842 7.200415 33 H 5.697670 7.608842 7.193524 11.235581 8.050076 34 H 2.452595 4.194870 3.175120 7.071895 3.772053 35 H 2.120056 4.267350 4.329134 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859488 5.077102 4.648593 2.675414 3.403666 39 H 6.179937 5.875688 4.633378 2.675762 3.403989 40 H 3.778713 4.023038 2.686531 4.593561 2.150956 41 H 4.904081 7.143388 6.283375 9.740141 6.905384 42 H 7.650929 10.059240 9.629151 13.898182 10.611100 43 H 6.517837 8.773333 8.654937 13.585786 9.854570 44 H 3.356148 5.095507 4.951147 9.787915 6.059442 45 H 2.579627 3.931007 3.509176 8.029967 4.423484 46 H 2.771812 4.805733 4.202335 8.590452 5.102799 47 H 2.697411 4.501048 4.416712 9.468520 5.611703 48 H 3.440360 5.716472 5.412470 10.249625 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005825 9.042371 8.997989 7.904706 6.702558 27 C 8.678794 9.581025 9.337504 8.131716 7.056588 28 C 10.061991 10.964318 10.697998 9.472055 8.421350 29 C 10.818282 11.820297 11.680839 10.510349 9.378139 30 C 10.293811 11.396381 11.419518 10.343128 9.121280 31 C 8.937338 10.064353 10.147687 9.121941 7.867679 32 H 7.958779 8.392542 8.116805 7.367871 6.879447 33 H 9.047079 10.005576 10.068163 9.183615 8.136074 34 H 5.091476 5.978184 5.818176 4.709137 3.526679 35 H 6.793389 8.061470 8.385692 7.534677 6.162440 36 H 2.942656 4.262010 5.272425 5.281553 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238901 9.026201 8.650747 7.392219 6.418934 42 H 11.896278 12.887145 12.719675 11.529534 10.419256 43 H 11.021478 12.176221 12.282705 11.252643 9.998051 44 H 6.996734 8.149096 8.469472 7.717621 6.493456 45 H 5.341765 6.429184 6.724715 6.024399 4.851697 46 H 6.461544 7.448701 7.319067 6.159412 4.927926 47 H 6.817037 7.974631 8.117517 7.145044 5.828661 48 H 7.844088 8.946225 8.938035 7.824646 6.542570 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559235 5.492068 6.269225 7.036515 7.090094 33 H 3.050301 3.544698 3.919476 3.900480 3.445962 34 H 3.196753 3.609165 4.993497 5.876989 5.634912 35 H 2.758509 4.040212 4.998745 5.055824 4.099583 36 H 7.296774 8.316044 9.604890 10.031241 9.209535 37 H 8.304544 9.118231 10.487062 11.128984 10.480182 38 H 10.013689 10.597158 11.981335 12.807190 12.337556 39 H 8.131741 8.174306 9.461576 10.592662 10.567070 40 H 5.898164 6.137400 7.480417 8.486089 8.320242 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752846 3.993143 4.928737 4.988027 4.059305 45 H 3.461362 4.469102 5.690036 6.121689 5.431063 46 H 3.332404 3.678421 4.770594 5.476008 5.248164 47 H 4.010133 4.742979 5.666653 5.989813 5.425336 48 H 2.668730 3.205901 3.956616 4.270785 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399116 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434743 5.026435 4.940813 0.000000 35 H 2.823938 7.125605 4.717490 3.490636 0.000000 36 H 7.846056 8.836551 8.537567 5.235118 5.212418 37 H 9.101533 8.416485 9.218529 5.621947 6.806309 38 H 10.990883 9.139043 10.837205 6.998899 8.928225 39 H 9.422368 7.415749 9.463992 4.995833 8.072153 40 H 7.124666 6.526401 7.564060 2.752201 5.623871 41 H 3.367027 5.154276 4.127986 3.169629 4.522690 42 H 3.386795 7.794829 4.662469 6.930412 6.063098 43 H 2.135611 7.882601 3.961379 6.556479 4.572288 44 H 2.821876 5.161067 2.695772 3.633811 2.562410 45 H 4.113933 4.605667 3.796519 2.540019 3.070411 46 H 4.258874 7.390187 6.180699 2.647529 3.061409 47 H 4.432541 8.586684 6.758141 3.888603 2.512407 48 H 3.076591 7.833212 5.640914 3.742591 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291905 4.957376 4.303540 0.000000 40 H 4.747526 4.298137 4.956574 2.472075 0.000000 41 H 8.219123 8.789841 10.064646 7.332324 5.455049 42 H 11.095165 12.212053 13.878547 11.571074 9.507499 43 H 9.719624 11.124161 13.085635 11.528970 9.238523 44 H 5.985573 7.000096 8.945257 8.242350 6.075992 45 H 4.836502 5.447467 7.241161 6.598955 4.561478 46 H 5.816594 6.899037 8.475631 6.380656 4.040589 47 H 5.393021 7.007442 8.908438 7.556044 5.157847 48 H 6.714294 8.125817 9.936716 8.085655 5.700144 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984985 4.539085 0.000000 45 H 4.538461 7.176859 6.087659 1.771928 0.000000 46 H 3.518058 6.435860 6.082575 4.762063 4.411481 47 H 4.911876 6.909239 6.005731 4.906639 4.853126 48 H 3.563949 5.171996 4.573548 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724090813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299526539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000010 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2150 333. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2601 2509. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001838 0.000001091 2 9 0.000000487 0.000001829 0.000001367 3 9 -0.000001599 -0.000000577 -0.000000700 4 8 -0.000000541 -0.000000432 -0.000000189 5 7 0.000001754 -0.000000395 0.000000027 6 7 0.000001741 -0.000001368 -0.000000351 7 7 0.000001956 -0.000001315 -0.000000264 8 7 -0.000000352 0.000000541 0.000000460 9 7 -0.000000085 -0.000003113 -0.000001936 10 6 0.000001980 -0.000001778 -0.000000595 11 6 0.000001793 -0.000000616 -0.000000274 12 6 0.000000920 0.000000362 0.000000542 13 6 0.000000068 0.000000357 0.000000234 14 6 -0.000000552 0.000001338 0.000000679 15 6 -0.000001729 0.000001483 0.000000452 16 6 -0.000000385 0.000001212 0.000000525 17 6 0.000000252 0.000001201 0.000000911 18 6 -0.000000038 0.000000463 0.000000270 19 6 -0.000000067 -0.000002524 -0.000001610 20 6 -0.000000008 -0.000000245 -0.000000182 21 6 0.000000431 -0.000000275 -0.000000122 22 6 0.000000568 -0.000001148 -0.000000500 23 6 -0.000000081 -0.000001733 -0.000001083 24 6 -0.000000547 -0.000001689 -0.000001160 25 6 -0.000000631 -0.000001036 -0.000000836 26 6 -0.000000469 0.000000557 0.000000154 27 6 -0.000000831 -0.000000018 -0.000000325 28 6 -0.000001055 0.000000040 -0.000000203 29 6 -0.000000863 0.000000651 0.000000188 30 6 -0.000000283 0.000001380 0.000000831 31 6 -0.000000106 0.000001286 0.000000760 32 1 0.000002298 -0.000002443 -0.000001024 33 1 0.000001774 -0.000000037 0.000000337 34 1 -0.000000536 -0.000000256 -0.000000389 35 1 -0.000000249 0.000001854 0.000001031 36 1 0.000000490 0.000001426 0.000001025 37 1 0.000000942 0.000000142 0.000000256 38 1 0.000000927 -0.000001129 -0.000000500 39 1 -0.000001020 -0.000002249 -0.000001615 40 1 -0.000001032 -0.000000956 -0.000000788 41 1 -0.000001112 -0.000000595 -0.000000649 42 1 -0.000001004 0.000000788 0.000000287 43 1 -0.000000079 0.000001913 0.000001200 44 1 0.000001399 0.000000848 0.000000826 45 1 0.000001235 0.000000269 0.000000458 46 1 -0.000001948 0.000000720 0.000000053 47 1 -0.000002017 0.000001942 0.000000774 48 1 -0.000001931 0.000001487 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000382 RMS 0.000000081 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 23 24 25 26 27 28 29 DE= 1.21D-10 DEPred=-1.25D-11 R=-9.62D+00 Trust test=-9.62D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00292 0.00441 0.00606 0.00802 Eigenvalues --- 0.00921 0.01056 0.01321 0.01555 0.01747 Eigenvalues --- 0.01888 0.01956 0.01993 0.02089 0.02121 Eigenvalues --- 0.02156 0.02171 0.02189 0.02204 0.02208 Eigenvalues --- 0.02215 0.02225 0.02242 0.02243 0.02262 Eigenvalues --- 0.02278 0.02294 0.02338 0.02373 0.02487 Eigenvalues --- 0.02779 0.02986 0.03265 0.04010 0.04319 Eigenvalues --- 0.04804 0.05090 0.05338 0.05498 0.05581 Eigenvalues --- 0.05665 0.06365 0.06652 0.06898 0.07321 Eigenvalues --- 0.08324 0.08644 0.08802 0.09412 0.12010 Eigenvalues --- 0.13957 0.14774 0.15141 0.15695 0.15915 Eigenvalues --- 0.15953 0.15995 0.16001 0.16003 0.16006 Eigenvalues --- 0.16011 0.16027 0.16048 0.16860 0.17676 Eigenvalues --- 0.19386 0.20221 0.21083 0.21786 0.22006 Eigenvalues --- 0.22867 0.22961 0.23341 0.23455 0.24005 Eigenvalues --- 0.24242 0.24598 0.24864 0.24964 0.25037 Eigenvalues --- 0.25202 0.25841 0.25998 0.26481 0.27628 Eigenvalues --- 0.28101 0.28517 0.29187 0.30216 0.31008 Eigenvalues --- 0.32327 0.33149 0.34248 0.34506 0.34613 Eigenvalues --- 0.34632 0.34692 0.34910 0.35244 0.35372 Eigenvalues --- 0.35470 0.35504 0.35560 0.35569 0.35604 Eigenvalues --- 0.35869 0.35962 0.36018 0.36213 0.36958 Eigenvalues --- 0.39166 0.39716 0.40880 0.41716 0.42454 Eigenvalues --- 0.42767 0.43523 0.44902 0.45809 0.46451 Eigenvalues --- 0.46531 0.46893 0.47061 0.47268 0.47575 Eigenvalues --- 0.47974 0.48150 0.48604 0.50258 0.52419 Eigenvalues --- 0.52935 0.53352 0.53945 0.55699 0.59681 Eigenvalues --- 0.62225 0.67417 1.27989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.00704725D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16232 0.23348 0.27770 0.09077 0.23573 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.855291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927868 6.677465 2 9 0 -2.006628 10.812446 2.835599 3 9 0 2.412514 9.468885 0.000287 4 8 0 1.072997 8.393394 4.471690 5 7 0 1.117131 11.170064 5.084220 6 7 0 2.152197 10.906950 5.913860 7 7 0 2.698803 12.551877 4.461741 8 7 0 -0.511448 7.358166 6.486303 9 7 0 3.789844 4.281534 11.978327 10 6 0 3.071486 11.760122 5.502079 11 6 0 1.463160 12.146059 4.227228 12 6 0 -0.104856 10.396223 5.145464 13 6 0 -0.064423 9.169050 4.193660 14 6 0 -1.365214 8.319589 4.372331 15 6 0 -1.373912 7.104407 3.433678 16 6 0 -1.499463 7.859424 5.800519 17 6 0 -2.209279 7.235706 8.040678 18 6 0 -0.890992 7.007047 7.765404 19 6 0 2.997828 4.743903 11.268244 20 6 0 0.109624 6.428800 8.681405 21 6 0 -0.108402 6.398277 10.064248 22 6 0 0.832826 5.843363 10.916336 23 6 0 2.017457 5.315863 10.389508 24 6 0 2.251174 5.348577 9.010401 25 6 0 1.300477 5.902321 8.167273 26 6 0 0.062711 9.652299 2.751563 27 6 0 1.188255 9.325196 1.997440 28 6 0 1.313658 9.799300 0.701846 29 6 0 0.353470 10.599915 0.105924 30 6 0 -0.775090 10.932390 0.846876 31 6 0 -0.898893 10.457695 2.141350 32 1 0 4.042811 11.817571 5.972661 33 1 0 0.793123 12.525569 3.469302 34 1 0 0.904156 7.946042 5.320588 35 1 0 -2.219743 8.957261 4.136010 36 1 0 -2.757805 7.022122 8.945900 37 1 0 -1.011535 6.825421 10.485920 38 1 0 0.658257 5.825212 11.985891 39 1 0 3.169822 4.940000 8.605226 40 1 0 1.475238 5.923941 7.098108 41 1 0 1.961451 8.705071 2.430507 42 1 0 0.486040 10.953349 -0.909334 43 1 0 -1.558321 11.555696 0.432438 44 1 0 -0.946323 11.045114 4.900998 45 1 0 -0.210019 10.061576 6.177806 46 1 0 -0.494862 6.482312 3.614820 47 1 0 -2.270626 6.503212 3.600060 48 1 0 -1.365136 7.426828 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244137 4.790035 0.000000 5 N 5.471985 3.865496 5.515288 2.843772 0.000000 6 N 5.994167 5.174983 6.091481 3.092328 1.352365 7 N 7.660703 5.273617 5.430596 4.465011 2.190564 8 N 2.553176 5.243592 7.421125 2.764205 4.375920 9 N 9.348824 12.642839 13.125514 8.979881 10.105640 10 C 7.269421 5.813385 5.996143 4.048520 2.083813 11 C 6.607062 3.969205 5.092697 3.780805 1.344149 12 C 4.096413 3.020837 5.802582 2.419222 1.447700 13 C 4.035566 2.883963 4.879498 1.404517 2.488620 14 C 2.848938 2.997882 5.891255 2.441350 3.846301 15 C 3.717709 3.808882 5.631693 2.954034 5.045706 16 C 1.733226 4.215247 7.178901 2.944225 4.280185 17 C 1.717993 6.318780 9.539180 4.985103 5.940103 18 C 2.539595 6.326822 8.790384 4.077716 5.343408 19 C 8.191563 11.531752 12.232535 7.950906 9.114534 20 C 3.986055 7.607123 9.481943 4.744410 6.036091 21 C 4.704283 8.679949 10.819749 6.054164 7.005181 22 C 6.078599 9.902150 11.610338 6.934969 7.903679 23 C 6.760585 10.171884 11.195516 6.736748 7.951625 24 C 6.292507 9.279597 9.908841 5.590967 7.112711 25 C 4.975486 7.966996 8.980906 4.462570 6.106386 26 C 5.265275 2.373851 3.622808 2.358888 2.976022 27 C 6.429402 3.622389 2.346930 2.646403 3.596777 28 C 7.599784 4.074760 1.344933 4.030658 4.595957 29 C 7.843671 3.614742 2.351606 4.944326 5.068696 30 C 6.923987 2.342241 3.608237 4.795956 4.646727 31 C 5.600109 1.354588 4.065380 3.685128 3.637624 32 H 8.070178 6.888189 6.621439 4.774694 3.125411 33 H 6.764993 3.342900 4.898960 4.261218 2.133151 34 H 4.126559 4.781643 5.735835 0.974299 3.239683 35 H 2.848932 2.275566 6.230873 3.357493 4.114648 36 H 2.453863 7.229564 10.618044 6.047643 6.865357 37 H 4.432328 8.684123 11.342863 6.555516 7.251587 38 H 6.777278 10.756485 12.649446 7.951779 8.741343 39 H 7.114967 9.724703 9.753425 5.780028 7.444778 40 H 4.914969 7.361376 7.989005 3.627406 5.630790 41 H 6.571628 4.511185 2.587052 2.247870 3.719041 42 H 8.877841 4.500863 2.596602 5.987762 6.030583 43 H 7.363390 2.555110 4.506558 5.765375 5.380133 44 H 4.130561 2.333293 6.146808 3.360592 2.075337 45 H 3.542145 3.868069 6.737263 2.709205 2.045973 46 H 4.208280 4.652170 5.517002 2.616226 5.170365 47 H 3.467239 4.384472 6.609493 3.938571 5.954758 48 H 4.613250 3.474534 4.914458 3.348391 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473987 6.432667 0.000000 9 N 9.129939 11.228892 7.624245 0.000000 10 C 1.320060 1.359439 5.760497 9.919027 0.000000 11 C 2.203382 1.321551 5.650347 11.284669 2.088278 12 C 2.438352 3.602058 3.345588 9.962236 3.475132 13 C 3.300422 4.376164 2.955561 9.967158 4.273118 14 C 4.630650 5.868261 2.474293 10.036518 5.726945 15 C 5.748398 6.878870 3.182256 10.375163 6.761326 16 C 4.757612 6.437148 1.302971 8.885009 6.016484 17 C 6.084723 8.072158 2.305148 7.760264 7.402790 18 C 5.281899 7.385523 1.379651 6.862024 6.589050 19 C 8.207781 10.362546 6.482002 1.159868 9.081928 20 C 5.646702 7.874103 2.463316 5.387436 6.877771 21 C 6.531781 8.782669 3.726328 4.831213 7.724924 22 C 7.239158 9.494621 4.871025 3.508717 8.326692 23 C 7.163088 9.378836 5.079504 2.595292 8.156372 24 C 6.363479 8.531015 4.247540 3.509227 7.354532 25 C 5.554242 7.739695 2.868487 4.831981 6.674845 26 C 3.992521 4.275657 4.420519 11.307954 4.589225 27 C 4.332375 4.331975 5.187300 11.481502 4.664538 28 C 5.393989 4.861287 6.538355 12.795947 5.475127 29 C 6.087841 5.318259 7.208763 13.881087 6.152413 30 C 5.851835 5.268578 6.681895 13.747062 6.095260 31 C 4.872659 4.765840 5.351244 12.525787 5.362343 32 H 2.099312 2.151382 6.394638 9.639703 1.080843 33 H 3.231543 2.148776 6.124235 12.220800 3.147861 34 H 3.267500 5.017180 1.925727 8.129041 4.390611 35 H 5.106456 6.100775 3.316512 10.930668 6.141602 36 H 6.956527 8.969975 3.347934 7.718688 8.263726 37 H 6.897232 9.102178 4.065814 5.634881 8.115479 38 H 8.057635 10.296830 5.827832 3.491395 9.115188 39 H 6.624462 8.679343 4.887648 3.492251 7.493547 40 H 5.166343 7.237202 2.525515 5.645480 6.257502 41 H 4.125337 4.412201 4.937496 10.680430 4.472144 42 H 7.023831 6.024953 8.283463 14.883549 6.960002 43 H 6.650925 5.945651 7.440732 14.656871 6.868636 44 H 3.262790 3.968655 4.036817 10.875012 4.124963 45 H 2.522774 4.196156 2.737600 9.113388 3.756320 46 H 5.645345 6.910600 3.002134 9.651445 6.643482 47 H 6.656421 7.875536 3.486553 10.576413 7.732460 48 H 6.074512 6.861005 4.184770 11.331400 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346225 1.553551 0.000000 14 C 4.760528 2.549244 1.563830 0.000000 15 C 5.839260 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968059 2.521201 1.506484 2.487519 17 C 7.220857 4.774906 4.810173 3.917143 4.683964 18 C 6.668595 4.355297 4.256151 3.668868 4.359649 19 C 10.330684 8.891783 8.888703 8.909280 9.277096 20 C 7.372843 5.318771 5.261095 4.931363 5.495085 21 C 8.341320 6.338614 6.491758 6.137502 6.787090 22 C 9.212245 7.410178 7.553781 7.333966 7.902536 23 C 9.215884 7.603569 7.587477 7.528030 7.942533 24 C 8.348980 6.779922 6.569551 6.589147 6.879246 25 C 7.384761 5.594770 5.322036 5.229787 5.568149 26 C 3.218336 2.512422 1.526216 2.538104 3.003484 27 C 3.606216 3.567813 2.533173 3.629263 3.682306 28 C 4.237682 4.702578 3.806453 4.778950 4.684911 29 C 4.539507 5.064437 4.351045 5.133809 5.126048 30 C 4.231966 4.383440 3.849075 4.427619 4.658711 31 C 3.575018 3.107889 2.562991 3.125096 3.624954 32 H 3.131939 4.461796 5.200854 6.636540 7.615854 33 H 1.080476 2.854820 3.539252 4.812915 5.838348 34 H 4.375850 2.655591 1.924541 2.487723 3.075446 35 H 4.872425 2.749974 2.166467 1.092105 2.154476 36 H 8.144762 5.732888 5.869190 4.953813 5.683882 37 H 8.579308 6.487925 6.781014 6.303459 7.067055 38 H 10.039813 8.262441 8.510134 8.263331 8.882927 39 H 8.602723 7.243193 6.914269 7.064387 7.216306 40 H 6.852508 5.129408 4.619211 4.608379 4.789489 41 H 3.913681 3.807968 2.725464 3.871173 3.833161 42 H 5.362983 6.109020 5.433901 6.185452 6.093892 43 H 4.886543 5.066513 4.698362 5.102200 5.371725 44 H 2.733432 1.090362 2.190363 2.807747 4.226705 45 H 3.308981 1.090311 2.180513 2.762015 4.198777 46 H 6.023863 4.220625 2.781886 2.169545 1.092036 47 H 6.795309 4.715334 3.510895 2.171498 1.092344 48 H 5.800466 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243124 5.748522 10.258709 6.749531 27 C 4.882184 7.240851 6.554882 10.498124 7.363962 28 C 6.137852 8.534726 7.908919 11.833944 8.745475 29 C 6.585747 8.991435 8.551317 12.879553 9.539210 30 C 5.874216 8.214204 7.955361 12.693982 9.079916 31 C 4.527826 6.848386 6.598258 11.451290 7.747349 32 H 6.812735 8.022394 7.120216 8.897863 7.200424 33 H 5.697669 7.608846 7.193526 11.235593 8.050080 34 H 2.452594 4.194871 3.175121 7.071900 3.772055 35 H 2.120056 4.267352 4.329135 9.790005 5.699095 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686530 4.593561 2.150956 41 H 4.904083 7.143392 6.283379 9.740151 6.905390 42 H 7.650929 10.059240 9.629153 13.898190 10.611102 43 H 6.517836 8.773333 8.654937 13.585791 9.854571 44 H 3.356147 5.095511 4.951148 9.787922 6.059443 45 H 2.579628 3.931014 3.509178 8.029974 4.423487 46 H 2.771812 4.805730 4.202334 8.590451 5.102798 47 H 2.697411 4.501044 4.416711 9.468518 5.611702 48 H 3.440360 5.716470 5.412469 10.249625 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005829 9.042377 8.997995 7.904710 6.702560 27 C 8.678799 9.581032 9.337511 8.131722 7.056592 28 C 10.061997 10.964325 10.698005 9.472061 8.421354 29 C 10.818286 11.820303 11.680845 10.510354 9.378142 30 C 10.293814 11.396385 11.419523 10.343132 9.121282 31 C 8.937341 10.064356 10.147691 9.121944 7.867681 32 H 7.958794 8.392561 8.116822 7.367883 6.879455 33 H 9.047086 10.005586 10.068172 9.183621 8.136077 34 H 5.091480 5.978189 5.818181 4.709140 3.526682 35 H 6.793391 8.061473 8.385694 7.534679 6.162442 36 H 2.942656 4.262008 5.272423 5.281551 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238908 9.026210 8.650755 7.392226 6.418939 42 H 11.896282 12.887151 12.719681 11.529540 10.419260 43 H 11.021479 12.176224 12.282709 11.252645 9.998052 44 H 6.996739 8.149102 8.469477 7.717623 6.493457 45 H 5.341771 6.429191 6.724721 6.024402 4.851698 46 H 6.461543 7.448700 7.319067 6.159412 4.927926 47 H 6.817034 7.974629 8.117515 7.145044 5.828660 48 H 7.844087 8.946224 8.938036 7.824646 6.542571 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559233 5.492068 6.269225 7.036514 7.090091 33 H 3.050300 3.544699 3.919478 3.900481 3.445959 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758508 4.040211 4.998743 5.055822 4.099580 36 H 7.296777 8.316046 9.604892 10.031242 9.209536 37 H 8.304548 9.118237 10.487067 11.128988 10.480185 38 H 10.013695 10.597166 11.981344 12.807197 12.337561 39 H 8.131744 8.174312 9.461582 10.592667 10.567074 40 H 5.898164 6.137402 7.480420 8.486091 8.320243 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752845 3.993142 4.928736 4.988026 4.059302 45 H 3.461362 4.469103 5.690037 6.121689 5.431062 46 H 3.332404 3.678421 4.770594 5.476009 5.248165 47 H 4.010132 4.742978 5.666651 5.989812 5.425336 48 H 2.668729 3.205900 3.956614 4.270783 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399113 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026439 4.940815 0.000000 35 H 2.823936 7.125605 4.717487 3.490635 0.000000 36 H 7.846057 8.836563 8.537573 5.235119 5.212419 37 H 9.101536 8.416500 9.218536 5.621950 6.806311 38 H 10.990887 9.139065 10.837217 6.998904 8.928228 39 H 9.422371 7.415759 9.463998 4.995836 8.072155 40 H 7.124667 6.526403 7.564060 2.752201 5.623872 41 H 3.367027 5.154277 4.127988 3.169632 4.522690 42 H 3.386795 7.794829 4.662470 6.930414 6.063095 43 H 2.135611 7.882597 3.961374 6.556478 4.572285 44 H 2.821873 5.161066 2.695769 3.633810 2.562408 45 H 4.113932 4.605667 3.796518 2.540018 3.070412 46 H 4.258875 7.390188 6.180698 2.647527 3.061409 47 H 4.432541 8.586684 6.758139 3.888601 2.512407 48 H 3.076592 7.833211 5.640913 3.742589 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291903 4.957375 4.303540 0.000000 40 H 4.747524 4.298136 4.956574 2.472076 0.000000 41 H 8.219127 8.789848 10.064655 7.332331 5.455052 42 H 11.095166 12.212057 13.878554 11.571080 9.507501 43 H 9.719624 11.124162 13.085639 11.528974 9.238523 44 H 5.985580 7.000101 8.945265 8.242352 6.075991 45 H 4.836510 5.447474 7.241170 6.598957 4.561477 46 H 5.816590 6.899036 8.475629 6.380657 4.040590 47 H 5.393016 7.007439 8.908435 7.556044 5.157848 48 H 6.714291 8.125816 9.936716 8.085656 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475967 5.984984 4.539082 0.000000 45 H 4.538462 7.176859 6.087657 1.771928 0.000000 46 H 3.518058 6.435860 6.082576 4.762062 4.411480 47 H 4.911876 6.909237 6.005731 4.906638 4.853126 48 H 3.563947 5.171994 4.573549 4.424021 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720822893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296258681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000005 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2266 859. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000002020 0.000001307 2 9 0.000000419 0.000001851 0.000001237 3 9 -0.000001595 -0.000000553 -0.000000689 4 8 -0.000000472 -0.000000313 -0.000000338 5 7 0.000001513 -0.000000474 0.000000034 6 7 0.000001660 -0.000001138 -0.000000270 7 7 0.000002171 -0.000001483 -0.000000538 8 7 -0.000000390 0.000000328 0.000000099 9 7 -0.000000082 -0.000003024 -0.000002012 10 6 0.000002045 -0.000001751 -0.000000631 11 6 0.000001834 -0.000000465 0.000000073 12 6 0.000001161 0.000000361 0.000000396 13 6 -0.000000115 0.000000361 0.000000295 14 6 -0.000000542 0.000001249 0.000000626 15 6 -0.000001745 0.000001321 0.000000485 16 6 -0.000000203 0.000001040 0.000000669 17 6 0.000000225 0.000001289 0.000000872 18 6 -0.000000018 0.000000428 0.000000267 19 6 0.000000019 -0.000002602 -0.000001468 20 6 -0.000000086 -0.000000327 -0.000000199 21 6 0.000000495 -0.000000359 -0.000000138 22 6 0.000000385 -0.000000995 -0.000000550 23 6 -0.000000074 -0.000001733 -0.000001144 24 6 -0.000000618 -0.000001705 -0.000001329 25 6 -0.000000590 -0.000001003 -0.000000744 26 6 -0.000000345 0.000000565 0.000000219 27 6 -0.000000891 -0.000000074 -0.000000220 28 6 -0.000001069 0.000000012 -0.000000242 29 6 -0.000000822 0.000000768 0.000000305 30 6 -0.000000328 0.000001339 0.000000776 31 6 -0.000000144 0.000001223 0.000000769 32 1 0.000002295 -0.000002435 -0.000001019 33 1 0.000001772 -0.000000026 0.000000372 34 1 -0.000000435 -0.000000340 -0.000000278 35 1 -0.000000245 0.000001812 0.000001089 36 1 0.000000433 0.000001505 0.000001052 37 1 0.000000945 0.000000167 0.000000315 38 1 0.000000913 -0.000001087 -0.000000485 39 1 -0.000001003 -0.000002247 -0.000001627 40 1 -0.000000997 -0.000000968 -0.000000813 41 1 -0.000001109 -0.000000614 -0.000000624 42 1 -0.000000988 0.000000791 0.000000267 43 1 -0.000000091 0.000001899 0.000001183 44 1 0.000001357 0.000000894 0.000000878 45 1 0.000001256 0.000000244 0.000000429 46 1 -0.000002045 0.000000804 0.000000053 47 1 -0.000002022 0.000001924 0.000000764 48 1 -0.000001925 0.000001520 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003024 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000237 RMS 0.000000058 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -6.82D-12 DEPred=-7.86D-12 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00290 0.00491 0.00642 0.00742 Eigenvalues --- 0.00864 0.01097 0.01376 0.01559 0.01832 Eigenvalues --- 0.01873 0.01929 0.01987 0.02105 0.02135 Eigenvalues --- 0.02159 0.02173 0.02182 0.02184 0.02208 Eigenvalues --- 0.02210 0.02222 0.02233 0.02244 0.02258 Eigenvalues --- 0.02264 0.02282 0.02321 0.02442 0.02521 Eigenvalues --- 0.02836 0.02935 0.03077 0.04225 0.04302 Eigenvalues --- 0.04743 0.04959 0.05295 0.05511 0.05588 Eigenvalues --- 0.05768 0.06030 0.06360 0.06811 0.06987 Eigenvalues --- 0.07471 0.08423 0.09056 0.09702 0.12198 Eigenvalues --- 0.13916 0.14357 0.15309 0.15526 0.15945 Eigenvalues --- 0.15984 0.15995 0.16001 0.16005 0.16009 Eigenvalues --- 0.16011 0.16046 0.16085 0.16718 0.17787 Eigenvalues --- 0.18789 0.19815 0.20992 0.21332 0.21984 Eigenvalues --- 0.22667 0.22970 0.23433 0.23572 0.23830 Eigenvalues --- 0.24157 0.24552 0.24732 0.24879 0.24995 Eigenvalues --- 0.25038 0.25796 0.25928 0.26145 0.26778 Eigenvalues --- 0.27695 0.29164 0.29368 0.29805 0.30954 Eigenvalues --- 0.32941 0.33707 0.34244 0.34508 0.34598 Eigenvalues --- 0.34677 0.34759 0.34845 0.35058 0.35363 Eigenvalues --- 0.35438 0.35493 0.35508 0.35567 0.35595 Eigenvalues --- 0.35879 0.35986 0.36080 0.36364 0.37090 Eigenvalues --- 0.38095 0.40393 0.40951 0.41612 0.42421 Eigenvalues --- 0.42713 0.43511 0.44454 0.45863 0.46457 Eigenvalues --- 0.46749 0.47005 0.47060 0.47298 0.47702 Eigenvalues --- 0.47922 0.48252 0.48776 0.50592 0.52247 Eigenvalues --- 0.53174 0.53696 0.53986 0.55887 0.59688 Eigenvalues --- 0.62496 0.67235 1.28047 Eigenvalue 1 is 8.00D-06 Eigenvector: D64 D66 D68 D6 D7 1 0.32435 0.30227 0.26260 -0.24397 -0.19799 D36 D63 D30 D27 D65 1 -0.19175 0.18225 -0.17691 -0.16154 0.16018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.00373442D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23351 0.25765 0.27209 0.22331 0.01344 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.275643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927854 6.677459 2 9 0 -2.006631 10.812450 2.835601 3 9 0 2.412510 9.468888 0.000287 4 8 0 1.072992 8.393390 4.471685 5 7 0 1.117135 11.170052 5.084227 6 7 0 2.152195 10.906932 5.913872 7 7 0 2.698819 12.551854 4.461754 8 7 0 -0.511453 7.358162 6.486299 9 7 0 3.789857 4.281568 11.978327 10 6 0 3.071491 11.760098 5.502096 11 6 0 1.463175 12.146044 4.227236 12 6 0 -0.104857 10.396219 5.145466 13 6 0 -0.064428 9.169047 4.193659 14 6 0 -1.365220 8.319587 4.372328 15 6 0 -1.373918 7.104409 3.433670 16 6 0 -1.499469 7.859417 5.800514 17 6 0 -2.209285 7.235694 8.040672 18 6 0 -0.890996 7.007042 7.765399 19 6 0 2.997837 4.743929 11.268243 20 6 0 0.109622 6.428802 8.681401 21 6 0 -0.108402 6.398283 10.064245 22 6 0 0.832829 5.843378 10.916333 23 6 0 2.017462 5.315881 10.389506 24 6 0 2.251178 5.348591 9.010399 25 6 0 1.300479 5.902327 8.167269 26 6 0 0.062707 9.652300 2.751563 27 6 0 1.188250 9.325196 1.997440 28 6 0 1.313655 9.799303 0.701847 29 6 0 0.353469 10.599923 0.105927 30 6 0 -0.775091 10.932397 0.846879 31 6 0 -0.898896 10.457698 2.141352 32 1 0 4.042814 11.817541 5.972683 33 1 0 0.793146 12.525557 3.469305 34 1 0 0.904153 7.946038 5.320584 35 1 0 -2.219749 8.957259 4.136010 36 1 0 -2.757809 7.022107 8.945895 37 1 0 -1.011536 6.825425 10.485917 38 1 0 0.658262 5.825230 11.985889 39 1 0 3.169828 4.940016 8.605224 40 1 0 1.475238 5.923944 7.098105 41 1 0 1.961445 8.705069 2.430506 42 1 0 0.486041 10.953359 -0.909329 43 1 0 -1.558321 11.555706 0.432443 44 1 0 -0.946321 11.045113 4.901001 45 1 0 -0.210024 10.061570 6.177807 46 1 0 -0.494867 6.482314 3.614810 47 1 0 -2.270632 6.503212 3.600049 48 1 0 -1.365141 7.426833 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649054 4.244137 4.790033 0.000000 5 N 5.471991 3.865503 5.515289 2.843767 0.000000 6 N 5.994168 5.174989 6.091488 3.092326 1.352365 7 N 7.660710 5.273629 5.430594 4.465002 2.190565 8 N 2.553176 5.243592 7.421124 2.764205 4.375913 9 N 9.348824 12.642830 13.125503 8.979873 10.105606 10 C 7.269423 5.813394 5.996149 4.048514 2.083813 11 C 6.607072 3.969215 5.092691 3.780795 1.344149 12 C 4.096421 3.020839 5.802582 2.419222 1.447699 13 C 4.035569 2.883964 4.879498 1.404517 2.488618 14 C 2.848939 2.997884 5.891255 2.441351 3.846301 15 C 3.717709 3.808882 5.631689 2.954034 5.045705 16 C 1.733227 4.215250 7.178901 2.944226 4.280186 17 C 1.717993 6.318783 9.539180 4.985105 5.940102 18 C 2.539594 6.326823 8.790382 4.077715 5.343400 19 C 8.191563 11.531743 12.232526 7.950899 9.114502 20 C 3.986055 7.607121 9.481939 4.744407 6.036075 21 C 4.704283 8.679945 10.819744 6.054161 7.005162 22 C 6.078598 9.902144 11.610331 6.934964 7.903654 23 C 6.760584 10.171877 11.195509 6.736742 7.951597 24 C 6.292507 9.279592 9.908834 5.590961 7.112685 25 C 4.975486 7.966993 8.980901 4.462565 6.106365 26 C 5.265278 2.373851 3.622808 2.358887 2.976022 27 C 6.429404 3.622389 2.346930 2.646401 3.596777 28 C 7.599786 4.074760 1.344933 4.030656 4.595958 29 C 7.843675 3.614742 2.351606 4.944325 5.068699 30 C 6.923992 2.342241 3.608237 4.795955 4.646732 31 C 5.600114 1.354588 4.065380 3.685128 3.637629 32 H 8.070177 6.888198 6.621448 4.774688 3.125411 33 H 6.765008 3.342913 4.898944 4.261207 2.133152 34 H 4.126563 4.781644 5.735833 0.974299 3.239675 35 H 2.848932 2.275570 6.230875 3.357495 4.114653 36 H 2.453864 7.229569 10.618044 6.047645 6.865356 37 H 4.432328 8.684119 11.342858 6.555513 7.251571 38 H 6.777278 10.756477 12.649439 7.951774 8.741317 39 H 7.114967 9.724698 9.753418 5.780022 7.444751 40 H 4.914970 7.361375 7.989001 3.627402 5.630772 41 H 6.571628 4.511184 2.587053 2.247867 3.719038 42 H 8.877845 4.500863 2.596602 5.987760 6.030585 43 H 7.363395 2.555108 4.506559 5.765374 5.380139 44 H 4.130573 2.333295 6.146807 3.360591 2.075339 45 H 3.542152 3.868069 6.737263 2.709208 2.045972 46 H 4.208279 4.652169 5.516996 2.616224 5.170360 47 H 3.467238 4.384474 6.609489 3.938571 5.954758 48 H 4.613250 3.474533 4.914454 3.348390 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473976 6.432656 0.000000 9 N 9.129896 11.228841 7.624243 0.000000 10 C 1.320060 1.359439 5.760485 9.918974 0.000000 11 C 2.203381 1.321551 5.650339 11.284629 2.088278 12 C 2.438352 3.602059 3.345585 9.962216 3.475131 13 C 3.300423 4.376162 2.955560 9.967147 4.273118 14 C 4.630649 5.868261 2.474293 10.036515 5.726944 15 C 5.748396 6.878867 3.182260 10.375171 6.761323 16 C 4.757609 6.437148 1.302970 8.885007 6.016481 17 C 6.084716 8.072156 2.305148 7.760264 7.402783 18 C 5.281884 7.385512 1.379651 6.862023 6.589035 19 C 8.207740 10.362499 6.482000 1.159868 9.081878 20 C 5.646678 7.874080 2.463315 5.387436 6.877744 21 C 6.531754 8.782644 3.726328 4.831213 7.724894 22 C 7.239124 9.494586 4.871024 3.508717 8.326653 23 C 7.163051 9.378795 5.079503 2.595292 8.156328 24 C 6.363445 8.530976 4.247539 3.509227 7.354490 25 C 5.554214 7.739665 2.868486 4.831980 6.674812 26 C 3.992525 4.275658 4.420518 11.307944 4.589228 27 C 4.332380 4.331972 5.187298 11.481492 4.664542 28 C 5.393996 4.861288 6.538354 12.795936 5.475133 29 C 6.087848 5.318264 7.208762 13.881076 6.152421 30 C 5.851843 5.268587 6.681895 13.747051 6.095270 31 C 4.872666 4.765848 5.351243 12.525777 5.362352 32 H 2.099312 2.151382 6.394624 9.639639 1.080842 33 H 3.231543 2.148776 6.124231 12.220765 3.147860 34 H 3.267490 5.017167 1.925728 8.129033 4.390598 35 H 5.106458 6.100782 3.316511 10.930663 6.141606 36 H 6.956519 8.969973 3.347934 7.718688 8.263719 37 H 6.897209 9.102157 4.065814 5.634881 8.115453 38 H 8.057600 10.296793 5.827831 3.491395 9.115147 39 H 6.624427 8.679301 4.887648 3.492251 7.493503 40 H 5.166319 7.237174 2.525516 5.645479 6.257472 41 H 4.125340 4.412193 4.937494 10.680419 4.472143 42 H 7.023838 6.024958 8.283462 14.883538 6.960011 43 H 6.650932 5.945663 7.440731 14.656860 6.868647 44 H 3.262790 3.968658 4.036817 10.874993 4.124964 45 H 2.522772 4.196156 2.737597 9.113370 3.756318 46 H 5.645340 6.910591 3.002138 9.651454 6.643475 47 H 6.656419 7.875535 3.486558 10.576425 7.732458 48 H 6.074512 6.861003 4.184773 11.331406 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760529 2.549246 1.563830 0.000000 15 C 5.839257 3.921323 2.560289 1.535517 0.000000 16 C 5.443127 2.968062 2.521202 1.506484 2.487519 17 C 7.220858 4.774908 4.810174 3.917144 4.683966 18 C 6.668588 4.355294 4.256149 3.668868 4.359652 19 C 10.330647 8.891765 8.888694 8.909278 9.277103 20 C 7.372825 5.318763 5.261090 4.931363 5.495090 21 C 8.341300 6.338603 6.491752 6.137501 6.787095 22 C 9.212218 7.410164 7.553773 7.333964 7.902542 23 C 9.215853 7.603554 7.587468 7.528029 7.942540 24 C 8.348950 6.779908 6.569543 6.589146 6.879253 25 C 7.384737 5.594759 5.322031 5.229787 5.568156 26 C 3.218334 2.512422 1.526217 2.538105 3.003483 27 C 3.606210 3.567813 2.533173 3.629263 3.682304 28 C 4.237677 4.702578 3.806453 4.778950 4.684908 29 C 4.539507 5.064437 4.351046 5.133810 5.126047 30 C 4.231971 4.383441 3.849076 4.427620 4.658710 31 C 3.575024 3.107890 2.562991 3.125097 3.624953 32 H 3.131939 4.461796 5.200854 6.636538 7.615851 33 H 1.080476 2.854822 3.539248 4.812917 5.838346 34 H 4.375839 2.655589 1.924541 2.487725 3.075449 35 H 4.872433 2.749978 2.166469 1.092105 2.154476 36 H 8.144764 5.732891 5.869191 4.953814 5.683885 37 H 8.579293 6.487916 6.781009 6.303458 7.067060 38 H 10.039785 8.262426 8.510126 8.263329 8.882933 39 H 8.602690 7.243178 6.914262 7.064387 7.216314 40 H 6.852486 5.129400 4.619207 4.608380 4.789496 41 H 3.913671 3.807966 2.725463 3.871172 3.833158 42 H 5.362983 6.109019 5.433901 6.185453 6.093891 43 H 4.886552 5.066513 4.698362 5.102201 5.371724 44 H 2.733437 1.090361 2.190363 2.807751 4.226707 45 H 3.308981 1.090311 2.180513 2.762016 4.198778 46 H 6.023855 4.220624 2.781884 2.169544 1.092036 47 H 6.795309 4.715336 3.510896 2.171498 1.092344 48 H 5.800464 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734861 6.613639 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972908 4.411624 3.775457 2.453546 2.420882 23 C 6.316425 5.202700 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764803 2.453768 2.421024 25 C 4.155891 3.756638 2.486857 3.720074 1.399873 26 C 3.866643 6.243125 5.748521 10.258700 6.749527 27 C 4.882184 7.240851 6.554880 10.498114 7.363958 28 C 6.137852 8.534726 7.908918 11.833934 8.745471 29 C 6.585748 8.991436 8.551316 12.879544 9.539207 30 C 5.874218 8.214207 7.955361 12.693973 9.079914 31 C 4.527828 6.848388 6.598258 11.451281 7.747346 32 H 6.812730 8.022384 7.120197 8.897804 7.200393 33 H 5.697673 7.608853 7.193522 11.235561 8.050067 34 H 2.452597 4.194873 3.175121 7.071893 3.772052 35 H 2.120056 4.267351 4.329134 9.790001 5.699092 36 H 3.489689 1.079781 2.208798 6.611419 2.940091 37 H 4.822885 2.753569 2.729237 4.584729 2.161153 38 H 6.859488 5.077102 4.648593 2.675414 3.403666 39 H 6.179937 5.875687 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686531 4.593560 2.150957 41 H 4.904081 7.143390 6.283376 9.740141 6.905385 42 H 7.650930 10.059242 9.629152 13.898180 10.611099 43 H 6.517838 8.773335 8.654936 13.585781 9.854568 44 H 3.356153 5.095517 4.951147 9.787905 6.059437 45 H 2.579631 3.931015 3.509175 8.029957 4.423478 46 H 2.771812 4.805733 4.202339 8.590460 5.102805 47 H 2.697412 4.501047 4.416716 9.468529 5.611710 48 H 3.440361 5.716472 5.412472 10.249632 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386117 0.000000 26 C 8.005824 9.042369 8.997987 7.904704 6.702555 27 C 8.678794 9.581025 9.337503 8.131715 7.056587 28 C 10.061992 10.964318 10.697998 9.472055 8.421350 29 C 10.818281 11.820296 11.680838 10.510348 9.378138 30 C 10.293809 11.396378 11.419516 10.343126 9.121278 31 C 8.937336 10.064349 10.147684 9.121938 7.867677 32 H 7.958758 8.392515 8.116770 7.367835 6.879416 33 H 9.047072 10.005565 10.068146 9.183595 8.136058 34 H 5.091476 5.978184 5.818175 4.709134 3.526677 35 H 6.793388 8.061469 8.385691 7.534676 6.162440 36 H 2.942656 4.262009 5.272423 5.281551 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147630 40 H 3.395718 3.872731 3.390733 2.142424 1.083569 41 H 8.238902 9.026202 8.650747 7.392218 6.418933 42 H 11.896277 12.887144 12.719674 11.529534 10.419255 43 H 11.021474 12.176217 12.282701 11.252639 9.998049 44 H 6.996730 8.149089 8.469463 7.717611 6.493448 45 H 5.341760 6.429177 6.724706 6.024389 4.851688 46 H 6.461550 7.448709 7.319076 6.159421 4.927934 47 H 6.817043 7.974639 8.117526 7.145054 5.828670 48 H 7.844092 8.946230 8.938042 7.824652 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559238 5.492073 6.269234 7.036525 7.090102 33 H 3.050295 3.544687 3.919466 3.900474 3.445960 34 H 3.196753 3.609165 4.993497 5.876989 5.634912 35 H 2.758511 4.040213 4.998745 5.055825 4.099584 36 H 7.296778 8.316047 9.604893 10.031244 9.209539 37 H 8.304544 9.118232 10.487063 11.128983 10.480180 38 H 10.013687 10.597158 11.981336 12.807189 12.337553 39 H 8.131738 8.174305 9.461576 10.592661 10.567068 40 H 5.898161 6.137399 7.480417 8.486089 8.320241 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752844 3.993141 4.928735 4.988024 4.059302 45 H 3.461363 4.469104 5.690037 6.121689 5.431062 46 H 3.332401 3.678416 4.770589 5.476005 5.248162 47 H 4.010132 4.742976 5.666649 5.989811 5.425336 48 H 2.668728 3.205897 3.956611 4.270782 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399122 0.000000 33 H 2.983706 4.162755 0.000000 34 H 4.434742 5.026426 4.940805 0.000000 35 H 2.823939 7.125607 4.717498 3.490637 0.000000 36 H 7.846060 8.836552 8.537580 5.235121 5.212419 37 H 9.101531 8.416470 9.218526 5.621948 6.806307 38 H 10.990879 9.139017 10.837194 6.998899 8.928223 39 H 9.422365 7.415708 9.463969 4.995829 8.072153 40 H 7.124665 6.526370 7.564042 2.752196 5.623872 41 H 3.367027 5.154279 4.127972 3.169629 4.522691 42 H 3.386795 7.794841 4.662463 6.930413 6.063098 43 H 2.135611 7.882609 3.961381 6.556478 4.572289 44 H 2.821874 5.161067 2.695776 3.633809 2.562414 45 H 4.113932 4.605664 3.796520 2.540019 3.070413 46 H 4.258873 7.390180 6.180690 2.647529 3.061408 47 H 4.432541 8.586680 6.758141 3.888604 2.512407 48 H 3.076590 7.833210 5.640910 3.742592 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291903 4.957376 4.303541 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789843 10.064647 7.332323 5.455047 42 H 11.095168 12.212052 13.878546 11.571073 9.507499 43 H 9.719627 11.124157 13.085630 11.528968 9.238522 44 H 5.985586 7.000094 8.945251 8.242339 6.075985 45 H 4.836512 5.447464 7.241154 6.598944 4.561469 46 H 5.816593 6.899042 8.475638 6.380666 4.040598 47 H 5.393020 7.007447 8.908445 7.556054 5.157857 48 H 6.714294 8.125820 9.936721 8.085663 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475964 5.984983 4.539081 0.000000 45 H 4.538463 7.176859 6.087656 1.771927 0.000000 46 H 3.518052 6.435857 6.082574 4.762062 4.411481 47 H 4.911872 6.909237 6.005732 4.906643 4.853128 48 H 3.563944 5.171993 4.573548 4.424023 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726197025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301632701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000013 -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 6.00D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3667 3479. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 0.000001934 0.000001101 2 9 0.000000466 0.000001767 0.000001321 3 9 -0.000001572 -0.000000549 -0.000000674 4 8 -0.000000645 -0.000000339 -0.000000112 5 7 0.000001742 -0.000000317 -0.000000049 6 7 0.000001561 -0.000001099 -0.000000367 7 7 0.000002191 -0.000001521 -0.000000369 8 7 -0.000000120 0.000000358 0.000000340 9 7 -0.000000069 -0.000003148 -0.000001944 10 6 0.000002205 -0.000001761 -0.000000567 11 6 0.000001597 -0.000000370 0.000000003 12 6 0.000000955 0.000000109 0.000000464 13 6 -0.000000014 0.000000196 -0.000000028 14 6 -0.000000566 0.000001152 0.000000711 15 6 -0.000001492 0.000001339 0.000000431 16 6 -0.000000583 0.000001458 0.000000383 17 6 0.000000448 0.000001341 0.000000820 18 6 -0.000000130 0.000000291 0.000000501 19 6 -0.000000092 -0.000002505 -0.000001588 20 6 0.000000144 -0.000000357 -0.000000301 21 6 0.000000506 -0.000000234 -0.000000261 22 6 0.000000784 -0.000001309 -0.000000597 23 6 -0.000000173 -0.000001691 -0.000001129 24 6 -0.000000406 -0.000001745 -0.000000883 25 6 -0.000001044 -0.000000904 -0.000000696 26 6 -0.000000709 0.000000507 0.000000182 27 6 -0.000000863 0.000000033 -0.000000222 28 6 -0.000001075 0.000000101 -0.000000276 29 6 -0.000000779 0.000000569 0.000000290 30 6 -0.000000411 0.000001343 0.000000843 31 6 -0.000000006 0.000001329 0.000000912 32 1 0.000002305 -0.000002426 -0.000001016 33 1 0.000001659 -0.000000041 0.000000400 34 1 -0.000000472 -0.000000327 -0.000000290 35 1 -0.000000203 0.000002024 0.000001006 36 1 0.000000417 0.000001517 0.000000983 37 1 0.000000867 0.000000162 0.000000218 38 1 0.000000934 -0.000001160 -0.000000549 39 1 -0.000001093 -0.000002212 -0.000001583 40 1 -0.000001023 -0.000000903 -0.000000846 41 1 -0.000001073 -0.000000601 -0.000000692 42 1 -0.000001027 0.000000785 0.000000251 43 1 -0.000000038 0.000001877 0.000001126 44 1 0.000001466 0.000001036 0.000000759 45 1 0.000001263 0.000000123 0.000000519 46 1 -0.000002086 0.000000733 0.000000025 47 1 -0.000002101 0.000001914 0.000000816 48 1 -0.000001967 0.000001521 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000459 RMS 0.000000113 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 23 24 25 26 27 28 29 30 31 DE= -5.82D-11 DEPred=-4.28D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00294 0.00431 0.00679 0.00806 Eigenvalues --- 0.00888 0.00957 0.01235 0.01517 0.01660 Eigenvalues --- 0.01847 0.01903 0.02010 0.02036 0.02116 Eigenvalues --- 0.02152 0.02170 0.02180 0.02203 0.02208 Eigenvalues --- 0.02211 0.02223 0.02239 0.02243 0.02259 Eigenvalues --- 0.02272 0.02284 0.02315 0.02355 0.02489 Eigenvalues --- 0.02725 0.03127 0.03688 0.04312 0.04595 Eigenvalues --- 0.04737 0.05030 0.05503 0.05565 0.05615 Eigenvalues --- 0.05865 0.06464 0.06707 0.07326 0.07535 Eigenvalues --- 0.08056 0.08444 0.09300 0.09726 0.12434 Eigenvalues --- 0.14332 0.15193 0.15393 0.15725 0.15942 Eigenvalues --- 0.15998 0.15999 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16055 0.16064 0.16907 0.18222 Eigenvalues --- 0.19228 0.20012 0.21249 0.21836 0.22023 Eigenvalues --- 0.22842 0.22903 0.23336 0.23639 0.24093 Eigenvalues --- 0.24584 0.24607 0.24853 0.24932 0.25082 Eigenvalues --- 0.25566 0.25702 0.25873 0.26074 0.26872 Eigenvalues --- 0.28856 0.29527 0.30213 0.30934 0.31963 Eigenvalues --- 0.33042 0.33241 0.34373 0.34515 0.34612 Eigenvalues --- 0.34710 0.34760 0.34815 0.35141 0.35385 Eigenvalues --- 0.35498 0.35515 0.35569 0.35591 0.35633 Eigenvalues --- 0.35915 0.35974 0.36129 0.36305 0.37735 Eigenvalues --- 0.38441 0.40343 0.41063 0.41672 0.42554 Eigenvalues --- 0.42700 0.43599 0.45483 0.45882 0.46507 Eigenvalues --- 0.46880 0.47067 0.47397 0.47748 0.47897 Eigenvalues --- 0.48213 0.48501 0.49600 0.52310 0.52437 Eigenvalues --- 0.53184 0.53517 0.54063 0.56234 0.59784 Eigenvalues --- 0.63476 0.66744 1.27962 Eigenvalue 1 is 9.35D-06 Eigenvector: D16 D15 D14 D66 D19 1 -0.32333 -0.29893 -0.26198 -0.25305 -0.25143 D64 D68 D65 D63 D18 1 -0.25136 -0.23974 -0.23392 -0.23222 -0.22703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.02351497D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08122 0.20312 0.33674 0.27084 0.10809 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00001 -0.84828 D7 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06781 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00000 0.00000 2.83193 D74 -0.30743 0.00000 0.00000 0.00000 0.00000 -0.30743 D75 -0.32084 0.00000 0.00000 0.00000 0.00000 -0.32084 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.181123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927868 6.677465 2 9 0 -2.006631 10.812444 2.835597 3 9 0 2.412516 9.468890 0.000289 4 8 0 1.072995 8.393396 4.471690 5 7 0 1.117130 11.170063 5.084221 6 7 0 2.152192 10.906950 5.913866 7 7 0 2.698808 12.551870 4.461742 8 7 0 -0.511449 7.358165 6.486302 9 7 0 3.789846 4.281537 11.978327 10 6 0 3.071485 11.760118 5.502086 11 6 0 1.463164 12.146054 4.227227 12 6 0 -0.104859 10.396225 5.145464 13 6 0 -0.064425 9.169050 4.193660 14 6 0 -1.365215 8.319589 4.372331 15 6 0 -1.373912 7.104407 3.433677 16 6 0 -1.499464 7.859423 5.800518 17 6 0 -2.209279 7.235706 8.040678 18 6 0 -0.890992 7.007047 7.765403 19 6 0 2.997830 4.743905 11.268243 20 6 0 0.109624 6.428800 8.681404 21 6 0 -0.108400 6.398280 10.064248 22 6 0 0.832828 5.843367 10.916335 23 6 0 2.017458 5.315865 10.389507 24 6 0 2.251174 5.348576 9.010400 25 6 0 1.300477 5.902319 8.167272 26 6 0 0.062709 9.652299 2.751563 27 6 0 1.188255 9.325198 1.997442 28 6 0 1.313659 9.799302 0.701848 29 6 0 0.353470 10.599916 0.105924 30 6 0 -0.775091 10.932389 0.846875 31 6 0 -0.898895 10.457694 2.141349 32 1 0 4.042808 11.817566 5.972671 33 1 0 0.793132 12.525562 3.469296 34 1 0 0.904154 7.946043 5.320588 35 1 0 -2.219745 8.957260 4.136010 36 1 0 -2.757804 7.022123 8.945900 37 1 0 -1.011532 6.825426 10.485920 38 1 0 0.658261 5.825218 11.985891 39 1 0 3.169821 4.939997 8.605224 40 1 0 1.475236 5.923936 7.098107 41 1 0 1.961452 8.705075 2.430509 42 1 0 0.486040 10.953350 -0.909333 43 1 0 -1.558323 11.555694 0.432436 44 1 0 -0.946324 11.045116 4.900997 45 1 0 -0.210023 10.061576 6.177806 46 1 0 -0.494861 6.482313 3.614819 47 1 0 -2.270626 6.503211 3.600058 48 1 0 -1.365136 7.426828 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649050 4.244137 4.790034 0.000000 5 N 5.471984 3.865500 5.515286 2.843770 0.000000 6 N 5.994163 5.174986 6.091484 3.092328 1.352365 7 N 7.660702 5.273624 5.430589 4.465005 2.190564 8 N 2.553176 5.243593 7.421125 2.764205 4.375919 9 N 9.348824 12.642840 13.125511 8.979881 10.105637 10 C 7.269417 5.813390 5.996143 4.048517 2.083813 11 C 6.607063 3.969210 5.092689 3.780799 1.344150 12 C 4.096413 3.020838 5.802581 2.419222 1.447700 13 C 4.035566 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997881 5.891256 2.441350 3.846301 15 C 3.717710 3.808881 5.631693 2.954034 5.045706 16 C 1.733226 4.215247 7.178902 2.944224 4.280185 17 C 1.717993 6.318780 9.539180 4.985102 5.940101 18 C 2.539595 6.326823 8.790383 4.077715 5.343407 19 C 8.191563 11.531752 12.232533 7.950906 9.114530 20 C 3.986055 7.607124 9.481942 4.744409 6.036089 21 C 4.704283 8.679949 10.819747 6.054163 7.005177 22 C 6.078599 9.902150 11.610335 6.934968 7.903674 23 C 6.760585 10.171884 11.195514 6.736747 7.951622 24 C 6.292507 9.279599 9.908840 5.590968 7.112710 25 C 4.975486 7.966997 8.980905 4.462571 6.106386 26 C 5.265275 2.373851 3.622808 2.358888 2.976022 27 C 6.429402 3.622389 2.346930 2.646402 3.596776 28 C 7.599784 4.074760 1.344933 4.030658 4.595956 29 C 7.843672 3.614742 2.351606 4.944326 5.068697 30 C 6.923988 2.342241 3.608237 4.795956 4.646729 31 C 5.600109 1.354588 4.065380 3.685128 3.637626 32 H 8.070172 6.888194 6.621441 4.774691 3.125411 33 H 6.764997 3.342906 4.898945 4.261210 2.133151 34 H 4.126558 4.781642 5.735834 0.974299 3.239681 35 H 2.848932 2.275566 6.230874 3.357493 4.114649 36 H 2.453863 7.229565 10.618043 6.047642 6.865355 37 H 4.432328 8.684122 11.342860 6.555513 7.251581 38 H 6.777278 10.756484 12.649443 7.951777 8.741337 39 H 7.114967 9.724705 9.753425 5.780030 7.444779 40 H 4.914969 7.361379 7.989006 3.627409 5.630793 41 H 6.571628 4.511184 2.587052 2.247870 3.719037 42 H 8.877842 4.500863 2.596602 5.987762 6.030583 43 H 7.363391 2.555110 4.506558 5.765374 5.380136 44 H 4.130563 2.333295 6.146807 3.360592 2.075338 45 H 3.542144 3.868070 6.737262 2.709205 2.045973 46 H 4.208281 4.652168 5.517002 2.616226 5.170364 47 H 3.467241 4.384471 6.609494 3.938571 5.954758 48 H 4.613251 3.474532 4.914459 3.348391 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473985 6.432663 0.000000 9 N 9.129934 11.228883 7.624245 0.000000 10 C 1.320060 1.359439 5.760493 9.919018 0.000000 11 C 2.203382 1.321551 5.650346 11.284664 2.088278 12 C 2.438352 3.602059 3.345590 9.962236 3.475132 13 C 3.300423 4.376162 2.955562 9.967158 4.273118 14 C 4.630650 5.868260 2.474293 10.036518 5.726944 15 C 5.748398 6.878867 3.182256 10.375164 6.761324 16 C 4.757610 6.437147 1.302971 8.885009 6.016481 17 C 6.084717 8.072155 2.305148 7.760264 7.402784 18 C 5.281894 7.385519 1.379651 6.862024 6.589045 19 C 8.207776 10.362537 6.482002 1.159868 9.081918 20 C 5.646696 7.874097 2.463316 5.387436 6.877764 21 C 6.531772 8.782662 3.726328 4.831213 7.724914 22 C 7.239150 9.494612 4.871025 3.508717 8.326681 23 C 7.163082 9.378827 5.079504 2.595292 8.156363 24 C 6.363477 8.531008 4.247541 3.509227 7.354526 25 C 5.554241 7.739690 2.868487 4.831980 6.674841 26 C 3.992524 4.275656 4.420519 11.307953 4.589227 27 C 4.332377 4.331970 5.187300 11.481501 4.664538 28 C 5.393993 4.861283 6.538355 12.795945 5.475129 29 C 6.087845 5.318260 7.208762 13.881085 6.152416 30 C 5.851840 5.268582 6.681895 13.747062 6.095266 31 C 4.872663 4.765843 5.351244 12.525787 5.362348 32 H 2.099312 2.151382 6.394633 9.639690 1.080842 33 H 3.231543 2.148777 6.124234 12.220795 3.147861 34 H 3.267498 5.017174 1.925726 8.129042 4.390607 35 H 5.106456 6.100777 3.316512 10.930668 6.141603 36 H 6.956521 8.969972 3.347934 7.718688 8.263720 37 H 6.897222 9.102170 4.065814 5.634881 8.115468 38 H 8.057625 10.296819 5.827832 3.491395 9.115175 39 H 6.624463 8.679338 4.887649 3.492251 7.493543 40 H 5.166345 7.237199 2.525516 5.645479 6.257500 41 H 4.125338 4.412192 4.937496 10.680428 4.472141 42 H 7.023835 6.024953 8.283463 14.883548 6.960006 43 H 6.650929 5.945657 7.440732 14.656871 6.868643 44 H 3.262789 3.968657 4.036820 10.875013 4.124963 45 H 2.522772 4.196156 2.737602 9.113389 3.756319 46 H 5.645345 6.910595 3.002134 9.651445 6.643480 47 H 6.656421 7.875534 3.486553 10.576414 7.732459 48 H 6.074513 6.861003 4.184770 11.331401 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346223 1.553551 0.000000 14 C 4.760528 2.549245 1.563830 0.000000 15 C 5.839258 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968060 2.521201 1.506484 2.487519 17 C 7.220857 4.774906 4.810173 3.917144 4.683965 18 C 6.668594 4.355297 4.256151 3.668868 4.359649 19 C 10.330679 8.891784 8.888703 8.909281 9.277097 20 C 7.372840 5.318772 5.261094 4.931364 5.495086 21 C 8.341315 6.338613 6.491757 6.137502 6.787091 22 C 9.212240 7.410177 7.553780 7.333966 7.902537 23 C 9.215879 7.603570 7.587476 7.528030 7.942534 24 C 8.348977 6.779925 6.569552 6.589148 6.879246 25 C 7.384758 5.594772 5.322037 5.229788 5.568149 26 C 3.218334 2.512422 1.526216 2.538104 3.003484 27 C 3.606210 3.567812 2.533173 3.629264 3.682307 28 C 4.237676 4.702577 3.806453 4.778950 4.684911 29 C 4.539504 5.064436 4.351045 5.133809 5.126048 30 C 4.231968 4.383440 3.849075 4.427619 4.658710 31 C 3.575021 3.107890 2.562991 3.125096 3.624953 32 H 3.131939 4.461796 5.200854 6.636539 7.615853 33 H 1.080476 2.854821 3.539248 4.812914 5.838344 34 H 4.375845 2.655591 1.924541 2.487722 3.075446 35 H 4.872428 2.749975 2.166468 1.092105 2.154476 36 H 8.144761 5.732888 5.869189 4.953813 5.683884 37 H 8.579304 6.487922 6.781012 6.303458 7.067056 38 H 10.039807 8.262439 8.510133 8.263331 8.882928 39 H 8.602721 7.243196 6.914271 7.064388 7.216306 40 H 6.852507 5.129413 4.619214 4.608380 4.789489 41 H 3.913672 3.807966 2.725464 3.871174 3.833162 42 H 5.362981 6.109019 5.433900 6.185452 6.093892 43 H 4.886548 5.066514 4.698362 5.102200 5.371723 44 H 2.733435 1.090362 2.190364 2.807749 4.226706 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023858 4.220625 2.781886 2.169544 1.092036 47 H 6.795308 4.715335 3.510895 2.171498 1.092344 48 H 5.800464 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155893 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243123 5.748522 10.258709 6.749531 27 C 4.882184 7.240850 6.554882 10.498122 7.363961 28 C 6.137853 8.534726 7.908919 11.833942 8.745474 29 C 6.585747 8.991435 8.551316 12.879552 9.539210 30 C 5.874216 8.214205 7.955362 12.693982 9.079916 31 C 4.527826 6.848386 6.598258 11.451290 7.747349 32 H 6.812731 8.022387 7.120208 8.897851 7.200415 33 H 5.697670 7.608848 7.193526 11.235588 8.050078 34 H 2.452593 4.194870 3.175120 7.071900 3.772054 35 H 2.120056 4.267351 4.329135 9.790005 5.699095 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179939 5.875687 4.633378 2.675762 3.403989 40 H 3.778715 4.023037 2.686531 4.593561 2.150956 41 H 4.904083 7.143391 6.283378 9.740149 6.905388 42 H 7.650929 10.059240 9.629152 13.898189 10.611102 43 H 6.517837 8.773334 8.654937 13.585791 9.854571 44 H 3.356149 5.095513 4.951150 9.787923 6.059445 45 H 2.579628 3.931013 3.509179 8.029975 4.423488 46 H 2.771812 4.805732 4.202335 8.590452 5.102799 47 H 2.697411 4.501046 4.416711 9.468518 5.611702 48 H 3.440361 5.716471 5.412470 10.249626 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005828 9.042375 8.997994 7.904711 6.702561 27 C 8.678797 9.581030 9.337510 8.131722 7.056593 28 C 10.061995 10.964323 10.698004 9.472061 8.421354 29 C 10.818284 11.820301 11.680844 10.510354 9.378143 30 C 10.293813 11.396384 11.419523 10.343132 9.121282 31 C 8.937340 10.064356 10.147691 9.121945 7.867682 32 H 7.958781 8.392547 8.116810 7.367875 6.879448 33 H 9.047084 10.005583 10.068169 9.183618 8.136075 34 H 5.091478 5.978187 5.818181 4.709142 3.526683 35 H 6.793391 8.061473 8.385694 7.534679 6.162442 36 H 2.942656 4.262009 5.272423 5.281551 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238905 9.026207 8.650753 7.392225 6.418939 42 H 11.896281 12.887149 12.719680 11.529540 10.419260 43 H 11.021479 12.176224 12.282709 11.252646 9.998053 44 H 6.996739 8.149102 8.469478 7.717626 6.493460 45 H 5.341770 6.429190 6.724721 6.024405 4.851702 46 H 6.461544 7.448702 7.319068 6.159413 4.927926 47 H 6.817036 7.974630 8.117516 7.145044 5.828660 48 H 7.844088 8.946225 8.938036 7.824647 6.542571 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559236 5.492069 6.269229 7.036520 7.090097 33 H 3.050294 3.544687 3.919466 3.900473 3.445957 34 H 3.196752 3.609166 4.993498 5.876989 5.634911 35 H 2.758509 4.040212 4.998745 5.055823 4.099581 36 H 7.296776 8.316046 9.604892 10.031242 9.209536 37 H 8.304546 9.118234 10.487065 11.128986 10.480183 38 H 10.013693 10.597164 11.981341 12.807195 12.337559 39 H 8.131746 8.174313 9.461583 10.592668 10.567075 40 H 5.898167 6.137404 7.480422 8.486092 8.320245 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752845 3.993142 4.928735 4.988025 4.059302 45 H 3.461362 4.469102 5.690036 6.121689 5.431062 46 H 3.332403 3.678421 4.770593 5.476007 5.248163 47 H 4.010131 4.742979 5.666652 5.989812 5.425335 48 H 2.668729 3.205901 3.956615 4.270783 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399118 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434741 5.026435 4.940809 0.000000 35 H 2.823937 7.125605 4.717490 3.490634 0.000000 36 H 7.846057 8.836555 8.537575 5.235118 5.212419 37 H 9.101534 8.416486 9.218534 5.621948 6.806310 38 H 10.990886 9.139049 10.837213 6.998902 8.928227 39 H 9.422373 7.415754 9.463995 4.995838 8.072156 40 H 7.124669 6.526401 7.564059 2.752204 5.623874 41 H 3.367027 5.154276 4.127974 3.169631 4.522691 42 H 3.386795 7.794835 4.662462 6.930413 6.063096 43 H 2.135611 7.882604 3.961376 6.556477 4.572286 44 H 2.821874 5.161066 2.695774 3.633810 2.562411 45 H 4.113932 4.605665 3.796520 2.540018 3.070412 46 H 4.258874 7.390185 6.180692 2.647526 3.061409 47 H 4.432540 8.586682 6.758137 3.888600 2.512407 48 H 3.076590 7.833211 5.640909 3.742589 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789845 10.064652 7.332331 5.455054 42 H 11.095166 12.212055 13.878552 11.571080 9.507503 43 H 9.719625 11.124161 13.085638 11.528975 9.238525 44 H 5.985581 7.000100 8.945264 8.242356 6.075996 45 H 4.836509 5.447471 7.241167 6.598961 4.561482 46 H 5.816592 6.899037 8.475631 6.380657 4.040590 47 H 5.393018 7.007441 8.908436 7.556043 5.157847 48 H 6.714293 8.125817 9.936717 8.085656 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984984 4.539083 0.000000 45 H 4.538461 7.176858 6.087657 1.771928 0.000000 46 H 3.518058 6.435859 6.082574 4.762063 4.411480 47 H 4.911876 6.909237 6.005730 4.906640 4.853126 48 H 3.563949 5.171994 4.573547 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722390390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297826106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000010 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3659 3509. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3659 3509. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001866 0.000001254 2 9 0.000000443 0.000001853 0.000001263 3 9 -0.000001543 -0.000000614 -0.000000768 4 8 -0.000000438 -0.000000399 -0.000000265 5 7 0.000001418 -0.000000318 0.000000025 6 7 0.000001820 -0.000001207 -0.000000271 7 7 0.000002114 -0.000001318 -0.000000450 8 7 -0.000000394 0.000000579 0.000000006 9 7 0.000000048 -0.000003057 -0.000001894 10 6 0.000002059 -0.000001868 -0.000000673 11 6 0.000001800 -0.000000590 0.000000043 12 6 0.000001160 0.000000194 0.000000364 13 6 -0.000000249 0.000000478 0.000000183 14 6 -0.000000516 0.000001309 0.000000667 15 6 -0.000001758 0.000001336 0.000000521 16 6 -0.000000153 0.000001047 0.000000615 17 6 0.000000152 0.000001240 0.000000819 18 6 -0.000000058 0.000000406 0.000000438 19 6 -0.000000362 -0.000002424 -0.000001807 20 6 -0.000000076 -0.000000339 -0.000000203 21 6 0.000000466 -0.000000347 -0.000000200 22 6 0.000000691 -0.000001201 -0.000000596 23 6 0.000000007 -0.000001763 -0.000000981 24 6 -0.000000607 -0.000001663 -0.000001070 25 6 -0.000000606 -0.000000995 -0.000000744 26 6 -0.000000370 0.000000600 0.000000212 27 6 -0.000000890 -0.000000098 -0.000000296 28 6 -0.000001205 0.000000043 -0.000000118 29 6 -0.000000797 0.000000763 0.000000268 30 6 -0.000000275 0.000001380 0.000000744 31 6 -0.000000137 0.000001226 0.000000823 32 1 0.000002304 -0.000002432 -0.000001019 33 1 0.000001780 0.000000012 0.000000413 34 1 -0.000000351 -0.000000390 -0.000000231 35 1 -0.000000231 0.000001823 0.000001090 36 1 0.000000464 0.000001459 0.000001058 37 1 0.000000895 0.000000141 0.000000287 38 1 0.000000903 -0.000001105 -0.000000545 39 1 -0.000001032 -0.000002183 -0.000001614 40 1 -0.000001011 -0.000000917 -0.000000852 41 1 -0.000001124 -0.000000639 -0.000000643 42 1 -0.000000992 0.000000792 0.000000283 43 1 -0.000000085 0.000001930 0.000001203 44 1 0.000001396 0.000000899 0.000000838 45 1 0.000001231 0.000000277 0.000000455 46 1 -0.000002034 0.000000782 0.000000037 47 1 -0.000002033 0.000001912 0.000000761 48 1 -0.000001924 0.000001520 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003057 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000406 RMS 0.000000085 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 23 24 25 26 27 28 29 30 31 32 DE= 3.00D-11 DEPred=-1.18D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00044 0.00336 0.00581 0.00666 Eigenvalues --- 0.00848 0.00936 0.01017 0.01346 0.01785 Eigenvalues --- 0.01792 0.01837 0.01997 0.02067 0.02125 Eigenvalues --- 0.02157 0.02174 0.02183 0.02204 0.02209 Eigenvalues --- 0.02214 0.02237 0.02245 0.02253 0.02257 Eigenvalues --- 0.02275 0.02284 0.02319 0.02390 0.02505 Eigenvalues --- 0.02539 0.02775 0.03411 0.04190 0.04541 Eigenvalues --- 0.04771 0.05031 0.05314 0.05474 0.05583 Eigenvalues --- 0.05835 0.05960 0.06884 0.06902 0.07847 Eigenvalues --- 0.08481 0.08935 0.09220 0.10252 0.11460 Eigenvalues --- 0.13723 0.14650 0.15541 0.15663 0.15897 Eigenvalues --- 0.15964 0.15991 0.16001 0.16008 0.16011 Eigenvalues --- 0.16021 0.16058 0.16081 0.17158 0.17841 Eigenvalues --- 0.19285 0.19466 0.21172 0.21602 0.22077 Eigenvalues --- 0.22691 0.22903 0.23310 0.23742 0.23998 Eigenvalues --- 0.24274 0.24674 0.24765 0.24974 0.25045 Eigenvalues --- 0.25539 0.25847 0.26159 0.26479 0.27275 Eigenvalues --- 0.27794 0.29326 0.29940 0.30059 0.30921 Eigenvalues --- 0.32246 0.33113 0.34094 0.34501 0.34545 Eigenvalues --- 0.34624 0.34751 0.34833 0.35024 0.35377 Eigenvalues --- 0.35425 0.35502 0.35530 0.35570 0.35611 Eigenvalues --- 0.35885 0.35964 0.36031 0.36325 0.37286 Eigenvalues --- 0.38749 0.40023 0.40933 0.41718 0.42575 Eigenvalues --- 0.42707 0.43307 0.44468 0.45858 0.46403 Eigenvalues --- 0.46849 0.47041 0.47266 0.47325 0.47735 Eigenvalues --- 0.48213 0.48540 0.49311 0.51290 0.52316 Eigenvalues --- 0.52949 0.53931 0.54554 0.55996 0.59590 Eigenvalues --- 0.63097 0.67264 1.27885 Eigenvalue 1 is 2.55D-05 Eigenvector: D19 D18 D17 D38 D7 1 -0.34751 -0.28162 -0.24870 0.20459 0.19590 D5 D10 D36 D6 D37 1 0.19247 -0.18596 0.18421 0.18105 0.17348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.65702306D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.00269 0.06676 0.35450 0.31456 0.26688 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.837455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927866 6.677463 2 9 0 -2.006629 10.812446 2.835599 3 9 0 2.412514 9.468886 0.000286 4 8 0 1.072995 8.393393 4.471690 5 7 0 1.117131 11.170060 5.084224 6 7 0 2.152190 10.906946 5.913871 7 7 0 2.698810 12.551867 4.461749 8 7 0 -0.511449 7.358164 6.486301 9 7 0 3.789852 4.281548 11.978326 10 6 0 3.071484 11.760114 5.502092 11 6 0 1.463167 12.146051 4.227230 12 6 0 -0.104859 10.396222 5.145463 13 6 0 -0.064425 9.169049 4.193659 14 6 0 -1.365216 8.319589 4.372330 15 6 0 -1.373916 7.104407 3.433676 16 6 0 -1.499464 7.859422 5.800517 17 6 0 -2.209279 7.235705 8.040676 18 6 0 -0.890992 7.007046 7.765402 19 6 0 2.997833 4.743913 11.268243 20 6 0 0.109624 6.428800 8.681403 21 6 0 -0.108400 6.398279 10.064246 22 6 0 0.832829 5.843368 10.916334 23 6 0 2.017460 5.315869 10.389506 24 6 0 2.251176 5.348580 9.010399 25 6 0 1.300477 5.902321 8.167271 26 6 0 0.062709 9.652298 2.751562 27 6 0 1.188254 9.325195 1.997439 28 6 0 1.313658 9.799301 0.701846 29 6 0 0.353470 10.599917 0.105924 30 6 0 -0.775089 10.932392 0.846876 31 6 0 -0.898894 10.457695 2.141350 32 1 0 4.042807 11.817563 5.972681 33 1 0 0.793136 12.525560 3.469299 34 1 0 0.904154 7.946042 5.320588 35 1 0 -2.219744 8.957262 4.136010 36 1 0 -2.757805 7.022122 8.945899 37 1 0 -1.011534 6.825423 10.485919 38 1 0 0.658261 5.825219 11.985890 39 1 0 3.169824 4.940004 8.605224 40 1 0 1.475237 5.923939 7.098106 41 1 0 1.961450 8.705069 2.430505 42 1 0 0.486041 10.953352 -0.909333 43 1 0 -1.558320 11.555700 0.432439 44 1 0 -0.946323 11.045115 4.900994 45 1 0 -0.210026 10.061574 6.177804 46 1 0 -0.494867 6.482311 3.614816 47 1 0 -2.270632 6.503213 3.600058 48 1 0 -1.365141 7.426829 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649050 4.244137 4.790036 0.000000 5 N 5.471983 3.865498 5.515291 2.843770 0.000000 6 N 5.994161 5.174984 6.091491 3.092329 1.352365 7 N 7.660701 5.273623 5.430597 4.465006 2.190564 8 N 2.553176 5.243592 7.421125 2.764204 4.375917 9 N 9.348825 12.642835 13.125509 8.979876 10.105627 10 C 7.269415 5.813389 5.996152 4.048518 2.083813 11 C 6.607062 3.969209 5.092693 3.780798 1.344149 12 C 4.096413 3.020835 5.802582 2.419222 1.447700 13 C 4.035566 2.883962 4.879498 1.404517 2.488620 14 C 2.848938 2.997881 5.891256 2.441351 3.846300 15 C 3.717708 3.808881 5.631694 2.954037 5.045707 16 C 1.733227 4.215247 7.178901 2.944224 4.280183 17 C 1.717993 6.318780 9.539180 4.985101 5.940098 18 C 2.539595 6.326822 8.790383 4.077714 5.343404 19 C 8.191564 11.531749 12.232532 7.950902 9.114522 20 C 3.986055 7.607122 9.481942 4.744407 6.036085 21 C 4.704283 8.679948 10.819747 6.054161 7.005173 22 C 6.078599 9.902148 11.610335 6.934965 7.903669 23 C 6.760585 10.171882 11.195513 6.736744 7.951615 24 C 6.292507 9.279596 9.908839 5.590964 7.112703 25 C 4.975486 7.966995 8.980905 4.462567 6.106380 26 C 5.265275 2.373851 3.622808 2.358889 2.976024 27 C 6.429402 3.622389 2.346930 2.646404 3.596780 28 C 7.599784 4.074760 1.344933 4.030660 4.595959 29 C 7.843672 3.614742 2.351606 4.944327 5.068699 30 C 6.923988 2.342241 3.608237 4.795957 4.646730 31 C 5.600110 1.354588 4.065380 3.685129 3.637626 32 H 8.070170 6.888193 6.621452 4.774693 3.125411 33 H 6.764997 3.342905 4.898947 4.261210 2.133151 34 H 4.126558 4.781642 5.735837 0.974299 3.239679 35 H 2.848932 2.275565 6.230874 3.357493 4.114647 36 H 2.453863 7.229564 10.618043 6.047641 6.865352 37 H 4.432328 8.684121 11.342861 6.555512 7.251579 38 H 6.777279 10.756482 12.649443 7.951775 8.741332 39 H 7.114967 9.724702 9.753423 5.780025 7.444770 40 H 4.914969 7.361376 7.989004 3.627405 5.630786 41 H 6.571628 4.511184 2.587052 2.247872 3.719043 42 H 8.877842 4.500863 2.596602 5.987763 6.030585 43 H 7.363391 2.555110 4.506558 5.765375 5.380136 44 H 4.130565 2.333290 6.146805 3.360591 2.075337 45 H 3.542141 3.868065 6.737264 2.709206 2.045973 46 H 4.208279 4.652169 5.517003 2.616230 5.170366 47 H 3.467237 4.384471 6.609495 3.938574 5.954758 48 H 4.613249 3.474532 4.914461 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473981 6.432661 0.000000 9 N 9.129921 11.228868 7.624245 0.000000 10 C 1.320060 1.359439 5.760490 9.919002 0.000000 11 C 2.203382 1.321552 5.650343 11.284652 2.088278 12 C 2.438352 3.602058 3.345588 9.962230 3.475132 13 C 3.300424 4.376162 2.955561 9.967154 4.273119 14 C 4.630649 5.868260 2.474293 10.036517 5.726944 15 C 5.748400 6.878869 3.182257 10.375167 6.761327 16 C 4.757608 6.437145 1.302971 8.885009 6.016479 17 C 6.084713 8.072152 2.305148 7.760265 7.402780 18 C 5.281889 7.385516 1.379651 6.862024 6.589040 19 C 8.207765 10.362525 6.482002 1.159868 9.081905 20 C 5.646690 7.874091 2.463316 5.387437 6.877757 21 C 6.531766 8.782656 3.726328 4.831213 7.724907 22 C 7.239142 9.494604 4.871025 3.508717 8.326672 23 C 7.163073 9.378818 5.079504 2.595292 8.156352 24 C 6.363468 8.530999 4.247540 3.509227 7.354515 25 C 5.554233 7.739683 2.868487 4.831981 6.674832 26 C 3.992527 4.275659 4.420518 11.307950 4.589230 27 C 4.332383 4.331976 5.187300 11.481498 4.664545 28 C 5.393998 4.861290 6.538355 12.795942 5.475136 29 C 6.087849 5.318264 7.208762 13.881082 6.152421 30 C 5.851841 5.268584 6.681895 13.747058 6.095268 31 C 4.872664 4.765845 5.351243 12.525783 5.362349 32 H 2.099312 2.151382 6.394630 9.639672 1.080843 33 H 3.231543 2.148777 6.124232 12.220785 3.147861 34 H 3.267497 5.017172 1.925725 8.129037 4.390605 35 H 5.106454 6.100775 3.316512 10.930667 6.141601 36 H 6.956516 8.969968 3.347934 7.718690 8.263715 37 H 6.897217 9.102166 4.065814 5.634881 8.115463 38 H 8.057617 10.296812 5.827832 3.491395 9.115166 39 H 6.624452 8.679326 4.887648 3.492251 7.493531 40 H 5.166337 7.237191 2.525515 5.645480 6.257492 41 H 4.125346 4.412199 4.937496 10.680426 4.472150 42 H 7.023839 6.024958 8.283463 14.883544 6.960011 43 H 6.650930 5.945658 7.440732 14.656867 6.868643 44 H 3.262789 3.968656 4.036820 10.875009 4.124963 45 H 2.522772 4.196156 2.737600 9.113385 3.756319 46 H 5.645349 6.910598 3.002136 9.651450 6.643484 47 H 6.656422 7.875536 3.486554 10.576419 7.732460 48 H 6.074516 6.861006 4.184771 11.331403 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346223 1.553551 0.000000 14 C 4.760527 2.549243 1.563829 0.000000 15 C 5.839258 3.921322 2.560290 1.535517 0.000000 16 C 5.443124 2.968059 2.521200 1.506484 2.487518 17 C 7.220854 4.774905 4.810173 3.917143 4.683964 18 C 6.668591 4.355296 4.256151 3.668868 4.359650 19 C 10.330669 8.891779 8.888701 8.909280 9.277099 20 C 7.372835 5.318770 5.261094 4.931364 5.495087 21 C 8.341311 6.338611 6.491756 6.137502 6.787092 22 C 9.212234 7.410175 7.553779 7.333966 7.902539 23 C 9.215871 7.603566 7.587474 7.528030 7.942536 24 C 8.348969 6.779920 6.569549 6.589148 6.879249 25 C 7.384751 5.594769 5.322035 5.229788 5.568152 26 C 3.218335 2.512422 1.526216 2.538104 3.003485 27 C 3.606213 3.567813 2.533173 3.629264 3.682307 28 C 4.237679 4.702578 3.806453 4.778950 4.684912 29 C 4.539506 5.064436 4.351045 5.133809 5.126050 30 C 4.231968 4.383439 3.849075 4.427619 4.658711 31 C 3.575020 3.107888 2.562990 3.125096 3.624954 32 H 3.131939 4.461796 5.200855 6.636539 7.615856 33 H 1.080476 2.854820 3.539248 4.812914 5.838345 34 H 4.375843 2.655590 1.924542 2.487724 3.075450 35 H 4.872425 2.749971 2.166467 1.092105 2.154476 36 H 8.144758 5.732887 5.869189 4.953813 5.683883 37 H 8.579301 6.487922 6.781012 6.303459 7.067056 38 H 10.039801 8.262437 8.510132 8.263331 8.882929 39 H 8.602711 7.243191 6.914267 7.064388 7.216310 40 H 6.852500 5.129409 4.619211 4.608380 4.789491 41 H 3.913676 3.807968 2.725464 3.871173 3.833163 42 H 5.362983 6.109018 5.433900 6.185452 6.093894 43 H 4.886547 5.066511 4.698362 5.102200 5.371725 44 H 2.733434 1.090362 2.190363 2.807748 4.226705 45 H 3.308981 1.090311 2.180513 2.762013 4.198776 46 H 6.023861 4.220626 2.781887 2.169545 1.092036 47 H 6.795308 4.715333 3.510895 2.171498 1.092344 48 H 5.800466 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716925 3.034767 2.503544 3.719573 1.400258 22 C 5.972909 4.411625 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792145 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486856 3.720075 1.399873 26 C 3.866641 6.243123 5.748521 10.258706 6.749530 27 C 4.882183 7.240850 6.554882 10.498120 7.363961 28 C 6.137852 8.534725 7.908919 11.833940 8.745473 29 C 6.585747 8.991435 8.551317 12.879550 9.539210 30 C 5.874216 8.214204 7.955361 12.693979 9.079916 31 C 4.527826 6.848386 6.598258 11.451287 7.747348 32 H 6.812729 8.022382 7.120203 8.897836 7.200408 33 H 5.697669 7.608847 7.193524 11.235580 8.050075 34 H 2.452593 4.194869 3.175119 7.071897 3.772052 35 H 2.120057 4.267351 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077103 4.648593 2.675413 3.403667 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686530 4.593561 2.150956 41 H 4.904082 7.143391 6.283378 9.740147 6.905389 42 H 7.650929 10.059240 9.629153 13.898187 10.611102 43 H 6.517837 8.773333 8.654937 13.585788 9.854570 44 H 3.356150 5.095514 4.951151 9.787920 6.059445 45 H 2.579626 3.931011 3.509177 8.029972 4.423487 46 H 2.771812 4.805731 4.202336 8.590456 5.102801 47 H 2.697410 4.501044 4.416712 9.468523 5.611704 48 H 3.440360 5.716470 5.412470 10.249628 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005827 9.042374 8.997992 7.904708 6.702559 27 C 8.678797 9.581029 9.337509 8.131720 7.056591 28 C 10.061995 10.964322 10.698003 9.472060 8.421353 29 C 10.818284 11.820300 11.680843 10.510352 9.378142 30 C 10.293812 11.396383 11.419521 10.343130 9.121281 31 C 8.937339 10.064354 10.147689 9.121942 7.867680 32 H 7.958773 8.392536 8.116798 7.367863 6.879439 33 H 9.047081 10.005578 10.068162 9.183611 8.136070 34 H 5.091476 5.978185 5.818178 4.709138 3.526679 35 H 6.793391 8.061472 8.385694 7.534679 6.162442 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026207 8.650753 7.392224 6.418938 42 H 11.896281 12.887148 12.719679 11.529538 10.419259 43 H 11.021478 12.176222 12.282707 11.252644 9.998052 44 H 6.996740 8.149102 8.469477 7.717623 6.493458 45 H 5.341769 6.429189 6.724719 6.024402 4.851699 46 H 6.461545 7.448704 7.319071 6.159417 4.927930 47 H 6.817036 7.974632 8.117520 7.145048 5.828664 48 H 7.844089 8.946226 8.938038 7.824649 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559240 5.492077 6.269237 7.036526 7.090100 33 H 3.050295 3.544689 3.919467 3.900473 3.445956 34 H 3.196754 3.609168 4.993500 5.876991 5.634913 35 H 2.758508 4.040211 4.998744 5.055822 4.099581 36 H 7.296776 8.316046 9.604892 10.031242 9.209536 37 H 8.304547 9.118235 10.487065 11.128986 10.480183 38 H 10.013692 10.597163 11.981340 12.807194 12.337558 39 H 8.131743 8.174310 9.461581 10.592666 10.567072 40 H 5.898164 6.137402 7.480420 8.486091 8.320243 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752843 3.993140 4.928733 4.988022 4.059298 45 H 3.461362 4.469104 5.690037 6.121689 5.431060 46 H 3.332404 3.678422 4.770595 5.476009 5.248165 47 H 4.010132 4.742979 5.666653 5.989813 5.425337 48 H 2.668730 3.205902 3.956616 4.270785 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399120 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026434 4.940808 0.000000 35 H 2.823936 7.125603 4.717489 3.490635 0.000000 36 H 7.846057 8.836549 8.537574 5.235117 5.212419 37 H 9.101534 8.416480 9.218533 5.621946 6.806310 38 H 10.990884 9.139038 10.837208 6.998900 8.928226 39 H 9.422370 7.415740 9.463986 4.995834 8.072155 40 H 7.124667 6.526392 7.564053 2.752200 5.623873 41 H 3.367027 5.154287 4.127977 3.169634 4.522690 42 H 3.386795 7.794841 4.662462 6.930415 6.063096 43 H 2.135611 7.882606 3.961375 6.556479 4.572286 44 H 2.821870 5.161066 2.695772 3.633810 2.562407 45 H 4.113930 4.605666 3.796520 2.540018 3.070407 46 H 4.258875 7.390190 6.180694 2.647532 3.061409 47 H 4.432541 8.586684 6.758138 3.888604 2.512407 48 H 3.076592 7.833216 5.640910 3.742593 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747524 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789846 10.064652 7.332329 5.455052 42 H 11.095166 12.212055 13.878551 11.571078 9.507501 43 H 9.719624 11.124161 13.085636 11.528972 9.238523 44 H 5.985582 7.000102 8.945264 8.242352 6.075993 45 H 4.836507 5.447471 7.241166 6.598957 4.561479 46 H 5.816591 6.899038 8.475633 6.380661 4.040594 47 H 5.393016 7.007441 8.908438 7.556048 5.157851 48 H 6.714291 8.125816 9.936718 8.085659 5.700147 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475966 5.984980 4.539077 0.000000 45 H 4.538465 7.176858 6.087654 1.771928 0.000000 46 H 3.518059 6.435861 6.082576 4.762063 4.411481 47 H 4.911877 6.909239 6.005732 4.906638 4.853123 48 H 3.563950 5.171996 4.573549 4.424020 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723683496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299119269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 0.000001942 0.000001243 2 9 0.000000383 0.000001873 0.000001196 3 9 -0.000001708 -0.000000496 -0.000000611 4 8 -0.000000568 -0.000000232 -0.000000508 5 7 0.000001548 -0.000000589 0.000000102 6 7 0.000001739 -0.000001254 -0.000000324 7 7 0.000002039 -0.000001579 -0.000000531 8 7 -0.000000277 0.000000450 0.000000052 9 7 -0.000000095 -0.000003252 -0.000001906 10 6 0.000002014 -0.000001648 -0.000000695 11 6 0.000002002 -0.000000191 0.000000068 12 6 0.000001045 0.000000498 0.000000489 13 6 0.000000022 0.000000247 0.000000409 14 6 -0.000000587 0.000001196 0.000000755 15 6 -0.000001756 0.000001367 0.000000444 16 6 -0.000000446 0.000001180 0.000000615 17 6 0.000000159 0.000001231 0.000000907 18 6 -0.000000126 0.000000485 0.000000398 19 6 -0.000000373 -0.000002193 -0.000001938 20 6 -0.000000063 -0.000000267 -0.000000223 21 6 0.000000529 -0.000000360 0.000000119 22 6 0.000000512 -0.000001075 -0.000000656 23 6 0.000000135 -0.000001865 -0.000001021 24 6 -0.000000675 -0.000001689 -0.000001084 25 6 -0.000000348 -0.000001104 -0.000000770 26 6 -0.000000219 0.000000567 0.000000277 27 6 -0.000000947 -0.000000053 -0.000000096 28 6 -0.000000856 -0.000000054 -0.000000387 29 6 -0.000000885 0.000000772 0.000000290 30 6 -0.000000372 0.000001320 0.000000809 31 6 -0.000000113 0.000001179 0.000000723 32 1 0.000002286 -0.000002450 -0.000001045 33 1 0.000001763 -0.000000045 0.000000387 34 1 -0.000000447 -0.000000316 -0.000000392 35 1 -0.000000263 0.000001683 0.000001115 36 1 0.000000430 0.000001451 0.000001042 37 1 0.000000910 0.000000183 0.000000333 38 1 0.000000839 -0.000001090 -0.000000503 39 1 -0.000001019 -0.000002249 -0.000001690 40 1 -0.000000968 -0.000000951 -0.000000847 41 1 -0.000001081 -0.000000604 -0.000000584 42 1 -0.000001000 0.000000771 0.000000255 43 1 -0.000000111 0.000001883 0.000001160 44 1 0.000001377 0.000000841 0.000000924 45 1 0.000001278 0.000000264 0.000000413 46 1 -0.000002025 0.000000819 0.000000070 47 1 -0.000001982 0.000001922 0.000000745 48 1 -0.000001918 0.000001484 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000443 RMS 0.000000086 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 23 24 25 26 27 28 29 30 31 32 33 DE= 3.87D-11 DEPred=-6.84D-12 R=-5.65D+00 Trust test=-5.65D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00005 0.00068 0.00304 0.00524 0.00844 Eigenvalues --- 0.00891 0.01261 0.01363 0.01657 0.01748 Eigenvalues --- 0.01858 0.01927 0.02037 0.02054 0.02099 Eigenvalues --- 0.02148 0.02168 0.02175 0.02191 0.02208 Eigenvalues --- 0.02223 0.02237 0.02243 0.02245 0.02258 Eigenvalues --- 0.02279 0.02314 0.02346 0.02440 0.02524 Eigenvalues --- 0.02954 0.03524 0.03966 0.04369 0.04634 Eigenvalues --- 0.04914 0.05123 0.05218 0.05565 0.05599 Eigenvalues --- 0.05887 0.06551 0.06812 0.07481 0.08235 Eigenvalues --- 0.08426 0.09019 0.09630 0.10828 0.13103 Eigenvalues --- 0.13929 0.15142 0.15255 0.15706 0.15846 Eigenvalues --- 0.15966 0.15987 0.16002 0.16007 0.16012 Eigenvalues --- 0.16031 0.16041 0.16138 0.16947 0.17523 Eigenvalues --- 0.19498 0.20466 0.20946 0.21475 0.22086 Eigenvalues --- 0.22478 0.22929 0.23178 0.23672 0.24215 Eigenvalues --- 0.24462 0.24694 0.24895 0.24973 0.25283 Eigenvalues --- 0.25550 0.25870 0.26224 0.26600 0.27285 Eigenvalues --- 0.29034 0.29443 0.29884 0.31466 0.31704 Eigenvalues --- 0.32673 0.33500 0.34307 0.34399 0.34611 Eigenvalues --- 0.34666 0.34744 0.34819 0.35363 0.35404 Eigenvalues --- 0.35503 0.35544 0.35570 0.35573 0.35623 Eigenvalues --- 0.35909 0.35998 0.36122 0.36224 0.37386 Eigenvalues --- 0.38576 0.39974 0.41278 0.42620 0.42711 Eigenvalues --- 0.43233 0.44430 0.45784 0.45911 0.46678 Eigenvalues --- 0.46892 0.47047 0.47313 0.47575 0.47844 Eigenvalues --- 0.48318 0.48915 0.49975 0.51624 0.52222 Eigenvalues --- 0.52614 0.53352 0.54001 0.55909 0.59730 Eigenvalues --- 0.63676 0.67300 1.27120 Eigenvalue 1 is 4.98D-05 Eigenvector: D18 D19 D17 D40 D41 1 -0.35613 -0.35287 -0.35018 -0.19633 -0.19457 D43 D39 D44 D42 D15 1 -0.19169 -0.19093 -0.18994 -0.18629 -0.18255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.73710451D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33315 0.34328 0.21575 0.17400 -0.06619 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.286575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927861 6.677464 2 9 0 -2.006631 10.812444 2.835598 3 9 0 2.412518 9.468888 0.000293 4 8 0 1.072993 8.393394 4.471693 5 7 0 1.117131 11.170064 5.084221 6 7 0 2.152193 10.906950 5.913866 7 7 0 2.698811 12.551865 4.461737 8 7 0 -0.511450 7.358164 6.486302 9 7 0 3.789852 4.281547 11.978327 10 6 0 3.071487 11.760116 5.502083 11 6 0 1.463167 12.146050 4.227222 12 6 0 -0.104858 10.396226 5.145465 13 6 0 -0.064426 9.169051 4.193662 14 6 0 -1.365217 8.319592 4.372333 15 6 0 -1.373919 7.104413 3.433675 16 6 0 -1.499465 7.859423 5.800519 17 6 0 -2.209281 7.235697 8.040676 18 6 0 -0.890994 7.007042 7.765402 19 6 0 2.997833 4.743913 11.268244 20 6 0 0.109623 6.428797 8.681403 21 6 0 -0.108402 6.398275 10.064246 22 6 0 0.832828 5.843365 10.916334 23 6 0 2.017460 5.315868 10.389507 24 6 0 2.251177 5.348582 9.010400 25 6 0 1.300478 5.902321 8.167271 26 6 0 0.062710 9.652299 2.751565 27 6 0 1.188255 9.325197 1.997444 28 6 0 1.313660 9.799301 0.701850 29 6 0 0.353472 10.599915 0.105926 30 6 0 -0.775089 10.932388 0.846876 31 6 0 -0.898894 10.457693 2.141351 32 1 0 4.042810 11.817564 5.972669 33 1 0 0.793136 12.525557 3.469291 34 1 0 0.904151 7.946044 5.320592 35 1 0 -2.219745 8.957266 4.136014 36 1 0 -2.757807 7.022111 8.945898 37 1 0 -1.011536 6.825417 10.485918 38 1 0 0.658259 5.825214 11.985890 39 1 0 3.169826 4.940007 8.605225 40 1 0 1.475239 5.923940 7.098107 41 1 0 1.961452 8.705073 2.430512 42 1 0 0.486043 10.953349 -0.909331 43 1 0 -1.558321 11.555694 0.432437 44 1 0 -0.946323 11.045118 4.900997 45 1 0 -0.210023 10.061579 6.177807 46 1 0 -0.494869 6.482317 3.614814 47 1 0 -2.270634 6.503218 3.600057 48 1 0 -1.365144 7.426837 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649050 4.244136 4.790035 0.000000 5 N 5.471991 3.865500 5.515284 2.843771 0.000000 6 N 5.994170 5.174986 6.091481 3.092329 1.352365 7 N 7.660709 5.273623 5.430580 4.465004 2.190564 8 N 2.553176 5.243591 7.421123 2.764202 4.375921 9 N 9.348824 12.642836 13.125504 8.979875 10.105631 10 C 7.269424 5.813390 5.996137 4.048518 2.083813 11 C 6.607070 3.969210 5.092681 3.780797 1.344150 12 C 4.096419 3.020838 5.802580 2.419222 1.447699 13 C 4.035567 2.883962 4.879498 1.404516 2.488619 14 C 2.848938 2.997878 5.891256 2.441350 3.846300 15 C 3.717707 3.808873 5.631693 2.954036 5.045706 16 C 1.733226 4.215247 7.178901 2.944223 4.280187 17 C 1.717993 6.318783 9.539179 4.985101 5.940108 18 C 2.539595 6.326824 8.790382 4.077713 5.343412 19 C 8.191563 11.531749 12.232527 7.950901 9.114526 20 C 3.986055 7.607124 9.481939 4.744406 6.036092 21 C 4.704283 8.679949 10.819745 6.054160 7.005180 22 C 6.078598 9.902149 11.610332 6.934964 7.903675 23 C 6.760585 10.171882 11.195509 6.736743 7.951619 24 C 6.292508 9.279596 9.908834 5.590963 7.112706 25 C 4.975486 7.966996 8.980901 4.462566 6.106384 26 C 5.265277 2.373851 3.622808 2.358888 2.976021 27 C 6.429403 3.622389 2.346930 2.646403 3.596774 28 C 7.599785 4.074760 1.344933 4.030658 4.595954 29 C 7.843673 3.614742 2.351606 4.944326 5.068695 30 C 6.923990 2.342241 3.608238 4.795956 4.646728 31 C 5.600112 1.354588 4.065380 3.685128 3.637625 32 H 8.070179 6.888194 6.621436 4.774692 3.125411 33 H 6.765003 3.342905 4.898936 4.261208 2.133151 34 H 4.126556 4.781641 5.735836 0.974299 3.239681 35 H 2.848933 2.275562 6.230876 3.357493 4.114646 36 H 2.453863 7.229568 10.618043 6.047641 6.865363 37 H 4.432327 8.684123 11.342859 6.555511 7.251587 38 H 6.777278 10.756483 12.649440 7.951774 8.741339 39 H 7.114968 9.724701 9.753417 5.780024 7.444772 40 H 4.914970 7.361377 7.989000 3.627404 5.630789 41 H 6.571628 4.511184 2.587052 2.247870 3.719036 42 H 8.877843 4.500864 2.596602 5.987762 6.030581 43 H 7.363393 2.555110 4.506558 5.765374 5.380135 44 H 4.130571 2.333295 6.146806 3.360592 2.075337 45 H 3.542151 3.868069 6.737261 2.709206 2.045973 46 H 4.208278 4.652161 5.516999 2.616228 5.170365 47 H 3.467235 4.384463 6.609494 3.938573 5.954758 48 H 4.613248 3.474522 4.914460 3.348394 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473987 6.432664 0.000000 9 N 9.129928 11.228875 7.624245 0.000000 10 C 1.320060 1.359439 5.760495 9.919011 0.000000 11 C 2.203382 1.321551 5.650346 11.284657 2.088278 12 C 2.438352 3.602058 3.345591 9.962232 3.475131 13 C 3.300423 4.376160 2.955561 9.967154 4.273117 14 C 4.630650 5.868258 2.474294 10.036518 5.726944 15 C 5.748400 6.878864 3.182259 10.375171 6.761325 16 C 4.757613 6.437148 1.302971 8.885009 6.016484 17 C 6.084725 8.072163 2.305148 7.760264 7.402792 18 C 5.281899 7.385524 1.379651 6.862024 6.589050 19 C 8.207771 10.362532 6.482002 1.159868 9.081913 20 C 5.646700 7.874099 2.463316 5.387436 6.877767 21 C 6.531777 8.782666 3.726328 4.831213 7.724919 22 C 7.239151 9.494613 4.871025 3.508717 8.326683 23 C 7.163080 9.378824 5.079505 2.595292 8.156360 24 C 6.363473 8.531002 4.247541 3.509227 7.354520 25 C 5.554239 7.739687 2.868488 4.831980 6.674838 26 C 3.992523 4.275653 4.420517 11.307948 4.589225 27 C 4.332376 4.331964 5.187298 11.481495 4.664535 28 C 5.393990 4.861276 6.538353 12.795939 5.475124 29 C 6.087843 5.318253 7.208761 13.881079 6.152412 30 C 5.851838 5.268577 6.681894 13.747056 6.095263 31 C 4.872662 4.765840 5.351243 12.525782 5.362346 32 H 2.099312 2.151382 6.394635 9.639682 1.080842 33 H 3.231543 2.148777 6.124234 12.220789 3.147861 34 H 3.267499 5.017173 1.925723 8.129037 4.390607 35 H 5.106453 6.100773 3.316512 10.930667 6.141600 36 H 6.956529 8.969981 3.347934 7.718689 8.263729 37 H 6.897229 9.102178 4.065813 5.634881 8.115476 38 H 8.057627 10.296823 5.827832 3.491395 9.115178 39 H 6.624455 8.679328 4.887649 3.492251 7.493533 40 H 5.166341 7.237193 2.525517 5.645479 6.257495 41 H 4.125336 4.412186 4.937494 10.680421 4.472137 42 H 7.023832 6.024946 8.283461 14.883542 6.960001 43 H 6.650928 5.945653 7.440731 14.656866 6.868640 44 H 3.262789 3.968657 4.036822 10.875009 4.124963 45 H 2.522772 4.196157 2.737605 9.113385 3.756319 46 H 5.645348 6.910593 3.002137 9.651454 6.643481 47 H 6.656423 7.875532 3.486556 10.576423 7.732459 48 H 6.074514 6.860998 4.184772 11.331407 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553552 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839254 3.921323 2.560289 1.535517 0.000000 16 C 5.443127 2.968063 2.521201 1.506484 2.487519 17 C 7.220864 4.774912 4.810174 3.917144 4.683964 18 C 6.668598 4.355301 4.256152 3.668869 4.359651 19 C 10.330674 8.891780 8.888700 8.909281 9.277103 20 C 7.372842 5.318774 5.261094 4.931364 5.495089 21 C 8.341319 6.338615 6.491756 6.137502 6.787093 22 C 9.212241 7.410177 7.553779 7.333966 7.902541 23 C 9.215876 7.603568 7.587474 7.528031 7.942539 24 C 8.348972 6.779922 6.569549 6.589149 6.879253 25 C 7.384756 5.594772 5.322035 5.229789 5.568155 26 C 3.218330 2.512422 1.526216 2.538104 3.003481 27 C 3.606204 3.567811 2.533173 3.629264 3.682306 28 C 4.237669 4.702576 3.806453 4.778950 4.684909 29 C 4.539498 5.064435 4.351045 5.133808 5.126044 30 C 4.231963 4.383439 3.849075 4.427617 4.658704 31 C 3.575017 3.107889 2.562990 3.125094 3.624947 32 H 3.131939 4.461796 5.200854 6.636539 7.615854 33 H 1.080476 2.854821 3.539245 4.812911 5.838338 34 H 4.375844 2.655590 1.924540 2.487723 3.075451 35 H 4.872423 2.749971 2.166467 1.092105 2.154476 36 H 8.144770 5.732895 5.869191 4.953813 5.683882 37 H 8.579311 6.487926 6.781012 6.303458 7.067057 38 H 10.039809 8.262440 8.510131 8.263331 8.882931 39 H 8.602712 7.243191 6.914267 7.064389 7.216315 40 H 6.852502 5.129411 4.619211 4.608382 4.789496 41 H 3.913666 3.807966 2.725464 3.871174 3.833164 42 H 5.362974 6.109018 5.433900 6.185451 6.093888 43 H 4.886544 5.066513 4.698362 5.102198 5.371717 44 H 2.733435 1.090362 2.190364 2.807748 4.226704 45 H 3.308982 1.090311 2.180513 2.762016 4.198779 46 H 6.023855 4.220626 2.781885 2.169544 1.092036 47 H 6.795304 4.715334 3.510895 2.171498 1.092344 48 H 5.800458 4.242356 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316427 5.202701 4.266743 1.435424 2.792144 24 C 5.538500 4.939358 3.764804 2.453768 2.421024 25 C 4.155893 3.756638 2.486857 3.720074 1.399873 26 C 3.866641 6.243124 5.748522 10.258705 6.749530 27 C 4.882183 7.240850 6.554880 10.498117 7.363959 28 C 6.137852 8.534726 7.908918 11.833937 8.745471 29 C 6.585747 8.991436 8.551316 12.879547 9.539208 30 C 5.874216 8.214206 7.955362 12.693978 9.079915 31 C 4.527826 6.848388 6.598259 11.451286 7.747348 32 H 6.812734 8.022394 7.120214 8.897844 7.200418 33 H 5.697671 7.608855 7.193530 11.235584 8.050080 34 H 2.452591 4.194867 3.175117 7.071896 3.772051 35 H 2.120057 4.267352 4.329136 9.790004 5.699095 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822884 2.753568 2.729235 4.584729 2.161153 38 H 6.859489 5.077102 4.648593 2.675414 3.403666 39 H 6.179939 5.875688 4.633378 2.675762 3.403989 40 H 3.778716 4.023038 2.686531 4.593561 2.150956 41 H 4.904082 7.143390 6.283376 9.740143 6.905385 42 H 7.650929 10.059241 9.629152 13.898184 10.611100 43 H 6.517836 8.773336 8.654937 13.585787 9.854570 44 H 3.356153 5.095521 4.951155 9.787920 6.059448 45 H 2.579632 3.931021 3.509185 8.029973 4.423491 46 H 2.771812 4.805730 4.202337 8.590460 5.102803 47 H 2.697411 4.501043 4.416712 9.468526 5.611706 48 H 3.440360 5.716470 5.412471 10.249632 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005827 9.042373 8.997991 7.904707 6.702558 27 C 8.678795 9.581027 9.337506 8.131717 7.056588 28 C 10.061993 10.964320 10.698000 9.472056 8.421350 29 C 10.818283 11.820299 11.680840 10.510349 9.378139 30 C 10.293812 11.396382 11.419519 10.343128 9.121280 31 C 8.937340 10.064354 10.147688 9.121941 7.867679 32 H 7.958786 8.392549 8.116807 7.367869 6.879446 33 H 9.047088 10.005584 10.068166 9.183613 8.136072 34 H 5.091475 5.978184 5.818177 4.709138 3.526679 35 H 6.793390 8.061471 8.385694 7.534679 6.162443 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238903 9.026203 8.650749 7.392219 6.418934 42 H 11.896280 12.887147 12.719676 11.529535 10.419256 43 H 11.021479 12.176222 12.282706 11.252643 9.998051 44 H 6.996743 8.149103 8.469477 7.717624 6.493460 45 H 5.341773 6.429192 6.724721 6.024403 4.851702 46 H 6.461548 7.448707 7.319075 6.159422 4.927934 47 H 6.817038 7.974634 8.117523 7.145052 5.828668 48 H 7.844090 8.946229 8.938042 7.824654 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559235 5.492066 6.269224 7.036516 7.090094 33 H 3.050289 3.544680 3.919457 3.900464 3.445950 34 H 3.196752 3.609167 4.993499 5.876990 5.634911 35 H 2.758508 4.040213 4.998746 5.055823 4.099581 36 H 7.296777 8.316046 9.604892 10.031243 9.209538 37 H 8.304546 9.118233 10.487064 11.128985 10.480184 38 H 10.013691 10.597161 11.981338 12.807193 12.337558 39 H 8.131741 8.174306 9.461576 10.592662 10.567070 40 H 5.898163 6.137399 7.480416 8.486088 8.320241 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993141 4.928734 4.988024 4.059301 45 H 3.461362 4.469102 5.690035 6.121688 5.431061 46 H 3.332398 3.678418 4.770589 5.476001 5.248156 47 H 4.010129 4.742978 5.666650 5.989808 5.425330 48 H 2.668726 3.205901 3.956614 4.270778 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399116 0.000000 33 H 2.983697 4.162756 0.000000 34 H 4.434741 5.026436 4.940807 0.000000 35 H 2.823935 7.125602 4.717485 3.490633 0.000000 36 H 7.846059 8.836564 8.537583 5.235115 5.212420 37 H 9.101535 8.416494 9.218541 5.621945 6.806308 38 H 10.990885 9.139052 10.837215 6.998899 8.928225 39 H 9.422368 7.415743 9.463987 4.995834 8.072156 40 H 7.124666 6.526396 7.564054 2.752200 5.623875 41 H 3.367027 5.154273 4.127968 3.169633 4.522692 42 H 3.386795 7.794830 4.662454 6.930413 6.063097 43 H 2.135611 7.882602 3.961371 6.556477 4.572285 44 H 2.821873 5.161066 2.695774 3.633809 2.562407 45 H 4.113931 4.605665 3.796521 2.540017 3.070409 46 H 4.258867 7.390188 6.180686 2.647533 3.061409 47 H 4.432535 8.586684 6.758132 3.888604 2.512408 48 H 3.076583 7.833212 5.640900 3.742595 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789843 10.064649 7.332324 5.455048 42 H 11.095167 12.212054 13.878550 11.571074 9.507498 43 H 9.719627 11.124162 13.085637 11.528970 9.238522 44 H 5.985589 7.000105 8.945266 8.242352 6.075995 45 H 4.836517 5.447476 7.241169 6.598957 4.561482 46 H 5.816590 6.899039 8.475636 6.380667 4.040599 47 H 5.393014 7.007441 8.908440 7.556054 5.157856 48 H 6.714291 8.125817 9.936720 8.085664 5.700152 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984982 4.539082 0.000000 45 H 4.538461 7.176858 6.087657 1.771928 0.000000 46 H 3.518058 6.435853 6.082566 4.762062 4.411484 47 H 4.911878 6.909233 6.005723 4.906638 4.853127 48 H 3.563953 5.171989 4.573538 4.424018 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724630911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300066491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001971 0.000001294 2 9 0.000000387 0.000001944 0.000001245 3 9 -0.000001600 -0.000000591 -0.000000711 4 8 -0.000000427 -0.000000278 -0.000000285 5 7 0.000001697 -0.000000711 -0.000000124 6 7 0.000001630 -0.000001044 -0.000000201 7 7 0.000002194 -0.000001319 -0.000000508 8 7 -0.000000292 0.000000373 0.000000334 9 7 -0.000000050 -0.000003068 -0.000001932 10 6 0.000002047 -0.000001831 -0.000000687 11 6 0.000001774 -0.000000397 0.000000302 12 6 0.000001005 0.000000235 0.000000369 13 6 -0.000000078 0.000000555 0.000000171 14 6 -0.000000687 0.000001191 0.000000594 15 6 -0.000001780 0.000001418 0.000000541 16 6 -0.000000282 0.000001054 0.000000659 17 6 0.000000154 0.000001295 0.000000879 18 6 -0.000000028 0.000000565 0.000000132 19 6 -0.000000046 -0.000002592 -0.000001584 20 6 -0.000000048 -0.000000264 -0.000000220 21 6 0.000000415 -0.000000322 -0.000000163 22 6 0.000000452 -0.000001058 -0.000000486 23 6 -0.000000109 -0.000001734 -0.000001120 24 6 -0.000000589 -0.000001747 -0.000001272 25 6 -0.000000574 -0.000000917 -0.000000801 26 6 -0.000000298 0.000000583 0.000000254 27 6 -0.000000855 -0.000000048 -0.000000315 28 6 -0.000001137 0.000000037 -0.000000129 29 6 -0.000000855 0.000000751 0.000000261 30 6 -0.000000253 0.000001369 0.000000716 31 6 -0.000000150 0.000001223 0.000000661 32 1 0.000002311 -0.000002414 -0.000001044 33 1 0.000001779 0.000000003 0.000000379 34 1 -0.000000313 -0.000000475 -0.000000282 35 1 -0.000000257 0.000001688 0.000001143 36 1 0.000000468 0.000001472 0.000001037 37 1 0.000000977 0.000000132 0.000000291 38 1 0.000000912 -0.000001114 -0.000000508 39 1 -0.000001012 -0.000002244 -0.000001630 40 1 -0.000001023 -0.000000957 -0.000000804 41 1 -0.000001102 -0.000000632 -0.000000615 42 1 -0.000001022 0.000000783 0.000000313 43 1 -0.000000083 0.000001909 0.000001192 44 1 0.000001397 0.000000810 0.000000859 45 1 0.000001257 0.000000281 0.000000416 46 1 -0.000001982 0.000000734 0.000000045 47 1 -0.000002036 0.000001903 0.000000757 48 1 -0.000001939 0.000001480 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000417 RMS 0.000000067 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 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.36D-11 DEPred=-4.29D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00018 0.00196 0.00451 0.00543 0.00706 Eigenvalues --- 0.00840 0.00960 0.01240 0.01386 0.01654 Eigenvalues --- 0.01829 0.01949 0.01976 0.02048 0.02106 Eigenvalues --- 0.02142 0.02167 0.02175 0.02192 0.02205 Eigenvalues --- 0.02213 0.02223 0.02245 0.02246 0.02264 Eigenvalues --- 0.02272 0.02314 0.02348 0.02491 0.02547 Eigenvalues --- 0.03011 0.03140 0.03785 0.04070 0.04234 Eigenvalues --- 0.04663 0.05082 0.05443 0.05570 0.05582 Eigenvalues --- 0.05717 0.06423 0.06913 0.07329 0.07747 Eigenvalues --- 0.07973 0.08427 0.09394 0.09917 0.12038 Eigenvalues --- 0.13255 0.14531 0.15490 0.15782 0.15883 Eigenvalues --- 0.15896 0.15993 0.16002 0.16009 0.16013 Eigenvalues --- 0.16040 0.16041 0.16222 0.16564 0.18193 Eigenvalues --- 0.18799 0.19618 0.20344 0.21602 0.22072 Eigenvalues --- 0.22447 0.22901 0.23348 0.23647 0.23951 Eigenvalues --- 0.24359 0.24582 0.24832 0.24989 0.25073 Eigenvalues --- 0.25114 0.25817 0.26116 0.26560 0.27196 Eigenvalues --- 0.28606 0.29220 0.30080 0.31026 0.31952 Eigenvalues --- 0.32744 0.33139 0.34330 0.34552 0.34627 Eigenvalues --- 0.34675 0.34761 0.34907 0.35112 0.35394 Eigenvalues --- 0.35505 0.35520 0.35563 0.35575 0.35609 Eigenvalues --- 0.35915 0.35966 0.36096 0.36235 0.38029 Eigenvalues --- 0.38632 0.39457 0.41489 0.42304 0.42678 Eigenvalues --- 0.43487 0.44498 0.44876 0.45907 0.46186 Eigenvalues --- 0.46692 0.47028 0.47436 0.47588 0.47862 Eigenvalues --- 0.48294 0.49161 0.50721 0.51065 0.52032 Eigenvalues --- 0.53548 0.53976 0.55059 0.56002 0.59758 Eigenvalues --- 0.63902 0.67390 1.26913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.63073525D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08635 0.20334 0.40795 0.19832 0.10404 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.601286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927864 6.677464 2 9 0 -2.006630 10.812447 2.835598 3 9 0 2.412514 9.468884 0.000288 4 8 0 1.072993 8.393391 4.471688 5 7 0 1.117131 11.170062 5.084224 6 7 0 2.152192 10.906950 5.913870 7 7 0 2.698809 12.551867 4.461744 8 7 0 -0.511450 7.358164 6.486301 9 7 0 3.789849 4.281544 11.978325 10 6 0 3.071485 11.760117 5.502089 11 6 0 1.463166 12.146052 4.227229 12 6 0 -0.104858 10.396222 5.145465 13 6 0 -0.064426 9.169048 4.193660 14 6 0 -1.365217 8.319589 4.372331 15 6 0 -1.373916 7.104408 3.433675 16 6 0 -1.499465 7.859421 5.800517 17 6 0 -2.209280 7.235703 8.040677 18 6 0 -0.890993 7.007045 7.765402 19 6 0 2.997832 4.743911 11.268242 20 6 0 0.109624 6.428800 8.681403 21 6 0 -0.108400 6.398279 10.064247 22 6 0 0.832829 5.843369 10.916334 23 6 0 2.017460 5.315869 10.389506 24 6 0 2.251176 5.348582 9.010399 25 6 0 1.300478 5.902322 8.167270 26 6 0 0.062709 9.652298 2.751563 27 6 0 1.188253 9.325193 1.997441 28 6 0 1.313658 9.799299 0.701847 29 6 0 0.353472 10.599917 0.105926 30 6 0 -0.775088 10.932392 0.846877 31 6 0 -0.898894 10.457695 2.141350 32 1 0 4.042808 11.817567 5.972675 33 1 0 0.793134 12.525559 3.469297 34 1 0 0.904155 7.946044 5.320588 35 1 0 -2.219747 8.957260 4.136011 36 1 0 -2.757805 7.022120 8.945900 37 1 0 -1.011534 6.825423 10.485919 38 1 0 0.658261 5.825218 11.985890 39 1 0 3.169825 4.940006 8.605223 40 1 0 1.475238 5.923941 7.098106 41 1 0 1.961448 8.705067 2.430507 42 1 0 0.486043 10.953353 -0.909331 43 1 0 -1.558318 11.555701 0.432439 44 1 0 -0.946323 11.045114 4.900999 45 1 0 -0.210021 10.061572 6.177807 46 1 0 -0.494867 6.482312 3.614817 47 1 0 -2.270632 6.503214 3.600054 48 1 0 -1.365138 7.426830 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649050 4.244137 4.790033 0.000000 5 N 5.471986 3.865500 5.515290 2.843773 0.000000 6 N 5.994165 5.174987 6.091491 3.092335 1.352365 7 N 7.660704 5.273621 5.430593 4.465008 2.190564 8 N 2.553176 5.243593 7.421123 2.764204 4.375918 9 N 9.348824 12.642837 13.125507 8.979878 10.105629 10 C 7.269419 5.813389 5.996149 4.048523 2.083813 11 C 6.607065 3.969209 5.092693 3.780802 1.344150 12 C 4.096414 3.020839 5.802582 2.419223 1.447700 13 C 4.035566 2.883964 4.879498 1.404516 2.488621 14 C 2.848937 2.997883 5.891255 2.441350 3.846302 15 C 3.717709 3.808881 5.631691 2.954033 5.045708 16 C 1.733226 4.215249 7.178900 2.944224 4.280186 17 C 1.717993 6.318782 9.539178 4.985102 5.940101 18 C 2.539594 6.326824 8.790381 4.077714 5.343406 19 C 8.191563 11.531750 12.232529 7.950903 9.114523 20 C 3.986055 7.607124 9.481939 4.744407 6.036086 21 C 4.704283 8.679949 10.819745 6.054162 7.005174 22 C 6.078598 9.902149 11.610332 6.934966 7.903670 23 C 6.760584 10.171882 11.195510 6.736744 7.951615 24 C 6.292507 9.279596 9.908835 5.590964 7.112702 25 C 4.975486 7.966996 8.980901 4.462567 6.106380 26 C 5.265275 2.373851 3.622808 2.358887 2.976024 27 C 6.429401 3.622389 2.346930 2.646401 3.596780 28 C 7.599784 4.074761 1.344932 4.030657 4.595959 29 C 7.843672 3.614742 2.351605 4.944325 5.068697 30 C 6.923989 2.342241 3.608237 4.795955 4.646729 31 C 5.600111 1.354588 4.065380 3.685127 3.637627 32 H 8.070175 6.888194 6.621449 4.774698 3.125411 33 H 6.764998 3.342903 4.898947 4.261211 2.133151 34 H 4.126560 4.781643 5.735833 0.974299 3.239679 35 H 2.848931 2.275568 6.230875 3.357494 4.114651 36 H 2.453863 7.229566 10.618042 6.047642 6.865355 37 H 4.432328 8.684123 11.342859 6.555513 7.251580 38 H 6.777278 10.756483 12.649440 7.951776 8.741333 39 H 7.114967 9.724702 9.753418 5.780025 7.444769 40 H 4.914969 7.361377 7.989000 3.627404 5.630785 41 H 6.571626 4.511185 2.587052 2.247869 3.719043 42 H 8.877843 4.500863 2.596602 5.987761 6.030583 43 H 7.363394 2.555110 4.506558 5.765374 5.380135 44 H 4.130564 2.333295 6.146808 3.360592 2.075338 45 H 3.542146 3.868071 6.737262 2.709205 2.045973 46 H 4.208278 4.652170 5.517001 2.616226 5.170367 47 H 3.467240 4.384471 6.609490 3.938571 5.954760 48 H 4.613251 3.474533 4.914455 3.348389 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473986 6.432662 0.000000 9 N 9.129926 11.228874 7.624244 0.000000 10 C 1.320060 1.359438 5.760494 9.919010 0.000000 11 C 2.203382 1.321551 5.650344 11.284656 2.088278 12 C 2.438352 3.602059 3.345587 9.962229 3.475132 13 C 3.300427 4.376162 2.955560 9.967154 4.273121 14 C 4.630653 5.868261 2.474293 10.036517 5.726947 15 C 5.748402 6.878868 3.182258 10.375166 6.761328 16 C 4.757613 6.437147 1.302971 8.885008 6.016483 17 C 6.084718 8.072156 2.305148 7.760263 7.402785 18 C 5.281894 7.385519 1.379651 6.862023 6.589045 19 C 8.207768 10.362529 6.482001 1.159868 9.081911 20 C 5.646694 7.874094 2.463315 5.387436 6.877762 21 C 6.531770 8.782659 3.726328 4.831212 7.724912 22 C 7.239145 9.494607 4.871024 3.508717 8.326677 23 C 7.163075 9.378820 5.079504 2.595292 8.156356 24 C 6.363470 8.531000 4.247540 3.509227 7.354518 25 C 5.554235 7.739684 2.868487 4.831980 6.674835 26 C 3.992528 4.275657 4.420518 11.307949 4.589230 27 C 4.332384 4.331974 5.187298 11.481497 4.664545 28 C 5.393998 4.861286 6.538353 12.795941 5.475133 29 C 6.087847 5.318258 7.208762 13.881081 6.152417 30 C 5.851840 5.268579 6.681895 13.747057 6.095265 31 C 4.872665 4.765842 5.351243 12.525783 5.362348 32 H 2.099312 2.151382 6.394635 9.639682 1.080842 33 H 3.231543 2.148776 6.124232 12.220788 3.147860 34 H 3.267498 5.017171 1.925728 8.129038 4.390606 35 H 5.106459 6.100778 3.316512 10.930666 6.141605 36 H 6.956521 8.969972 3.347934 7.718688 8.263720 37 H 6.897221 9.102170 4.065814 5.634881 8.115467 38 H 8.057620 10.296816 5.827832 3.491394 9.115171 39 H 6.624453 8.679327 4.887648 3.492251 7.493533 40 H 5.166339 7.237191 2.525516 5.645479 6.257494 41 H 4.125348 4.412198 4.937493 10.680424 4.472151 42 H 7.023837 6.024950 8.283462 14.883543 6.960006 43 H 6.650929 5.945652 7.440732 14.656867 6.868640 44 H 3.262789 3.968657 4.036817 10.875006 4.124963 45 H 2.522771 4.196157 2.737598 9.113381 3.756318 46 H 5.645351 6.910597 3.002134 9.651447 6.643485 47 H 6.656426 7.875535 3.486557 10.576420 7.732463 48 H 6.074517 6.861002 4.184771 11.331402 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346224 1.553552 0.000000 14 C 4.760528 2.549245 1.563830 0.000000 15 C 5.839258 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968060 2.521201 1.506484 2.487519 17 C 7.220857 4.774905 4.810173 3.917143 4.683966 18 C 6.668593 4.355295 4.256150 3.668868 4.359651 19 C 10.330671 8.891777 8.888700 8.909280 9.277099 20 C 7.372837 5.318768 5.261093 4.931363 5.495087 21 C 8.341313 6.338609 6.491755 6.137502 6.787093 22 C 9.212235 7.410172 7.553778 7.333965 7.902539 23 C 9.215872 7.603563 7.587473 7.528029 7.942536 24 C 8.348969 6.779917 6.569548 6.589147 6.879249 25 C 7.384752 5.594766 5.322034 5.229787 5.568152 26 C 3.218335 2.512423 1.526216 2.538104 3.003483 27 C 3.606214 3.567814 2.533172 3.629263 3.682304 28 C 4.237679 4.702579 3.806453 4.778950 4.684909 29 C 4.539504 5.064436 4.351045 5.133810 5.126048 30 C 4.231965 4.383440 3.849075 4.427620 4.658710 31 C 3.575020 3.107890 2.562991 3.125097 3.624953 32 H 3.131939 4.461797 5.200857 6.636542 7.615858 33 H 1.080476 2.854821 3.539248 4.812914 5.838343 34 H 4.375843 2.655588 1.924541 2.487726 3.075451 35 H 4.872429 2.749975 2.166468 1.092105 2.154476 36 H 8.144761 5.732887 5.869189 4.953813 5.683884 37 H 8.579303 6.487920 6.781012 6.303458 7.067057 38 H 10.039803 8.262435 8.510131 8.263330 8.882930 39 H 8.602711 7.243187 6.914266 7.064387 7.216310 40 H 6.852500 5.129406 4.619209 4.608380 4.789492 41 H 3.913678 3.807968 2.725463 3.871172 3.833159 42 H 5.362979 6.109019 5.433900 6.185453 6.093892 43 H 4.886544 5.066513 4.698362 5.102202 5.371725 44 H 2.733435 1.090361 2.190363 2.807748 4.226705 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023861 4.220626 2.781887 2.169544 1.092036 47 H 6.795309 4.715335 3.510895 2.171498 1.092344 48 H 5.800464 4.242358 2.824886 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227568 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866641 6.243123 5.748521 10.258705 6.749529 27 C 4.882182 7.240849 6.554880 10.498118 7.363959 28 C 6.137852 8.534725 7.908918 11.833938 8.745471 29 C 6.585747 8.991435 8.551316 12.879548 9.539208 30 C 5.874217 8.214206 7.955361 12.693978 9.079915 31 C 4.527827 6.848387 6.598258 11.451286 7.747348 32 H 6.812734 8.022388 7.120210 8.897844 7.200414 33 H 5.697670 7.608848 7.193524 11.235581 8.050075 34 H 2.452596 4.194871 3.175121 7.071897 3.772053 35 H 2.120056 4.267351 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940092 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859489 5.077102 4.648593 2.675413 3.403666 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778714 4.023038 2.686531 4.593561 2.150956 41 H 4.904081 7.143389 6.283375 9.740145 6.905385 42 H 7.650929 10.059241 9.629152 13.898185 10.611100 43 H 6.517838 8.773336 8.654938 13.585787 9.854570 44 H 3.356149 5.095512 4.951147 9.787916 6.059441 45 H 2.579628 3.931013 3.509176 8.029967 4.423483 46 H 2.771810 4.805730 4.202335 8.590454 5.102800 47 H 2.697413 4.501048 4.416715 9.468525 5.611707 48 H 3.440361 5.716472 5.412471 10.249627 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005826 9.042373 8.997990 7.904707 6.702557 27 C 8.678795 9.581027 9.337506 8.131717 7.056588 28 C 10.061993 10.964320 10.698000 9.472056 8.421351 29 C 10.818283 11.820299 11.680840 10.510350 9.378139 30 C 10.293812 11.396382 11.419519 10.343128 9.121280 31 C 8.937339 10.064353 10.147688 9.121941 7.867679 32 H 7.958780 8.392543 8.116804 7.367868 6.879444 33 H 9.047081 10.005578 10.068162 9.183610 8.136069 34 H 5.091477 5.978185 5.818177 4.709138 3.526680 35 H 6.793390 8.061471 8.385693 7.534678 6.162441 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238903 9.026204 8.650749 7.392220 6.418934 42 H 11.896279 12.887146 12.719676 11.529536 10.419256 43 H 11.021478 12.176222 12.282706 11.252643 9.998051 44 H 6.996736 8.149097 8.469472 7.717619 6.493454 45 H 5.341766 6.429185 6.724714 6.024396 4.851694 46 H 6.461544 7.448702 7.319069 6.159415 4.927929 47 H 6.817040 7.974635 8.117522 7.145051 5.828667 48 H 7.844089 8.946226 8.938037 7.824648 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559240 5.492077 6.269234 7.036521 7.090096 33 H 3.050294 3.544690 3.919467 3.900470 3.445953 34 H 3.196752 3.609165 4.993497 5.876989 5.634912 35 H 2.758510 4.040212 4.998746 5.055825 4.099584 36 H 7.296776 8.316045 9.604891 10.031242 9.209537 37 H 8.304546 9.118233 10.487064 11.128985 10.480183 38 H 10.013691 10.597161 11.981339 12.807193 12.337557 39 H 8.131741 8.174307 9.461577 10.592663 10.567070 40 H 5.898162 6.137399 7.480416 8.486088 8.320241 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752845 3.993143 4.928737 4.988025 4.059302 45 H 3.461363 4.469103 5.690036 6.121689 5.431062 46 H 3.332403 3.678420 4.770593 5.476009 5.248165 47 H 4.010130 4.742976 5.666649 5.989811 5.425335 48 H 2.668727 3.205897 3.956612 4.270783 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399119 0.000000 33 H 2.983700 4.162756 0.000000 34 H 4.434742 5.026435 4.940806 0.000000 35 H 2.823939 7.125607 4.717490 3.490637 0.000000 36 H 7.846058 8.836556 8.537575 5.235119 5.212418 37 H 9.101534 8.416487 9.218533 5.621948 6.806309 38 H 10.990884 9.139046 10.837209 6.998900 8.928226 39 H 9.422368 7.415744 9.463985 4.995833 8.072154 40 H 7.124665 6.526396 7.564052 2.752200 5.623873 41 H 3.367027 5.154287 4.127978 3.169630 4.522691 42 H 3.386795 7.794835 4.662459 6.930413 6.063098 43 H 2.135611 7.882601 3.961371 6.556478 4.572289 44 H 2.821874 5.161066 2.695774 3.633808 2.562410 45 H 4.113932 4.605665 3.796521 2.540014 3.070412 46 H 4.258875 7.390192 6.180693 2.647533 3.061409 47 H 4.432540 8.586688 6.758136 3.888607 2.512406 48 H 3.076591 7.833215 5.640907 3.742593 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219124 8.789843 10.064649 7.332325 5.455047 42 H 11.095166 12.212054 13.878550 11.571075 9.507499 43 H 9.719627 11.124161 13.085637 11.528971 9.238523 44 H 5.985580 7.000098 8.945260 8.242347 6.075989 45 H 4.836509 5.447469 7.241163 6.598951 4.561473 46 H 5.816590 6.899037 8.475631 6.380660 4.040593 47 H 5.393020 7.007444 8.908441 7.556050 5.157854 48 H 6.714294 8.125817 9.936718 8.085658 5.700146 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475967 5.984984 4.539082 0.000000 45 H 4.538462 7.176858 6.087658 1.771929 0.000000 46 H 3.518056 6.435861 6.082577 4.762062 4.411480 47 H 4.911873 6.909236 6.005731 4.906639 4.853127 48 H 3.563944 5.171994 4.573550 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722835741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298271463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3663 3573. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3666 3665. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001916 0.000001393 2 9 0.000000467 0.000001801 0.000001324 3 9 -0.000001287 -0.000000640 -0.000000848 4 8 -0.000000058 -0.000000008 -0.000000639 5 7 0.000001261 -0.000000430 0.000000122 6 7 0.000001779 -0.000001196 -0.000000567 7 7 0.000002350 -0.000001061 -0.000000172 8 7 -0.000000449 0.000000451 0.000000199 9 7 0.000000062 -0.000003142 -0.000001834 10 6 0.000002171 -0.000001849 -0.000000671 11 6 0.000001553 -0.000001104 -0.000000185 12 6 0.000001298 0.000000345 0.000000281 13 6 -0.000000185 0.000000467 0.000000366 14 6 -0.000000522 0.000001320 0.000000386 15 6 -0.000001814 0.000001172 0.000000495 16 6 -0.000000127 0.000001114 0.000000772 17 6 0.000000246 0.000001273 0.000000683 18 6 0.000000056 0.000000393 0.000000371 19 6 -0.000000068 -0.000002455 -0.000001692 20 6 -0.000000142 -0.000000237 -0.000000159 21 6 0.000000404 -0.000000302 -0.000000362 22 6 0.000000462 -0.000001118 -0.000000374 23 6 -0.000000128 -0.000001819 -0.000000936 24 6 -0.000000528 -0.000001759 -0.000001459 25 6 -0.000000603 -0.000000867 -0.000000736 26 6 -0.000000439 0.000000657 0.000000136 27 6 -0.000000839 0.000000085 -0.000000287 28 6 -0.000001418 0.000000175 -0.000000038 29 6 -0.000000866 0.000000637 0.000000329 30 6 -0.000000318 0.000001331 0.000000624 31 6 -0.000000081 0.000001272 0.000000839 32 1 0.000002295 -0.000002490 -0.000000995 33 1 0.000001749 -0.000000012 0.000000338 34 1 -0.000000644 -0.000000677 0.000000134 35 1 -0.000000136 0.000001855 0.000001054 36 1 0.000000411 0.000001429 0.000001045 37 1 0.000000976 0.000000115 0.000000288 38 1 0.000000911 -0.000001123 -0.000000559 39 1 -0.000001040 -0.000002204 -0.000001572 40 1 -0.000001026 -0.000000962 -0.000000782 41 1 -0.000001105 -0.000000608 -0.000000618 42 1 -0.000000963 0.000000772 0.000000238 43 1 -0.000000110 0.000001867 0.000001233 44 1 0.000001267 0.000000905 0.000000927 45 1 0.000001151 0.000000331 0.000000434 46 1 -0.000001999 0.000000806 0.000000043 47 1 -0.000002006 0.000001974 0.000000807 48 1 -0.000001940 0.000001596 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000831 RMS 0.000000115 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 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -6.14D-11 DEPred=-5.60D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00051 0.00280 0.00453 0.00556 0.00652 Eigenvalues --- 0.00875 0.01019 0.01372 0.01419 0.01592 Eigenvalues --- 0.01788 0.01838 0.01976 0.02002 0.02118 Eigenvalues --- 0.02149 0.02158 0.02173 0.02199 0.02207 Eigenvalues --- 0.02211 0.02228 0.02245 0.02256 0.02270 Eigenvalues --- 0.02276 0.02316 0.02367 0.02517 0.02574 Eigenvalues --- 0.02966 0.03157 0.03433 0.03813 0.04282 Eigenvalues --- 0.04613 0.04829 0.05247 0.05488 0.05634 Eigenvalues --- 0.05734 0.06163 0.06770 0.06838 0.07229 Eigenvalues --- 0.08008 0.08633 0.08922 0.09294 0.12143 Eigenvalues --- 0.13558 0.14309 0.15102 0.15712 0.15728 Eigenvalues --- 0.15925 0.15977 0.15997 0.16001 0.16007 Eigenvalues --- 0.16014 0.16049 0.16122 0.16487 0.17972 Eigenvalues --- 0.18641 0.19622 0.20492 0.21442 0.21961 Eigenvalues --- 0.22368 0.22928 0.23477 0.23585 0.24092 Eigenvalues --- 0.24480 0.24663 0.24876 0.24959 0.25025 Eigenvalues --- 0.25244 0.25822 0.26121 0.26653 0.27627 Eigenvalues --- 0.28982 0.29038 0.30008 0.30861 0.31766 Eigenvalues --- 0.32895 0.33060 0.33752 0.34392 0.34593 Eigenvalues --- 0.34637 0.34660 0.34753 0.35204 0.35401 Eigenvalues --- 0.35499 0.35517 0.35556 0.35576 0.35634 Eigenvalues --- 0.35883 0.35976 0.36052 0.36628 0.36862 Eigenvalues --- 0.38826 0.40588 0.41392 0.41630 0.42473 Eigenvalues --- 0.43135 0.43847 0.44653 0.45823 0.46020 Eigenvalues --- 0.46405 0.47016 0.47173 0.47563 0.47891 Eigenvalues --- 0.48208 0.48492 0.49706 0.51311 0.51970 Eigenvalues --- 0.52029 0.53351 0.53737 0.55547 0.59374 Eigenvalues --- 0.62721 0.67174 1.26701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.09271022D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14898 0.27513 0.32567 0.11336 0.13686 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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-3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.121681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927861 6.677462 2 9 0 -2.006630 10.812449 2.835600 3 9 0 2.412511 9.468885 0.000286 4 8 0 1.072996 8.393394 4.471687 5 7 0 1.117135 11.170062 5.084222 6 7 0 2.152197 10.906948 5.913865 7 7 0 2.698810 12.551870 4.461743 8 7 0 -0.511448 7.358167 6.486303 9 7 0 3.789846 4.281544 11.978330 10 6 0 3.071489 11.760116 5.502084 11 6 0 1.463167 12.146054 4.227228 12 6 0 -0.104855 10.396223 5.145465 13 6 0 -0.064424 9.169050 4.193659 14 6 0 -1.365215 8.319590 4.372331 15 6 0 -1.373915 7.104409 3.433677 16 6 0 -1.499464 7.859424 5.800518 17 6 0 -2.209281 7.235698 8.040675 18 6 0 -0.890993 7.007045 7.765403 19 6 0 2.997830 4.743911 11.268246 20 6 0 0.109624 6.428800 8.681404 21 6 0 -0.108403 6.398275 10.064247 22 6 0 0.832825 5.843364 10.916335 23 6 0 2.017458 5.315868 10.389508 24 6 0 2.251177 5.348585 9.010402 25 6 0 1.300480 5.902326 8.167273 26 6 0 0.062709 9.652300 2.751563 27 6 0 1.188252 9.325195 1.997440 28 6 0 1.313656 9.799300 0.701846 29 6 0 0.353468 10.599916 0.105924 30 6 0 -0.775091 10.932391 0.846876 31 6 0 -0.898895 10.457696 2.141351 32 1 0 4.042813 11.817565 5.972669 33 1 0 0.793134 12.525562 3.469300 34 1 0 0.904155 7.946039 5.320583 35 1 0 -2.219744 8.957263 4.136011 36 1 0 -2.757808 7.022112 8.945896 37 1 0 -1.011539 6.825416 10.485918 38 1 0 0.658254 5.825211 11.985890 39 1 0 3.169827 4.940011 8.605228 40 1 0 1.475242 5.923947 7.098109 41 1 0 1.961448 8.705070 2.430505 42 1 0 0.486037 10.953350 -0.909334 43 1 0 -1.558322 11.555699 0.432438 44 1 0 -0.946320 11.045116 4.901000 45 1 0 -0.210018 10.061574 6.177806 46 1 0 -0.494865 6.482313 3.614818 47 1 0 -2.270630 6.503214 3.600059 48 1 0 -1.365140 7.426830 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649053 4.244137 4.790032 0.000000 5 N 5.471991 3.865500 5.515289 2.843770 0.000000 6 N 5.994171 5.174987 6.091487 3.092330 1.352365 7 N 7.660709 5.273623 5.430596 4.465008 2.190565 8 N 2.553176 5.243592 7.421124 2.764206 4.375917 9 N 9.348824 12.642839 13.125514 8.979882 10.105632 10 C 7.269425 5.813390 5.996147 4.048520 2.083813 11 C 6.607068 3.969209 5.092694 3.780800 1.344149 12 C 4.096419 3.020839 5.802582 2.419222 1.447700 13 C 4.035568 2.883964 4.879497 1.404516 2.488620 14 C 2.848938 2.997882 5.891254 2.441351 3.846301 15 C 3.717705 3.808882 5.631692 2.954035 5.045707 16 C 1.733226 4.215248 7.178901 2.944226 4.280186 17 C 1.717993 6.318782 9.539179 4.985105 5.940106 18 C 2.539595 6.326823 8.790383 4.077717 5.343408 19 C 8.191563 11.531751 12.232535 7.950907 9.114526 20 C 3.986055 7.607124 9.481942 4.744411 6.036088 21 C 4.704283 8.679950 10.819749 6.054167 7.005180 22 C 6.078599 9.902150 11.610338 6.934971 7.903675 23 C 6.760585 10.171883 11.195515 6.736749 7.951618 24 C 6.292507 9.279597 9.908840 5.590967 7.112702 25 C 4.975486 7.966995 8.980904 4.462570 6.106379 26 C 5.265276 2.373851 3.622808 2.358888 2.976023 27 C 6.429402 3.622389 2.346930 2.646401 3.596778 28 C 7.599784 4.074760 1.344933 4.030656 4.595958 29 C 7.843672 3.614742 2.351606 4.944325 5.068698 30 C 6.923989 2.342241 3.608238 4.795955 4.646730 31 C 5.600111 1.354588 4.065380 3.685128 3.637627 32 H 8.070181 6.888194 6.621446 4.774694 3.125411 33 H 6.765001 3.342904 4.898951 4.261211 2.133151 34 H 4.126561 4.781644 5.735832 0.974299 3.239683 35 H 2.848932 2.275566 6.230872 3.357494 4.114649 36 H 2.453863 7.229567 10.618043 6.047646 6.865362 37 H 4.432327 8.684124 11.342863 6.555519 7.251588 38 H 6.777278 10.756485 12.649447 7.951782 8.741340 39 H 7.114967 9.724702 9.753423 5.780027 7.444767 40 H 4.914970 7.361376 7.989002 3.627404 5.630781 41 H 6.571627 4.511185 2.587052 2.247868 3.719040 42 H 8.877842 4.500863 2.596603 5.987760 6.030585 43 H 7.363392 2.555110 4.506558 5.765374 5.380137 44 H 4.130568 2.333296 6.146809 3.360592 2.075338 45 H 3.542151 3.868071 6.737262 2.709205 2.045973 46 H 4.208276 4.652170 5.517000 2.616227 5.170366 47 H 3.467233 4.384472 6.609492 3.938572 5.954759 48 H 4.613247 3.474534 4.914457 3.348391 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473984 6.432663 0.000000 9 N 9.129929 11.228879 7.624245 0.000000 10 C 1.320060 1.359438 5.760493 9.919014 0.000000 11 C 2.203381 1.321551 5.650343 11.284659 2.088278 12 C 2.438352 3.602059 3.345586 9.962231 3.475132 13 C 3.300425 4.376163 2.955561 9.967157 4.273120 14 C 4.630652 5.868261 2.474293 10.036518 5.726946 15 C 5.748400 6.878870 3.182258 10.375167 6.761327 16 C 4.757613 6.437148 1.302971 8.885009 6.016484 17 C 6.084725 8.072161 2.305148 7.760263 7.402792 18 C 5.281897 7.385522 1.379651 6.862024 6.589048 19 C 8.207771 10.362534 6.482002 1.159868 9.081915 20 C 5.646697 7.874098 2.463316 5.387436 6.877765 21 C 6.531778 8.782667 3.726328 4.831213 7.724920 22 C 7.239153 9.494615 4.871025 3.508716 8.326685 23 C 7.163079 9.378825 5.079505 2.595292 8.156361 24 C 6.363469 8.531002 4.247541 3.509227 7.354519 25 C 5.554234 7.739685 2.868487 4.831981 6.674835 26 C 3.992525 4.275659 4.420518 11.307953 4.589229 27 C 4.332380 4.331975 5.187299 11.481502 4.664542 28 C 5.393995 4.861289 6.538354 12.795947 5.475132 29 C 6.087846 5.318263 7.208762 13.881086 6.152418 30 C 5.851841 5.268583 6.681895 13.747061 6.095266 31 C 4.872664 4.765844 5.351243 12.525786 5.362348 32 H 2.099312 2.151382 6.394634 9.639687 1.080843 33 H 3.231543 2.148777 6.124232 12.220791 3.147861 34 H 3.267502 5.017178 1.925728 8.129042 4.390611 35 H 5.106457 6.100777 3.316512 10.930667 6.141603 36 H 6.956530 8.969980 3.347934 7.718688 8.263730 37 H 6.897232 9.102179 4.065814 5.634880 8.115479 38 H 8.057631 10.296825 5.827832 3.491394 9.115183 39 H 6.624450 8.679327 4.887649 3.492252 7.493531 40 H 5.166333 7.237189 2.525516 5.645480 6.257489 41 H 4.125342 4.412199 4.937495 10.680430 4.472147 42 H 7.023837 6.024956 8.283463 14.883549 6.960008 43 H 6.650930 5.945657 7.440732 14.656871 6.868642 44 H 3.262789 3.968656 4.036816 10.875007 4.124963 45 H 2.522773 4.196157 2.737597 9.113382 3.756320 46 H 5.645348 6.910599 3.002136 9.651450 6.643483 47 H 6.656423 7.875537 3.486555 10.576418 7.732461 48 H 6.074516 6.861006 4.184772 11.331404 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553552 0.000000 14 C 4.760528 2.549244 1.563829 0.000000 15 C 5.839259 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968060 2.521201 1.506484 2.487518 17 C 7.220861 4.774910 4.810175 3.917143 4.683962 18 C 6.668595 4.355297 4.256152 3.668868 4.359649 19 C 10.330675 8.891779 8.888702 8.909281 9.277099 20 C 7.372839 5.318770 5.261094 4.931363 5.495086 21 C 8.341318 6.338613 6.491758 6.137502 6.787091 22 C 9.212241 7.410176 7.553781 7.333966 7.902538 23 C 9.215876 7.603565 7.587475 7.528030 7.942536 24 C 8.348970 6.779917 6.569549 6.589148 6.879250 25 C 7.384752 5.594766 5.322035 5.229788 5.568152 26 C 3.218335 2.512423 1.526216 2.538104 3.003484 27 C 3.606214 3.567813 2.533172 3.629263 3.682305 28 C 4.237680 4.702578 3.806453 4.778949 4.684910 29 C 4.539507 5.064437 4.351045 5.133808 5.126048 30 C 4.231968 4.383441 3.849075 4.427619 4.658710 31 C 3.575021 3.107890 2.562991 3.125096 3.624954 32 H 3.131939 4.461797 5.200856 6.636541 7.615856 33 H 1.080476 2.854820 3.539248 4.812914 5.838345 34 H 4.375848 2.655592 1.924541 2.487723 3.075445 35 H 4.872427 2.749974 2.166467 1.092105 2.154476 36 H 8.144768 5.732893 5.869192 4.953812 5.683879 37 H 8.579310 6.487926 6.781015 6.303459 7.067054 38 H 10.039810 8.262440 8.510135 8.263331 8.882928 39 H 8.602710 7.243186 6.914267 7.064388 7.216311 40 H 6.852497 5.129403 4.619209 4.608380 4.789493 41 H 3.913677 3.807967 2.725463 3.871172 3.833160 42 H 5.362984 6.109020 5.433900 6.185451 6.093892 43 H 4.886548 5.066515 4.698362 5.102200 5.371725 44 H 2.733434 1.090361 2.190364 2.807749 4.226707 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023861 4.220626 2.781887 2.169545 1.092036 47 H 6.795309 4.715335 3.510895 2.171498 1.092344 48 H 5.800466 4.242359 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316427 5.202700 4.266743 1.435425 2.792144 24 C 5.538500 4.939358 3.764804 2.453768 2.421024 25 C 4.155893 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243124 5.748522 10.258709 6.749531 27 C 4.882183 7.240851 6.554882 10.498123 7.363961 28 C 6.137852 8.534726 7.908919 11.833943 8.745474 29 C 6.585747 8.991435 8.551317 12.879552 9.539210 30 C 5.874216 8.214205 7.955362 12.693981 9.079916 31 C 4.527827 6.848387 6.598259 11.451289 7.747349 32 H 6.812735 8.022396 7.120213 8.897848 7.200418 33 H 5.697669 7.608852 7.193526 11.235584 8.050076 34 H 2.452596 4.194874 3.175123 7.071901 3.772056 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940092 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675413 3.403667 39 H 6.179939 5.875688 4.633378 2.675762 3.403989 40 H 3.778715 4.023037 2.686531 4.593561 2.150956 41 H 4.904082 7.143391 6.283378 9.740150 6.905389 42 H 7.650928 10.059240 9.629153 13.898189 10.611102 43 H 6.517837 8.773335 8.654937 13.585790 9.854571 44 H 3.356149 5.095516 4.951149 9.787917 6.059442 45 H 2.579628 3.931018 3.509178 8.029969 4.423485 46 H 2.771812 4.805728 4.202335 8.590455 5.102800 47 H 2.697410 4.501040 4.416710 9.468521 5.611703 48 H 3.440360 5.716468 5.412469 10.249629 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042377 8.997994 7.904709 6.702559 27 C 8.678799 9.581032 9.337511 8.131721 7.056591 28 C 10.061997 10.964325 10.698005 9.472060 8.421353 29 C 10.818286 11.820303 11.680845 10.510353 9.378141 30 C 10.293814 11.396385 11.419522 10.343131 9.121281 31 C 8.937341 10.064356 10.147690 9.121943 7.867680 32 H 7.958789 8.392552 8.116809 7.367868 6.879443 33 H 9.047085 10.005583 10.068165 9.183611 8.136069 34 H 5.091482 5.978191 5.818182 4.709140 3.526681 35 H 6.793391 8.061472 8.385694 7.534679 6.162442 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238908 9.026210 8.650755 7.392224 6.418937 42 H 11.896283 12.887151 12.719681 11.529539 10.419258 43 H 11.021480 12.176224 12.282709 11.252645 9.998052 44 H 6.996739 8.149100 8.469473 7.717619 6.493453 45 H 5.341770 6.429189 6.724716 6.024396 4.851693 46 H 6.461544 7.448703 7.319071 6.159417 4.927930 47 H 6.817034 7.974630 8.117519 7.145049 5.828665 48 H 7.844088 8.946226 8.938038 7.824650 6.542574 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559238 5.492074 6.269232 7.036522 7.090098 33 H 3.050296 3.544692 3.919471 3.900476 3.445958 34 H 3.196752 3.609164 4.993496 5.876988 5.634911 35 H 2.758507 4.040210 4.998743 5.055821 4.099580 36 H 7.296778 8.316046 9.604892 10.031242 9.209537 37 H 8.304549 9.118237 10.487068 11.128988 10.480185 38 H 10.013695 10.597167 11.981344 12.807198 12.337561 39 H 8.131743 8.174310 9.461581 10.592666 10.567072 40 H 5.898163 6.137400 7.480418 8.486089 8.320242 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752845 3.993143 4.928737 4.988027 4.059304 45 H 3.461362 4.469102 5.690036 6.121690 5.431063 46 H 3.332404 3.678421 4.770593 5.476008 5.248164 47 H 4.010132 4.742977 5.666651 5.989811 5.425336 48 H 2.668730 3.205900 3.956614 4.270783 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399119 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026440 4.940811 0.000000 35 H 2.823936 7.125606 4.717488 3.490635 0.000000 36 H 7.846059 8.836566 8.537579 5.235122 5.212419 37 H 9.101536 8.416499 9.218539 5.621954 6.806310 38 H 10.990887 9.139058 10.837215 6.998907 8.928227 39 H 9.422370 7.415741 9.463985 4.995834 8.072155 40 H 7.124666 6.526390 7.564050 2.752198 5.623873 41 H 3.367027 5.154283 4.127980 3.169629 4.522689 42 H 3.386795 7.794837 4.662466 6.930412 6.063095 43 H 2.135611 7.882604 3.961377 6.556478 4.572286 44 H 2.821875 5.161066 2.695772 3.633811 2.562411 45 H 4.113932 4.605666 3.796520 2.540019 3.070412 46 H 4.258875 7.390190 6.180694 2.647525 3.061409 47 H 4.432541 8.586686 6.758138 3.888600 2.512407 48 H 3.076592 7.833215 5.640911 3.742588 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789848 10.064656 7.332329 5.455050 42 H 11.095166 12.212057 13.878554 11.571078 9.507500 43 H 9.719626 11.124163 13.085640 11.528972 9.238523 44 H 5.985585 7.000102 8.945263 8.242346 6.075987 45 H 4.836516 5.447475 7.241168 6.598949 4.561470 46 H 5.816587 6.899036 8.475631 6.380663 4.040596 47 H 5.393010 7.007437 8.908435 7.556050 5.157854 48 H 6.714288 8.125815 9.936717 8.085660 5.700149 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475966 5.984985 4.539084 0.000000 45 H 4.538461 7.176859 6.087659 1.771928 0.000000 46 H 3.518056 6.435860 6.082575 4.762063 4.411480 47 H 4.911875 6.909237 6.005731 4.906640 4.853125 48 H 3.563947 5.171994 4.573549 4.424023 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319001 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720224502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295660313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 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 6.44D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3661 3511. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 0.000001956 0.000001333 2 9 0.000000407 0.000001868 0.000001327 3 9 -0.000001619 -0.000000556 -0.000000691 4 8 -0.000000550 -0.000000624 -0.000000064 5 7 0.000001357 -0.000000520 -0.000000028 6 7 0.000001972 -0.000001237 -0.000000079 7 7 0.000002045 -0.000001647 -0.000000633 8 7 -0.000000462 0.000000429 -0.000000207 9 7 -0.000000089 -0.000003083 -0.000002084 10 6 0.000001817 -0.000001691 -0.000000543 11 6 0.000002011 -0.000000252 -0.000000069 12 6 0.000001208 0.000000216 0.000000348 13 6 -0.000000095 0.000000431 0.000000329 14 6 -0.000000604 0.000001210 0.000000713 15 6 -0.000001760 0.000001369 0.000000517 16 6 0.000000007 0.000001022 0.000000600 17 6 0.000000131 0.000001404 0.000000879 18 6 -0.000000093 0.000000334 0.000000497 19 6 0.000000071 -0.000002591 -0.000001317 20 6 -0.000000119 -0.000000292 -0.000000152 21 6 0.000000503 -0.000000298 -0.000000179 22 6 0.000000333 -0.000000994 -0.000000530 23 6 -0.000000074 -0.000001750 -0.000001143 24 6 -0.000000669 -0.000001668 -0.000001434 25 6 -0.000000503 -0.000001072 -0.000000764 26 6 -0.000000407 0.000000656 0.000000181 27 6 -0.000000777 -0.000000069 -0.000000376 28 6 -0.000001068 -0.000000006 -0.000000225 29 6 -0.000000890 0.000000797 0.000000310 30 6 -0.000000225 0.000001366 0.000000664 31 6 -0.000000133 0.000001187 0.000000748 32 1 0.000002259 -0.000002446 -0.000001016 33 1 0.000001767 -0.000000028 0.000000351 34 1 -0.000000390 -0.000000151 -0.000000308 35 1 -0.000000227 0.000001804 0.000001073 36 1 0.000000490 0.000001487 0.000001092 37 1 0.000000957 0.000000175 0.000000313 38 1 0.000000925 -0.000001093 -0.000000482 39 1 -0.000000998 -0.000002262 -0.000001616 40 1 -0.000001014 -0.000000956 -0.000000827 41 1 -0.000001138 -0.000000582 -0.000000628 42 1 -0.000000966 0.000000786 0.000000283 43 1 -0.000000106 0.000001904 0.000001224 44 1 0.000001287 0.000000885 0.000000837 45 1 0.000001237 0.000000305 0.000000457 46 1 -0.000002030 0.000000803 0.000000043 47 1 -0.000002002 0.000001949 0.000000755 48 1 -0.000001898 0.000001526 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000446 RMS 0.000000113 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 4.27D-11 DEPred=-8.12D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00024 0.00294 0.00344 0.00556 0.00697 Eigenvalues --- 0.00800 0.00993 0.01434 0.01486 0.01766 Eigenvalues --- 0.01822 0.01854 0.01973 0.02015 0.02095 Eigenvalues --- 0.02148 0.02167 0.02173 0.02202 0.02204 Eigenvalues --- 0.02210 0.02236 0.02244 0.02254 0.02263 Eigenvalues --- 0.02274 0.02317 0.02392 0.02478 0.02539 Eigenvalues --- 0.03164 0.03413 0.03600 0.03936 0.04213 Eigenvalues --- 0.04546 0.04990 0.05360 0.05466 0.05551 Eigenvalues --- 0.05756 0.06398 0.06717 0.07030 0.07109 Eigenvalues --- 0.08197 0.08672 0.09011 0.09586 0.12369 Eigenvalues --- 0.13818 0.14105 0.14727 0.15588 0.15860 Eigenvalues --- 0.15884 0.15945 0.15990 0.16000 0.16007 Eigenvalues --- 0.16015 0.16049 0.16080 0.16673 0.17972 Eigenvalues --- 0.18386 0.18762 0.20543 0.21326 0.21959 Eigenvalues --- 0.22370 0.22743 0.23198 0.23567 0.24038 Eigenvalues --- 0.24301 0.24578 0.24632 0.24962 0.25044 Eigenvalues --- 0.25294 0.25600 0.26124 0.26696 0.27186 Eigenvalues --- 0.28835 0.29354 0.29962 0.30298 0.31570 Eigenvalues --- 0.32295 0.33239 0.33773 0.34440 0.34503 Eigenvalues --- 0.34599 0.34727 0.34844 0.35085 0.35299 Eigenvalues --- 0.35398 0.35503 0.35557 0.35572 0.35582 Eigenvalues --- 0.35858 0.35936 0.36008 0.36187 0.37065 Eigenvalues --- 0.38744 0.40326 0.41344 0.41795 0.42410 Eigenvalues --- 0.42740 0.44071 0.44752 0.45449 0.45881 Eigenvalues --- 0.46408 0.47035 0.47255 0.47659 0.47889 Eigenvalues --- 0.48273 0.49060 0.49556 0.51298 0.51950 Eigenvalues --- 0.53307 0.53512 0.55104 0.55794 0.59512 Eigenvalues --- 0.63451 0.67415 1.26597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.18150295D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15127 0.14191 0.23397 0.24644 0.22641 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84827 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06781 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00000 0.00000 2.83193 D74 -0.30743 0.00000 0.00000 0.00000 0.00000 -0.30743 D75 -0.32084 0.00000 0.00000 0.00000 0.00000 -0.32084 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.314557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927862 6.677463 2 9 0 -2.006631 10.812445 2.835598 3 9 0 2.412514 9.468890 0.000288 4 8 0 1.072995 8.393394 4.471689 5 7 0 1.117132 11.170060 5.084223 6 7 0 2.152192 10.906946 5.913870 7 7 0 2.698813 12.551863 4.461745 8 7 0 -0.511450 7.358166 6.486302 9 7 0 3.789850 4.281546 11.978327 10 6 0 3.071487 11.760112 5.502089 11 6 0 1.463169 12.146050 4.227228 12 6 0 -0.104858 10.396223 5.145464 13 6 0 -0.064426 9.169049 4.193659 14 6 0 -1.365216 8.319589 4.372331 15 6 0 -1.373915 7.104408 3.433676 16 6 0 -1.499465 7.859422 5.800518 17 6 0 -2.209281 7.235701 8.040676 18 6 0 -0.890993 7.007046 7.765403 19 6 0 2.997832 4.743913 11.268243 20 6 0 0.109624 6.428801 8.681404 21 6 0 -0.108401 6.398279 10.064247 22 6 0 0.832828 5.843369 10.916335 23 6 0 2.017459 5.315870 10.389507 24 6 0 2.251176 5.348582 9.010400 25 6 0 1.300478 5.902323 8.167271 26 6 0 0.062708 9.652299 2.751562 27 6 0 1.188253 9.325197 1.997440 28 6 0 1.313657 9.799303 0.701847 29 6 0 0.353469 10.599918 0.105925 30 6 0 -0.775091 10.932391 0.846876 31 6 0 -0.898896 10.457695 2.141350 32 1 0 4.042810 11.817559 5.972676 33 1 0 0.793139 12.525558 3.469297 34 1 0 0.904153 7.946043 5.320588 35 1 0 -2.219745 8.957261 4.136010 36 1 0 -2.757807 7.022115 8.945898 37 1 0 -1.011535 6.825423 10.485919 38 1 0 0.658260 5.825218 11.985890 39 1 0 3.169824 4.940006 8.605225 40 1 0 1.475238 5.923942 7.098107 41 1 0 1.961450 8.705073 2.430507 42 1 0 0.486040 10.953354 -0.909332 43 1 0 -1.558323 11.555698 0.432438 44 1 0 -0.946322 11.045116 4.900996 45 1 0 -0.210024 10.061576 6.177805 46 1 0 -0.494864 6.482313 3.614816 47 1 0 -2.270629 6.503212 3.600057 48 1 0 -1.365140 7.426830 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649052 4.244137 4.790035 0.000000 5 N 5.471988 3.865501 5.515287 2.843769 0.000000 6 N 5.994165 5.174987 6.091488 3.092329 1.352365 7 N 7.660707 5.273626 5.430588 4.465003 2.190564 8 N 2.553176 5.243591 7.421125 2.764205 4.375916 9 N 9.348824 12.642836 13.125510 8.979878 10.105628 10 C 7.269420 5.813392 5.996146 4.048516 2.083813 11 C 6.607067 3.969213 5.092688 3.780797 1.344149 12 C 4.096417 3.020838 5.802581 2.419222 1.447700 13 C 4.035568 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997881 5.891256 2.441350 3.846301 15 C 3.717708 3.808880 5.631694 2.954035 5.045706 16 C 1.733227 4.215247 7.178902 2.944225 4.280185 17 C 1.717993 6.318781 9.539181 4.985103 5.940103 18 C 2.539594 6.326823 8.790384 4.077715 5.343405 19 C 8.191563 11.531749 12.232532 7.950903 9.114522 20 C 3.986055 7.607122 9.481942 4.744408 6.036085 21 C 4.704283 8.679948 10.819748 6.054163 7.005174 22 C 6.078599 9.902149 11.610336 6.934967 7.903670 23 C 6.760585 10.171882 11.195513 6.736745 7.951614 24 C 6.292507 9.279596 9.908839 5.590965 7.112702 25 C 4.975485 7.966995 8.980905 4.462568 6.106378 26 C 5.265277 2.373851 3.622808 2.358889 2.976023 27 C 6.429403 3.622389 2.346930 2.646403 3.596777 28 C 7.599786 4.074760 1.344933 4.030658 4.595957 29 C 7.843673 3.614742 2.351606 4.944326 5.068697 30 C 6.923989 2.342241 3.608237 4.795956 4.646730 31 C 5.600111 1.354588 4.065380 3.685128 3.637628 32 H 8.070175 6.888196 6.621445 4.774691 3.125411 33 H 6.765002 3.342909 4.898941 4.261208 2.133151 34 H 4.126559 4.781642 5.735835 0.974299 3.239679 35 H 2.848933 2.275565 6.230874 3.357493 4.114649 36 H 2.453863 7.229566 10.618045 6.047644 6.865357 37 H 4.432328 8.684122 11.342861 6.555514 7.251580 38 H 6.777278 10.756483 12.649444 7.951777 8.741333 39 H 7.114967 9.724702 9.753422 5.780026 7.444768 40 H 4.914969 7.361376 7.989004 3.627405 5.630784 41 H 6.571629 4.511184 2.587052 2.247870 3.719038 42 H 8.877844 4.500863 2.596602 5.987762 6.030584 43 H 7.363392 2.555109 4.506559 5.765375 5.380137 44 H 4.130569 2.333294 6.146805 3.360592 2.075338 45 H 3.542147 3.868068 6.737263 2.709207 2.045973 46 H 4.208279 4.652167 5.517001 2.616226 5.170363 47 H 3.467237 4.384471 6.609495 3.938572 5.954758 48 H 4.613249 3.474531 4.914460 3.348392 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473981 6.432660 0.000000 9 N 9.129923 11.228869 7.624244 0.000000 10 C 1.320060 1.359439 5.760489 9.919004 0.000000 11 C 2.203382 1.321551 5.650342 11.284653 2.088278 12 C 2.438352 3.602058 3.345588 9.962231 3.475132 13 C 3.300424 4.376161 2.955561 9.967154 4.273118 14 C 4.630650 5.868260 2.474293 10.036517 5.726944 15 C 5.748399 6.878866 3.182258 10.375166 6.761324 16 C 4.757609 6.437146 1.302970 8.885008 6.016480 17 C 6.084718 8.072157 2.305148 7.760264 7.402785 18 C 5.281891 7.385517 1.379651 6.862023 6.589042 19 C 8.207765 10.362525 6.482001 1.159868 9.081905 20 C 5.646691 7.874091 2.463316 5.387436 6.877758 21 C 6.531767 8.782658 3.726328 4.831213 7.724909 22 C 7.239143 9.494605 4.871025 3.508717 8.326673 23 C 7.163073 9.378817 5.079504 2.595292 8.156352 24 C 6.363466 8.530996 4.247540 3.509227 7.354513 25 C 5.554231 7.739680 2.868487 4.831980 6.674830 26 C 3.992526 4.275657 4.420518 11.307951 4.589229 27 C 4.332381 4.331969 5.187300 11.481499 4.664541 28 C 5.393996 4.861283 6.538355 12.795943 5.475131 29 C 6.087848 5.318260 7.208763 13.881083 6.152419 30 C 5.851842 5.268584 6.681895 13.747059 6.095268 31 C 4.872665 4.765845 5.351243 12.525784 5.362350 32 H 2.099312 2.151382 6.394629 9.639674 1.080842 33 H 3.231543 2.148776 6.124232 12.220786 3.147861 34 H 3.267496 5.017170 1.925726 8.129038 4.390604 35 H 5.106456 6.100777 3.316512 10.930666 6.141602 36 H 6.956522 8.969974 3.347934 7.718688 8.263721 37 H 6.897219 9.102169 4.065814 5.634881 8.115465 38 H 8.057619 10.296814 5.827832 3.491395 9.115169 39 H 6.624450 8.679323 4.887648 3.492251 7.493528 40 H 5.166335 7.237188 2.525516 5.645479 6.257489 41 H 4.125342 4.412191 4.937496 10.680426 4.472143 42 H 7.023838 6.024953 8.283463 14.883545 6.960008 43 H 6.650931 5.945659 7.440731 14.656868 6.868645 44 H 3.262789 3.968657 4.036819 10.875008 4.124963 45 H 2.522772 4.196156 2.737600 9.113385 3.756319 46 H 5.645346 6.910593 3.002136 9.651449 6.643479 47 H 6.656421 7.875534 3.486555 10.576417 7.732459 48 H 6.074515 6.861002 4.184772 11.331402 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346223 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839257 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968061 2.521201 1.506484 2.487519 17 C 7.220859 4.774908 4.810174 3.917144 4.683965 18 C 6.668592 4.355297 4.256151 3.668869 4.359650 19 C 10.330669 8.891779 8.888700 8.909280 9.277098 20 C 7.372836 5.318770 5.261093 4.931363 5.495087 21 C 8.341312 6.338612 6.491756 6.137502 6.787092 22 C 9.212234 7.410175 7.553779 7.333966 7.902539 23 C 9.215871 7.603566 7.587474 7.528030 7.942536 24 C 8.348967 6.779919 6.569548 6.589147 6.879249 25 C 7.384750 5.594768 5.322035 5.229787 5.568152 26 C 3.218334 2.512422 1.526217 2.538104 3.003484 27 C 3.606209 3.567812 2.533173 3.629264 3.682307 28 C 4.237675 4.702577 3.806453 4.778950 4.684911 29 C 4.539504 5.064436 4.351046 5.133810 5.126049 30 C 4.231968 4.383440 3.849075 4.427619 4.658710 31 C 3.575022 3.107889 2.562991 3.125096 3.624953 32 H 3.131939 4.461796 5.200854 6.636539 7.615853 33 H 1.080476 2.854821 3.539247 4.812914 5.838344 34 H 4.375842 2.655590 1.924541 2.487723 3.075448 35 H 4.872428 2.749974 2.166467 1.092105 2.154476 36 H 8.144765 5.732891 5.869191 4.953813 5.683883 37 H 8.579303 6.487923 6.781013 6.303459 7.067057 38 H 10.039802 8.262437 8.510132 8.263331 8.882929 39 H 8.602708 7.243189 6.914267 7.064387 7.216309 40 H 6.852498 5.129407 4.619210 4.608379 4.789491 41 H 3.913670 3.807966 2.725464 3.871173 3.833162 42 H 5.362980 6.109018 5.433901 6.185453 6.093893 43 H 4.886548 5.066513 4.698362 5.102200 5.371724 44 H 2.733435 1.090361 2.190364 2.807749 4.226706 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023857 4.220625 2.781885 2.169544 1.092036 47 H 6.795308 4.715334 3.510895 2.171498 1.092344 48 H 5.800464 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243124 5.748522 10.258706 6.749530 27 C 4.882184 7.240851 6.554882 10.498120 7.363961 28 C 6.137853 8.534727 7.908919 11.833940 8.745474 29 C 6.585748 8.991436 8.551317 12.879550 9.539210 30 C 5.874217 8.214206 7.955362 12.693979 9.079916 31 C 4.527827 6.848387 6.598258 11.451287 7.747348 32 H 6.812730 8.022386 7.120205 8.897835 7.200408 33 H 5.697671 7.608852 7.193526 11.235580 8.050075 34 H 2.452594 4.194871 3.175120 7.071897 3.772053 35 H 2.120056 4.267352 4.329135 9.790003 5.699094 36 H 3.489689 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403666 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686531 4.593561 2.150956 41 H 4.904083 7.143392 6.283378 9.740147 6.905388 42 H 7.650930 10.059242 9.629153 13.898187 10.611102 43 H 6.517837 8.773335 8.654937 13.585788 9.854570 44 H 3.356151 5.095517 4.951151 9.787918 6.059444 45 H 2.579629 3.931015 3.509179 8.029971 4.423486 46 H 2.771812 4.805731 4.202337 8.590455 5.102801 47 H 2.697411 4.501044 4.416712 9.468521 5.611704 48 H 3.440360 5.716470 5.412470 10.249628 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005828 9.042375 8.997992 7.904708 6.702559 27 C 8.678798 9.581030 9.337509 8.131720 7.056591 28 C 10.061995 10.964323 10.698003 9.472059 8.421353 29 C 10.818284 11.820301 11.680843 10.510352 9.378141 30 C 10.293812 11.396383 11.419521 10.343130 9.121281 31 C 8.937340 10.064354 10.147689 9.121942 7.867680 32 H 7.958774 8.392537 8.116797 7.367861 6.879436 33 H 9.047082 10.005579 10.068162 9.183610 8.136068 34 H 5.091477 5.978186 5.818179 4.709138 3.526680 35 H 6.793390 8.061472 8.385693 7.534678 6.162441 36 H 2.942656 4.262009 5.272423 5.281551 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026207 8.650753 7.392223 6.418938 42 H 11.896281 12.887149 12.719679 11.529538 10.419259 43 H 11.021478 12.176222 12.282707 11.252644 9.998051 44 H 6.996739 8.149101 8.469475 7.717622 6.493457 45 H 5.341769 6.429189 6.724718 6.024401 4.851698 46 H 6.461546 7.448704 7.319071 6.159416 4.927930 47 H 6.817037 7.974632 8.117519 7.145047 5.828663 48 H 7.844089 8.946227 8.938038 7.824649 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559238 5.492072 6.269232 7.036523 7.090100 33 H 3.050293 3.544685 3.919463 3.900470 3.445956 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758508 4.040212 4.998745 5.055823 4.099582 36 H 7.296778 8.316047 9.604893 10.031243 9.209537 37 H 8.304547 9.118235 10.487066 11.128986 10.480184 38 H 10.013693 10.597164 11.981341 12.807195 12.337558 39 H 8.131742 8.174310 9.461580 10.592665 10.567072 40 H 5.898164 6.137402 7.480420 8.486091 8.320243 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993140 4.928734 4.988023 4.059300 45 H 3.461362 4.469103 5.690036 6.121689 5.431061 46 H 3.332402 3.678420 4.770593 5.476007 5.248163 47 H 4.010132 4.742979 5.666652 5.989813 5.425336 48 H 2.668729 3.205901 3.956615 4.270784 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399121 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434742 5.026432 4.940806 0.000000 35 H 2.823936 7.125605 4.717491 3.490634 0.000000 36 H 7.846059 8.836555 8.537580 5.235119 5.212420 37 H 9.101534 8.416483 9.218535 5.621948 6.806310 38 H 10.990885 9.139041 10.837210 6.998901 8.928226 39 H 9.422370 7.415736 9.463984 4.995834 8.072154 40 H 7.124666 6.526388 7.564051 2.752200 5.623872 41 H 3.367027 5.154279 4.127971 3.169632 4.522691 42 H 3.386795 7.794838 4.662459 6.930414 6.063097 43 H 2.135611 7.882607 3.961377 6.556478 4.572286 44 H 2.821872 5.161066 2.695774 3.633809 2.562410 45 H 4.113931 4.605665 3.796520 2.540018 3.070410 46 H 4.258873 7.390185 6.180691 2.647529 3.061409 47 H 4.432540 8.586682 6.758138 3.888602 2.512407 48 H 3.076590 7.833212 5.640908 3.742591 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291903 4.957375 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789846 10.064652 7.332328 5.455051 42 H 11.095167 12.212055 13.878552 11.571078 9.507501 43 H 9.719626 11.124161 13.085637 11.528972 9.238523 44 H 5.985586 7.000102 8.945263 8.242350 6.075991 45 H 4.836512 5.447472 7.241166 6.598955 4.561477 46 H 5.816591 6.899039 8.475633 6.380661 4.040594 47 H 5.393016 7.007441 8.908438 7.556047 5.157851 48 H 6.714292 8.125817 9.936718 8.085659 5.700147 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984981 4.539080 0.000000 45 H 4.538463 7.176858 6.087656 1.771928 0.000000 46 H 3.518057 6.435860 6.082574 4.762062 4.411481 47 H 4.911876 6.909239 6.005731 4.906640 4.853126 48 H 3.563949 5.171995 4.573548 4.424021 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723281981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298717701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000003 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 6.44D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3671 3571. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3671 3571. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 0.000001923 0.000001169 2 9 0.000000396 0.000001884 0.000001284 3 9 -0.000001691 -0.000000604 -0.000000677 4 8 -0.000000538 -0.000000373 -0.000000211 5 7 0.000001365 -0.000000417 0.000000181 6 7 0.000001980 -0.000001381 -0.000000437 7 7 0.000001931 -0.000001256 -0.000000085 8 7 -0.000000167 0.000000466 0.000000137 9 7 -0.000000306 -0.000002956 -0.000002078 10 6 0.000002057 -0.000001719 -0.000000858 11 6 0.000002125 -0.000000445 -0.000000159 12 6 0.000000922 0.000000204 0.000000475 13 6 -0.000000039 0.000000383 0.000000237 14 6 -0.000000581 0.000001206 0.000000813 15 6 -0.000001660 0.000001388 0.000000500 16 6 -0.000000541 0.000001273 0.000000534 17 6 0.000000204 0.000001200 0.000000743 18 6 -0.000000132 0.000000405 0.000000520 19 6 0.000000515 -0.000002891 -0.000001119 20 6 0.000000048 -0.000000322 -0.000000198 21 6 0.000000475 -0.000000433 -0.000000143 22 6 0.000000197 -0.000001023 -0.000000561 23 6 -0.000000276 -0.000001600 -0.000001354 24 6 -0.000000525 -0.000001632 -0.000001400 25 6 -0.000000636 -0.000000904 -0.000000734 26 6 -0.000000410 0.000000555 0.000000331 27 6 -0.000000818 -0.000000111 -0.000000262 28 6 -0.000001027 0.000000061 -0.000000279 29 6 -0.000000841 0.000000677 0.000000286 30 6 -0.000000286 0.000001353 0.000000789 31 6 -0.000000095 0.000001370 0.000000745 32 1 0.000002275 -0.000002423 -0.000001046 33 1 0.000001663 -0.000000025 0.000000373 34 1 -0.000000355 -0.000000327 -0.000000428 35 1 -0.000000269 0.000001833 0.000001073 36 1 0.000000455 0.000001484 0.000000996 37 1 0.000000928 0.000000120 0.000000287 38 1 0.000000903 -0.000001174 -0.000000456 39 1 -0.000000958 -0.000002215 -0.000001610 40 1 -0.000000965 -0.000000899 -0.000000812 41 1 -0.000001103 -0.000000633 -0.000000633 42 1 -0.000001033 0.000000763 0.000000281 43 1 -0.000000070 0.000001897 0.000001171 44 1 0.000001379 0.000000952 0.000000825 45 1 0.000001298 0.000000200 0.000000458 46 1 -0.000002065 0.000000769 0.000000044 47 1 -0.000002048 0.000001912 0.000000769 48 1 -0.000001934 0.000001487 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000574 RMS 0.000000141 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 1.01D-10 DEPred=-8.31D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00189 0.00367 0.00392 0.00497 0.00735 Eigenvalues --- 0.00869 0.01018 0.01275 0.01487 0.01706 Eigenvalues --- 0.01835 0.01937 0.01984 0.02029 0.02090 Eigenvalues --- 0.02146 0.02159 0.02171 0.02174 0.02188 Eigenvalues --- 0.02209 0.02235 0.02239 0.02249 0.02253 Eigenvalues --- 0.02272 0.02282 0.02373 0.02490 0.02592 Eigenvalues --- 0.02897 0.03047 0.03732 0.03908 0.04173 Eigenvalues --- 0.04352 0.05239 0.05392 0.05510 0.05630 Eigenvalues --- 0.05892 0.06572 0.06688 0.06975 0.07699 Eigenvalues --- 0.08605 0.08758 0.09257 0.09849 0.13258 Eigenvalues --- 0.13360 0.14239 0.14860 0.15534 0.15716 Eigenvalues --- 0.15904 0.15981 0.15995 0.16001 0.16006 Eigenvalues --- 0.16025 0.16048 0.16139 0.16969 0.17384 Eigenvalues --- 0.19027 0.19608 0.20170 0.21935 0.22302 Eigenvalues --- 0.22786 0.22951 0.23510 0.23766 0.24089 Eigenvalues --- 0.24237 0.24539 0.24853 0.24951 0.25125 Eigenvalues --- 0.25451 0.25628 0.26117 0.26253 0.27986 Eigenvalues --- 0.28768 0.29697 0.29936 0.30746 0.32160 Eigenvalues --- 0.32789 0.33584 0.34349 0.34587 0.34595 Eigenvalues --- 0.34673 0.34778 0.35156 0.35337 0.35413 Eigenvalues --- 0.35507 0.35548 0.35573 0.35618 0.35824 Eigenvalues --- 0.35931 0.36051 0.36366 0.36524 0.37593 Eigenvalues --- 0.37722 0.40523 0.41381 0.42366 0.42707 Eigenvalues --- 0.43487 0.44607 0.45477 0.45948 0.46050 Eigenvalues --- 0.46764 0.47026 0.47075 0.47817 0.48175 Eigenvalues --- 0.49054 0.49423 0.50193 0.51248 0.52215 Eigenvalues --- 0.53414 0.53715 0.55903 0.59130 0.60791 Eigenvalues --- 0.66288 0.75762 1.26844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.70871049D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19043 0.25070 0.13527 0.17298 0.25062 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.934348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927858 6.677463 2 9 0 -2.006629 10.812450 2.835599 3 9 0 2.412511 9.468882 0.000285 4 8 0 1.072995 8.393395 4.471689 5 7 0 1.117133 11.170063 5.084221 6 7 0 2.152192 10.906953 5.913871 7 7 0 2.698813 12.551864 4.461737 8 7 0 -0.511449 7.358170 6.486305 9 7 0 3.789847 4.281539 11.978327 10 6 0 3.071486 11.760118 5.502087 11 6 0 1.463170 12.146050 4.227223 12 6 0 -0.104857 10.396225 5.145464 13 6 0 -0.064425 9.169051 4.193660 14 6 0 -1.365216 8.319591 4.372333 15 6 0 -1.373915 7.104410 3.433678 16 6 0 -1.499464 7.859424 5.800520 17 6 0 -2.209282 7.235698 8.040676 18 6 0 -0.890993 7.007047 7.765404 19 6 0 2.997830 4.743907 11.268244 20 6 0 0.109624 6.428802 8.681405 21 6 0 -0.108403 6.398274 10.064248 22 6 0 0.832825 5.843361 10.916335 23 6 0 2.017458 5.315867 10.389508 24 6 0 2.251178 5.348586 9.010401 25 6 0 1.300481 5.902329 8.167273 26 6 0 0.062709 9.652300 2.751562 27 6 0 1.188252 9.325195 1.997439 28 6 0 1.313656 9.799299 0.701845 29 6 0 0.353469 10.599915 0.105923 30 6 0 -0.775090 10.932392 0.846875 31 6 0 -0.898894 10.457696 2.141349 32 1 0 4.042809 11.817567 5.972674 33 1 0 0.793140 12.525555 3.469289 34 1 0 0.904155 7.946046 5.320589 35 1 0 -2.219745 8.957263 4.136013 36 1 0 -2.757807 7.022108 8.945898 37 1 0 -1.011539 6.825413 10.485920 38 1 0 0.658254 5.825205 11.985891 39 1 0 3.169828 4.940014 8.605226 40 1 0 1.475243 5.923952 7.098109 41 1 0 1.961448 8.705070 2.430506 42 1 0 0.486039 10.953349 -0.909334 43 1 0 -1.558321 11.555700 0.432438 44 1 0 -0.946322 11.045116 4.900996 45 1 0 -0.210022 10.061579 6.177806 46 1 0 -0.494863 6.482316 3.614818 47 1 0 -2.270628 6.503213 3.600061 48 1 0 -1.365141 7.426831 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244138 4.790035 0.000000 5 N 5.471994 3.865498 5.515290 2.843770 0.000000 6 N 5.994172 5.174986 6.091495 3.092334 1.352365 7 N 7.660712 5.273620 5.430589 4.465002 2.190564 8 N 2.553176 5.243593 7.421125 2.764205 4.375916 9 N 9.348824 12.642840 13.125512 8.979880 10.105635 10 C 7.269426 5.813388 5.996151 4.048519 2.083812 11 C 6.607073 3.969207 5.092688 3.780796 1.344150 12 C 4.096422 3.020837 5.802583 2.419222 1.447700 13 C 4.035570 2.883964 4.879499 1.404517 2.488619 14 C 2.848939 2.997883 5.891255 2.441351 3.846300 15 C 3.717705 3.808883 5.631691 2.954035 5.045706 16 C 1.733227 4.215250 7.178902 2.944226 4.280186 17 C 1.717993 6.318786 9.539181 4.985105 5.940109 18 C 2.539594 6.326826 8.790384 4.077717 5.343409 19 C 8.191563 11.531753 12.232534 7.950906 9.114529 20 C 3.986055 7.607125 9.481942 4.744409 6.036089 21 C 4.704284 8.679953 10.819750 6.054166 7.005182 22 C 6.078599 9.902153 11.610339 6.934971 7.903679 23 C 6.760585 10.171885 11.195515 6.736747 7.951620 24 C 6.292507 9.279596 9.908837 5.590964 7.112702 25 C 4.975485 7.966995 8.980902 4.462566 6.106377 26 C 5.265279 2.373851 3.622808 2.358889 2.976023 27 C 6.429404 3.622389 2.346930 2.646403 3.596778 28 C 7.599787 4.074760 1.344933 4.030658 4.595958 29 C 7.843675 3.614742 2.351606 4.944327 5.068698 30 C 6.923993 2.342241 3.608237 4.795957 4.646729 31 C 5.600115 1.354588 4.065380 3.685129 3.637626 32 H 8.070181 6.888193 6.621452 4.774694 3.125411 33 H 6.765008 3.342903 4.898938 4.261205 2.133152 34 H 4.126561 4.781643 5.735835 0.974299 3.239678 35 H 2.848933 2.275569 6.230874 3.357494 4.114649 36 H 2.453864 7.229572 10.618045 6.047646 6.865365 37 H 4.432329 8.684128 11.342866 6.555519 7.251592 38 H 6.777279 10.756489 12.649448 7.951782 8.741345 39 H 7.114967 9.724701 9.753420 5.780024 7.444766 40 H 4.914968 7.361374 7.988999 3.627400 5.630778 41 H 6.571629 4.511184 2.587053 2.247870 3.719040 42 H 8.877845 4.500863 2.596602 5.987762 6.030584 43 H 7.363396 2.555109 4.506559 5.765375 5.380135 44 H 4.130573 2.333292 6.146807 3.360591 2.075338 45 H 3.542154 3.868068 6.737265 2.709208 2.045973 46 H 4.208277 4.652169 5.516997 2.616225 5.170362 47 H 3.467232 4.384475 6.609492 3.938571 5.954758 48 H 4.613246 3.474534 4.914458 3.348392 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473983 6.432659 0.000000 9 N 9.129932 11.228880 7.624245 0.000000 10 C 1.320060 1.359438 5.760491 9.919016 0.000000 11 C 2.203382 1.321551 5.650341 11.284661 2.088278 12 C 2.438352 3.602058 3.345587 9.962235 3.475131 13 C 3.300427 4.376159 2.955561 9.967157 4.273119 14 C 4.630652 5.868258 2.474293 10.036518 5.726944 15 C 5.748402 6.878864 3.182259 10.375165 6.761326 16 C 4.757613 6.437147 1.302970 8.885009 6.016483 17 C 6.084725 8.072163 2.305148 7.760264 7.402792 18 C 5.281896 7.385521 1.379651 6.862024 6.589046 19 C 8.207774 10.362535 6.482002 1.159868 9.081916 20 C 5.646696 7.874096 2.463315 5.387436 6.877763 21 C 6.531778 8.782668 3.726329 4.831213 7.724920 22 C 7.239154 9.494617 4.871025 3.508717 8.326686 23 C 7.163081 9.378825 5.079505 2.595292 8.156361 24 C 6.363469 8.530998 4.247540 3.509227 7.354516 25 C 5.554233 7.739679 2.868487 4.831981 6.674831 26 C 3.992529 4.275654 4.420519 11.307953 4.589229 27 C 4.332387 4.331968 5.187300 11.481501 4.664544 28 C 5.394001 4.861282 6.538355 12.795946 5.475134 29 C 6.087851 5.318257 7.208763 13.881086 6.152420 30 C 5.851843 5.268579 6.681896 13.747062 6.095267 31 C 4.872666 4.765841 5.351244 12.525787 5.362348 32 H 2.099311 2.151382 6.394631 9.639688 1.080842 33 H 3.231544 2.148776 6.124231 12.220793 3.147860 34 H 3.267499 5.017168 1.925727 8.129041 4.390604 35 H 5.106457 6.100776 3.316511 10.930667 6.141603 36 H 6.956530 8.969983 3.347934 7.718687 8.263730 37 H 6.897232 9.102183 4.065814 5.634881 8.115479 38 H 8.057632 10.296829 5.827832 3.491395 9.115185 39 H 6.624451 8.679321 4.887648 3.492251 7.493528 40 H 5.166331 7.237181 2.525515 5.645480 6.257484 41 H 4.125349 4.412191 4.937495 10.680428 4.472148 42 H 7.023841 6.024950 8.283464 14.883548 6.960009 43 H 6.650931 5.945653 7.440732 14.656871 6.868642 44 H 3.262789 3.968658 4.036817 10.875012 4.124963 45 H 2.522771 4.196157 2.737599 9.113389 3.756318 46 H 5.645348 6.910590 3.002138 9.651448 6.643480 47 H 6.656424 7.875532 3.486555 10.576414 7.732460 48 H 6.074519 6.861001 4.184773 11.331402 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839255 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968061 2.521202 1.506484 2.487518 17 C 7.220864 4.774913 4.810177 3.917144 4.683962 18 C 6.668595 4.355299 4.256153 3.668869 4.359649 19 C 10.330676 8.891783 8.888703 8.909280 9.277098 20 C 7.372839 5.318772 5.261095 4.931363 5.495086 21 C 8.341321 6.338617 6.491760 6.137503 6.787091 22 C 9.212244 7.410181 7.553783 7.333967 7.902537 23 C 9.215877 7.603569 7.587476 7.528030 7.942535 24 C 8.348968 6.779919 6.569548 6.589147 6.879248 25 C 7.384749 5.594766 5.322033 5.229787 5.568151 26 C 3.218331 2.512422 1.526217 2.538105 3.003484 27 C 3.606208 3.567813 2.533173 3.629264 3.682305 28 C 4.237674 4.702578 3.806454 4.778950 4.684909 29 C 4.539502 5.064437 4.351046 5.133810 5.126048 30 C 4.231964 4.383440 3.849076 4.427620 4.658711 31 C 3.575018 3.107889 2.562991 3.125097 3.624954 32 H 3.131939 4.461796 5.200856 6.636540 7.615855 33 H 1.080476 2.854822 3.539244 4.812912 5.838340 34 H 4.375840 2.655588 1.924541 2.487724 3.075449 35 H 4.872426 2.749974 2.166468 1.092105 2.154476 36 H 8.144772 5.732897 5.869194 4.953814 5.683880 37 H 8.579315 6.487931 6.781018 6.303460 7.067055 38 H 10.039815 8.262445 8.510137 8.263332 8.882928 39 H 8.602706 7.243187 6.914265 7.064386 7.216309 40 H 6.852491 5.129402 4.619206 4.608378 4.789492 41 H 3.913670 3.807967 2.725464 3.871172 3.833160 42 H 5.362978 6.109020 5.433901 6.185453 6.093893 43 H 4.886543 5.066512 4.698362 5.102201 5.371725 44 H 2.733436 1.090361 2.190362 2.807747 4.226704 45 H 3.308982 1.090311 2.180513 2.762015 4.198778 46 H 6.023853 4.220624 2.781884 2.169544 1.092037 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538498 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866643 6.243127 5.748524 10.258709 6.749532 27 C 4.882184 7.240853 6.554883 10.498123 7.363962 28 C 6.137853 8.534728 7.908920 11.833943 8.745474 29 C 6.585749 8.991438 8.551318 12.879553 9.539211 30 C 5.874218 8.214209 7.955364 12.693982 9.079917 31 C 4.527828 6.848390 6.598260 11.451290 7.747350 32 H 6.812733 8.022394 7.120210 8.897849 7.200414 33 H 5.697671 7.608857 7.193528 11.235586 8.050078 34 H 2.452595 4.194873 3.175122 7.071900 3.772054 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489689 1.079781 2.208798 6.611418 2.940090 37 H 4.822886 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179937 5.875687 4.633378 2.675762 3.403989 40 H 3.778713 4.023037 2.686531 4.593561 2.150957 41 H 4.904082 7.143392 6.283378 9.740149 6.905389 42 H 7.650930 10.059243 9.629154 13.898189 10.611103 43 H 6.517838 8.773338 8.654939 13.585791 9.854571 44 H 3.356150 5.095521 4.951152 9.787922 6.059445 45 H 2.579630 3.931022 3.509182 8.029976 4.423489 46 H 2.771812 4.805730 4.202336 8.590454 5.102801 47 H 2.697410 4.501040 4.416710 9.468518 5.611702 48 H 3.440360 5.716468 5.412470 10.249628 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386117 0.000000 26 C 8.005831 9.042378 8.997994 7.904708 6.702558 27 C 8.678801 9.581033 9.337511 8.131719 7.056589 28 C 10.061998 10.964326 10.698005 9.472058 8.421351 29 C 10.818288 11.820305 11.680845 10.510351 9.378140 30 C 10.293816 11.396387 11.419523 10.343130 9.121280 31 C 8.937344 10.064359 10.147691 9.121942 7.867679 32 H 7.958787 8.392552 8.116808 7.367866 6.879439 33 H 9.047090 10.005588 10.068167 9.183609 8.136066 34 H 5.091480 5.978189 5.818180 4.709138 3.526679 35 H 6.793391 8.061473 8.385694 7.534677 6.162440 36 H 2.942655 4.262007 5.272422 5.281550 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238908 9.026210 8.650754 7.392222 6.418935 42 H 11.896284 12.887152 12.719681 11.529537 10.419257 43 H 11.021482 12.176226 12.282709 11.252643 9.998051 44 H 6.996744 8.149106 8.469478 7.717621 6.493454 45 H 5.341776 6.429196 6.724722 6.024401 4.851697 46 H 6.461545 7.448703 7.319070 6.159416 4.927930 47 H 6.817033 7.974628 8.117516 7.145045 5.828662 48 H 7.844088 8.946226 8.938038 7.824649 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559239 5.492076 6.269236 7.036524 7.090099 33 H 3.050288 3.544680 3.919458 3.900465 3.445950 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758510 4.040212 4.998745 5.055824 4.099584 36 H 7.296781 8.316049 9.604895 10.031246 9.209541 37 H 8.304552 9.118240 10.487071 11.128992 10.480189 38 H 10.013698 10.597169 11.981346 12.807200 12.337564 39 H 8.131741 8.174307 9.461578 10.592664 10.567071 40 H 5.898160 6.137397 7.480415 8.486087 8.320239 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752843 3.993141 4.928735 4.988024 4.059301 45 H 3.461363 4.469105 5.690038 6.121690 5.431062 46 H 3.332400 3.678417 4.770589 5.476005 5.248162 47 H 4.010132 4.742977 5.666651 5.989813 5.425338 48 H 2.668729 3.205900 3.956614 4.270784 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399119 0.000000 33 H 2.983696 4.162755 0.000000 34 H 4.434742 5.026434 4.940803 0.000000 35 H 2.823938 7.125605 4.717489 3.490635 0.000000 36 H 7.846063 8.836564 8.537587 5.235121 5.212421 37 H 9.101540 8.416498 9.218547 5.621952 6.806311 38 H 10.990891 9.139059 10.837222 6.998905 8.928228 39 H 9.422368 7.415738 9.463981 4.995833 8.072153 40 H 7.124663 6.526385 7.564044 2.752196 5.623871 41 H 3.367027 5.154285 4.127968 3.169632 4.522691 42 H 3.386795 7.794839 4.662454 6.930414 6.063098 43 H 2.135610 7.882604 3.961370 6.556478 4.572288 44 H 2.821872 5.161066 2.695777 3.633808 2.562409 45 H 4.113932 4.605665 3.796521 2.540018 3.070410 46 H 4.258873 7.390187 6.180685 2.647530 3.061409 47 H 4.432542 8.586684 6.758134 3.888603 2.512408 48 H 3.076591 7.833215 5.640904 3.742593 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472076 0.000000 41 H 8.219128 8.789850 10.064656 7.332326 5.455046 42 H 11.095170 12.212061 13.878557 11.571075 9.507497 43 H 9.719630 11.124167 13.085642 11.528970 9.238520 44 H 5.985591 7.000109 8.945271 8.242347 6.075986 45 H 4.836520 5.447481 7.241175 6.598954 4.561472 46 H 5.816589 6.899037 8.475632 6.380661 4.040594 47 H 5.393011 7.007437 8.908433 7.556046 5.157851 48 H 6.714289 8.125816 9.936717 8.085659 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475965 5.984983 4.539080 0.000000 45 H 4.538464 7.176859 6.087656 1.771927 0.000000 46 H 3.518053 6.435857 6.082574 4.762060 4.411481 47 H 4.911874 6.909239 6.005734 4.906639 4.853126 48 H 3.563948 5.171995 4.573549 4.424020 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319001 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719511438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294947155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2581 464. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3665 3575. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001995 0.000001278 2 9 0.000000362 0.000001785 0.000001290 3 9 -0.000001672 -0.000000512 -0.000000630 4 8 -0.000000697 -0.000000191 -0.000000215 5 7 0.000001318 -0.000000179 0.000000342 6 7 0.000001461 -0.000001225 -0.000000961 7 7 0.000002184 -0.000001076 -0.000000020 8 7 -0.000000080 0.000000191 0.000000247 9 7 -0.000000093 -0.000003079 -0.000001980 10 6 0.000002476 -0.000001838 -0.000000577 11 6 0.000001893 -0.000000968 -0.000000161 12 6 0.000001114 0.000000431 0.000000456 13 6 0.000000087 0.000000317 0.000000106 14 6 -0.000000617 0.000001074 0.000000667 15 6 -0.000001425 0.000001264 0.000000465 16 6 -0.000000474 0.000001269 0.000000653 17 6 0.000000369 0.000001240 0.000000718 18 6 -0.000000046 0.000000509 0.000000223 19 6 -0.000000108 -0.000002465 -0.000001624 20 6 0.000000040 -0.000000386 -0.000000208 21 6 0.000000616 -0.000000398 -0.000000117 22 6 0.000000585 -0.000001090 -0.000000674 23 6 -0.000000100 -0.000001718 -0.000001178 24 6 -0.000000512 -0.000001758 -0.000001032 25 6 -0.000000808 -0.000000970 -0.000000629 26 6 -0.000000631 0.000000529 0.000000349 27 6 -0.000000960 -0.000000050 -0.000000096 28 6 -0.000000942 0.000000024 -0.000000408 29 6 -0.000000805 0.000000690 0.000000433 30 6 -0.000000409 0.000001333 0.000000804 31 6 0.000000122 0.000001201 0.000000873 32 1 0.000002327 -0.000002401 -0.000001015 33 1 0.000001622 -0.000000065 0.000000354 34 1 -0.000000367 -0.000000411 -0.000000310 35 1 -0.000000290 0.000001923 0.000001011 36 1 0.000000357 0.000001553 0.000000977 37 1 0.000000885 0.000000207 0.000000307 38 1 0.000000891 -0.000001097 -0.000000519 39 1 -0.000001068 -0.000002228 -0.000001628 40 1 -0.000000986 -0.000000938 -0.000000845 41 1 -0.000001080 -0.000000633 -0.000000685 42 1 -0.000001015 0.000000790 0.000000226 43 1 -0.000000043 0.000001885 0.000001116 44 1 0.000001358 0.000001050 0.000000816 45 1 0.000001289 0.000000109 0.000000433 46 1 -0.000002203 0.000000840 0.000000039 47 1 -0.000002102 0.000001902 0.000000810 48 1 -0.000001954 0.000001567 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000325 RMS 0.000000087 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.82D-11 DEPred=-5.93D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00290 0.00455 0.00568 0.00645 Eigenvalues --- 0.00922 0.01036 0.01304 0.01407 0.01767 Eigenvalues --- 0.01838 0.01894 0.01949 0.02037 0.02098 Eigenvalues --- 0.02151 0.02152 0.02170 0.02185 0.02197 Eigenvalues --- 0.02211 0.02240 0.02243 0.02256 0.02260 Eigenvalues --- 0.02275 0.02318 0.02353 0.02513 0.02612 Eigenvalues --- 0.02985 0.03179 0.03755 0.04255 0.04435 Eigenvalues --- 0.04821 0.05188 0.05411 0.05545 0.05627 Eigenvalues --- 0.05949 0.06450 0.06736 0.07217 0.07661 Eigenvalues --- 0.08169 0.08514 0.08819 0.10123 0.12385 Eigenvalues --- 0.12726 0.14119 0.14657 0.15524 0.15672 Eigenvalues --- 0.15893 0.15986 0.16000 0.16005 0.16008 Eigenvalues --- 0.16041 0.16051 0.16092 0.16352 0.18003 Eigenvalues --- 0.18657 0.19345 0.20091 0.21888 0.22165 Eigenvalues --- 0.22388 0.23035 0.23493 0.23577 0.24144 Eigenvalues --- 0.24389 0.24648 0.24767 0.24986 0.25113 Eigenvalues --- 0.25500 0.25940 0.26042 0.26528 0.27507 Eigenvalues --- 0.28349 0.29571 0.30065 0.30748 0.31834 Eigenvalues --- 0.32867 0.33664 0.34196 0.34512 0.34648 Eigenvalues --- 0.34669 0.34769 0.35087 0.35388 0.35489 Eigenvalues --- 0.35502 0.35557 0.35569 0.35636 0.35825 Eigenvalues --- 0.35955 0.36002 0.36209 0.36707 0.38544 Eigenvalues --- 0.39128 0.40115 0.41276 0.41848 0.42518 Eigenvalues --- 0.43133 0.44273 0.45061 0.45869 0.46107 Eigenvalues --- 0.46911 0.47080 0.47361 0.47842 0.48185 Eigenvalues --- 0.48980 0.49821 0.50441 0.51576 0.52626 Eigenvalues --- 0.53351 0.54441 0.56256 0.59092 0.61676 Eigenvalues --- 0.66079 0.71436 1.27344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.54538306D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20085 0.17705 0.22091 0.16334 0.23785 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.955603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927867 6.677465 2 9 0 -2.006629 10.812448 2.835599 3 9 0 2.412514 9.468883 0.000287 4 8 0 1.072996 8.393395 4.471690 5 7 0 1.117131 11.170064 5.084221 6 7 0 2.152192 10.906953 5.913868 7 7 0 2.698808 12.551870 4.461741 8 7 0 -0.511449 7.358166 6.486303 9 7 0 3.789849 4.281540 11.978326 10 6 0 3.071485 11.760120 5.502086 11 6 0 1.463166 12.146053 4.227225 12 6 0 -0.104858 10.396225 5.145464 13 6 0 -0.064424 9.169050 4.193660 14 6 0 -1.365215 8.319591 4.372332 15 6 0 -1.373915 7.104409 3.433678 16 6 0 -1.499464 7.859424 5.800519 17 6 0 -2.209280 7.235704 8.040677 18 6 0 -0.890992 7.007046 7.765404 19 6 0 2.997831 4.743907 11.268243 20 6 0 0.109624 6.428799 8.681404 21 6 0 -0.108402 6.398274 10.064247 22 6 0 0.832826 5.843362 10.916334 23 6 0 2.017458 5.315865 10.389506 24 6 0 2.251176 5.348581 9.010400 25 6 0 1.300479 5.902323 8.167272 26 6 0 0.062710 9.652299 2.751563 27 6 0 1.188254 9.325194 1.997441 28 6 0 1.313658 9.799298 0.701847 29 6 0 0.353471 10.599914 0.105924 30 6 0 -0.775089 10.932390 0.846876 31 6 0 -0.898893 10.457695 2.141350 32 1 0 4.042807 11.817571 5.972673 33 1 0 0.793134 12.525559 3.469293 34 1 0 0.904155 7.946044 5.320589 35 1 0 -2.219744 8.957263 4.136011 36 1 0 -2.757805 7.022119 8.945900 37 1 0 -1.011537 6.825416 10.485919 38 1 0 0.658257 5.825208 11.985890 39 1 0 3.169825 4.940007 8.605225 40 1 0 1.475240 5.923945 7.098108 41 1 0 1.961449 8.705069 2.430507 42 1 0 0.486041 10.953347 -0.909334 43 1 0 -1.558320 11.555697 0.432437 44 1 0 -0.946323 11.045116 4.900996 45 1 0 -0.210023 10.061578 6.177806 46 1 0 -0.494865 6.482314 3.614819 47 1 0 -2.270629 6.503214 3.600061 48 1 0 -1.365140 7.426830 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244137 4.790034 0.000000 5 N 5.471986 3.865497 5.515290 2.843771 0.000000 6 N 5.994165 5.174984 6.091490 3.092331 1.352365 7 N 7.660705 5.273620 5.430593 4.465006 2.190564 8 N 2.553176 5.243593 7.421124 2.764205 4.375919 9 N 9.348825 12.642839 13.125509 8.979879 10.105635 10 C 7.269419 5.813387 5.996149 4.048520 2.083813 11 C 6.607065 3.969206 5.092691 3.780799 1.344149 12 C 4.096415 3.020836 5.802582 2.419222 1.447699 13 C 4.035567 2.883963 4.879498 1.404517 2.488620 14 C 2.848938 2.997882 5.891255 2.441350 3.846301 15 C 3.717708 3.808882 5.631692 2.954036 5.045707 16 C 1.733226 4.215248 7.178901 2.944224 4.280185 17 C 1.717993 6.318782 9.539179 4.985103 5.940103 18 C 2.539595 6.326824 8.790382 4.077715 5.343408 19 C 8.191564 11.531752 12.232531 7.950904 9.114530 20 C 3.986055 7.607124 9.481941 4.744408 6.036090 21 C 4.704283 8.679951 10.819748 6.054164 7.005181 22 C 6.078599 9.902152 11.610336 6.934968 7.903678 23 C 6.760585 10.171884 11.195513 6.736746 7.951622 24 C 6.292507 9.279596 9.908837 5.590964 7.112707 25 C 4.975486 7.966995 8.980902 4.462567 6.106382 26 C 5.265276 2.373851 3.622808 2.358888 2.976023 27 C 6.429402 3.622389 2.346930 2.646402 3.596779 28 C 7.599784 4.074760 1.344933 4.030658 4.595958 29 C 7.843672 3.614742 2.351606 4.944326 5.068697 30 C 6.923989 2.342241 3.608237 4.795956 4.646729 31 C 5.600111 1.354588 4.065380 3.685128 3.637625 32 H 8.070175 6.888192 6.621449 4.774695 3.125411 33 H 6.764998 3.342901 4.898945 4.261209 2.133151 34 H 4.126559 4.781643 5.735835 0.974299 3.239681 35 H 2.848932 2.275566 6.230873 3.357493 4.114647 36 H 2.453863 7.229567 10.618043 6.047643 6.865358 37 H 4.432328 8.684126 11.342862 6.555516 7.251588 38 H 6.777278 10.756486 12.649445 7.951779 8.741343 39 H 7.114967 9.724702 9.753419 5.780025 7.444772 40 H 4.914969 7.361375 7.989000 3.627403 5.630785 41 H 6.571627 4.511184 2.587052 2.247870 3.719042 42 H 8.877842 4.500863 2.596602 5.987762 6.030584 43 H 7.363392 2.555109 4.506558 5.765374 5.380134 44 H 4.130565 2.333291 6.146807 3.360592 2.075337 45 H 3.542145 3.868067 6.737263 2.709206 2.045973 46 H 4.208279 4.652169 5.516999 2.616228 5.170365 47 H 3.467237 4.384472 6.609493 3.938573 5.954758 48 H 4.613249 3.474532 4.914458 3.348393 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473986 6.432664 0.000000 9 N 9.129933 11.228881 7.624245 0.000000 10 C 1.320060 1.359439 5.760494 9.919017 0.000000 11 C 2.203382 1.321551 5.650345 11.284662 2.088278 12 C 2.438352 3.602058 3.345589 9.962235 3.475132 13 C 3.300425 4.376162 2.955561 9.967156 4.273119 14 C 4.630651 5.868260 2.474293 10.036517 5.726945 15 C 5.748401 6.878868 3.182257 10.375165 6.761327 16 C 4.757611 6.437147 1.302971 8.885009 6.016482 17 C 6.084720 8.072158 2.305148 7.760264 7.402787 18 C 5.281896 7.385521 1.379651 6.862024 6.589047 19 C 8.207776 10.362537 6.482002 1.159868 9.081919 20 C 5.646699 7.874099 2.463316 5.387437 6.877766 21 C 6.531778 8.782667 3.726329 4.831213 7.724920 22 C 7.239154 9.494617 4.871025 3.508717 8.326686 23 C 7.163083 9.378828 5.079504 2.595292 8.156364 24 C 6.363474 8.531005 4.247540 3.509227 7.354523 25 C 5.554238 7.739687 2.868487 4.831981 6.674838 26 C 3.992526 4.275656 4.420518 11.307952 4.589228 27 C 4.332382 4.331972 5.187299 11.481499 4.664543 28 C 5.393997 4.861286 6.538354 12.795943 5.475133 29 C 6.087847 5.318259 7.208762 13.881083 6.152418 30 C 5.851840 5.268580 6.681895 13.747060 6.095265 31 C 4.872663 4.765841 5.351244 12.525785 5.362347 32 H 2.099312 2.151382 6.394635 9.639690 1.080842 33 H 3.231543 2.148776 6.124233 12.220793 3.147861 34 H 3.267501 5.017174 1.925726 8.129039 4.390608 35 H 5.106455 6.100775 3.316512 10.930667 6.141601 36 H 6.956524 8.969975 3.347934 7.718689 8.263724 37 H 6.897230 9.102179 4.065814 5.634881 8.115477 38 H 8.057631 10.296827 5.827832 3.491395 9.115183 39 H 6.624457 8.679330 4.887648 3.492251 7.493536 40 H 5.166339 7.237191 2.525515 5.645480 6.257493 41 H 4.125345 4.412197 4.937494 10.680426 4.472148 42 H 7.023837 6.024953 8.283463 14.883546 6.960007 43 H 6.650928 5.945653 7.440732 14.656869 6.868640 44 H 3.262789 3.968656 4.036820 10.875012 4.124963 45 H 2.522772 4.196157 2.737602 9.113388 3.756319 46 H 5.645349 6.910596 3.002135 9.651447 6.643483 47 H 6.656423 7.875535 3.486553 10.576415 7.732461 48 H 6.074517 6.861003 4.184771 11.331402 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839257 3.921322 2.560290 1.535517 0.000000 16 C 5.443125 2.968060 2.521201 1.506484 2.487518 17 C 7.220859 4.774908 4.810174 3.917143 4.683963 18 C 6.668595 4.355298 4.256152 3.668868 4.359649 19 C 10.330678 8.891783 8.888702 8.909280 9.277097 20 C 7.372841 5.318773 5.261094 4.931363 5.495085 21 C 8.341320 6.338616 6.491758 6.137502 6.787090 22 C 9.212243 7.410180 7.553781 7.333966 7.902537 23 C 9.215879 7.603569 7.587476 7.528030 7.942534 24 C 8.348973 6.779921 6.569549 6.589147 6.879247 25 C 7.384754 5.594769 5.322035 5.229787 5.568150 26 C 3.218333 2.512422 1.526216 2.538104 3.003484 27 C 3.606211 3.567813 2.533173 3.629263 3.682306 28 C 4.237677 4.702578 3.806453 4.778949 4.684910 29 C 4.539503 5.064436 4.351045 5.133809 5.126048 30 C 4.231965 4.383440 3.849075 4.427619 4.658710 31 C 3.575017 3.107889 2.562991 3.125097 3.624953 32 H 3.131939 4.461796 5.200856 6.636540 7.615857 33 H 1.080476 2.854821 3.539246 4.812912 5.838342 34 H 4.375845 2.655591 1.924541 2.487723 3.075448 35 H 4.872425 2.749972 2.166467 1.092105 2.154476 36 H 8.144764 5.732891 5.869190 4.953813 5.683882 37 H 8.579312 6.487928 6.781015 6.303459 7.067055 38 H 10.039813 8.262443 8.510134 8.263331 8.882927 39 H 8.602713 7.243191 6.914266 7.064387 7.216308 40 H 6.852499 5.129407 4.619209 4.608379 4.789490 41 H 3.913675 3.807968 2.725464 3.871172 3.833161 42 H 5.362980 6.109019 5.433901 6.185452 6.093892 43 H 4.886544 5.066512 4.698362 5.102200 5.371724 44 H 2.733435 1.090362 2.190363 2.807748 4.226705 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023858 4.220626 2.781886 2.169544 1.092036 47 H 6.795307 4.715334 3.510895 2.171498 1.092344 48 H 5.800463 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243124 5.748522 10.258708 6.749531 27 C 4.882183 7.240850 6.554881 10.498121 7.363960 28 C 6.137852 8.534725 7.908918 11.833941 8.745473 29 C 6.585747 8.991435 8.551317 12.879551 9.539210 30 C 5.874217 8.214206 7.955362 12.693981 9.079916 31 C 4.527827 6.848387 6.598259 11.451289 7.747349 32 H 6.812733 8.022390 7.120211 8.897851 7.200418 33 H 5.697669 7.608851 7.193527 11.235587 8.050079 34 H 2.452594 4.194870 3.175120 7.071898 3.772054 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822885 2.753567 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778713 4.023038 2.686531 4.593561 2.150956 41 H 4.904081 7.143390 6.283377 9.740147 6.905387 42 H 7.650929 10.059241 9.629153 13.898187 10.611102 43 H 6.517837 8.773335 8.654938 13.585790 9.854571 44 H 3.356149 5.095516 4.951152 9.787922 6.059446 45 H 2.579628 3.931015 3.509181 8.029975 4.423490 46 H 2.771812 4.805730 4.202335 8.590453 5.102799 47 H 2.697410 4.501042 4.416710 9.468519 5.611702 48 H 3.440360 5.716469 5.412469 10.249627 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005829 9.042376 8.997993 7.904708 6.702558 27 C 8.678798 9.581031 9.337509 8.131719 7.056589 28 C 10.061996 10.964324 10.698003 9.472058 8.421351 29 C 10.818286 11.820302 11.680843 10.510351 9.378140 30 C 10.293814 11.396385 11.419522 10.343130 9.121280 31 C 8.937342 10.064357 10.147690 9.121942 7.867680 32 H 7.958787 8.392552 8.116812 7.367873 6.879446 33 H 9.047088 10.005586 10.068168 9.183614 8.136071 34 H 5.091479 5.978187 5.818179 4.709138 3.526679 35 H 6.793391 8.061473 8.385694 7.534678 6.162441 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026207 8.650752 7.392221 6.418935 42 H 11.896282 12.887150 12.719679 11.529537 10.419257 43 H 11.021481 12.176225 12.282708 11.252644 9.998051 44 H 6.996743 8.149105 8.469479 7.717624 6.493458 45 H 5.341774 6.429194 6.724722 6.024403 4.851699 46 H 6.461544 7.448702 7.319069 6.159415 4.927928 47 H 6.817034 7.974629 8.117516 7.145045 5.828662 48 H 7.844088 8.946225 8.938037 7.824648 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559238 5.492075 6.269234 7.036522 7.090097 33 H 3.050292 3.544687 3.919465 3.900470 3.445952 34 H 3.196753 3.609167 4.993498 5.876990 5.634912 35 H 2.758508 4.040211 4.998744 5.055822 4.099581 36 H 7.296777 8.316046 9.604892 10.031242 9.209537 37 H 8.304549 9.118237 10.487068 11.128989 10.480186 38 H 10.013695 10.597165 11.981343 12.807197 12.337561 39 H 8.131741 8.174307 9.461578 10.592663 10.567071 40 H 5.898162 6.137398 7.480416 8.486088 8.320240 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993142 4.928735 4.988024 4.059300 45 H 3.461362 4.469104 5.690037 6.121689 5.431061 46 H 3.332402 3.678419 4.770592 5.476006 5.248163 47 H 4.010132 4.742978 5.666651 5.989812 5.425336 48 H 2.668729 3.205900 3.956614 4.270783 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399117 0.000000 33 H 2.983698 4.162756 0.000000 34 H 4.434742 5.026438 4.940808 0.000000 35 H 2.823937 7.125604 4.717487 3.490635 0.000000 36 H 7.846059 8.836558 8.537578 5.235118 5.212419 37 H 9.101537 8.416495 9.218542 5.621950 6.806311 38 H 10.990888 9.139057 10.837219 6.998903 8.928227 39 H 9.422369 7.415747 9.463987 4.995833 8.072154 40 H 7.124664 6.526395 7.564051 2.752198 5.623872 41 H 3.367027 5.154285 4.127975 3.169632 4.522690 42 H 3.386795 7.794837 4.662459 6.930413 6.063096 43 H 2.135611 7.882602 3.961371 6.556478 4.572286 44 H 2.821872 5.161066 2.695773 3.633810 2.562408 45 H 4.113931 4.605665 3.796520 2.540019 3.070409 46 H 4.258874 7.390190 6.180690 2.647529 3.061409 47 H 4.432541 8.586685 6.758135 3.888602 2.512407 48 H 3.076591 7.833215 5.640906 3.742592 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747525 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789847 10.064653 7.332326 5.455048 42 H 11.095166 12.212057 13.878554 11.571075 9.507498 43 H 9.719626 11.124164 13.085640 11.528971 9.238521 44 H 5.985584 7.000107 8.945269 8.242351 6.075990 45 H 4.836512 5.447478 7.241172 6.598956 4.561477 46 H 5.816590 6.899036 8.475630 6.380660 4.040593 47 H 5.393014 7.007438 8.908434 7.556046 5.157850 48 H 6.714290 8.125816 9.936716 8.085658 5.700146 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984983 4.539080 0.000000 45 H 4.538463 7.176859 6.087656 1.771928 0.000000 46 H 3.518055 6.435858 6.082574 4.762062 4.411481 47 H 4.911875 6.909237 6.005731 4.906638 4.853125 48 H 3.563948 5.171994 4.573548 4.424020 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721729822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297165539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 3662 3555. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3655 3478. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 0.000001832 0.000001232 2 9 0.000000408 0.000001870 0.000001264 3 9 -0.000001640 -0.000000553 -0.000000678 4 8 -0.000000531 -0.000000351 -0.000000231 5 7 0.000001588 -0.000000437 0.000000048 6 7 0.000001656 -0.000001159 -0.000000309 7 7 0.000002166 -0.000001465 -0.000000489 8 7 -0.000000266 0.000000539 0.000000130 9 7 -0.000000040 -0.000003164 -0.000001926 10 6 0.000002061 -0.000001750 -0.000000607 11 6 0.000001854 -0.000000505 0.000000026 12 6 0.000001012 0.000000354 0.000000455 13 6 -0.000000029 0.000000419 0.000000231 14 6 -0.000000581 0.000001236 0.000000722 15 6 -0.000001708 0.000001391 0.000000484 16 6 -0.000000364 0.000001139 0.000000585 17 6 0.000000158 0.000001225 0.000000848 18 6 -0.000000116 0.000000475 0.000000375 19 6 -0.000000321 -0.000002317 -0.000001811 20 6 -0.000000037 -0.000000280 -0.000000192 21 6 0.000000498 -0.000000387 -0.000000034 22 6 0.000000584 -0.000001137 -0.000000618 23 6 0.000000016 -0.000001803 -0.000001056 24 6 -0.000000601 -0.000001684 -0.000001069 25 6 -0.000000479 -0.000001009 -0.000000747 26 6 -0.000000374 0.000000569 0.000000273 27 6 -0.000000887 -0.000000069 -0.000000231 28 6 -0.000001023 -0.000000006 -0.000000269 29 6 -0.000000850 0.000000753 0.000000282 30 6 -0.000000310 0.000001359 0.000000774 31 6 -0.000000098 0.000001171 0.000000739 32 1 0.000002305 -0.000002428 -0.000001034 33 1 0.000001762 -0.000000034 0.000000363 34 1 -0.000000409 -0.000000302 -0.000000375 35 1 -0.000000263 0.000001771 0.000001085 36 1 0.000000445 0.000001460 0.000001025 37 1 0.000000912 0.000000145 0.000000309 38 1 0.000000869 -0.000001121 -0.000000524 39 1 -0.000001028 -0.000002214 -0.000001649 40 1 -0.000000985 -0.000000935 -0.000000836 41 1 -0.000001101 -0.000000611 -0.000000634 42 1 -0.000001009 0.000000785 0.000000278 43 1 -0.000000083 0.000001908 0.000001175 44 1 0.000001378 0.000000868 0.000000873 45 1 0.000001282 0.000000251 0.000000416 46 1 -0.000002037 0.000000784 0.000000048 47 1 -0.000002023 0.000001914 0.000000763 48 1 -0.000001932 0.000001501 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000384 RMS 0.000000076 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 9.09D-12 DEPred=-6.96D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00138 0.00247 0.00531 0.00579 Eigenvalues --- 0.00914 0.01046 0.01321 0.01361 0.01605 Eigenvalues --- 0.01789 0.01843 0.02025 0.02037 0.02072 Eigenvalues --- 0.02148 0.02157 0.02167 0.02174 0.02203 Eigenvalues --- 0.02207 0.02222 0.02245 0.02250 0.02257 Eigenvalues --- 0.02277 0.02314 0.02423 0.02511 0.02650 Eigenvalues --- 0.02909 0.03256 0.03448 0.04283 0.04727 Eigenvalues --- 0.04747 0.05263 0.05521 0.05564 0.05865 Eigenvalues --- 0.06000 0.06381 0.06853 0.07147 0.07934 Eigenvalues --- 0.08446 0.09164 0.10006 0.11803 0.12546 Eigenvalues --- 0.13271 0.13682 0.14672 0.15301 0.15731 Eigenvalues --- 0.15921 0.15982 0.15997 0.16002 0.16007 Eigenvalues --- 0.16029 0.16057 0.16192 0.16399 0.17688 Eigenvalues --- 0.18614 0.19155 0.21041 0.21590 0.22025 Eigenvalues --- 0.22718 0.23068 0.23525 0.23737 0.24108 Eigenvalues --- 0.24566 0.24688 0.24908 0.25137 0.25451 Eigenvalues --- 0.25486 0.25827 0.26610 0.27092 0.28782 Eigenvalues --- 0.29550 0.30476 0.30603 0.31415 0.32797 Eigenvalues --- 0.33232 0.33708 0.34266 0.34582 0.34631 Eigenvalues --- 0.34688 0.34775 0.35125 0.35398 0.35494 Eigenvalues --- 0.35502 0.35574 0.35580 0.35756 0.35802 Eigenvalues --- 0.35892 0.36002 0.36380 0.36567 0.38289 Eigenvalues --- 0.38872 0.41131 0.41896 0.42806 0.43385 Eigenvalues --- 0.44397 0.45050 0.45765 0.45980 0.46409 Eigenvalues --- 0.46873 0.47221 0.47665 0.47758 0.48282 Eigenvalues --- 0.49345 0.50960 0.51511 0.52883 0.53243 Eigenvalues --- 0.53616 0.55670 0.59365 0.63103 0.66055 Eigenvalues --- 0.71612 0.86533 1.28774 Eigenvalue 1 is 3.22D-14 Eigenvector: D73 D74 D64 D66 D75 1 -0.30215 -0.30024 0.29379 0.27934 -0.27418 D76 D68 D63 D65 D67 1 -0.27227 0.26347 0.25792 0.24347 0.22760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.66458272D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37096 0.29961 0.17019 0.22890 -0.06965 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.552370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927870 6.677464 2 9 0 -2.006630 10.812448 2.835601 3 9 0 2.412508 9.468885 0.000282 4 8 0 1.072999 8.393402 4.471694 5 7 0 1.117130 11.170067 5.084223 6 7 0 2.152190 10.906955 5.913870 7 7 0 2.698813 12.551864 4.461738 8 7 0 -0.511447 7.358169 6.486304 9 7 0 3.789843 4.281529 11.978326 10 6 0 3.071486 11.760117 5.502086 11 6 0 1.463170 12.146051 4.227222 12 6 0 -0.104860 10.396227 5.145462 13 6 0 -0.064423 9.169053 4.193660 14 6 0 -1.365212 8.319589 4.372332 15 6 0 -1.373906 7.104405 3.433682 16 6 0 -1.499462 7.859427 5.800520 17 6 0 -2.209279 7.235709 8.040678 18 6 0 -0.890992 7.007051 7.765405 19 6 0 2.997827 4.743899 11.268243 20 6 0 0.109624 6.428803 8.681406 21 6 0 -0.108405 6.398271 10.064248 22 6 0 0.832822 5.843357 10.916335 23 6 0 2.017456 5.315862 10.389507 24 6 0 2.251177 5.348584 9.010401 25 6 0 1.300481 5.902330 8.167274 26 6 0 0.062709 9.652300 2.751562 27 6 0 1.188252 9.325197 1.997438 28 6 0 1.313653 9.799300 0.701843 29 6 0 0.353464 10.599915 0.105922 30 6 0 -0.775095 10.932390 0.846875 31 6 0 -0.898896 10.457695 2.141350 32 1 0 4.042809 11.817565 5.972672 33 1 0 0.793140 12.525556 3.469288 34 1 0 0.904159 7.946046 5.320590 35 1 0 -2.219743 8.957258 4.136008 36 1 0 -2.757807 7.022126 8.945899 37 1 0 -1.011541 6.825409 10.485921 38 1 0 0.658251 5.825199 11.985890 39 1 0 3.169827 4.940012 8.605226 40 1 0 1.475244 5.923956 7.098110 41 1 0 1.961449 8.705073 2.430503 42 1 0 0.486032 10.953348 -0.909336 43 1 0 -1.558326 11.555696 0.432438 44 1 0 -0.946325 11.045119 4.900994 45 1 0 -0.210024 10.061579 6.177804 46 1 0 -0.494856 6.482311 3.614827 47 1 0 -2.270620 6.503209 3.600063 48 1 0 -1.365129 7.426823 2.390112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904429 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649051 4.244137 4.790039 0.000000 5 N 5.471983 3.865497 5.515295 2.843767 0.000000 6 N 5.994161 5.174984 6.091497 3.092326 1.352366 7 N 7.660702 5.273622 5.430591 4.464995 2.190565 8 N 2.553176 5.243591 7.421126 2.764205 4.375918 9 N 9.348825 12.642841 13.125519 8.979881 10.105642 10 C 7.269415 5.813388 5.996152 4.048510 2.083813 11 C 6.607063 3.969208 5.092689 3.780790 1.344150 12 C 4.096412 3.020833 5.802584 2.419220 1.447700 13 C 4.035565 2.883962 4.879499 1.404517 2.488619 14 C 2.848937 2.997883 5.891254 2.441351 3.846301 15 C 3.717709 3.808887 5.631690 2.954036 5.045706 16 C 1.733226 4.215245 7.178901 2.944225 4.280183 17 C 1.717993 6.318777 9.539180 4.985103 5.940100 18 C 2.539595 6.326821 8.790386 4.077716 5.343407 19 C 8.191564 11.531753 12.232541 7.950907 9.114536 20 C 3.986055 7.607122 9.481945 4.744409 6.036090 21 C 4.704284 8.679952 10.819755 6.054166 7.005186 22 C 6.078599 9.902152 11.610344 6.934971 7.903683 23 C 6.760585 10.171884 11.195520 6.736747 7.951625 24 C 6.292507 9.279595 9.908842 5.590964 7.112707 25 C 4.975486 7.966992 8.980906 4.462566 6.106379 26 C 5.265273 2.373851 3.622808 2.358891 2.976025 27 C 6.429401 3.622389 2.346930 2.646406 3.596782 28 C 7.599782 4.074760 1.344933 4.030662 4.595962 29 C 7.843668 3.614742 2.351606 4.944329 5.068702 30 C 6.923984 2.342241 3.608237 4.795958 4.646732 31 C 5.600107 1.354588 4.065380 3.685130 3.637627 32 H 8.070170 6.888192 6.621452 4.774684 3.125411 33 H 6.764998 3.342905 4.898938 4.261202 2.133151 34 H 4.126560 4.781644 5.735837 0.974299 3.239681 35 H 2.848931 2.275567 6.230870 3.357495 4.114652 36 H 2.453862 7.229561 10.618044 6.047643 6.865355 37 H 4.432330 8.684128 11.342870 6.555520 7.251595 38 H 6.777279 10.756488 12.649454 7.951782 8.741350 39 H 7.114967 9.724699 9.753424 5.780024 7.444771 40 H 4.914969 7.361371 7.989002 3.627399 5.630778 41 H 6.571628 4.511185 2.587052 2.247875 3.719046 42 H 8.877838 4.500863 2.596603 5.987765 6.030588 43 H 7.363387 2.555110 4.506558 5.765377 5.380137 44 H 4.130563 2.333288 6.146808 3.360591 2.075339 45 H 3.542141 3.868064 6.737265 2.709203 2.045973 46 H 4.208279 4.652175 5.517003 2.616229 5.170365 47 H 3.467239 4.384476 6.609489 3.938573 5.954758 48 H 4.613250 3.474542 4.914453 3.348391 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473983 6.432660 0.000000 9 N 9.129939 11.228886 7.624245 0.000000 10 C 1.320060 1.359438 5.760490 9.919022 0.000000 11 C 2.203382 1.321551 5.650343 11.284668 2.088278 12 C 2.438353 3.602059 3.345589 9.962242 3.475133 13 C 3.300425 4.376158 2.955562 9.967160 4.273116 14 C 4.630650 5.868258 2.474292 10.036517 5.726942 15 C 5.748398 6.878863 3.182253 10.375157 6.761321 16 C 4.757608 6.437144 1.302971 8.885009 6.016478 17 C 6.084716 8.072155 2.305148 7.760265 7.402783 18 C 5.281892 7.385518 1.379651 6.862025 6.589043 19 C 8.207781 10.362541 6.482002 1.159868 9.081922 20 C 5.646696 7.874096 2.463315 5.387437 6.877762 21 C 6.531781 8.782671 3.726330 4.831214 7.724923 22 C 7.239158 9.494621 4.871026 3.508718 8.326690 23 C 7.163086 9.378829 5.079504 2.595293 8.156365 24 C 6.363473 8.531000 4.247539 3.509228 7.354518 25 C 5.554233 7.739679 2.868485 4.831981 6.674830 26 C 3.992528 4.275654 4.420519 11.307957 4.589228 27 C 4.332387 4.331969 5.187301 11.481506 4.664543 28 C 5.394003 4.861284 6.538356 12.795952 5.475135 29 C 6.087853 5.318261 7.208763 13.881091 6.152422 30 C 5.851844 5.268583 6.681895 13.747065 6.095269 31 C 4.872666 4.765843 5.351243 12.525789 5.362349 32 H 2.099312 2.151382 6.394629 9.639694 1.080842 33 H 3.231543 2.148777 6.124232 12.220799 3.147861 34 H 3.267498 5.017168 1.925728 8.129041 4.390602 35 H 5.106458 6.100778 3.316512 10.930669 6.141604 36 H 6.956519 8.969973 3.347934 7.718692 8.263720 37 H 6.897235 9.102186 4.065816 5.634881 8.115483 38 H 8.057638 10.296834 5.827833 3.491395 9.115189 39 H 6.624454 8.679323 4.887647 3.492252 7.493529 40 H 5.166329 7.237178 2.525513 5.645480 6.257480 41 H 4.125351 4.412191 4.937498 10.680435 4.472147 42 H 7.023844 6.024956 8.283463 14.883554 6.960013 43 H 6.650932 5.945658 7.440732 14.656874 6.868645 44 H 3.262791 3.968660 4.036821 10.875020 4.124965 45 H 2.522772 4.196158 2.737600 9.113395 3.756320 46 H 5.645345 6.910590 3.002130 9.651436 6.643476 47 H 6.656420 7.875531 3.486550 10.576406 7.732456 48 H 6.074514 6.860999 4.184767 11.331393 6.938687 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760526 2.549244 1.563830 0.000000 15 C 5.839255 3.921322 2.560290 1.535517 0.000000 16 C 5.443123 2.968059 2.521201 1.506483 2.487518 17 C 7.220857 4.774906 4.810173 3.917142 4.683962 18 C 6.668593 4.355298 4.256152 3.668867 4.359646 19 C 10.330683 8.891790 8.888706 8.909280 9.277090 20 C 7.372840 5.318774 5.261096 4.931362 5.495080 21 C 8.341325 6.338622 6.491762 6.137503 6.787085 22 C 9.212249 7.410186 7.553785 7.333966 7.902531 23 C 9.215881 7.603574 7.587478 7.528029 7.942527 24 C 8.348970 6.779923 6.569550 6.589145 6.879239 25 C 7.384749 5.594769 5.322034 5.229784 5.568143 26 C 3.218331 2.512422 1.526216 2.538104 3.003485 27 C 3.606207 3.567815 2.533173 3.629263 3.682305 28 C 4.237675 4.702579 3.806454 4.778949 4.684909 29 C 4.539504 5.064437 4.351046 5.133808 5.126049 30 C 4.231967 4.383439 3.849075 4.427619 4.658713 31 C 3.575019 3.107887 2.562990 3.125096 3.624957 32 H 3.131939 4.461797 5.200852 6.636537 7.615849 33 H 1.080476 2.854821 3.539243 4.812913 5.838342 34 H 4.375841 2.655593 1.924543 2.487724 3.075445 35 H 4.872429 2.749975 2.166468 1.092105 2.154476 36 H 8.144763 5.732888 5.869190 4.953811 5.683880 37 H 8.579320 6.487936 6.781021 6.303462 7.067052 38 H 10.039821 8.262451 8.510139 8.263332 8.882922 39 H 8.602709 7.243191 6.914266 7.064383 7.216299 40 H 6.852489 5.129403 4.619206 4.608375 4.789483 41 H 3.913670 3.807971 2.725465 3.871172 3.833158 42 H 5.362981 6.109019 5.433901 6.185451 6.093893 43 H 4.886547 5.066511 4.698362 5.102200 5.371729 44 H 2.733438 1.090362 2.190364 2.807750 4.226707 45 H 3.308983 1.090311 2.180511 2.762013 4.198774 46 H 6.023855 4.220626 2.781888 2.169545 1.092036 47 H 6.795306 4.715334 3.510895 2.171497 1.092344 48 H 5.800462 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613641 5.702161 0.000000 20 C 3.596574 2.537507 1.474673 4.227570 0.000000 21 C 4.716927 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411625 3.775457 2.453546 2.420882 23 C 6.316426 5.202702 4.266743 1.435425 2.792144 24 C 5.538498 4.939359 3.764804 2.453769 2.421024 25 C 4.155891 3.756639 2.486857 3.720075 1.399873 26 C 3.866641 6.243123 5.748523 10.258712 6.749532 27 C 4.882184 7.240851 6.554884 10.498128 7.363964 28 C 6.137852 8.534725 7.908920 11.833948 8.745476 29 C 6.585746 8.991434 8.551317 12.879557 9.539212 30 C 5.874215 8.214202 7.955361 12.693985 9.079917 31 C 4.527825 6.848384 6.598258 11.451292 7.747349 32 H 6.812728 8.022385 7.120206 8.897854 7.200413 33 H 5.697668 7.608850 7.193526 11.235592 8.050079 34 H 2.452596 4.194872 3.175122 7.071901 3.772055 35 H 2.120056 4.267351 4.329135 9.790006 5.699095 36 H 3.489687 1.079781 2.208799 6.611423 2.940093 37 H 4.822888 2.753568 2.729236 4.584729 2.161153 38 H 6.859491 5.077102 4.648593 2.675414 3.403667 39 H 6.179936 5.875689 4.633378 2.675763 3.403989 40 H 3.778712 4.023039 2.686531 4.593561 2.150956 41 H 4.904084 7.143393 6.283382 9.740156 6.905393 42 H 7.650928 10.059239 9.629153 13.898195 10.611104 43 H 6.517835 8.773331 8.654936 13.585794 9.854571 44 H 3.356149 5.095515 4.951152 9.787930 6.059449 45 H 2.579625 3.931012 3.509179 8.029982 4.423490 46 H 2.771811 4.805727 4.202330 8.590442 5.102792 47 H 2.697410 4.501042 4.416708 9.468511 5.611697 48 H 3.440360 5.716468 5.412467 10.249619 6.538449 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042380 8.997996 7.904709 6.702558 27 C 8.678804 9.581037 9.337514 8.131722 7.056592 28 C 10.062002 10.964330 10.698009 9.472062 8.421354 29 C 10.818290 11.820307 11.680848 10.510354 9.378141 30 C 10.293817 11.396388 11.419525 10.343131 9.121280 31 C 8.937344 10.064359 10.147692 9.121943 7.867678 32 H 7.958789 8.392555 8.116812 7.367866 6.879436 33 H 9.047094 10.005592 10.068171 9.183612 8.136067 34 H 5.091482 5.978190 5.818181 4.709137 3.526678 35 H 6.793394 8.061475 8.385695 7.534677 6.162439 36 H 2.942657 4.262010 5.272426 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238914 9.026216 8.650759 7.392227 6.418940 42 H 11.896287 12.887155 12.719684 11.529540 10.419259 43 H 11.021483 12.176227 12.282711 11.252644 9.998050 44 H 6.996749 8.149112 8.469484 7.717626 6.493458 45 H 5.341779 6.429200 6.724726 6.024404 4.851697 46 H 6.461536 7.448692 7.319058 6.159404 4.927919 47 H 6.817028 7.974622 8.117508 7.145038 5.828656 48 H 7.844083 8.946219 8.938029 7.824639 6.542565 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559238 5.492075 6.269237 7.036526 7.090101 33 H 3.050288 3.544680 3.919459 3.900467 3.445952 34 H 3.196755 3.609169 4.993501 5.876993 5.634914 35 H 2.758507 4.040209 4.998741 5.055819 4.099579 36 H 7.296776 8.316046 9.604891 10.031240 9.209533 37 H 8.304555 9.118244 10.487074 11.128994 10.480191 38 H 10.013700 10.597173 11.981350 12.807203 12.337566 39 H 8.131742 8.174310 9.461581 10.592666 10.567071 40 H 5.898159 6.137398 7.480417 8.486087 8.320238 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752844 3.993142 4.928735 4.988023 4.059298 45 H 3.461362 4.469105 5.690038 6.121689 5.431060 46 H 3.332406 3.678423 4.770597 5.476013 5.248170 47 H 4.010131 4.742976 5.666649 5.989811 5.425337 48 H 2.668729 3.205896 3.956611 4.270784 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.399119 0.000000 33 H 2.983698 4.162756 0.000000 34 H 4.434744 5.026430 4.940805 0.000000 35 H 2.823935 7.125606 4.717492 3.490637 0.000000 36 H 7.846055 8.836554 8.537578 5.235121 5.212418 37 H 9.101541 8.416501 9.218551 5.621955 6.806315 38 H 10.990892 9.139064 10.837227 6.998907 8.928230 39 H 9.422368 7.415739 9.463983 4.995831 8.072152 40 H 7.124661 6.526380 7.564042 2.752193 5.623868 41 H 3.367027 5.154283 4.127967 3.169635 4.522689 42 H 3.386795 7.794843 4.662457 6.930416 6.063092 43 H 2.135611 7.882607 3.961374 6.556480 4.572284 44 H 2.821870 5.161068 2.695777 3.633813 2.562413 45 H 4.113929 4.605666 3.796522 2.540019 3.070411 46 H 4.258880 7.390181 6.180689 2.647525 3.061409 47 H 4.432543 8.586679 6.758135 3.888600 2.512405 48 H 3.076596 7.833208 5.640906 3.742587 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726905 2.457343 0.000000 39 H 6.291907 4.957376 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219129 8.789856 10.064662 7.332330 5.455049 42 H 11.095164 12.212063 13.878560 11.571078 9.507498 43 H 9.719621 11.124168 13.085644 11.528971 9.238519 44 H 5.985582 7.000115 8.945277 8.242352 6.075987 45 H 4.836509 5.447485 7.241180 6.598956 4.561471 46 H 5.816587 6.899030 8.475621 6.380648 4.040584 47 H 5.393013 7.007434 8.908427 7.556037 5.157845 48 H 6.714289 8.125814 9.936711 8.085647 5.700138 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475968 5.984981 4.539078 0.000000 45 H 4.538466 7.176858 6.087654 1.771929 0.000000 46 H 3.518057 6.435865 6.082582 4.762065 4.411478 47 H 4.911872 6.909237 6.005734 4.906641 4.853123 48 H 3.563941 5.171995 4.573555 4.424024 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319004 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722356179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297791838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000012 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 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3667 3569. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3667 3569. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 0.000001979 0.000001294 2 9 0.000000272 0.000001854 0.000001224 3 9 -0.000001595 -0.000000545 -0.000000669 4 8 -0.000000493 -0.000000268 -0.000001282 5 7 0.000001588 -0.000000810 -0.000000142 6 7 0.000001710 -0.000001386 -0.000000504 7 7 0.000002118 -0.000001479 -0.000000476 8 7 -0.000000383 0.000000488 0.000000175 9 7 0.000000216 -0.000003236 -0.000001713 10 6 0.000001888 -0.000001558 -0.000000546 11 6 0.000001632 -0.000000244 0.000000114 12 6 0.000001390 0.000000640 0.000000597 13 6 -0.000000050 0.000000148 0.000000749 14 6 -0.000000413 0.000001378 0.000000470 15 6 -0.000001947 0.000001219 0.000000401 16 6 -0.000000268 0.000001005 0.000000538 17 6 0.000000180 0.000001216 0.000000904 18 6 -0.000000154 0.000000337 0.000000388 19 6 -0.000000924 -0.000001931 -0.000002390 20 6 -0.000000154 -0.000000329 -0.000000099 21 6 0.000000536 -0.000000172 -0.000000054 22 6 0.000000864 -0.000001316 -0.000000594 23 6 0.000000233 -0.000001969 -0.000000725 24 6 -0.000000650 -0.000001684 -0.000000929 25 6 -0.000000462 -0.000001274 -0.000000815 26 6 -0.000000063 0.000000438 0.000000189 27 6 -0.000001084 -0.000000075 -0.000000138 28 6 -0.000000978 -0.000000030 -0.000000314 29 6 -0.000000886 0.000000714 0.000000324 30 6 -0.000000347 0.000001371 0.000000780 31 6 -0.000000020 0.000001290 0.000000738 32 1 0.000002256 -0.000002464 -0.000000971 33 1 0.000001775 -0.000000005 0.000000400 34 1 -0.000000746 -0.000000181 -0.000000118 35 1 -0.000000137 0.000001882 0.000001097 36 1 0.000000542 0.000001448 0.000001111 37 1 0.000000880 0.000000220 0.000000251 38 1 0.000000912 -0.000001073 -0.000000591 39 1 -0.000001077 -0.000002203 -0.000001612 40 1 -0.000001028 -0.000000936 -0.000000855 41 1 -0.000001084 -0.000000674 -0.000000512 42 1 -0.000000934 0.000000784 0.000000254 43 1 -0.000000115 0.000001915 0.000001248 44 1 0.000001499 0.000000808 0.000000969 45 1 0.000001158 0.000000392 0.000000464 46 1 -0.000001941 0.000000802 0.000000064 47 1 -0.000001964 0.000001962 0.000000749 48 1 -0.000001913 0.000001556 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000877 RMS 0.000000150 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.35D-10 DEPred=-3.55D-12 R= 3.80D+01 Trust test= 3.80D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00282 0.00321 0.00435 0.00675 Eigenvalues --- 0.00829 0.00877 0.01135 0.01480 0.01579 Eigenvalues --- 0.01819 0.01951 0.01983 0.01999 0.02071 Eigenvalues --- 0.02139 0.02155 0.02168 0.02185 0.02201 Eigenvalues --- 0.02205 0.02222 0.02244 0.02246 0.02258 Eigenvalues --- 0.02271 0.02296 0.02331 0.02494 0.02525 Eigenvalues --- 0.02820 0.03203 0.03801 0.04347 0.04369 Eigenvalues --- 0.04791 0.05202 0.05418 0.05520 0.05546 Eigenvalues --- 0.06040 0.06142 0.06492 0.06951 0.07840 Eigenvalues --- 0.08385 0.08689 0.09160 0.10124 0.12068 Eigenvalues --- 0.12340 0.13958 0.15188 0.15277 0.15644 Eigenvalues --- 0.15756 0.15938 0.15992 0.16001 0.16011 Eigenvalues --- 0.16032 0.16056 0.16094 0.16495 0.17761 Eigenvalues --- 0.18571 0.19043 0.19542 0.21541 0.21822 Eigenvalues --- 0.22027 0.22613 0.23018 0.23412 0.23531 Eigenvalues --- 0.24142 0.24611 0.24708 0.24807 0.25042 Eigenvalues --- 0.25077 0.25587 0.26373 0.26863 0.27402 Eigenvalues --- 0.28724 0.29773 0.30269 0.30955 0.31296 Eigenvalues --- 0.32771 0.33601 0.34355 0.34434 0.34576 Eigenvalues --- 0.34706 0.34801 0.35211 0.35369 0.35399 Eigenvalues --- 0.35496 0.35544 0.35577 0.35604 0.35632 Eigenvalues --- 0.35785 0.36052 0.36145 0.36826 0.37840 Eigenvalues --- 0.38539 0.40450 0.41135 0.42379 0.42794 Eigenvalues --- 0.43169 0.43687 0.45168 0.45915 0.46474 Eigenvalues --- 0.46965 0.47203 0.47425 0.48077 0.48129 Eigenvalues --- 0.49284 0.49799 0.50508 0.51774 0.52149 Eigenvalues --- 0.53025 0.53576 0.56097 0.57666 0.59921 Eigenvalues --- 0.63532 0.68476 1.27575 Eigenvalue 1 is 1.43D-08 Eigenvector: D27 D36 D2 D67 D38 1 -0.22807 0.22480 0.21254 -0.20749 0.19320 D65 D89 D19 D75 D93 1 -0.18838 0.18451 -0.17277 0.16652 -0.15506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.06346367D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06766 0.23300 0.28818 0.15554 0.25562 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.562904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927863 6.677463 2 9 0 -2.006628 10.812450 2.835602 3 9 0 2.412512 9.468887 0.000287 4 8 0 1.072994 8.393392 4.471688 5 7 0 1.117133 11.170060 5.084221 6 7 0 2.152194 10.906949 5.913867 7 7 0 2.698811 12.551864 4.461737 8 7 0 -0.511450 7.358165 6.486302 9 7 0 3.789847 4.281545 11.978329 10 6 0 3.071487 11.760116 5.502083 11 6 0 1.463168 12.146048 4.227222 12 6 0 -0.104856 10.396222 5.145465 13 6 0 -0.064425 9.169048 4.193660 14 6 0 -1.365217 8.319589 4.372331 15 6 0 -1.373915 7.104408 3.433676 16 6 0 -1.499466 7.859422 5.800518 17 6 0 -2.209281 7.235701 8.040676 18 6 0 -0.890994 7.007045 7.765403 19 6 0 2.997830 4.743912 11.268245 20 6 0 0.109624 6.428800 8.681404 21 6 0 -0.108404 6.398274 10.064247 22 6 0 0.832825 5.843363 10.916335 23 6 0 2.017459 5.315870 10.389508 24 6 0 2.251179 5.348588 9.010402 25 6 0 1.300481 5.902328 8.167273 26 6 0 0.062708 9.652298 2.751563 27 6 0 1.188252 9.325194 1.997440 28 6 0 1.313656 9.799301 0.701847 29 6 0 0.353470 10.599920 0.105926 30 6 0 -0.775089 10.932395 0.846879 31 6 0 -0.898894 10.457697 2.141352 32 1 0 4.042810 11.817566 5.972669 33 1 0 0.793136 12.525553 3.469290 34 1 0 0.904153 7.946040 5.320586 35 1 0 -2.219745 8.957261 4.136010 36 1 0 -2.757807 7.022117 8.945899 37 1 0 -1.011540 6.825412 10.485919 38 1 0 0.658255 5.825209 11.985890 39 1 0 3.169829 4.940016 8.605228 40 1 0 1.475243 5.923950 7.098109 41 1 0 1.961447 8.705068 2.430505 42 1 0 0.486041 10.953356 -0.909330 43 1 0 -1.558319 11.555705 0.432442 44 1 0 -0.946322 11.045113 4.901001 45 1 0 -0.210018 10.061573 6.177807 46 1 0 -0.494865 6.482312 3.614817 47 1 0 -2.270630 6.503213 3.600056 48 1 0 -1.365139 7.426830 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244136 4.790034 0.000000 5 N 5.471988 3.865496 5.515286 2.843771 0.000000 6 N 5.994168 5.174983 6.091488 3.092333 1.352365 7 N 7.660707 5.273617 5.430585 4.465005 2.190564 8 N 2.553175 5.243592 7.421125 2.764205 4.375918 9 N 9.348824 12.642836 13.125512 8.979879 10.105631 10 C 7.269422 5.813385 5.996144 4.048520 2.083812 11 C 6.607066 3.969203 5.092684 3.780797 1.344150 12 C 4.096416 3.020836 5.802582 2.419222 1.447700 13 C 4.035567 2.883963 4.879498 1.404516 2.488620 14 C 2.848938 2.997883 5.891255 2.441350 3.846301 15 C 3.717708 3.808883 5.631692 2.954034 5.045706 16 C 1.733226 4.215248 7.178902 2.944225 4.280187 17 C 1.717993 6.318782 9.539180 4.985103 5.940105 18 C 2.539595 6.326823 8.790384 4.077716 5.343408 19 C 8.191563 11.531749 12.232533 7.950905 9.114525 20 C 3.986055 7.607122 9.481942 4.744409 6.036087 21 C 4.704284 8.679950 10.819750 6.054165 7.005181 22 C 6.078599 9.902150 11.610338 6.934969 7.903676 23 C 6.760585 10.171881 11.195514 6.736746 7.951617 24 C 6.292508 9.279594 9.908838 5.590964 7.112700 25 C 4.975486 7.966994 8.980903 4.462566 6.106377 26 C 5.265276 2.373851 3.622808 2.358888 2.976022 27 C 6.429402 3.622389 2.346930 2.646402 3.596777 28 C 7.599785 4.074760 1.344933 4.030658 4.595955 29 C 7.843673 3.614742 2.351606 4.944326 5.068694 30 C 6.923989 2.342241 3.608237 4.795956 4.646725 31 C 5.600111 1.354588 4.065380 3.685128 3.637623 32 H 8.070178 6.888190 6.621444 4.774696 3.125411 33 H 6.764999 3.342898 4.898936 4.261206 2.133151 34 H 4.126559 4.781642 5.735834 0.974299 3.239681 35 H 2.848932 2.275567 6.230873 3.357493 4.114649 36 H 2.453863 7.229566 10.618044 6.047644 6.865359 37 H 4.432328 8.684125 11.342865 6.555518 7.251590 38 H 6.777278 10.756484 12.649447 7.951780 8.741342 39 H 7.114968 9.724699 9.753421 5.780024 7.444764 40 H 4.914970 7.361374 7.989001 3.627401 5.630778 41 H 6.571627 4.511184 2.587052 2.247870 3.719041 42 H 8.877843 4.500863 2.596603 5.987762 6.030580 43 H 7.363393 2.555110 4.506558 5.765374 5.380131 44 H 4.130564 2.333293 6.146809 3.360591 2.075338 45 H 3.542149 3.868069 6.737262 2.709204 2.045973 46 H 4.208279 4.652171 5.517001 2.616226 5.170364 47 H 3.467238 4.384474 6.609492 3.938571 5.954758 48 H 4.613250 3.474535 4.914457 3.348390 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473987 6.432663 0.000000 9 N 9.129929 11.228878 7.624245 0.000000 10 C 1.320060 1.359439 5.760495 9.919013 0.000000 11 C 2.203382 1.321551 5.650343 11.284658 2.088278 12 C 2.438352 3.602059 3.345587 9.962229 3.475132 13 C 3.300426 4.376160 2.955561 9.967155 4.273119 14 C 4.630653 5.868259 2.474293 10.036518 5.726945 15 C 5.748401 6.878865 3.182258 10.375167 6.761326 16 C 4.757614 6.437148 1.302971 8.885009 6.016484 17 C 6.084723 8.072159 2.305148 7.760263 7.402789 18 C 5.281897 7.385521 1.379651 6.862023 6.589048 19 C 8.207771 10.362532 6.482002 1.159868 9.081914 20 C 5.646696 7.874096 2.463316 5.387436 6.877764 21 C 6.531778 8.782667 3.726329 4.831212 7.724920 22 C 7.239152 9.494615 4.871026 3.508716 8.326685 23 C 7.163078 9.378823 5.079505 2.595292 8.156359 24 C 6.363467 8.530997 4.247541 3.509226 7.354515 25 C 5.554232 7.739680 2.868487 4.831980 6.674832 26 C 3.992526 4.275653 4.420518 11.307952 4.589227 27 C 4.332382 4.331968 5.187300 11.481500 4.664541 28 C 5.393995 4.861279 6.538355 12.795945 5.475129 29 C 6.087844 5.318251 7.208763 13.881084 6.152413 30 C 5.851838 5.268573 6.681895 13.747059 6.095260 31 C 4.872662 4.765837 5.351243 12.525784 5.362344 32 H 2.099312 2.151382 6.394636 9.639686 1.080842 33 H 3.231543 2.148776 6.124231 12.220789 3.147861 34 H 3.267503 5.017174 1.925727 8.129041 4.390610 35 H 5.106458 6.100775 3.316512 10.930667 6.141603 36 H 6.956526 8.969977 3.347934 7.718688 8.263726 37 H 6.897233 9.102182 4.065815 5.634880 8.115481 38 H 8.057631 10.296827 5.827833 3.491393 9.115183 39 H 6.624447 8.679320 4.887649 3.492251 7.493526 40 H 5.166331 7.237183 2.525516 5.645479 6.257485 41 H 4.125346 4.412193 4.937495 10.680428 4.472147 42 H 7.023834 6.024943 8.283463 14.883547 6.960001 43 H 6.650925 5.945646 7.440732 14.656868 6.868635 44 H 3.262788 3.968657 4.036816 10.875005 4.124963 45 H 2.522770 4.196156 2.737598 9.113380 3.756318 46 H 5.645349 6.910593 3.002136 9.651450 6.643482 47 H 6.656425 7.875533 3.486556 10.576419 7.732461 48 H 6.074516 6.860999 4.184771 11.331403 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760525 2.549245 1.563829 0.000000 15 C 5.839254 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968060 2.521201 1.506484 2.487519 17 C 7.220860 4.774907 4.810174 3.917144 4.683965 18 C 6.668594 4.355296 4.256151 3.668869 4.359651 19 C 10.330673 8.891777 8.888701 8.909280 9.277100 20 C 7.372838 5.318769 5.261094 4.931364 5.495088 21 C 8.341319 6.338613 6.491758 6.137503 6.787093 22 C 9.212241 7.410176 7.553781 7.333967 7.902539 23 C 9.215874 7.603564 7.587474 7.528031 7.942537 24 C 8.348966 6.779915 6.569547 6.589148 6.879251 25 C 7.384748 5.594763 5.322033 5.229788 5.568154 26 C 3.218329 2.512423 1.526216 2.538104 3.003483 27 C 3.606206 3.567813 2.533173 3.629263 3.682304 28 C 4.237670 4.702578 3.806453 4.778950 4.684910 29 C 4.539496 5.064436 4.351045 5.133810 5.126049 30 C 4.231958 4.383439 3.849075 4.427620 4.658712 31 C 3.575013 3.107889 2.562991 3.125097 3.624954 32 H 3.131939 4.461796 5.200856 6.636541 7.615856 33 H 1.080476 2.854821 3.539244 4.812910 5.838338 34 H 4.375844 2.655590 1.924541 2.487723 3.075446 35 H 4.872425 2.749975 2.166467 1.092105 2.154476 36 H 8.144766 5.732890 5.869190 4.953813 5.683883 37 H 8.579314 6.487927 6.781016 6.303460 7.067057 38 H 10.039812 8.262440 8.510135 8.263332 8.882930 39 H 8.602704 7.243183 6.914264 7.064387 7.216312 40 H 6.852491 5.129400 4.619207 4.608380 4.789494 41 H 3.913671 3.807968 2.725464 3.871172 3.833159 42 H 5.362971 6.109018 5.433900 6.185453 6.093894 43 H 4.886537 5.066512 4.698362 5.102201 5.371727 44 H 2.733437 1.090361 2.190364 2.807748 4.226705 45 H 3.308983 1.090311 2.180513 2.762017 4.198778 46 H 6.023855 4.220625 2.781886 2.169545 1.092037 47 H 6.795305 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242357 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227568 0.000000 21 C 4.716927 3.034767 2.503544 3.719572 1.400258 22 C 5.972911 4.411624 3.775457 2.453545 2.420883 23 C 6.316427 5.202701 4.266743 1.435424 2.792144 24 C 5.538500 4.939359 3.764804 2.453767 2.421024 25 C 4.155893 3.756639 2.486857 3.720074 1.399873 26 C 3.866642 6.243124 5.748522 10.258707 6.749530 27 C 4.882183 7.240851 6.554882 10.498121 7.363961 28 C 6.137853 8.534726 7.908919 11.833942 8.745474 29 C 6.585748 8.991436 8.551317 12.879551 9.539210 30 C 5.874217 8.214206 7.955362 12.693980 9.079916 31 C 4.527827 6.848387 6.598259 11.451287 7.747348 32 H 6.812735 8.022393 7.120212 8.897847 7.200417 33 H 5.697668 7.608851 7.193526 11.235583 8.050076 34 H 2.452594 4.194871 3.175121 7.071899 3.772054 35 H 2.120056 4.267352 4.329136 9.790004 5.699095 36 H 3.489688 1.079781 2.208798 6.611420 2.940092 37 H 4.822886 2.753567 2.729236 4.584728 2.161153 38 H 6.859491 5.077102 4.648593 2.675413 3.403667 39 H 6.179939 5.875689 4.633378 2.675762 3.403989 40 H 3.778715 4.023039 2.686531 4.593560 2.150956 41 H 4.904082 7.143391 6.283378 9.740149 6.905389 42 H 7.650930 10.059241 9.629153 13.898188 10.611102 43 H 6.517838 8.773335 8.654938 13.585788 9.854571 44 H 3.356148 5.095513 4.951147 9.787915 6.059440 45 H 2.579630 3.931016 3.509178 8.029967 4.423483 46 H 2.771812 4.805731 4.202336 8.590456 5.102801 47 H 2.697411 4.501045 4.416714 9.468523 5.611706 48 H 3.440360 5.716471 5.412471 10.249629 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042376 8.997993 7.904707 6.702557 27 C 8.678800 9.581032 9.337509 8.131719 7.056590 28 C 10.061997 10.964325 10.698004 9.472059 8.421352 29 C 10.818286 11.820302 11.680843 10.510351 9.378140 30 C 10.293814 11.396385 11.419521 10.343129 9.121280 31 C 8.937341 10.064356 10.147689 9.121941 7.867679 32 H 7.958789 8.392552 8.116807 7.367865 6.879440 33 H 9.047087 10.005584 10.068164 9.183607 8.136065 34 H 5.091481 5.978189 5.818180 4.709138 3.526679 35 H 6.793392 8.061473 8.385694 7.534679 6.162442 36 H 2.942656 4.262009 5.272424 5.281553 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147629 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238908 9.026209 8.650754 7.392223 6.418936 42 H 11.896283 12.887150 12.719680 11.529538 10.419258 43 H 11.021480 12.176224 12.282707 11.252643 9.998051 44 H 6.996738 8.149099 8.469471 7.717616 6.493450 45 H 5.341770 6.429188 6.724714 6.024393 4.851690 46 H 6.461546 7.448704 7.319072 6.159419 4.927932 47 H 6.817038 7.974633 8.117521 7.145052 5.828668 48 H 7.844090 8.946227 8.938039 7.824651 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559237 5.492073 6.269230 7.036517 7.090092 33 H 3.050287 3.544680 3.919456 3.900460 3.445943 34 H 3.196752 3.609166 4.993498 5.876990 5.634911 35 H 2.758508 4.040211 4.998744 5.055823 4.099582 36 H 7.296777 8.316046 9.604893 10.031243 9.209537 37 H 8.304550 9.118239 10.487069 11.128990 10.480187 38 H 10.013695 10.597167 11.981344 12.807198 12.337561 39 H 8.131740 8.174308 9.461578 10.592664 10.567070 40 H 5.898161 6.137398 7.480417 8.486088 8.320240 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752846 3.993143 4.928737 4.988026 4.059302 45 H 3.461363 4.469103 5.690036 6.121689 5.431062 46 H 3.332402 3.678419 4.770593 5.476009 5.248166 47 H 4.010131 4.742976 5.666650 5.989813 5.425337 48 H 2.668728 3.205898 3.956613 4.270784 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399115 0.000000 33 H 2.983691 4.162756 0.000000 34 H 4.434741 5.026440 4.940806 0.000000 35 H 2.823937 7.125606 4.717486 3.490634 0.000000 36 H 7.846058 8.836562 8.537579 5.235119 5.212420 37 H 9.101537 8.416500 9.218543 5.621953 6.806312 38 H 10.990887 9.139059 10.837218 6.998905 8.928228 39 H 9.422367 7.415737 9.463979 4.995833 8.072154 40 H 7.124664 6.526387 7.564044 2.752196 5.623873 41 H 3.367027 5.154284 4.127970 3.169632 4.522690 42 H 3.386795 7.794831 4.662449 6.930413 6.063096 43 H 2.135611 7.882597 3.961362 6.556477 4.572287 44 H 2.821874 5.161065 2.695777 3.633808 2.562410 45 H 4.113932 4.605664 3.796522 2.540016 3.070414 46 H 4.258876 7.390189 6.180687 2.647527 3.061409 47 H 4.432542 8.586686 6.758132 3.888601 2.512407 48 H 3.076592 7.833213 5.640901 3.742589 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291905 4.957375 4.303539 0.000000 40 H 4.747527 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789850 10.064656 7.332326 5.455047 42 H 11.095167 12.212059 13.878554 11.571076 9.507499 43 H 9.719626 11.124164 13.085639 11.528970 9.238521 44 H 5.985581 7.000103 8.945263 8.242343 6.075983 45 H 4.836513 5.447477 7.241168 6.598945 4.561467 46 H 5.816591 6.899038 8.475633 6.380664 4.040597 47 H 5.393017 7.007441 8.908438 7.556052 5.157857 48 H 6.714292 8.125817 9.936718 8.085661 5.700149 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984984 4.539082 0.000000 45 H 4.538462 7.176858 6.087657 1.771928 0.000000 46 H 3.518055 6.435862 6.082578 4.762062 4.411481 47 H 4.911873 6.909239 6.005734 4.906639 4.853127 48 H 3.563945 5.171996 4.573552 4.424022 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319003 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724032183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299467753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000013 -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 8.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3661 3554. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 0.000001919 0.000001387 2 9 0.000000347 0.000001855 0.000001283 3 9 -0.000001564 -0.000000594 -0.000000736 4 8 -0.000000400 -0.000000293 -0.000000421 5 7 0.000001268 -0.000000700 0.000000083 6 7 0.000001560 -0.000000963 -0.000000535 7 7 0.000002389 -0.000001304 -0.000000434 8 7 -0.000000237 0.000000302 0.000000240 9 7 -0.000000180 -0.000003074 -0.000002066 10 6 0.000002225 -0.000001786 -0.000000622 11 6 0.000001728 -0.000000677 0.000000275 12 6 0.000001378 0.000000384 0.000000309 13 6 -0.000000135 0.000000464 0.000000352 14 6 -0.000000551 0.000001190 0.000000443 15 6 -0.000001728 0.000001217 0.000000507 16 6 0.000000076 0.000001062 0.000000968 17 6 0.000000259 0.000001332 0.000000745 18 6 0.000000052 0.000000527 0.000000043 19 6 0.000000423 -0.000002673 -0.000001189 20 6 -0.000000131 -0.000000302 -0.000000160 21 6 0.000000480 -0.000000304 -0.000000259 22 6 0.000000116 -0.000000959 -0.000000486 23 6 -0.000000208 -0.000001783 -0.000001181 24 6 -0.000000622 -0.000001701 -0.000001672 25 6 -0.000000598 -0.000000918 -0.000000721 26 6 -0.000000393 0.000000690 0.000000252 27 6 -0.000000865 -0.000000025 -0.000000234 28 6 -0.000001157 0.000000075 -0.000000203 29 6 -0.000000886 0.000000738 0.000000393 30 6 -0.000000296 0.000001317 0.000000663 31 6 0.000000003 0.000001182 0.000000754 32 1 0.000002303 -0.000002427 -0.000001014 33 1 0.000001716 -0.000000011 0.000000309 34 1 -0.000000401 -0.000000465 -0.000000085 35 1 -0.000000266 0.000001827 0.000001074 36 1 0.000000416 0.000001482 0.000001049 37 1 0.000000960 0.000000161 0.000000315 38 1 0.000000883 -0.000001127 -0.000000464 39 1 -0.000000974 -0.000002246 -0.000001621 40 1 -0.000000979 -0.000000917 -0.000000792 41 1 -0.000001106 -0.000000610 -0.000000620 42 1 -0.000000995 0.000000755 0.000000247 43 1 -0.000000103 0.000001868 0.000001190 44 1 0.000001283 0.000000935 0.000000847 45 1 0.000001189 0.000000250 0.000000399 46 1 -0.000002078 0.000000846 0.000000064 47 1 -0.000002046 0.000001925 0.000000791 48 1 -0.000001928 0.000001554 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000525 RMS 0.000000090 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -1.17D-10 DEPred=-1.56D-11 R= 7.51D+00 Trust test= 7.51D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00060 0.00265 0.00469 0.00665 Eigenvalues --- 0.00782 0.00990 0.01464 0.01719 0.01830 Eigenvalues --- 0.01871 0.01990 0.02008 0.02061 0.02113 Eigenvalues --- 0.02147 0.02159 0.02169 0.02186 0.02200 Eigenvalues --- 0.02220 0.02241 0.02243 0.02257 0.02266 Eigenvalues --- 0.02286 0.02324 0.02444 0.02490 0.02651 Eigenvalues --- 0.03045 0.03416 0.03878 0.04245 0.04532 Eigenvalues --- 0.04694 0.05109 0.05290 0.05545 0.05777 Eigenvalues --- 0.05812 0.05864 0.06932 0.06962 0.08058 Eigenvalues --- 0.08225 0.08991 0.09890 0.10205 0.12628 Eigenvalues --- 0.13417 0.14182 0.14418 0.15321 0.15779 Eigenvalues --- 0.15920 0.15927 0.15982 0.15997 0.16007 Eigenvalues --- 0.16016 0.16035 0.16067 0.16921 0.18211 Eigenvalues --- 0.18377 0.19522 0.20731 0.20932 0.21826 Eigenvalues --- 0.22151 0.22667 0.23095 0.23350 0.23886 Eigenvalues --- 0.24397 0.24472 0.24786 0.24991 0.25038 Eigenvalues --- 0.25487 0.25771 0.26245 0.26870 0.27620 Eigenvalues --- 0.28622 0.29718 0.30397 0.30788 0.31631 Eigenvalues --- 0.33059 0.33535 0.34471 0.34516 0.34659 Eigenvalues --- 0.34768 0.34918 0.35321 0.35377 0.35484 Eigenvalues --- 0.35517 0.35560 0.35571 0.35600 0.35740 Eigenvalues --- 0.35915 0.36061 0.36233 0.37068 0.38524 Eigenvalues --- 0.39116 0.40726 0.41709 0.42760 0.43197 Eigenvalues --- 0.44085 0.44580 0.45191 0.45932 0.46469 Eigenvalues --- 0.46861 0.47235 0.47265 0.47599 0.48119 Eigenvalues --- 0.49296 0.50040 0.51418 0.52136 0.52945 Eigenvalues --- 0.53464 0.55124 0.56212 0.59348 0.62169 Eigenvalues --- 0.67613 0.70597 1.27720 Eigenvalue 1 is 2.06D-10 Eigenvector: D75 D76 D73 D74 D65 1 -0.38467 -0.37693 -0.33900 -0.33125 0.24354 D67 D63 D66 D68 D14 1 0.21515 0.19468 0.17046 0.14206 0.13905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.76619544D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24490 0.12840 0.15896 0.22475 0.24298 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06781 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00000 0.00000 2.83193 D74 -0.30743 0.00000 0.00000 0.00000 0.00000 -0.30743 D75 -0.32084 0.00000 0.00000 0.00000 0.00000 -0.32084 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.944825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927863 6.677464 2 9 0 -2.006630 10.812449 2.835598 3 9 0 2.412513 9.468882 0.000288 4 8 0 1.072995 8.393395 4.471689 5 7 0 1.117133 11.170063 5.084222 6 7 0 2.152191 10.906954 5.913871 7 7 0 2.698813 12.551866 4.461741 8 7 0 -0.511449 7.358168 6.486303 9 7 0 3.789849 4.281543 11.978327 10 6 0 3.071486 11.760119 5.502089 11 6 0 1.463170 12.146050 4.227223 12 6 0 -0.104857 10.396225 5.145464 13 6 0 -0.064426 9.169051 4.193660 14 6 0 -1.365217 8.319591 4.372332 15 6 0 -1.373917 7.104410 3.433678 16 6 0 -1.499464 7.859425 5.800519 17 6 0 -2.209281 7.235700 8.040676 18 6 0 -0.890993 7.007045 7.765403 19 6 0 2.997832 4.743909 11.268243 20 6 0 0.109624 6.428799 8.681404 21 6 0 -0.108403 6.398273 10.064247 22 6 0 0.832826 5.843361 10.916334 23 6 0 2.017460 5.315867 10.389507 24 6 0 2.251179 5.348585 9.010400 25 6 0 1.300480 5.902326 8.167272 26 6 0 0.062708 9.652299 2.751563 27 6 0 1.188252 9.325194 1.997441 28 6 0 1.313657 9.799298 0.701847 29 6 0 0.353470 10.599914 0.105924 30 6 0 -0.775090 10.932390 0.846875 31 6 0 -0.898894 10.457696 2.141350 32 1 0 4.042808 11.817570 5.972678 33 1 0 0.793140 12.525554 3.469289 34 1 0 0.904154 7.946044 5.320588 35 1 0 -2.219745 8.957264 4.136013 36 1 0 -2.757807 7.022113 8.945897 37 1 0 -1.011539 6.825413 10.485919 38 1 0 0.658256 5.825207 11.985889 39 1 0 3.169829 4.940013 8.605225 40 1 0 1.475242 5.923949 7.098108 41 1 0 1.961448 8.705068 2.430508 42 1 0 0.486041 10.953347 -0.909333 43 1 0 -1.558320 11.555698 0.432436 44 1 0 -0.946322 11.045118 4.900997 45 1 0 -0.210022 10.061578 6.177806 46 1 0 -0.494867 6.482314 3.614818 47 1 0 -2.270632 6.503215 3.600060 48 1 0 -1.365143 7.426832 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904437 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649052 4.244137 4.790032 0.000000 5 N 5.471990 3.865500 5.515289 2.843770 0.000000 6 N 5.994168 5.174987 6.091493 3.092334 1.352365 7 N 7.660708 5.273623 5.430591 4.465004 2.190565 8 N 2.553176 5.243593 7.421123 2.764204 4.375918 9 N 9.348824 12.642840 13.125508 8.979880 10.105633 10 C 7.269422 5.813391 5.996151 4.048521 2.083813 11 C 6.607069 3.969210 5.092687 3.780796 1.344150 12 C 4.096418 3.020838 5.802582 2.419222 1.447700 13 C 4.035568 2.883964 4.879497 1.404516 2.488620 14 C 2.848937 2.997883 5.891255 2.441350 3.846301 15 C 3.717706 3.808881 5.631691 2.954036 5.045707 16 C 1.733226 4.215249 7.178900 2.944225 4.280186 17 C 1.717993 6.318785 9.539178 4.985103 5.940106 18 C 2.539595 6.326826 8.790381 4.077716 5.343409 19 C 8.191563 11.531752 12.232529 7.950905 9.114527 20 C 3.986055 7.607126 9.481939 4.744409 6.036089 21 C 4.704283 8.679953 10.819747 6.054165 7.005182 22 C 6.078599 9.902153 11.610335 6.934969 7.903677 23 C 6.760585 10.171885 11.195511 6.736747 7.951619 24 C 6.292507 9.279597 9.908834 5.590965 7.112703 25 C 4.975486 7.966996 8.980900 4.462567 6.106379 26 C 5.265276 2.373851 3.622808 2.358888 2.976023 27 C 6.429401 3.622389 2.346930 2.646401 3.596778 28 C 7.599784 4.074760 1.344933 4.030656 4.595958 29 C 7.843673 3.614742 2.351606 4.944324 5.068698 30 C 6.923991 2.342241 3.608237 4.795955 4.646730 31 C 5.600113 1.354588 4.065380 3.685127 3.637627 32 H 8.070177 6.888195 6.621453 4.774697 3.125411 33 H 6.765003 3.342904 4.898937 4.261204 2.133151 34 H 4.126560 4.781644 5.735832 0.974299 3.239680 35 H 2.848932 2.275567 6.230874 3.357493 4.114648 36 H 2.453863 7.229570 10.618042 6.047644 6.865361 37 H 4.432327 8.684128 11.342862 6.555517 7.251590 38 H 6.777278 10.756488 12.649444 7.951780 8.741343 39 H 7.114968 9.724702 9.753416 5.780025 7.444767 40 H 4.914970 7.361376 7.988997 3.627402 5.630781 41 H 6.571626 4.511185 2.587052 2.247868 3.719041 42 H 8.877843 4.500863 2.596602 5.987760 6.030584 43 H 7.363395 2.555110 4.506558 5.765374 5.380136 44 H 4.130570 2.333294 6.146808 3.360592 2.075338 45 H 3.542150 3.868070 6.737262 2.709206 2.045973 46 H 4.208277 4.652169 5.516998 2.616228 5.170366 47 H 3.467233 4.384472 6.609492 3.938573 5.954759 48 H 4.613247 3.474531 4.914458 3.348393 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473985 6.432661 0.000000 9 N 9.129930 11.228876 7.624245 0.000000 10 C 1.320060 1.359438 5.760492 9.919012 0.000000 11 C 2.203382 1.321551 5.650343 11.284658 2.088278 12 C 2.438352 3.602059 3.345588 9.962233 3.475132 13 C 3.300428 4.376162 2.955561 9.967156 4.273121 14 C 4.630653 5.868260 2.474293 10.036518 5.726946 15 C 5.748403 6.878867 3.182258 10.375167 6.761328 16 C 4.757612 6.437147 1.302971 8.885009 6.016482 17 C 6.084722 8.072161 2.305148 7.760264 7.402789 18 C 5.281896 7.385521 1.379651 6.862024 6.589046 19 C 8.207772 10.362532 6.482002 1.159868 9.081913 20 C 5.646697 7.874096 2.463316 5.387436 6.877764 21 C 6.531777 8.782667 3.726329 4.831213 7.724919 22 C 7.239152 9.494615 4.871025 3.508717 8.326684 23 C 7.163080 9.378823 5.079505 2.595292 8.156360 24 C 6.363470 8.530998 4.247540 3.509227 7.354517 25 C 5.554235 7.739682 2.868487 4.831981 6.674833 26 C 3.992529 4.275657 4.420518 11.307952 4.589231 27 C 4.332386 4.331972 5.187298 11.481498 4.664546 28 C 5.394000 4.861285 6.538353 12.795942 5.475135 29 C 6.087850 5.318260 7.208761 13.881083 6.152421 30 C 5.851843 5.268582 6.681895 13.747060 6.095268 31 C 4.872666 4.765843 5.351244 12.525785 5.362350 32 H 2.099312 2.151382 6.394633 9.639684 1.080842 33 H 3.231543 2.148777 6.124231 12.220790 3.147861 34 H 3.267502 5.017172 1.925727 8.129040 4.390608 35 H 5.106456 6.100776 3.316512 10.930667 6.141603 36 H 6.956526 8.969979 3.347934 7.718689 8.263726 37 H 6.897230 9.102180 4.065814 5.634881 8.115477 38 H 8.057630 10.296826 5.827832 3.491394 9.115181 39 H 6.624451 8.679322 4.887648 3.492251 7.493529 40 H 5.166334 7.237184 2.525516 5.645480 6.257487 41 H 4.125349 4.412195 4.937493 10.680425 4.472151 42 H 7.023840 6.024953 8.283462 14.883545 6.960010 43 H 6.650931 5.945656 7.440732 14.656870 6.868644 44 H 3.262788 3.968657 4.036819 10.875011 4.124963 45 H 2.522771 4.196157 2.737600 9.113387 3.756318 46 H 5.645352 6.910595 3.002136 9.651449 6.643485 47 H 6.656425 7.875535 3.486555 10.576418 7.732462 48 H 6.074520 6.861003 4.184772 11.331403 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839256 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968061 2.521201 1.506484 2.487518 17 C 7.220862 4.774911 4.810175 3.917143 4.683962 18 C 6.668595 4.355299 4.256152 3.668868 4.359649 19 C 10.330674 8.891782 8.888702 8.909280 9.277099 20 C 7.372840 5.318773 5.261094 4.931364 5.495086 21 C 8.341320 6.338617 6.491759 6.137502 6.787091 22 C 9.212243 7.410180 7.553781 7.333966 7.902538 23 C 9.215876 7.603568 7.587475 7.528030 7.942536 24 C 8.348968 6.779920 6.569548 6.589148 6.879249 25 C 7.384750 5.594768 5.322034 5.229787 5.568152 26 C 3.218332 2.512422 1.526216 2.538104 3.003483 27 C 3.606208 3.567813 2.533172 3.629263 3.682305 28 C 4.237674 4.702578 3.806453 4.778949 4.684909 29 C 4.539502 5.064436 4.351045 5.133809 5.126047 30 C 4.231965 4.383440 3.849075 4.427620 4.658710 31 C 3.575018 3.107889 2.562991 3.125097 3.624953 32 H 3.131939 4.461796 5.200858 6.636541 7.615859 33 H 1.080476 2.854821 3.539244 4.812911 5.838340 34 H 4.375842 2.655591 1.924541 2.487724 3.075449 35 H 4.872426 2.749973 2.166467 1.092105 2.154476 36 H 8.144769 5.732894 5.869191 4.953812 5.683880 37 H 8.579314 6.487930 6.781016 6.303459 7.067054 38 H 10.039813 8.262444 8.510135 8.263331 8.882928 39 H 8.602706 7.243188 6.914266 7.064387 7.216311 40 H 6.852493 5.129404 4.619208 4.608379 4.789493 41 H 3.913671 3.807967 2.725463 3.871172 3.833160 42 H 5.362978 6.109019 5.433900 6.185452 6.093891 43 H 4.886545 5.066513 4.698362 5.102201 5.371724 44 H 2.733436 1.090362 2.190364 2.807749 4.226706 45 H 3.308983 1.090311 2.180513 2.762015 4.198777 46 H 6.023857 4.220626 2.781886 2.169545 1.092036 47 H 6.795307 4.715334 3.510895 2.171498 1.092344 48 H 5.800462 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866641 6.243124 5.748522 10.258707 6.749531 27 C 4.882182 7.240850 6.554881 10.498120 7.363959 28 C 6.137851 8.534725 7.908918 11.833940 8.745472 29 C 6.585747 8.991436 8.551316 12.879550 9.539209 30 C 5.874217 8.214207 7.955363 12.693980 9.079917 31 C 4.527827 6.848388 6.598260 11.451289 7.747350 32 H 6.812733 8.022391 7.120210 8.897845 7.200415 33 H 5.697669 7.608855 7.193528 11.235584 8.050078 34 H 2.452595 4.194871 3.175121 7.071899 3.772054 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753567 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675413 3.403666 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778714 4.023038 2.686531 4.593561 2.150956 41 H 4.904080 7.143389 6.283375 9.740146 6.905386 42 H 7.650929 10.059241 9.629152 13.898186 10.611101 43 H 6.517838 8.773337 8.654939 13.585790 9.854572 44 H 3.356151 5.095519 4.951153 9.787921 6.059447 45 H 2.579629 3.931019 3.509182 8.029973 4.423489 46 H 2.771812 4.805728 4.202335 8.590455 5.102800 47 H 2.697410 4.501040 4.416710 9.468521 5.611703 48 H 3.440360 5.716468 5.412469 10.249629 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042376 8.997993 7.904707 6.702558 27 C 8.678798 9.581030 9.337508 8.131717 7.056588 28 C 10.061996 10.964323 10.698002 9.472056 8.421350 29 C 10.818286 11.820302 11.680842 10.510350 9.378139 30 C 10.293815 11.396386 11.419522 10.343129 9.121280 31 C 8.937343 10.064357 10.147690 9.121942 7.867679 32 H 7.958785 8.392549 8.116806 7.367866 6.879441 33 H 9.047089 10.005586 10.068165 9.183609 8.136067 34 H 5.091480 5.978188 5.818180 4.709138 3.526679 35 H 6.793391 8.061472 8.385694 7.534678 6.162441 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238905 9.026206 8.650751 7.392220 6.418933 42 H 11.896282 12.887150 12.719678 11.529535 10.419256 43 H 11.021482 12.176226 12.282709 11.252644 9.998051 44 H 6.996744 8.149105 8.469478 7.717622 6.493456 45 H 5.341774 6.429194 6.724721 6.024400 4.851697 46 H 6.461544 7.448703 7.319071 6.159417 4.927931 47 H 6.817034 7.974630 8.117518 7.145049 5.828665 48 H 7.844088 8.946226 8.938038 7.824650 6.542574 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559242 5.492079 6.269238 7.036526 7.090101 33 H 3.050288 3.544680 3.919457 3.900464 3.445950 34 H 3.196752 3.609165 4.993497 5.876989 5.634912 35 H 2.758508 4.040211 4.998744 5.055823 4.099583 36 H 7.296778 8.316046 9.604892 10.031243 9.209538 37 H 8.304550 9.118237 10.487068 11.128989 10.480188 38 H 10.013695 10.597165 11.981342 12.807197 12.337562 39 H 8.131740 8.174306 9.461576 10.592661 10.567070 40 H 5.898160 6.137396 7.480414 8.486086 8.320239 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993142 4.928736 4.988025 4.059302 45 H 3.461362 4.469103 5.690036 6.121689 5.431062 46 H 3.332402 3.678419 4.770591 5.476006 5.248162 47 H 4.010131 4.742977 5.666651 5.989811 5.425336 48 H 2.668729 3.205900 3.956614 4.270783 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399121 0.000000 33 H 2.983696 4.162756 0.000000 34 H 4.434742 5.026438 4.940804 0.000000 35 H 2.823938 7.125605 4.717488 3.490635 0.000000 36 H 7.846060 8.836560 8.537584 5.235120 5.212419 37 H 9.101539 8.416495 9.218545 5.621951 6.806310 38 H 10.990889 9.139054 10.837220 6.998904 8.928227 39 H 9.422368 7.415739 9.463980 4.995833 8.072154 40 H 7.124664 6.526388 7.564045 2.752197 5.623872 41 H 3.367027 5.154289 4.127968 3.169629 4.522690 42 H 3.386795 7.794841 4.662454 6.930412 6.063097 43 H 2.135611 7.882606 3.961371 6.556478 4.572288 44 H 2.821873 5.161065 2.695776 3.633810 2.562409 45 H 4.113932 4.605664 3.796522 2.540019 3.070410 46 H 4.258874 7.390193 6.180687 2.647531 3.061409 47 H 4.432541 8.586687 6.758133 3.888604 2.512407 48 H 3.076590 7.833218 5.640903 3.742592 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747525 4.298136 4.956574 2.472075 0.000000 41 H 8.219124 8.789846 10.064653 7.332323 5.455045 42 H 11.095167 12.212058 13.878554 11.571073 9.507496 43 H 9.719629 11.124166 13.085641 11.528970 9.238521 44 H 5.985588 7.000108 8.945269 8.242348 6.075989 45 H 4.836516 5.447479 7.241173 6.598953 4.561473 46 H 5.816588 6.899036 8.475631 6.380663 4.040596 47 H 5.393011 7.007437 8.908435 7.556050 5.157854 48 H 6.714289 8.125815 9.936717 8.085660 5.700149 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984983 4.539082 0.000000 45 H 4.538462 7.176859 6.087657 1.771928 0.000000 46 H 3.518055 6.435857 6.082574 4.762063 4.411482 47 H 4.911874 6.909237 6.005731 4.906640 4.853126 48 H 3.563948 5.171993 4.573547 4.424021 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721277905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296713614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000001 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 9.10D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001922 0.000001316 2 9 0.000000433 0.000001860 0.000001344 3 9 -0.000001561 -0.000000562 -0.000000728 4 8 -0.000000421 -0.000000404 -0.000000124 5 7 0.000001527 -0.000000441 0.000000120 6 7 0.000001767 -0.000001336 -0.000000504 7 7 0.000002175 -0.000001349 -0.000000446 8 7 -0.000000409 0.000000345 0.000000137 9 7 -0.000000123 -0.000003073 -0.000002001 10 6 0.000002022 -0.000001745 -0.000000564 11 6 0.000001703 -0.000000610 0.000000065 12 6 0.000001151 0.000000367 0.000000379 13 6 -0.000000082 0.000000492 0.000000245 14 6 -0.000000557 0.000001301 0.000000607 15 6 -0.000001771 0.000001399 0.000000492 16 6 -0.000000141 0.000001020 0.000000680 17 6 0.000000216 0.000001315 0.000000905 18 6 -0.000000035 0.000000472 0.000000269 19 6 0.000000126 -0.000002626 -0.000001412 20 6 -0.000000092 -0.000000270 -0.000000189 21 6 0.000000456 -0.000000352 -0.000000172 22 6 0.000000275 -0.000000981 -0.000000480 23 6 -0.000000095 -0.000001728 -0.000001137 24 6 -0.000000602 -0.000001665 -0.000001463 25 6 -0.000000552 -0.000000962 -0.000000772 26 6 -0.000000407 0.000000609 0.000000199 27 6 -0.000000832 -0.000000060 -0.000000329 28 6 -0.000001159 0.000000030 -0.000000182 29 6 -0.000000840 0.000000767 0.000000273 30 6 -0.000000256 0.000001370 0.000000729 31 6 -0.000000111 0.000001142 0.000000703 32 1 0.000002314 -0.000002450 -0.000001045 33 1 0.000001767 0.000000026 0.000000370 34 1 -0.000000459 -0.000000338 -0.000000306 35 1 -0.000000257 0.000001784 0.000001068 36 1 0.000000458 0.000001491 0.000001054 37 1 0.000000963 0.000000125 0.000000313 38 1 0.000000904 -0.000001123 -0.000000479 39 1 -0.000000978 -0.000002248 -0.000001625 40 1 -0.000000991 -0.000000958 -0.000000790 41 1 -0.000001128 -0.000000594 -0.000000649 42 1 -0.000000995 0.000000794 0.000000291 43 1 -0.000000095 0.000001915 0.000001205 44 1 0.000001333 0.000000832 0.000000869 45 1 0.000001242 0.000000276 0.000000410 46 1 -0.000001998 0.000000778 0.000000062 47 1 -0.000002012 0.000001934 0.000000764 48 1 -0.000001916 0.000001511 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000310 RMS 0.000000061 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 9.05D-11 DEPred=-4.94D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00251 0.00335 0.00541 0.00723 Eigenvalues --- 0.00883 0.01132 0.01535 0.01746 0.01786 Eigenvalues --- 0.01823 0.01877 0.01998 0.02037 0.02099 Eigenvalues --- 0.02141 0.02162 0.02169 0.02185 0.02209 Eigenvalues --- 0.02226 0.02243 0.02256 0.02257 0.02277 Eigenvalues --- 0.02330 0.02361 0.02443 0.02677 0.02778 Eigenvalues --- 0.03249 0.03584 0.04000 0.04346 0.04803 Eigenvalues --- 0.04916 0.05405 0.05544 0.05606 0.05762 Eigenvalues --- 0.06005 0.06507 0.07065 0.07214 0.08357 Eigenvalues --- 0.08454 0.08916 0.09771 0.11726 0.12908 Eigenvalues --- 0.13190 0.14258 0.15233 0.15553 0.15697 Eigenvalues --- 0.15861 0.15898 0.15993 0.15995 0.16005 Eigenvalues --- 0.16012 0.16024 0.16085 0.17320 0.17856 Eigenvalues --- 0.19255 0.19844 0.20336 0.21936 0.22295 Eigenvalues --- 0.22728 0.23239 0.23248 0.23569 0.23874 Eigenvalues --- 0.24201 0.24714 0.24876 0.25046 0.25592 Eigenvalues --- 0.25772 0.26079 0.26862 0.27747 0.28663 Eigenvalues --- 0.29379 0.29502 0.29839 0.30935 0.32724 Eigenvalues --- 0.33116 0.33908 0.34196 0.34499 0.34593 Eigenvalues --- 0.34776 0.34833 0.35110 0.35347 0.35468 Eigenvalues --- 0.35503 0.35547 0.35573 0.35614 0.35732 Eigenvalues --- 0.35970 0.35990 0.36106 0.37008 0.37886 Eigenvalues --- 0.39359 0.40569 0.42086 0.42640 0.43136 Eigenvalues --- 0.43552 0.44651 0.45551 0.46035 0.46757 Eigenvalues --- 0.46862 0.47419 0.47520 0.47767 0.48150 Eigenvalues --- 0.49854 0.50218 0.51129 0.52956 0.53345 Eigenvalues --- 0.53793 0.55833 0.58105 0.60659 0.61803 Eigenvalues --- 0.66819 0.75762 1.27643 Eigenvalue 1 is 1.28D-08 Eigenvector: D19 D18 D75 D73 D12 1 -0.29201 -0.28266 -0.22630 -0.21790 0.21399 D17 D13 D34 D37 D35 1 -0.19475 0.18738 0.18593 0.18295 0.17863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.60133497D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30792 0.17081 0.09807 0.21578 0.20742 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.169278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927870 6.677467 2 9 0 -2.006630 10.812445 2.835597 3 9 0 2.412513 9.468884 0.000285 4 8 0 1.072994 8.393394 4.471688 5 7 0 1.117132 11.170062 5.084221 6 7 0 2.152187 10.906950 5.913873 7 7 0 2.698813 12.551865 4.461746 8 7 0 -0.511449 7.358168 6.486303 9 7 0 3.789846 4.281535 11.978325 10 6 0 3.071484 11.760115 5.502094 11 6 0 1.463171 12.146049 4.227224 12 6 0 -0.104859 10.396226 5.145460 13 6 0 -0.064426 9.169051 4.193658 14 6 0 -1.365217 8.319591 4.372331 15 6 0 -1.373916 7.104409 3.433678 16 6 0 -1.499463 7.859427 5.800520 17 6 0 -2.209277 7.235709 8.040679 18 6 0 -0.890990 7.007049 7.765404 19 6 0 2.997829 4.743904 11.268243 20 6 0 0.109626 6.428802 8.681405 21 6 0 -0.108403 6.398269 10.064247 22 6 0 0.832824 5.843355 10.916334 23 6 0 2.017460 5.315865 10.389507 24 6 0 2.251182 5.348590 9.010402 25 6 0 1.300484 5.902332 8.167274 26 6 0 0.062708 9.652297 2.751561 27 6 0 1.188252 9.325194 1.997438 28 6 0 1.313656 9.799298 0.701844 29 6 0 0.353468 10.599913 0.105921 30 6 0 -0.775091 10.932389 0.846874 31 6 0 -0.898895 10.457694 2.141348 32 1 0 4.042804 11.817565 5.972685 33 1 0 0.793144 12.525556 3.469289 34 1 0 0.904153 7.946046 5.320588 35 1 0 -2.219746 8.957264 4.136011 36 1 0 -2.757801 7.022126 8.945903 37 1 0 -1.011541 6.825405 10.485919 38 1 0 0.658251 5.825194 11.985889 39 1 0 3.169833 4.940021 8.605228 40 1 0 1.475249 5.923959 7.098110 41 1 0 1.961449 8.705070 2.430505 42 1 0 0.486038 10.953347 -0.909336 43 1 0 -1.558323 11.555696 0.432436 44 1 0 -0.946321 11.045119 4.900987 45 1 0 -0.210029 10.061582 6.177802 46 1 0 -0.494866 6.482314 3.614819 47 1 0 -2.270630 6.503213 3.600061 48 1 0 -1.365142 7.426828 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649050 4.244135 4.790035 0.000000 5 N 5.471983 3.865499 5.515290 2.843770 0.000000 6 N 5.994157 5.174986 6.091496 3.092332 1.352365 7 N 7.660701 5.273627 5.430596 4.465004 2.190564 8 N 2.553176 5.243591 7.421125 2.764204 4.375916 9 N 9.348824 12.642840 13.125513 8.979882 10.105637 10 C 7.269412 5.813392 5.996156 4.048519 2.083812 11 C 6.607064 3.969213 5.092689 3.780796 1.344149 12 C 4.096414 3.020834 5.802581 2.419223 1.447699 13 C 4.035566 2.883961 4.879498 1.404517 2.488619 14 C 2.848938 2.997880 5.891256 2.441350 3.846300 15 C 3.717709 3.808879 5.631694 2.954034 5.045706 16 C 1.733227 4.215246 7.178902 2.944223 4.280182 17 C 1.717993 6.318781 9.539180 4.985101 5.940099 18 C 2.539595 6.326823 8.790383 4.077714 5.343405 19 C 8.191563 11.531753 12.232535 7.950907 9.114530 20 C 3.986056 7.607124 9.481942 4.744409 6.036088 21 C 4.704284 8.679954 10.819752 6.054167 7.005184 22 C 6.078599 9.902155 11.610341 6.934973 7.903682 23 C 6.760586 10.171885 11.195516 6.736749 7.951621 24 C 6.292509 9.279596 9.908838 5.590965 7.112701 25 C 4.975488 7.966994 8.980902 4.462566 6.106375 26 C 5.265276 2.373851 3.622808 2.358888 2.976025 27 C 6.429402 3.622389 2.346930 2.646403 3.596779 28 C 7.599785 4.074760 1.344933 4.030658 4.595959 29 C 7.843673 3.614742 2.351606 4.944326 5.068700 30 C 6.923989 2.342241 3.608238 4.795956 4.646731 31 C 5.600111 1.354588 4.065380 3.685127 3.637627 32 H 8.070166 6.888196 6.621459 4.774695 3.125410 33 H 6.765002 3.342910 4.898938 4.261206 2.133152 34 H 4.126557 4.781640 5.735836 0.974299 3.239677 35 H 2.848932 2.275565 6.230875 3.357493 4.114648 36 H 2.453864 7.229565 10.618044 6.047641 6.865353 37 H 4.432327 8.684130 11.342868 6.555521 7.251595 38 H 6.777278 10.756491 12.649451 7.951784 8.741350 39 H 7.114970 9.724700 9.753419 5.780024 7.444763 40 H 4.914973 7.361372 7.988997 3.627397 5.630772 41 H 6.571628 4.511184 2.587052 2.247871 3.719041 42 H 8.877843 4.500863 2.596602 5.987762 6.030586 43 H 7.363392 2.555109 4.506559 5.765374 5.380137 44 H 4.130570 2.333287 6.146801 3.360591 2.075337 45 H 3.542141 3.868062 6.737265 2.709210 2.045973 46 H 4.208280 4.652166 5.517001 2.616225 5.170363 47 H 3.467239 4.384470 6.609495 3.938571 5.954758 48 H 4.613251 3.474531 4.914461 3.348392 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473979 6.432658 0.000000 9 N 9.129931 11.228877 7.624246 0.000000 10 C 1.320060 1.359439 5.760487 9.919011 0.000000 11 C 2.203382 1.321551 5.650342 11.284661 2.088278 12 C 2.438351 3.602058 3.345590 9.962240 3.475131 13 C 3.300425 4.376162 2.955562 9.967160 4.273119 14 C 4.630649 5.868260 2.474294 10.036519 5.726943 15 C 5.748399 6.878868 3.182258 10.375166 6.761326 16 C 4.757605 6.437143 1.302971 8.885009 6.016476 17 C 6.084710 8.072151 2.305147 7.760263 7.402777 18 C 5.281887 7.385515 1.379651 6.862023 6.589037 19 C 8.207773 10.362531 6.482003 1.159868 9.081912 20 C 5.646690 7.874091 2.463317 5.387436 6.877756 21 C 6.531775 8.782666 3.726330 4.831212 7.724915 22 C 7.239153 9.494615 4.871027 3.508716 8.326683 23 C 7.163078 9.378821 5.079506 2.595291 8.156355 24 C 6.363463 8.530991 4.247542 3.509225 7.354507 25 C 5.554225 7.739673 2.868488 4.831979 6.674822 26 C 3.992530 4.275661 4.420519 11.307955 4.589233 27 C 4.332387 4.331975 5.187300 11.481502 4.664549 28 C 5.394003 4.861290 6.538355 12.795947 5.475140 29 C 6.087853 5.318267 7.208762 13.881087 6.152427 30 C 5.851845 5.268588 6.681895 13.747062 6.095272 31 C 4.872666 4.765847 5.351244 12.525788 5.362352 32 H 2.099312 2.151382 6.394626 9.639681 1.080843 33 H 3.231543 2.148776 6.124233 12.220794 3.147861 34 H 3.267496 5.017169 1.925725 8.129043 4.390603 35 H 5.106454 6.100777 3.316513 10.930669 6.141601 36 H 6.956512 8.969968 3.347933 7.718686 8.263711 37 H 6.897231 9.102182 4.065816 5.634880 8.115477 38 H 8.057634 10.296830 5.827834 3.491394 9.115184 39 H 6.624443 8.679312 4.887649 3.492250 7.493517 40 H 5.166320 7.237172 2.525516 5.645478 6.257472 41 H 4.125349 4.412196 4.937496 10.680429 4.472151 42 H 7.023844 6.024961 8.283463 14.883549 6.960017 43 H 6.650932 5.945662 7.440732 14.656872 6.868648 44 H 3.262788 3.968655 4.036824 10.875021 4.124961 45 H 2.522771 4.196156 2.737603 9.113398 3.756318 46 H 5.645347 6.910594 3.002136 9.651447 6.643481 47 H 6.656421 7.875535 3.486554 10.576414 7.732459 48 H 6.074518 6.861007 4.184772 11.331402 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760527 2.549243 1.563829 0.000000 15 C 5.839257 3.921322 2.560289 1.535518 0.000000 16 C 5.443124 2.968059 2.521200 1.506484 2.487519 17 C 7.220856 4.774908 4.810173 3.917144 4.683965 18 C 6.668592 4.355299 4.256152 3.668869 4.359650 19 C 10.330676 8.891788 8.888705 8.909282 9.277098 20 C 7.372837 5.318775 5.261096 4.931365 5.495087 21 C 8.341322 6.338623 6.491763 6.137505 6.787091 22 C 9.212246 7.410187 7.553786 7.333969 7.902538 23 C 9.215877 7.603574 7.587479 7.528033 7.942536 24 C 8.348964 6.779922 6.569550 6.589149 6.879251 25 C 7.384745 5.594769 5.322035 5.229789 5.568154 26 C 3.218335 2.512422 1.526216 2.538104 3.003483 27 C 3.606210 3.567813 2.533173 3.629264 3.682306 28 C 4.237676 4.702577 3.806453 4.778950 4.684911 29 C 4.539506 5.064435 4.351045 5.133809 5.126048 30 C 4.231969 4.383437 3.849074 4.427619 4.658710 31 C 3.575022 3.107887 2.562990 3.125096 3.624953 32 H 3.131939 4.461795 5.200856 6.636538 7.615856 33 H 1.080476 2.854821 3.539246 4.812914 5.838344 34 H 4.375840 2.655590 1.924540 2.487723 3.075448 35 H 4.872428 2.749972 2.166467 1.092105 2.154477 36 H 8.144761 5.732890 5.869190 4.953813 5.683883 37 H 8.579319 6.487938 6.781021 6.303462 7.067055 38 H 10.039820 8.262454 8.510141 8.263335 8.882928 39 H 8.602701 7.243189 6.914266 7.064389 7.216312 40 H 6.852484 5.129401 4.619205 4.608380 4.789495 41 H 3.913671 3.807968 2.725464 3.871174 3.833162 42 H 5.362983 6.109018 5.433900 6.185452 6.093892 43 H 4.886549 5.066510 4.698361 5.102199 5.371724 44 H 2.733433 1.090361 2.190362 2.807749 4.226705 45 H 3.308981 1.090311 2.180514 2.762013 4.198776 46 H 6.023856 4.220625 2.781885 2.169545 1.092037 47 H 6.795308 4.715334 3.510895 2.171498 1.092344 48 H 5.800465 4.242358 2.824888 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596576 2.537507 1.474673 4.227568 0.000000 21 C 4.716928 3.034766 2.503545 3.719571 1.400258 22 C 5.972911 4.411623 3.775458 2.453544 2.420883 23 C 6.316428 5.202701 4.266744 1.435423 2.792144 24 C 5.538501 4.939360 3.764805 2.453767 2.421024 25 C 4.155894 3.756640 2.486858 3.720073 1.399873 26 C 3.866641 6.243124 5.748522 10.258710 6.749532 27 C 4.882183 7.240850 6.554882 10.498124 7.363962 28 C 6.137852 8.534726 7.908919 11.833944 8.745474 29 C 6.585747 8.991435 8.551317 12.879554 9.539211 30 C 5.874216 8.214205 7.955362 12.693983 9.079917 31 C 4.527826 6.848387 6.598259 11.451291 7.747350 32 H 6.812726 8.022377 7.120199 8.897841 7.200404 33 H 5.697670 7.608852 7.193527 11.235588 8.050078 34 H 2.452592 4.194868 3.175119 7.071902 3.772054 35 H 2.120057 4.267352 4.329136 9.790006 5.699096 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822887 2.753565 2.729236 4.584728 2.161153 38 H 6.859492 5.077101 4.648594 2.675412 3.403667 39 H 6.179939 5.875689 4.633379 2.675761 3.403989 40 H 3.778715 4.023040 2.686532 4.593559 2.150956 41 H 4.904082 7.143391 6.283378 9.740150 6.905389 42 H 7.650929 10.059241 9.629153 13.898190 10.611103 43 H 6.517836 8.773334 8.654937 13.585792 9.854572 44 H 3.356153 5.095521 4.951157 9.787930 6.059453 45 H 2.579626 3.931013 3.509182 8.029984 4.423494 46 H 2.771812 4.805731 4.202335 8.590453 5.102800 47 H 2.697412 4.501044 4.416711 9.468518 5.611703 48 H 3.440361 5.716471 5.412471 10.249628 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789276 2.426748 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042381 8.997996 7.904708 6.702558 27 C 8.678802 9.581035 9.337512 8.131719 7.056589 28 C 10.062000 10.964328 10.698006 9.472058 8.421351 29 C 10.818290 11.820307 11.680846 10.510351 9.378140 30 C 10.293818 11.396389 11.419524 10.343130 9.121280 31 C 8.937345 10.064361 10.147692 9.121942 7.867679 32 H 7.958779 8.392545 8.116800 7.367854 6.879427 33 H 9.047094 10.005592 10.068168 9.183608 8.136065 34 H 5.091482 5.978191 5.818182 4.709140 3.526679 35 H 6.793394 8.061476 8.385696 7.534680 6.162443 36 H 2.942652 4.262006 5.272422 5.281552 4.281341 37 H 1.084394 2.133392 3.385683 3.873434 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147629 40 H 3.395717 3.872730 3.390733 2.142425 1.083569 41 H 8.238910 9.026212 8.650755 7.392222 6.418935 42 H 11.896286 12.887154 12.719682 11.529538 10.419257 43 H 11.021484 12.176229 12.282710 11.252644 9.998051 44 H 6.996755 8.149117 8.469486 7.717627 6.493460 45 H 5.341783 6.429204 6.724730 6.024406 4.851702 46 H 6.461544 7.448702 7.319070 6.159418 4.927931 47 H 6.817033 7.974628 8.117517 7.145049 5.828666 48 H 7.844089 8.946227 8.938039 7.824651 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559244 5.492082 6.269243 7.036533 7.090106 33 H 3.050293 3.544683 3.919460 3.900469 3.445955 34 H 3.196752 3.609167 4.993499 5.876990 5.634911 35 H 2.758509 4.040213 4.998745 5.055823 4.099582 36 H 7.296777 8.316046 9.604892 10.031243 9.209537 37 H 8.304555 9.118242 10.487073 11.128994 10.480192 38 H 10.013701 10.597171 11.981349 12.807203 12.337567 39 H 8.131740 8.174306 9.461577 10.592662 10.567070 40 H 5.898158 6.137395 7.480413 8.486085 8.320238 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147716 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928729 4.988017 4.059294 45 H 3.461363 4.469105 5.690037 6.121688 5.431059 46 H 3.332401 3.678419 4.770592 5.476006 5.248162 47 H 4.010131 4.742978 5.666652 5.989812 5.425336 48 H 2.668729 3.205902 3.956616 4.270784 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399124 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434740 5.026432 4.940804 0.000000 35 H 2.823937 7.125604 4.717492 3.490634 0.000000 36 H 7.846058 8.836543 8.537579 5.235116 5.212420 37 H 9.101543 8.416492 9.218552 5.621954 6.806314 38 H 10.990894 9.139055 10.837228 6.998908 8.928231 39 H 9.422367 7.415724 9.463977 4.995834 8.072156 40 H 7.124661 6.526370 7.564039 2.752194 5.623873 41 H 3.367027 5.154290 4.127969 3.169633 4.522692 42 H 3.386795 7.794849 4.662458 6.930413 6.063097 43 H 2.135611 7.882611 3.961376 6.556477 4.572286 44 H 2.821866 5.161064 2.695773 3.633810 2.562409 45 H 4.113928 4.605664 3.796521 2.540021 3.070405 46 H 4.258873 7.390188 6.180689 2.647529 3.061410 47 H 4.432541 8.586683 6.758138 3.888602 2.512408 48 H 3.076592 7.833218 5.640909 3.742592 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291905 4.957375 4.303539 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789852 10.064659 7.332325 5.455044 42 H 11.095167 12.212063 13.878560 11.571075 9.507495 43 H 9.719626 11.124169 13.085646 11.528970 9.238519 44 H 5.985589 7.000122 8.945284 8.242351 6.075988 45 H 4.836509 5.447489 7.241185 6.598958 4.561474 46 H 5.816591 6.899036 8.475630 6.380664 4.040598 47 H 5.393016 7.007436 8.908432 7.556051 5.157857 48 H 6.714292 8.125817 9.936718 8.085662 5.700150 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984976 4.539073 0.000000 45 H 4.538466 7.176857 6.087652 1.771928 0.000000 46 H 3.518057 6.435859 6.082573 4.762062 4.411482 47 H 4.911876 6.909238 6.005732 4.906640 4.853124 48 H 3.563951 5.171995 4.573549 4.424020 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722350402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297786193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000009 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3643 3583. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3643 3583. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001836 0.000001498 2 9 0.000000317 0.000002001 0.000001254 3 9 -0.000001702 -0.000000578 -0.000000637 4 8 -0.000000496 -0.000000041 -0.000000335 5 7 0.000001096 -0.000000851 0.000000262 6 7 0.000001777 -0.000001023 -0.000000576 7 7 0.000002346 -0.000001516 -0.000000338 8 7 0.000000052 0.000000417 -0.000000095 9 7 -0.000000215 -0.000003084 -0.000002026 10 6 0.000002338 -0.000001531 -0.000000697 11 6 0.000002093 -0.000000342 0.000000127 12 6 0.000001052 0.000000347 0.000000336 13 6 0.000000032 0.000000269 0.000000230 14 6 -0.000000623 0.000001111 0.000000664 15 6 -0.000001664 0.000001225 0.000000637 16 6 -0.000000414 0.000000974 0.000000652 17 6 0.000000062 0.000001190 0.000000817 18 6 -0.000000129 0.000000583 0.000000396 19 6 0.000000653 -0.000002692 -0.000001085 20 6 -0.000000066 -0.000000326 -0.000000267 21 6 0.000000435 -0.000000401 -0.000000240 22 6 -0.000000027 -0.000000764 -0.000000457 23 6 -0.000000266 -0.000001791 -0.000001293 24 6 -0.000000627 -0.000001843 -0.000001738 25 6 -0.000000682 -0.000000694 -0.000000667 26 6 -0.000000278 0.000000776 0.000000339 27 6 -0.000000898 -0.000000039 -0.000000206 28 6 -0.000001018 0.000000021 -0.000000459 29 6 -0.000000821 0.000000829 0.000000531 30 6 -0.000000329 0.000001360 0.000000627 31 6 -0.000000164 0.000001053 0.000000556 32 1 0.000002266 -0.000002440 -0.000001039 33 1 0.000001665 -0.000000072 0.000000349 34 1 -0.000000351 -0.000000559 -0.000000107 35 1 -0.000000173 0.000001700 0.000001091 36 1 0.000000307 0.000001468 0.000001020 37 1 0.000001025 0.000000164 0.000000328 38 1 0.000000906 -0.000001063 -0.000000477 39 1 -0.000000997 -0.000002252 -0.000001636 40 1 -0.000001005 -0.000000997 -0.000000869 41 1 -0.000001108 -0.000000656 -0.000000631 42 1 -0.000000994 0.000000765 0.000000256 43 1 -0.000000054 0.000001878 0.000001171 44 1 0.000001197 0.000000910 0.000000938 45 1 0.000001318 0.000000231 0.000000368 46 1 -0.000002133 0.000000873 0.000000054 47 1 -0.000002060 0.000001932 0.000000796 48 1 -0.000001936 0.000001641 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003084 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000758 RMS 0.000000122 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -5.73D-11 DEPred=-2.17D-12 R= 2.64D+01 Trust test= 2.64D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00242 0.00464 0.00531 0.00718 Eigenvalues --- 0.00812 0.01030 0.01476 0.01650 0.01774 Eigenvalues --- 0.01845 0.01922 0.01964 0.02029 0.02114 Eigenvalues --- 0.02134 0.02139 0.02165 0.02166 0.02188 Eigenvalues --- 0.02209 0.02240 0.02250 0.02255 0.02268 Eigenvalues --- 0.02292 0.02352 0.02441 0.02583 0.02697 Eigenvalues --- 0.03041 0.03284 0.03671 0.04045 0.04355 Eigenvalues --- 0.04962 0.05085 0.05388 0.05526 0.05676 Eigenvalues --- 0.05823 0.05974 0.06476 0.07242 0.08082 Eigenvalues --- 0.08294 0.08531 0.09090 0.10557 0.11510 Eigenvalues --- 0.13447 0.13806 0.14990 0.15381 0.15734 Eigenvalues --- 0.15902 0.15930 0.15984 0.16001 0.16005 Eigenvalues --- 0.16018 0.16045 0.16131 0.16540 0.17877 Eigenvalues --- 0.18483 0.19247 0.19941 0.21123 0.22019 Eigenvalues --- 0.22465 0.22714 0.23231 0.23607 0.23806 Eigenvalues --- 0.24437 0.24608 0.24657 0.24974 0.25144 Eigenvalues --- 0.25503 0.25739 0.26748 0.27597 0.27863 Eigenvalues --- 0.28432 0.29820 0.30109 0.30830 0.32425 Eigenvalues --- 0.32791 0.33297 0.33964 0.34442 0.34577 Eigenvalues --- 0.34648 0.34791 0.34850 0.35327 0.35428 Eigenvalues --- 0.35501 0.35547 0.35566 0.35610 0.35623 Eigenvalues --- 0.35842 0.35893 0.36093 0.36243 0.36996 Eigenvalues --- 0.39427 0.39848 0.40858 0.42609 0.43018 Eigenvalues --- 0.43527 0.45034 0.45401 0.45779 0.46043 Eigenvalues --- 0.46835 0.47035 0.47303 0.47939 0.48178 Eigenvalues --- 0.48359 0.50054 0.51008 0.51908 0.52255 Eigenvalues --- 0.53111 0.54133 0.55570 0.57190 0.59862 Eigenvalues --- 0.63761 0.66103 1.27203 Eigenvalue 1 is 2.35D-08 Eigenvector: D64 D66 D14 D68 D15 1 0.29646 0.29139 0.27551 0.26106 0.25256 D16 D63 D65 D13 D5 1 0.22506 0.19355 0.18847 0.18566 -0.16361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-8.07832425D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03219 0.16174 0.50714 0.25433 0.04460 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.314571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927856 6.677461 2 9 0 -2.006631 10.812447 2.835600 3 9 0 2.412512 9.468890 0.000286 4 8 0 1.072994 8.393394 4.471690 5 7 0 1.117134 11.170057 5.084224 6 7 0 2.152193 10.906940 5.913870 7 7 0 2.698819 12.551855 4.461746 8 7 0 -0.511450 7.358167 6.486302 9 7 0 3.789851 4.281551 11.978328 10 6 0 3.071490 11.760103 5.502091 11 6 0 1.463174 12.146044 4.227228 12 6 0 -0.104858 10.396223 5.145464 13 6 0 -0.064426 9.169050 4.193660 14 6 0 -1.365218 8.319591 4.372331 15 6 0 -1.373918 7.104411 3.433674 16 6 0 -1.499466 7.859421 5.800517 17 6 0 -2.209283 7.235696 8.040674 18 6 0 -0.890994 7.007045 7.765402 19 6 0 2.997834 4.743918 11.268244 20 6 0 0.109624 6.428803 8.681404 21 6 0 -0.108404 6.398275 10.064247 22 6 0 0.832826 5.843365 10.916335 23 6 0 2.017461 5.315874 10.389508 24 6 0 2.251181 5.348593 9.010401 25 6 0 1.300482 5.902333 8.167273 26 6 0 0.062708 9.652300 2.751562 27 6 0 1.188253 9.325198 1.997440 28 6 0 1.313656 9.799303 0.701846 29 6 0 0.353467 10.599918 0.105924 30 6 0 -0.775093 10.932392 0.846876 31 6 0 -0.898896 10.457695 2.141350 32 1 0 4.042813 11.817548 5.972678 33 1 0 0.793146 12.525555 3.469295 34 1 0 0.904153 7.946045 5.320590 35 1 0 -2.219746 8.957263 4.136012 36 1 0 -2.757808 7.022108 8.945896 37 1 0 -1.011541 6.825412 10.485918 38 1 0 0.658255 5.825210 11.985890 39 1 0 3.169832 4.940022 8.605227 40 1 0 1.475245 5.923956 7.098109 41 1 0 1.961450 8.705074 2.430506 42 1 0 0.486037 10.953353 -0.909333 43 1 0 -1.558324 11.555698 0.432439 44 1 0 -0.946322 11.045116 4.900997 45 1 0 -0.210025 10.061575 6.177805 46 1 0 -0.494867 6.482316 3.614812 47 1 0 -2.270632 6.503215 3.600056 48 1 0 -1.365144 7.426834 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904437 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649052 4.244137 4.790037 0.000000 5 N 5.471992 3.865501 5.515288 2.843766 0.000000 6 N 5.994168 5.174987 6.091489 3.092324 1.352365 7 N 7.660711 5.273628 5.430587 4.464999 2.190564 8 N 2.553176 5.243590 7.421126 2.764203 4.375913 9 N 9.348824 12.642835 13.125511 8.979876 10.105623 10 C 7.269423 5.813393 5.996146 4.048512 2.083813 11 C 6.607073 3.969214 5.092685 3.780793 1.344149 12 C 4.096422 3.020837 5.802582 2.419221 1.447699 13 C 4.035570 2.883962 4.879499 1.404517 2.488618 14 C 2.848938 2.997880 5.891257 2.441351 3.846300 15 C 3.717706 3.808877 5.631693 2.954036 5.045704 16 C 1.733227 4.215248 7.178903 2.944224 4.280185 17 C 1.717993 6.318783 9.539182 4.985103 5.940105 18 C 2.539594 6.326822 8.790385 4.077714 5.343404 19 C 8.191563 11.531748 12.232532 7.950901 9.114517 20 C 3.986055 7.607121 9.481942 4.744406 6.036081 21 C 4.704283 8.679949 10.819750 6.054163 7.005175 22 C 6.078599 9.902149 11.610338 6.934967 7.903670 23 C 6.760585 10.171880 11.195514 6.736743 7.951609 24 C 6.292507 9.279592 9.908837 5.590960 7.112692 25 C 4.975486 7.966991 8.980903 4.462563 6.106368 26 C 5.265279 2.373851 3.622808 2.358890 2.976022 27 C 6.429405 3.622389 2.346930 2.646405 3.596776 28 C 7.599787 4.074760 1.344933 4.030661 4.595957 29 C 7.843674 3.614742 2.351606 4.944328 5.068699 30 C 6.923991 2.342241 3.608237 4.795958 4.646732 31 C 5.600113 1.354588 4.065380 3.685129 3.637628 32 H 8.070177 6.888197 6.621446 4.774686 3.125411 33 H 6.765009 3.342912 4.898936 4.261205 2.133151 34 H 4.126559 4.781642 5.735838 0.974299 3.239674 35 H 2.848933 2.275565 6.230876 3.357494 4.114648 36 H 2.453864 7.229568 10.618046 6.047643 6.865361 37 H 4.432328 8.684125 11.342866 6.555516 7.251586 38 H 6.777278 10.756484 12.649447 7.951778 8.741336 39 H 7.114967 9.724697 9.753419 5.780020 7.444754 40 H 4.914969 7.361371 7.989000 3.627396 5.630769 41 H 6.571631 4.511184 2.587052 2.247873 3.719036 42 H 8.877844 4.500863 2.596602 5.987764 6.030586 43 H 7.363394 2.555109 4.506559 5.765376 5.380139 44 H 4.130575 2.333293 6.146806 3.360591 2.075339 45 H 3.542152 3.868067 6.737264 2.709206 2.045972 46 H 4.208277 4.652165 5.516999 2.616227 5.170361 47 H 3.467232 4.384469 6.609494 3.938572 5.954757 48 H 4.613247 3.474527 4.914460 3.348394 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473976 6.432655 0.000000 9 N 9.129915 11.228860 7.624244 0.000000 10 C 1.320060 1.359439 5.760484 9.918994 0.000000 11 C 2.203381 1.321552 5.650339 11.284646 2.088278 12 C 2.438351 3.602058 3.345586 9.962229 3.475132 13 C 3.300422 4.376159 2.955560 9.967154 4.273116 14 C 4.630648 5.868258 2.474294 10.036518 5.726942 15 C 5.748396 6.878864 3.182260 10.375170 6.761322 16 C 4.757608 6.437146 1.302970 8.885008 6.016479 17 C 6.084718 8.072158 2.305148 7.760264 7.402785 18 C 5.281887 7.385514 1.379651 6.862024 6.589038 19 C 8.207757 10.362515 6.482001 1.159868 9.081894 20 C 5.646684 7.874085 2.463315 5.387436 6.877750 21 C 6.531767 8.782657 3.726329 4.831213 7.724908 22 C 7.239141 9.494603 4.871025 3.508717 8.326670 23 C 7.163065 9.378808 5.079504 2.595292 8.156342 24 C 6.363452 8.530981 4.247540 3.509227 7.354496 25 C 5.554217 7.739666 2.868486 4.831980 6.674814 26 C 3.992525 4.275655 4.420518 11.307950 4.589228 27 C 4.332380 4.331967 5.187300 11.481499 4.664539 28 C 5.393997 4.861283 6.538355 12.795944 5.475132 29 C 6.087850 5.318263 7.208762 13.881083 6.152422 30 C 5.851844 5.268587 6.681895 13.747058 6.095271 31 C 4.872666 4.765847 5.351243 12.525783 5.362351 32 H 2.099312 2.151382 6.394622 9.639661 1.080843 33 H 3.231543 2.148776 6.124230 12.220781 3.147861 34 H 3.267489 5.017164 1.925725 8.129037 4.390597 35 H 5.106454 6.100777 3.316512 10.930666 6.141601 36 H 6.956523 8.969977 3.347934 7.718687 8.263723 37 H 6.897224 9.102174 4.065815 5.634881 8.115470 38 H 8.057621 10.296815 5.827832 3.491395 9.115169 39 H 6.624432 8.679302 4.887648 3.492251 7.493506 40 H 5.166315 7.237168 2.525515 5.645479 6.257467 41 H 4.125339 4.412185 4.937497 10.680427 4.472139 42 H 7.023840 6.024957 8.283463 14.883546 6.960012 43 H 6.650933 5.945663 7.440731 14.656867 6.868649 44 H 3.262790 3.968659 4.036818 10.875007 4.124965 45 H 2.522771 4.196156 2.737598 9.113383 3.756318 46 H 5.645342 6.910589 3.002140 9.651454 6.643475 47 H 6.656418 7.875532 3.486557 10.576421 7.732456 48 H 6.074513 6.861001 4.184774 11.331407 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760526 2.549244 1.563830 0.000000 15 C 5.839254 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968062 2.521202 1.506484 2.487518 17 C 7.220862 4.774911 4.810176 3.917144 4.683964 18 C 6.668591 4.355297 4.256151 3.668869 4.359652 19 C 10.330662 8.891776 8.888699 8.909280 9.277102 20 C 7.372831 5.318769 5.261093 4.931364 5.495090 21 C 8.341313 6.338614 6.491758 6.137503 6.787094 22 C 9.212234 7.410176 7.553780 7.333967 7.902541 23 C 9.215865 7.603564 7.587473 7.528031 7.942539 24 C 8.348955 6.779914 6.569546 6.589147 6.879253 25 C 7.384738 5.594762 5.322031 5.229787 5.568156 26 C 3.218331 2.512422 1.526217 2.538105 3.003483 27 C 3.606205 3.567813 2.533174 3.629265 3.682307 28 C 4.237673 4.702578 3.806454 4.778951 4.684910 29 C 4.539505 5.064437 4.351046 5.133809 5.126047 30 C 4.231970 4.383440 3.849075 4.427619 4.658707 31 C 3.575022 3.107889 2.562991 3.125096 3.624951 32 H 3.131939 4.461796 5.200852 6.636536 7.615850 33 H 1.080476 2.854822 3.539246 4.812914 5.838342 34 H 4.375837 2.655588 1.924541 2.487724 3.075452 35 H 4.872428 2.749973 2.166468 1.092105 2.154476 36 H 8.144769 5.732895 5.869192 4.953814 5.683882 37 H 8.579310 6.487929 6.781017 6.303460 7.067058 38 H 10.039805 8.262441 8.510134 8.263332 8.882931 39 H 8.602692 7.243182 6.914263 7.064387 7.216315 40 H 6.852481 5.129398 4.619204 4.608379 4.789497 41 H 3.913664 3.807967 2.725465 3.871175 3.833164 42 H 5.362981 6.109020 5.433901 6.185452 6.093890 43 H 4.886551 5.066513 4.698362 5.102199 5.371720 44 H 2.733437 1.090361 2.190363 2.807749 4.226705 45 H 3.308982 1.090311 2.180513 2.762014 4.198777 46 H 6.023853 4.220625 2.781885 2.169544 1.092037 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800461 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227568 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866643 6.243126 5.748522 10.258706 6.749530 27 C 4.882185 7.240853 6.554883 10.498120 7.363961 28 C 6.137853 8.534728 7.908920 11.833941 8.745474 29 C 6.585748 8.991437 8.551317 12.879550 9.539210 30 C 5.874217 8.214207 7.955362 12.693979 9.079915 31 C 4.527827 6.848388 6.598258 11.451286 7.747348 32 H 6.812728 8.022386 7.120200 8.897822 7.200399 33 H 5.697672 7.608856 7.193525 11.235574 8.050072 34 H 2.452593 4.194870 3.175119 7.071896 3.772051 35 H 2.120056 4.267352 4.329135 9.790003 5.699093 36 H 3.489689 1.079781 2.208798 6.611419 2.940091 37 H 4.822886 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179937 5.875688 4.633378 2.675762 3.403989 40 H 3.778713 4.023037 2.686531 4.593560 2.150956 41 H 4.904084 7.143393 6.283379 9.740147 6.905389 42 H 7.650930 10.059242 9.629153 13.898187 10.611102 43 H 6.517837 8.773335 8.654937 13.585787 9.854569 44 H 3.356153 5.095521 4.951151 9.787916 6.059443 45 H 2.579630 3.931019 3.509179 8.029969 4.423485 46 H 2.771812 4.805731 4.202339 8.590460 5.102805 47 H 2.697410 4.501042 4.416713 9.468525 5.611706 48 H 3.440360 5.716470 5.412472 10.249632 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005830 9.042376 8.997992 7.904706 6.702556 27 C 8.678800 9.581032 9.337509 8.131718 7.056588 28 C 10.061998 10.964325 10.698003 9.472057 8.421351 29 C 10.818287 11.820303 11.680843 10.510350 9.378139 30 C 10.293814 11.396385 11.419520 10.343127 9.121278 31 C 8.937341 10.064356 10.147688 9.121940 7.867677 32 H 7.958772 8.392533 8.116785 7.367841 6.879418 33 H 9.047085 10.005580 10.068157 9.183600 8.136059 34 H 5.091477 5.978186 5.818177 4.709135 3.526675 35 H 6.793391 8.061472 8.385693 7.534677 6.162440 36 H 2.942655 4.262008 5.272423 5.281551 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238909 9.026210 8.650753 7.392221 6.418935 42 H 11.896283 12.887151 12.719679 11.529536 10.419256 43 H 11.021479 12.176223 12.282706 11.252641 9.998048 44 H 6.996742 8.149102 8.469474 7.717617 6.493451 45 H 5.341772 6.429190 6.724716 6.024395 4.851692 46 H 6.461549 7.448708 7.319076 6.159423 4.927936 47 H 6.817037 7.974633 8.117522 7.145053 5.828669 48 H 7.844091 8.946229 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559237 5.492071 6.269233 7.036526 7.090103 33 H 3.050291 3.544680 3.919459 3.900470 3.445958 34 H 3.196754 3.609169 4.993501 5.876992 5.634913 35 H 2.758510 4.040214 4.998746 5.055824 4.099582 36 H 7.296780 8.316049 9.604894 10.031245 9.209539 37 H 8.304551 9.118240 10.487070 11.128990 10.480187 38 H 10.013695 10.597167 11.981344 12.807198 12.337561 39 H 8.131738 8.174306 9.461577 10.592662 10.567068 40 H 5.898158 6.137397 7.480415 8.486086 8.320238 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993140 4.928734 4.988023 4.059300 45 H 3.461362 4.469104 5.690037 6.121689 5.431062 46 H 3.332400 3.678419 4.770590 5.476004 5.248159 47 H 4.010131 4.742979 5.666651 5.989811 5.425334 48 H 2.668729 3.205902 3.956615 4.270781 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399122 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026425 4.940802 0.000000 35 H 2.823937 7.125603 4.717493 3.490635 0.000000 36 H 7.846061 8.836556 8.537585 5.235118 5.212420 37 H 9.101538 8.416487 9.218542 5.621950 6.806310 38 H 10.990887 9.139040 10.837214 6.998902 8.928226 39 H 9.422365 7.415711 9.463970 4.995830 8.072153 40 H 7.124661 6.526364 7.564037 2.752192 5.623871 41 H 3.367027 5.154275 4.127965 3.169635 4.522693 42 H 3.386795 7.794843 4.662459 6.930416 6.063097 43 H 2.135611 7.882611 3.961380 6.556479 4.572286 44 H 2.821872 5.161067 2.695777 3.633808 2.562410 45 H 4.113931 4.605664 3.796521 2.540016 3.070408 46 H 4.258870 7.390181 6.180687 2.647534 3.061409 47 H 4.432539 8.586679 6.758137 3.888605 2.512407 48 H 3.076587 7.833211 5.640906 3.742596 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291903 4.957375 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219129 8.789851 10.064656 7.332325 5.455046 42 H 11.095168 12.212059 13.878555 11.571074 9.507497 43 H 9.719627 11.124164 13.085639 11.528968 9.238518 44 H 5.985591 7.000108 8.945267 8.242343 6.075983 45 H 4.836516 5.447478 7.241170 6.598948 4.561468 46 H 5.816591 6.899041 8.475636 6.380668 4.040601 47 H 5.393013 7.007440 8.908438 7.556054 5.157858 48 H 6.714291 8.125818 9.936720 8.085665 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984982 4.539080 0.000000 45 H 4.538464 7.176859 6.087656 1.771928 0.000000 46 H 3.518057 6.435856 6.082570 4.762062 4.411481 47 H 4.911878 6.909236 6.005728 4.906640 4.853125 48 H 3.563952 5.171992 4.573543 4.424020 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725019932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300455577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000014 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 0.000001971 0.000001215 2 9 0.000000322 0.000001879 0.000001231 3 9 -0.000001684 -0.000000537 -0.000000632 4 8 -0.000000584 -0.000000171 -0.000000712 5 7 0.000001698 -0.000000619 0.000000069 6 7 0.000001513 -0.000001028 -0.000000139 7 7 0.000002209 -0.000001445 -0.000000448 8 7 -0.000000216 0.000000241 0.000000315 9 7 -0.000000096 -0.000002995 -0.000002027 10 6 0.000001963 -0.000001721 -0.000000843 11 6 0.000001996 -0.000000218 0.000000153 12 6 0.000001164 0.000000284 0.000000432 13 6 -0.000000056 0.000000187 0.000000350 14 6 -0.000000594 0.000001042 0.000000634 15 6 -0.000001584 0.000001282 0.000000457 16 6 -0.000000463 0.000001443 0.000000587 17 6 0.000000377 0.000001378 0.000000771 18 6 -0.000000030 0.000000321 0.000000334 19 6 0.000000024 -0.000002778 -0.000001402 20 6 0.000000005 -0.000000373 -0.000000192 21 6 0.000000563 -0.000000333 -0.000000222 22 6 0.000000356 -0.000001077 -0.000000605 23 6 -0.000000073 -0.000001645 -0.000001167 24 6 -0.000000518 -0.000001634 -0.000001296 25 6 -0.000000780 -0.000000987 -0.000000672 26 6 -0.000000442 0.000000450 0.000000308 27 6 -0.000000966 -0.000000095 -0.000000092 28 6 -0.000000940 0.000000026 -0.000000356 29 6 -0.000000844 0.000000708 0.000000379 30 6 -0.000000372 0.000001350 0.000000804 31 6 0.000000016 0.000001267 0.000000795 32 1 0.000002240 -0.000002397 -0.000001001 33 1 0.000001701 -0.000000062 0.000000331 34 1 -0.000000449 -0.000000419 -0.000000251 35 1 -0.000000250 0.000001840 0.000001085 36 1 0.000000419 0.000001527 0.000001009 37 1 0.000000889 0.000000164 0.000000294 38 1 0.000000894 -0.000001151 -0.000000489 39 1 -0.000001007 -0.000002221 -0.000001612 40 1 -0.000000970 -0.000000908 -0.000000827 41 1 -0.000001067 -0.000000666 -0.000000605 42 1 -0.000001006 0.000000774 0.000000251 43 1 -0.000000061 0.000001889 0.000001155 44 1 0.000001417 0.000001032 0.000000801 45 1 0.000001236 0.000000195 0.000000479 46 1 -0.000002110 0.000000814 0.000000048 47 1 -0.000002061 0.000001896 0.000000775 48 1 -0.000001939 0.000001516 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002995 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000760 RMS 0.000000099 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 1.04D-10 DEPred=-1.31D-11 R=-7.92D+00 Trust test=-7.92D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00256 0.00420 0.00488 0.00853 Eigenvalues --- 0.01001 0.01069 0.01448 0.01637 0.01756 Eigenvalues --- 0.01844 0.01864 0.02008 0.02036 0.02086 Eigenvalues --- 0.02124 0.02127 0.02157 0.02173 0.02196 Eigenvalues --- 0.02213 0.02233 0.02237 0.02257 0.02261 Eigenvalues --- 0.02285 0.02340 0.02464 0.02579 0.02713 Eigenvalues --- 0.02894 0.03391 0.03845 0.04043 0.04108 Eigenvalues --- 0.04733 0.04789 0.05171 0.05411 0.05541 Eigenvalues --- 0.05705 0.05814 0.06957 0.07334 0.08319 Eigenvalues --- 0.08377 0.08966 0.10117 0.10981 0.12152 Eigenvalues --- 0.12886 0.13901 0.14506 0.15485 0.15812 Eigenvalues --- 0.15837 0.15912 0.15951 0.15983 0.16007 Eigenvalues --- 0.16011 0.16020 0.16097 0.17038 0.17567 Eigenvalues --- 0.18444 0.18936 0.20203 0.21008 0.22001 Eigenvalues --- 0.22357 0.22514 0.22951 0.23364 0.23819 Eigenvalues --- 0.24228 0.24561 0.24812 0.24874 0.24974 Eigenvalues --- 0.25455 0.25754 0.26410 0.27221 0.27680 Eigenvalues --- 0.28724 0.29622 0.30687 0.31415 0.31945 Eigenvalues --- 0.32841 0.33404 0.34258 0.34436 0.34495 Eigenvalues --- 0.34787 0.34959 0.35155 0.35318 0.35406 Eigenvalues --- 0.35503 0.35521 0.35568 0.35622 0.35685 Eigenvalues --- 0.35895 0.35966 0.36144 0.36431 0.37828 Eigenvalues --- 0.38574 0.40419 0.40923 0.41491 0.42872 Eigenvalues --- 0.43217 0.44179 0.45362 0.45748 0.45996 Eigenvalues --- 0.46669 0.47177 0.47364 0.47704 0.48100 Eigenvalues --- 0.48445 0.49583 0.51038 0.52025 0.53059 Eigenvalues --- 0.53543 0.55008 0.55425 0.58437 0.62660 Eigenvalues --- 0.65824 0.67380 1.26762 Eigenvalue 1 is 2.87D-09 Eigenvector: D5 D7 D6 D16 D68 1 0.32671 0.32315 0.29042 0.22824 -0.21943 A85 D15 D64 D14 D66 1 -0.20723 0.20244 -0.20193 0.20025 -0.20014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.58064107D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14712 0.09086 0.41462 0.20960 0.13780 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.713053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927864 6.677463 2 9 0 -2.006630 10.812447 2.835601 3 9 0 2.412510 9.468887 0.000284 4 8 0 1.072996 8.393394 4.471688 5 7 0 1.117133 11.170061 5.084222 6 7 0 2.152192 10.906949 5.913870 7 7 0 2.698814 12.551863 4.461743 8 7 0 -0.511448 7.358167 6.486303 9 7 0 3.789846 4.281541 11.978328 10 6 0 3.071487 11.760114 5.502089 11 6 0 1.463171 12.146050 4.227226 12 6 0 -0.104857 10.396224 5.145463 13 6 0 -0.064424 9.169049 4.193659 14 6 0 -1.365215 8.319589 4.372331 15 6 0 -1.373914 7.104407 3.433677 16 6 0 -1.499464 7.859424 5.800518 17 6 0 -2.209280 7.235703 8.040677 18 6 0 -0.890992 7.007047 7.765404 19 6 0 2.997830 4.743909 11.268244 20 6 0 0.109624 6.428802 8.681405 21 6 0 -0.108404 6.398275 10.064247 22 6 0 0.832824 5.843362 10.916335 23 6 0 2.017458 5.315868 10.389508 24 6 0 2.251178 5.348588 9.010401 25 6 0 1.300481 5.902329 8.167273 26 6 0 0.062708 9.652298 2.751562 27 6 0 1.188251 9.325195 1.997438 28 6 0 1.313655 9.799301 0.701844 29 6 0 0.353467 10.599918 0.105924 30 6 0 -0.775093 10.932392 0.846877 31 6 0 -0.898896 10.457695 2.141350 32 1 0 4.042809 11.817562 5.972678 33 1 0 0.793141 12.525557 3.469293 34 1 0 0.904155 7.946043 5.320587 35 1 0 -2.219744 8.957261 4.136010 36 1 0 -2.757806 7.022118 8.945899 37 1 0 -1.011540 6.825414 10.485919 38 1 0 0.658253 5.825206 11.985890 39 1 0 3.169829 4.940016 8.605227 40 1 0 1.475243 5.923953 7.098109 41 1 0 1.961448 8.705070 2.430503 42 1 0 0.486037 10.953353 -0.909333 43 1 0 -1.558324 11.555700 0.432440 44 1 0 -0.946321 11.045116 4.900995 45 1 0 -0.210023 10.061576 6.177804 46 1 0 -0.494863 6.482313 3.614818 47 1 0 -2.270628 6.503211 3.600060 48 1 0 -1.365139 7.426828 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649052 4.244137 4.790036 0.000000 5 N 5.471987 3.865499 5.515290 2.843770 0.000000 6 N 5.994165 5.174986 6.091493 3.092331 1.352365 7 N 7.660706 5.273624 5.430592 4.465003 2.190565 8 N 2.553176 5.243590 7.421126 2.764205 4.375916 9 N 9.348824 12.642837 13.125515 8.979880 10.105632 10 C 7.269419 5.813391 5.996151 4.048518 2.083813 11 C 6.607067 3.969211 5.092689 3.780797 1.344150 12 C 4.096417 3.020835 5.802582 2.419222 1.447699 13 C 4.035567 2.883963 4.879498 1.404516 2.488620 14 C 2.848938 2.997882 5.891255 2.441350 3.846301 15 C 3.717708 3.808883 5.631693 2.954034 5.045707 16 C 1.733226 4.215246 7.178902 2.944225 4.280184 17 C 1.717993 6.318780 9.539181 4.985104 5.940102 18 C 2.539594 6.326821 8.790385 4.077716 5.343406 19 C 8.191563 11.531749 12.232536 7.950905 9.114526 20 C 3.986055 7.607122 9.481944 4.744409 6.036086 21 C 4.704283 8.679949 10.819752 6.054166 7.005179 22 C 6.078598 9.902149 11.610340 6.934970 7.903676 23 C 6.760584 10.171881 11.195517 6.736747 7.951617 24 C 6.292507 9.279593 9.908840 5.590964 7.112700 25 C 4.975485 7.966992 8.980905 4.462566 6.106375 26 C 5.265276 2.373851 3.622808 2.358889 2.976024 27 C 6.429402 3.622389 2.346930 2.646403 3.596779 28 C 7.599785 4.074760 1.344933 4.030659 4.595959 29 C 7.843672 3.614742 2.351606 4.944327 5.068698 30 C 6.923988 2.342241 3.608237 4.795957 4.646730 31 C 5.600110 1.354588 4.065380 3.685128 3.637627 32 H 8.070174 6.888195 6.621452 4.774693 3.125411 33 H 6.765002 3.342907 4.898939 4.261207 2.133151 34 H 4.126560 4.781642 5.735836 0.974299 3.239679 35 H 2.848933 2.275565 6.230872 3.357493 4.114650 36 H 2.453863 7.229564 10.618045 6.047644 6.865357 37 H 4.432327 8.684124 11.342866 6.555518 7.251588 38 H 6.777277 10.756485 12.649450 7.951781 8.741342 39 H 7.114967 9.724698 9.753422 5.780023 7.444763 40 H 4.914969 7.361372 7.989002 3.627400 5.630776 41 H 6.571628 4.511184 2.587053 2.247871 3.719042 42 H 8.877842 4.500863 2.596602 5.987763 6.030584 43 H 7.363391 2.555110 4.506558 5.765375 5.380136 44 H 4.130568 2.333290 6.146805 3.360592 2.075338 45 H 3.542146 3.868065 6.737263 2.709207 2.045973 46 H 4.208279 4.652170 5.517001 2.616226 5.170364 47 H 3.467236 4.384473 6.609493 3.938571 5.954758 48 H 4.613249 3.474534 4.914458 3.348391 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473981 6.432659 0.000000 9 N 9.129928 11.228875 7.624244 0.000000 10 C 1.320060 1.359438 5.760489 9.919010 0.000000 11 C 2.203382 1.321551 5.650342 11.284657 2.088278 12 C 2.438352 3.602058 3.345587 9.962234 3.475132 13 C 3.300426 4.376162 2.955561 9.967156 4.273119 14 C 4.630651 5.868260 2.474293 10.036517 5.726944 15 C 5.748400 6.878867 3.182257 10.375164 6.761326 16 C 4.757609 6.437146 1.302971 8.885008 6.016480 17 C 6.084717 8.072156 2.305148 7.760263 7.402784 18 C 5.281891 7.385517 1.379651 6.862023 6.589042 19 C 8.207769 10.362529 6.482001 1.159868 9.081910 20 C 5.646692 7.874093 2.463315 5.387436 6.877759 21 C 6.531774 8.782664 3.726329 4.831213 7.724915 22 C 7.239150 9.494612 4.871025 3.508717 8.326681 23 C 7.163076 9.378820 5.079504 2.595292 8.156356 24 C 6.363464 8.530994 4.247539 3.509227 7.354511 25 C 5.554228 7.739677 2.868486 4.831980 6.674827 26 C 3.992529 4.275658 4.420518 11.307953 4.589231 27 C 4.332385 4.331973 5.187300 11.481502 4.664545 28 C 5.394000 4.861286 6.538355 12.795948 5.475136 29 C 6.087850 5.318262 7.208762 13.881086 6.152421 30 C 5.851843 5.268584 6.681895 13.747061 6.095269 31 C 4.872666 4.765845 5.351243 12.525786 5.362350 32 H 2.099312 2.151382 6.394629 9.639680 1.080842 33 H 3.231543 2.148777 6.124231 12.220790 3.147861 34 H 3.267498 5.017170 1.925727 8.129040 4.390605 35 H 5.106456 6.100778 3.316512 10.930667 6.141603 36 H 6.956521 8.969974 3.347934 7.718688 8.263721 37 H 6.897228 9.102178 4.065814 5.634881 8.115475 38 H 8.057629 10.296824 5.827832 3.491395 9.115180 39 H 6.624445 8.679317 4.887647 3.492252 7.493522 40 H 5.166326 7.237178 2.525514 5.645480 6.257479 41 H 4.125348 4.412195 4.937496 10.680431 4.472149 42 H 7.023840 6.024955 8.283463 14.883549 6.960011 43 H 6.650931 5.945658 7.440731 14.656870 6.868645 44 H 3.262789 3.968657 4.036819 10.875011 4.124963 45 H 2.522771 4.196157 2.737599 9.113387 3.756319 46 H 5.645347 6.910593 3.002136 9.651446 6.643480 47 H 6.656422 7.875535 3.486554 10.576414 7.732460 48 H 6.074517 6.861004 4.184771 11.331401 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346223 1.553552 0.000000 14 C 4.760528 2.549245 1.563829 0.000000 15 C 5.839258 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968060 2.521201 1.506484 2.487519 17 C 7.220859 4.774908 4.810174 3.917143 4.683964 18 C 6.668593 4.355297 4.256151 3.668868 4.359650 19 C 10.330673 8.891781 8.888702 8.909280 9.277097 20 C 7.372837 5.318771 5.261094 4.931363 5.495086 21 C 8.341318 6.338616 6.491759 6.137502 6.787090 22 C 9.212241 7.410179 7.553782 7.333966 7.902537 23 C 9.215874 7.603568 7.587475 7.528030 7.942534 24 C 8.348965 6.779918 6.569547 6.589146 6.879247 25 C 7.384747 5.594765 5.322033 5.229786 5.568151 26 C 3.218334 2.512422 1.526217 2.538104 3.003484 27 C 3.606210 3.567813 2.533173 3.629263 3.682306 28 C 4.237676 4.702577 3.806454 4.778950 4.684911 29 C 4.539504 5.064435 4.351045 5.133809 5.126049 30 C 4.231968 4.383439 3.849075 4.427619 4.658712 31 C 3.575021 3.107888 2.562991 3.125096 3.624954 32 H 3.131939 4.461796 5.200856 6.636539 7.615855 33 H 1.080476 2.854821 3.539247 4.812914 5.838344 34 H 4.375842 2.655590 1.924541 2.487723 3.075447 35 H 4.872428 2.749974 2.166467 1.092105 2.154476 36 H 8.144765 5.732891 5.869191 4.953813 5.683882 37 H 8.579312 6.487929 6.781017 6.303460 7.067055 38 H 10.039812 8.262444 8.510136 8.263331 8.882927 39 H 8.602703 7.243185 6.914264 7.064386 7.216308 40 H 6.852489 5.129400 4.619205 4.608377 4.789491 41 H 3.913673 3.807968 2.725464 3.871172 3.833160 42 H 5.362980 6.109018 5.433901 6.185452 6.093894 43 H 4.886547 5.066511 4.698362 5.102200 5.371726 44 H 2.733436 1.090362 2.190364 2.807749 4.226706 45 H 3.308982 1.090311 2.180513 2.762014 4.198776 46 H 6.023857 4.220625 2.781885 2.169544 1.092036 47 H 6.795308 4.715335 3.510895 2.171498 1.092344 48 H 5.800464 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716926 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764803 2.453768 2.421024 25 C 4.155891 3.756638 2.486856 3.720074 1.399873 26 C 3.866641 6.243124 5.748522 10.258709 6.749531 27 C 4.882184 7.240851 6.554883 10.498124 7.363962 28 C 6.137853 8.534727 7.908920 11.833944 8.745475 29 C 6.585747 8.991435 8.551317 12.879553 9.539210 30 C 5.874216 8.214205 7.955361 12.693981 9.079916 31 C 4.527826 6.848386 6.598258 11.451289 7.747348 32 H 6.812730 8.022386 7.120205 8.897841 7.200409 33 H 5.697670 7.608852 7.193526 11.235583 8.050076 34 H 2.452595 4.194872 3.175121 7.071899 3.772054 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753566 2.729235 4.584729 2.161153 38 H 6.859490 5.077101 4.648593 2.675414 3.403666 39 H 6.179937 5.875688 4.633378 2.675762 3.403989 40 H 3.778713 4.023038 2.686531 4.593561 2.150956 41 H 4.904083 7.143392 6.283379 9.740151 6.905390 42 H 7.650929 10.059241 9.629153 13.898190 10.611103 43 H 6.517836 8.773333 8.654936 13.585790 9.854570 44 H 3.356150 5.095517 4.951151 9.787921 6.059445 45 H 2.579627 3.931015 3.509179 8.029974 4.423487 46 H 2.771812 4.805730 4.202336 8.590453 5.102800 47 H 2.697411 4.501043 4.416711 9.468518 5.611702 48 H 3.440360 5.716470 5.412470 10.249626 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005830 9.042377 8.997994 7.904707 6.702557 27 C 8.678801 9.581034 9.337511 8.131720 7.056590 28 C 10.061999 10.964327 10.698006 9.472060 8.421353 29 C 10.818287 11.820304 11.680845 10.510352 9.378140 30 C 10.293814 11.396385 11.419522 10.343129 9.121279 31 C 8.937341 10.064356 10.147689 9.121941 7.867678 32 H 7.958781 8.392545 8.116801 7.367858 6.879433 33 H 9.047087 10.005585 10.068164 9.183607 8.136065 34 H 5.091481 5.978189 5.818180 4.709137 3.526678 35 H 6.793391 8.061473 8.385694 7.534677 6.162440 36 H 2.942655 4.262008 5.272423 5.281552 4.281341 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238910 9.026212 8.650756 7.392224 6.418937 42 H 11.896284 12.887152 12.719681 11.529538 10.419258 43 H 11.021480 12.176224 12.282708 11.252643 9.998050 44 H 6.996743 8.149105 8.469477 7.717620 6.493454 45 H 5.341773 6.429193 6.724720 6.024398 4.851695 46 H 6.461544 7.448701 7.319069 6.159415 4.927929 47 H 6.817033 7.974628 8.117516 7.145046 5.828663 48 H 7.844088 8.946225 8.938037 7.824648 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559241 5.492078 6.269238 7.036526 7.090102 33 H 3.050292 3.544684 3.919461 3.900468 3.445954 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758507 4.040210 4.998743 5.055821 4.099580 36 H 7.296777 8.316047 9.604893 10.031242 9.209536 37 H 8.304551 9.118240 10.487070 11.128990 10.480186 38 H 10.013697 10.597169 11.981346 12.807199 12.337562 39 H 8.131740 8.174308 9.461579 10.592664 10.567070 40 H 5.898160 6.137398 7.480417 8.486087 8.320239 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993140 4.928733 4.988021 4.059298 45 H 3.461362 4.469104 5.690037 6.121688 5.431060 46 H 3.332402 3.678420 4.770594 5.476009 5.248165 47 H 4.010131 4.742977 5.666652 5.989813 5.425337 48 H 2.668729 3.205899 3.956614 4.270785 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399122 0.000000 33 H 2.983701 4.162756 0.000000 34 H 4.434742 5.026434 4.940806 0.000000 35 H 2.823935 7.125605 4.717491 3.490635 0.000000 36 H 7.846057 8.836555 8.537580 5.235120 5.212420 37 H 9.101537 8.416492 9.218543 5.621953 6.806311 38 H 10.990888 9.139052 10.837219 6.998905 8.928228 39 H 9.422367 7.415730 9.463978 4.995831 8.072153 40 H 7.124662 6.526379 7.564042 2.752194 5.623870 41 H 3.367027 5.154287 4.127971 3.169633 4.522689 42 H 3.386795 7.794842 4.662457 6.930414 6.063095 43 H 2.135611 7.882607 3.961374 6.556478 4.572285 44 H 2.821870 5.161066 2.695775 3.633810 2.562411 45 H 4.113930 4.605665 3.796521 2.540019 3.070410 46 H 4.258875 7.390186 6.180690 2.647528 3.061409 47 H 4.432541 8.586683 6.758137 3.888602 2.512407 48 H 3.076592 7.833215 5.640908 3.742590 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291905 4.957376 4.303540 0.000000 40 H 4.747526 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789851 10.064658 7.332327 5.455048 42 H 11.095166 12.212059 13.878556 11.571076 9.507498 43 H 9.719624 11.124164 13.085640 11.528970 9.238519 44 H 5.985586 7.000108 8.945270 8.242346 6.075985 45 H 4.836512 5.447479 7.241173 6.598951 4.561470 46 H 5.816590 6.899036 8.475630 6.380660 4.040594 47 H 5.393014 7.007437 8.908433 7.556047 5.157852 48 H 6.714291 8.125816 9.936716 8.085658 5.700147 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984980 4.539078 0.000000 45 H 4.538464 7.176857 6.087654 1.771928 0.000000 46 H 3.518055 6.435861 6.082576 4.762063 4.411480 47 H 4.911874 6.909239 6.005733 4.906640 4.853125 48 H 3.563946 5.171996 4.573551 4.424022 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722740542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298176272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000009 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 8.10D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3660 3555. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3673 3672. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001948 0.000001222 2 9 0.000000379 0.000001822 0.000001214 3 9 -0.000001485 -0.000000616 -0.000000758 4 8 -0.000000313 -0.000000424 -0.000000283 5 7 0.000001478 -0.000000275 -0.000000019 6 7 0.000001821 -0.000001305 -0.000000397 7 7 0.000002212 -0.000001367 -0.000000275 8 7 -0.000000452 0.000000405 0.000000434 9 7 -0.000000054 -0.000003077 -0.000001975 10 6 0.000002066 -0.000001728 -0.000000666 11 6 0.000001753 -0.000000733 -0.000000016 12 6 0.000000876 0.000000246 0.000000514 13 6 -0.000000240 0.000000661 0.000000180 14 6 -0.000000577 0.000001316 0.000000583 15 6 -0.000001762 0.000001471 0.000000528 16 6 -0.000000192 0.000001024 0.000000630 17 6 0.000000242 0.000001180 0.000000779 18 6 0.000000058 0.000000494 0.000000161 19 6 0.000000025 -0.000002571 -0.000001469 20 6 -0.000000044 -0.000000270 -0.000000156 21 6 0.000000418 -0.000000426 -0.000000291 22 6 0.000000427 -0.000001013 -0.000000474 23 6 -0.000000129 -0.000001720 -0.000001124 24 6 -0.000000560 -0.000001749 -0.000001320 25 6 -0.000000656 -0.000000855 -0.000000763 26 6 -0.000000317 0.000000493 0.000000332 27 6 -0.000000755 -0.000000057 -0.000000362 28 6 -0.000001265 0.000000101 -0.000000014 29 6 -0.000000827 0.000000677 0.000000187 30 6 -0.000000259 0.000001322 0.000000770 31 6 -0.000000167 0.000001398 0.000000728 32 1 0.000002318 -0.000002444 -0.000001055 33 1 0.000001754 0.000000003 0.000000358 34 1 -0.000000439 -0.000000309 -0.000000316 35 1 -0.000000280 0.000001841 0.000001101 36 1 0.000000488 0.000001488 0.000000998 37 1 0.000000998 0.000000113 0.000000300 38 1 0.000000947 -0.000001125 -0.000000487 39 1 -0.000000994 -0.000002234 -0.000001599 40 1 -0.000001008 -0.000000976 -0.000000748 41 1 -0.000001085 -0.000000616 -0.000000606 42 1 -0.000001033 0.000000781 0.000000314 43 1 -0.000000089 0.000001887 0.000001195 44 1 0.000001426 0.000000844 0.000000853 45 1 0.000001280 0.000000275 0.000000448 46 1 -0.000001985 0.000000715 0.000000037 47 1 -0.000002039 0.000001902 0.000000752 48 1 -0.000001933 0.000001482 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000544 RMS 0.000000071 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -6.50D-11 DEPred=-8.71D-12 R= 7.46D+00 Trust test= 7.46D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00063 0.00299 0.00513 0.00665 Eigenvalues --- 0.00833 0.01063 0.01294 0.01594 0.01746 Eigenvalues --- 0.01818 0.01930 0.01965 0.02051 0.02122 Eigenvalues --- 0.02136 0.02158 0.02176 0.02195 0.02201 Eigenvalues --- 0.02212 0.02241 0.02253 0.02257 0.02287 Eigenvalues --- 0.02322 0.02442 0.02482 0.02565 0.02668 Eigenvalues --- 0.03332 0.03623 0.04133 0.04395 0.04441 Eigenvalues --- 0.04810 0.05241 0.05329 0.05554 0.05793 Eigenvalues --- 0.06016 0.06711 0.06955 0.07481 0.08179 Eigenvalues --- 0.08522 0.08946 0.10765 0.11518 0.12905 Eigenvalues --- 0.13187 0.14255 0.14644 0.15299 0.15768 Eigenvalues --- 0.15887 0.15935 0.15966 0.16005 0.16009 Eigenvalues --- 0.16019 0.16052 0.16121 0.16824 0.17743 Eigenvalues --- 0.18267 0.20012 0.21480 0.21852 0.21964 Eigenvalues --- 0.22644 0.23053 0.23268 0.23528 0.23942 Eigenvalues --- 0.24457 0.24723 0.24937 0.25029 0.25268 Eigenvalues --- 0.25641 0.25824 0.26402 0.27232 0.28095 Eigenvalues --- 0.29280 0.29785 0.30329 0.31063 0.32077 Eigenvalues --- 0.33196 0.33661 0.34237 0.34497 0.34636 Eigenvalues --- 0.34746 0.34989 0.35124 0.35411 0.35457 Eigenvalues --- 0.35503 0.35575 0.35585 0.35660 0.35705 Eigenvalues --- 0.35813 0.35970 0.36290 0.36819 0.37658 Eigenvalues --- 0.39319 0.40379 0.41558 0.41967 0.42998 Eigenvalues --- 0.44512 0.44746 0.45139 0.46000 0.46557 Eigenvalues --- 0.46987 0.47194 0.47746 0.47949 0.48256 Eigenvalues --- 0.48972 0.49574 0.50873 0.52518 0.52751 Eigenvalues --- 0.53427 0.55239 0.58749 0.59366 0.62665 Eigenvalues --- 0.65120 0.69518 1.27635 Eigenvalue 1 is 3.24D-13 Eigenvector: D19 D17 D16 D18 D14 1 0.26920 0.23270 0.21100 0.19595 0.17451 D41 D39 D40 D47 D45 1 0.17095 0.16489 0.16218 0.15984 0.15378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.76158610D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16866 0.17563 0.17006 0.29531 0.19035 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.074105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927868 6.677467 2 9 0 -2.006629 10.812453 2.835595 3 9 0 2.412517 9.468884 0.000292 4 8 0 1.072990 8.393394 4.471689 5 7 0 1.117130 11.170056 5.084223 6 7 0 2.152185 10.906942 5.913873 7 7 0 2.698816 12.551853 4.461747 8 7 0 -0.511451 7.358163 6.486301 9 7 0 3.789856 4.281551 11.978322 10 6 0 3.071484 11.760104 5.502096 11 6 0 1.463173 12.146042 4.227225 12 6 0 -0.104861 10.396223 5.145465 13 6 0 -0.064429 9.169049 4.193659 14 6 0 -1.365220 8.319589 4.372330 15 6 0 -1.373922 7.104410 3.433674 16 6 0 -1.499468 7.859420 5.800517 17 6 0 -2.209279 7.235708 8.040680 18 6 0 -0.890993 7.007048 7.765403 19 6 0 2.997837 4.743916 11.268240 20 6 0 0.109625 6.428803 8.681403 21 6 0 -0.108404 6.398269 10.064246 22 6 0 0.832826 5.843358 10.916332 23 6 0 2.017463 5.315872 10.389504 24 6 0 2.251184 5.348597 9.010399 25 6 0 1.300484 5.902338 8.167271 26 6 0 0.062708 9.652300 2.751563 27 6 0 1.188253 9.325197 1.997443 28 6 0 1.313660 9.799299 0.701848 29 6 0 0.353473 10.599913 0.105924 30 6 0 -0.775088 10.932391 0.846873 31 6 0 -0.898894 10.457698 2.141347 32 1 0 4.042805 11.817549 5.972687 33 1 0 0.793145 12.525549 3.469290 34 1 0 0.904150 7.946045 5.320589 35 1 0 -2.219748 8.957263 4.136012 36 1 0 -2.757804 7.022127 8.945903 37 1 0 -1.011543 6.825402 10.485918 38 1 0 0.658254 5.825197 11.985887 39 1 0 3.169837 4.940031 8.605223 40 1 0 1.475248 5.923966 7.098108 41 1 0 1.961448 8.705072 2.430511 42 1 0 0.486045 10.953346 -0.909334 43 1 0 -1.558317 11.555698 0.432433 44 1 0 -0.946327 11.045115 4.901002 45 1 0 -0.210025 10.061572 6.177806 46 1 0 -0.494869 6.482316 3.614809 47 1 0 -2.270635 6.503213 3.600058 48 1 0 -1.365152 7.426835 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649049 4.244137 4.790031 0.000000 5 N 5.471981 3.865498 5.515285 2.843765 0.000000 6 N 5.994154 5.174984 6.091488 3.092326 1.352364 7 N 7.660699 5.273623 5.430584 4.464996 2.190564 8 N 2.553176 5.243598 7.421122 2.764203 4.375914 9 N 9.348824 12.642839 13.125498 8.979875 10.105621 10 C 7.269410 5.813390 5.996146 4.048512 2.083813 11 C 6.607063 3.969208 5.092680 3.780789 1.344150 12 C 4.096411 3.020839 5.802582 2.419221 1.447699 13 C 4.035566 2.883965 4.879497 1.404515 2.488617 14 C 2.848939 2.997887 5.891256 2.441350 3.846299 15 C 3.717712 3.808885 5.631693 2.954037 5.045704 16 C 1.733226 4.215255 7.178901 2.944224 4.280183 17 C 1.717993 6.318788 9.539178 4.985100 5.940095 18 C 2.539594 6.326828 8.790379 4.077713 5.343400 19 C 8.191563 11.531752 12.232521 7.950901 9.114516 20 C 3.986054 7.607127 9.481935 4.744406 6.036079 21 C 4.704283 8.679958 10.819746 6.054165 7.005178 22 C 6.078598 9.902157 11.610332 6.934969 7.903673 23 C 6.760585 10.171886 11.195504 6.736744 7.951609 24 C 6.292507 9.279595 9.908825 5.590959 7.112687 25 C 4.975486 7.966994 8.980892 4.462560 6.106362 26 C 5.265277 2.373851 3.622808 2.358887 2.976020 27 C 6.429403 3.622389 2.346930 2.646400 3.596774 28 C 7.599787 4.074761 1.344932 4.030656 4.595956 29 C 7.843675 3.614743 2.351606 4.944324 5.068698 30 C 6.923993 2.342242 3.608237 4.795955 4.646731 31 C 5.600115 1.354588 4.065380 3.685128 3.637626 32 H 8.070162 6.888194 6.621447 4.774687 3.125411 33 H 6.765000 3.342903 4.898930 4.261199 2.133151 34 H 4.126556 4.781644 5.735832 0.974300 3.239673 35 H 2.848932 2.275573 6.230877 3.357493 4.114646 36 H 2.453862 7.229571 10.618042 6.047641 6.865348 37 H 4.432326 8.684135 11.342863 6.555519 7.251591 38 H 6.777278 10.756494 12.649442 7.951781 8.741342 39 H 7.114968 9.724697 9.753404 5.780016 7.444747 40 H 4.914970 7.361371 7.988987 3.627391 5.630759 41 H 6.571626 4.511185 2.587052 2.247867 3.719033 42 H 8.877846 4.500863 2.596602 5.987760 6.030585 43 H 7.363399 2.555110 4.506558 5.765374 5.380138 44 H 4.130560 2.333297 6.146812 3.360591 2.075339 45 H 3.542140 3.868072 6.737261 2.709203 2.045972 46 H 4.208285 4.652169 5.516994 2.616228 5.170360 47 H 3.467241 4.384478 6.609496 3.938572 5.954756 48 H 4.613250 3.474531 4.914464 3.348397 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473976 6.432655 0.000000 9 N 9.129913 11.228855 7.624244 0.000000 10 C 1.320060 1.359439 5.760484 9.918989 0.000000 11 C 2.203381 1.321551 5.650340 11.284643 2.088279 12 C 2.438349 3.602058 3.345588 9.962227 3.475130 13 C 3.300422 4.376158 2.955561 9.967153 4.273116 14 C 4.630647 5.868257 2.474295 10.036518 5.726942 15 C 5.748397 6.878864 3.182260 10.375170 6.761324 16 C 4.757605 6.437144 1.302971 8.885008 6.016477 17 C 6.084705 8.072147 2.305148 7.760264 7.402772 18 C 5.281881 7.385508 1.379651 6.862024 6.589031 19 C 8.207756 10.362511 6.482001 1.159868 9.081891 20 C 5.646680 7.874081 2.463315 5.387436 6.877745 21 C 6.531768 8.782658 3.726330 4.831213 7.724907 22 C 7.239142 9.494604 4.871026 3.508717 8.326670 23 C 7.163064 9.378805 5.079504 2.595292 8.156339 24 C 6.363448 8.530973 4.247538 3.509226 7.354489 25 C 5.554210 7.739657 2.868484 4.831980 6.674805 26 C 3.992524 4.275653 4.420519 11.307948 4.589227 27 C 4.332380 4.331964 5.187298 11.481492 4.664540 28 C 5.393997 4.861281 6.538354 12.795935 5.475133 29 C 6.087850 5.318261 7.208762 13.881076 6.152422 30 C 5.851843 5.268584 6.681897 13.747056 6.095271 31 C 4.872664 4.765843 5.351247 12.525783 5.362350 32 H 2.099312 2.151383 6.394621 9.639653 1.080842 33 H 3.231542 2.148777 6.124231 12.220778 3.147861 34 H 3.267490 5.017161 1.925725 8.129037 4.390596 35 H 5.106451 6.100775 3.316513 10.930666 6.141600 36 H 6.956507 8.969963 3.347935 7.718690 8.263707 37 H 6.897226 9.102178 4.065817 5.634881 8.115472 38 H 8.057624 10.296819 5.827834 3.491394 9.115172 39 H 6.624424 8.679291 4.887645 3.492251 7.493495 40 H 5.166305 7.237154 2.525510 5.645479 6.257454 41 H 4.125339 4.412183 4.937491 10.680417 4.472140 42 H 7.023841 6.024956 8.283463 14.883538 6.960013 43 H 6.650933 5.945661 7.440735 14.656867 6.868648 44 H 3.262786 3.968661 4.036818 10.875003 4.124964 45 H 2.522766 4.196155 2.737598 9.113379 3.756315 46 H 5.645344 6.910587 3.002140 9.651455 6.643476 47 H 6.656418 7.875531 3.486554 10.576419 7.732457 48 H 6.074516 6.861002 4.184774 11.331408 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553552 0.000000 14 C 4.760525 2.549245 1.563830 0.000000 15 C 5.839253 3.921323 2.560290 1.535517 0.000000 16 C 5.443125 2.968061 2.521201 1.506485 2.487519 17 C 7.220853 4.774902 4.810172 3.917145 4.683969 18 C 6.668587 4.355293 4.256150 3.668869 4.359654 19 C 10.330660 8.891776 8.888699 8.909280 9.277102 20 C 7.372829 5.318767 5.261092 4.931364 5.495091 21 C 8.341316 6.338616 6.491760 6.137505 6.787095 22 C 9.212237 7.410178 7.553782 7.333968 7.902542 23 C 9.215864 7.603563 7.587473 7.528031 7.942540 24 C 8.348950 6.779910 6.569543 6.589147 6.879254 25 C 7.384732 5.594757 5.322028 5.229786 5.568157 26 C 3.218327 2.512423 1.526217 2.538106 3.003485 27 C 3.606200 3.567813 2.533172 3.629265 3.682308 28 C 4.237669 4.702580 3.806454 4.778952 4.684912 29 C 4.539502 5.064439 4.351045 5.133810 5.126047 30 C 4.231966 4.383443 3.849076 4.427622 4.658710 31 C 3.575017 3.107892 2.562992 3.125100 3.624955 32 H 3.131940 4.461794 5.200852 6.636536 7.615852 33 H 1.080476 2.854822 3.539242 4.812912 5.838339 34 H 4.375834 2.655587 1.924540 2.487724 3.075452 35 H 4.872426 2.749972 2.166467 1.092105 2.154476 36 H 8.144757 5.732884 5.869188 4.953814 5.683887 37 H 8.579316 6.487932 6.781020 6.303463 7.067059 38 H 10.039811 8.262445 8.510137 8.263334 8.882932 39 H 8.602683 7.243176 6.914258 7.064385 7.216315 40 H 6.852469 5.129389 4.619198 4.608377 4.789498 41 H 3.913660 3.807965 2.725462 3.871173 3.833164 42 H 5.362979 6.109022 5.433901 6.185453 6.093891 43 H 4.886549 5.066517 4.698364 5.102203 5.371724 44 H 2.733441 1.090361 2.190365 2.807749 4.226706 45 H 3.308983 1.090311 2.180512 2.762014 4.198777 46 H 6.023850 4.220625 2.781885 2.169544 1.092037 47 H 6.795305 4.715334 3.510895 2.171497 1.092344 48 H 5.800460 4.242358 2.824889 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716927 3.034765 2.503545 3.719572 1.400258 22 C 5.972911 4.411623 3.775458 2.453545 2.420883 23 C 6.316426 5.202700 4.266743 1.435424 2.792145 24 C 5.538498 4.939359 3.764804 2.453768 2.421024 25 C 4.155891 3.756639 2.486856 3.720074 1.399873 26 C 3.866644 6.243124 5.748522 10.258704 6.749529 27 C 4.882184 7.240849 6.554879 10.498114 7.363957 28 C 6.137853 8.534726 7.908917 11.833933 8.745470 29 C 6.585749 8.991437 8.551316 12.879544 9.539207 30 C 5.874220 8.214209 7.955363 12.693977 9.079916 31 C 4.527831 6.848390 6.598261 11.451287 7.747350 32 H 6.812725 8.022370 7.120191 8.897816 7.200392 33 H 5.697670 7.608848 7.193522 11.235572 8.050070 34 H 2.452593 4.194867 3.175117 7.071896 3.772051 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208799 6.611421 2.940092 37 H 4.822888 2.753564 2.729236 4.584728 2.161153 38 H 6.859492 5.077100 4.648594 2.675413 3.403667 39 H 6.179936 5.875689 4.633378 2.675762 3.403989 40 H 3.778711 4.023039 2.686530 4.593560 2.150956 41 H 4.904080 7.143387 6.283373 9.740138 6.905382 42 H 7.650931 10.059242 9.629152 13.898180 10.611099 43 H 6.517842 8.773340 8.654940 13.585788 9.854572 44 H 3.356150 5.095509 4.951145 9.787914 6.059439 45 H 2.579628 3.931008 3.509173 8.029966 4.423481 46 H 2.771814 4.805739 4.202343 8.590461 5.102808 47 H 2.697409 4.501048 4.416714 9.468523 5.611706 48 H 3.440360 5.716473 5.412473 10.249633 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042377 8.997990 7.904702 6.702552 27 C 8.678798 9.581029 9.337503 8.131711 7.056581 28 C 10.061996 10.964322 10.697997 9.472049 8.421343 29 C 10.818287 11.820302 11.680839 10.510343 9.378132 30 C 10.293818 11.396387 11.419520 10.343124 9.121275 31 C 8.937346 10.064360 10.147689 9.121938 7.867676 32 H 7.958769 8.392530 8.116779 7.367832 6.879408 33 H 9.047087 10.005582 10.068156 9.183594 8.136052 34 H 5.091479 5.978188 5.818177 4.709133 3.526673 35 H 6.793393 8.061473 8.385693 7.534677 6.162439 36 H 2.942654 4.262008 5.272425 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238903 9.026203 8.650744 7.392211 6.418925 42 H 11.896283 12.887149 12.719674 11.529528 10.419249 43 H 11.021486 12.176229 12.282708 11.252640 9.998047 44 H 6.996741 8.149102 8.469471 7.717612 6.493445 45 H 5.341772 6.429191 6.724713 6.024389 4.851683 46 H 6.461552 7.448710 7.319078 6.159425 4.927939 47 H 6.817036 7.974631 8.117520 7.145052 5.828668 48 H 7.844093 8.946230 8.938043 7.824655 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443026 2.785963 2.380714 1.390394 0.000000 31 C 1.394885 2.378960 2.720486 2.394076 1.384314 32 H 5.559238 5.492072 6.269235 7.036527 7.090103 33 H 3.050284 3.544672 3.919453 3.900464 3.445952 34 H 3.196752 3.609165 4.993497 5.876989 5.634912 35 H 2.758511 4.040214 4.998748 5.055827 4.099587 36 H 7.296777 8.316045 9.604892 10.031243 9.209539 37 H 8.304554 9.118239 10.487071 11.128993 10.480193 38 H 10.013698 10.597166 11.981343 12.807199 12.337566 39 H 8.131732 8.174296 9.461565 10.592651 10.567062 40 H 5.898152 6.137387 7.480405 8.486077 8.320232 41 H 2.146050 1.081635 2.145982 3.402898 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162211 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752848 3.993145 4.928741 4.988031 4.059309 45 H 3.461362 4.469101 5.690037 6.121691 5.431065 46 H 3.332399 3.678416 4.770587 5.476000 5.248158 47 H 4.010134 4.742981 5.666655 5.989814 5.425339 48 H 2.668732 3.205907 3.956619 4.270783 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399121 0.000000 33 H 2.983695 4.162757 0.000000 34 H 4.434742 5.026424 4.940798 0.000000 35 H 2.823942 7.125601 4.717490 3.490634 0.000000 36 H 7.846061 8.836537 8.537575 5.235116 5.212419 37 H 9.101545 8.416485 9.218548 5.621952 6.806313 38 H 10.990893 9.139040 10.837220 6.998905 8.928229 39 H 9.422362 7.415698 9.463960 4.995826 8.072151 40 H 7.124657 6.526350 7.564025 2.752186 5.623869 41 H 3.367027 5.154277 4.127958 3.169629 4.522692 42 H 3.386795 7.794844 4.662455 6.930412 6.063100 43 H 2.135611 7.882611 3.961375 6.556478 4.572292 44 H 2.821879 5.161066 2.695783 3.633807 2.562408 45 H 4.113934 4.605659 3.796524 2.540012 3.070409 46 H 4.258871 7.390182 6.180681 2.647535 3.061409 47 H 4.432545 8.586679 6.758134 3.888604 2.512408 48 H 3.076590 7.833215 5.640902 3.742598 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726902 2.457344 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747529 4.298136 4.956574 2.472075 0.000000 41 H 8.219123 8.789847 10.064651 7.332312 5.455034 42 H 11.095168 12.212062 13.878555 11.571063 9.507487 43 H 9.719630 11.124173 13.085646 11.528963 9.238514 44 H 5.985575 7.000108 8.945268 8.242336 6.075974 45 H 4.836504 5.447481 7.241173 6.598939 4.561456 46 H 5.816600 6.899043 8.475638 6.380670 4.040604 47 H 5.393020 7.007438 8.908436 7.556053 5.157859 48 H 6.714294 8.125819 9.936721 8.085666 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475967 5.984991 4.539090 0.000000 45 H 4.538458 7.176861 6.087661 1.771928 0.000000 46 H 3.518053 6.435851 6.082569 4.762063 4.411480 47 H 4.911878 6.909239 6.005735 4.906640 4.853124 48 H 3.563957 5.171993 4.573544 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728990234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304425654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3661 3659. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001795 0.000001108 2 9 0.000000644 0.000001602 0.000001135 3 9 -0.000001175 -0.000000694 -0.000001052 4 8 -0.000000130 -0.000000804 0.000000070 5 7 0.000001629 0.000000007 -0.000000046 6 7 0.000002332 -0.000001068 0.000000234 7 7 0.000002280 -0.000001173 -0.000000542 8 7 -0.000000881 0.000000770 -0.000000180 9 7 -0.000000397 -0.000002949 -0.000002206 10 6 0.000001664 -0.000002107 -0.000000946 11 6 0.000001722 -0.000000599 0.000000508 12 6 0.000001012 -0.000000511 0.000000074 13 6 -0.000000803 0.000001107 0.000000164 14 6 -0.000000370 0.000001030 0.000000858 15 6 -0.000001596 0.000001576 0.000000610 16 6 0.000000323 0.000001496 0.000000918 17 6 -0.000000042 0.000001435 0.000000558 18 6 0.000000247 0.000000188 0.000000463 19 6 0.000000404 -0.000002784 -0.000001221 20 6 -0.000000129 -0.000000332 0.000000083 21 6 0.000000579 -0.000000310 -0.000000345 22 6 0.000000577 -0.000001107 -0.000000780 23 6 -0.000000286 -0.000001602 -0.000001063 24 6 -0.000000757 -0.000001520 -0.000001388 25 6 -0.000000329 -0.000001275 -0.000000713 26 6 -0.000000656 0.000000566 0.000000240 27 6 -0.000000676 -0.000000278 -0.000000419 28 6 -0.000001708 0.000000085 0.000000544 29 6 -0.000000747 0.000000931 -0.000000026 30 6 -0.000000140 0.000001326 0.000000698 31 6 -0.000000353 0.000001075 0.000001314 32 1 0.000002284 -0.000002338 -0.000001065 33 1 0.000001840 0.000000076 0.000000301 34 1 -0.000000301 -0.000000431 -0.000000451 35 1 -0.000000414 0.000001860 0.000001004 36 1 0.000000516 0.000001434 0.000001103 37 1 0.000000877 0.000000209 0.000000411 38 1 0.000000847 -0.000001060 -0.000000433 39 1 -0.000000995 -0.000002307 -0.000001664 40 1 -0.000000980 -0.000000947 -0.000000840 41 1 -0.000001161 -0.000000565 -0.000000724 42 1 -0.000001040 0.000000792 0.000000288 43 1 -0.000000149 0.000001938 0.000001181 44 1 0.000001345 0.000001077 0.000000626 45 1 0.000001243 0.000000360 0.000000514 46 1 -0.000002159 0.000000815 0.000000008 47 1 -0.000002061 0.000001819 0.000000714 48 1 -0.000001889 0.000001394 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002949 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000894 RMS 0.000000166 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= 5.37D-11 DEPred=-4.07D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00169 0.00331 0.00500 0.00577 Eigenvalues --- 0.00812 0.01136 0.01252 0.01623 0.01721 Eigenvalues --- 0.01859 0.01903 0.01966 0.01999 0.02025 Eigenvalues --- 0.02118 0.02132 0.02160 0.02180 0.02189 Eigenvalues --- 0.02207 0.02223 0.02236 0.02249 0.02262 Eigenvalues --- 0.02273 0.02308 0.02395 0.02475 0.02591 Eigenvalues --- 0.02746 0.03580 0.03664 0.04214 0.04461 Eigenvalues --- 0.04737 0.04896 0.05440 0.05529 0.05644 Eigenvalues --- 0.05844 0.06589 0.06865 0.07091 0.07875 Eigenvalues --- 0.08323 0.08445 0.09075 0.10790 0.11521 Eigenvalues --- 0.12018 0.13152 0.14107 0.15203 0.15439 Eigenvalues --- 0.15901 0.15928 0.15982 0.15988 0.16001 Eigenvalues --- 0.16011 0.16015 0.16054 0.16483 0.17480 Eigenvalues --- 0.18019 0.18974 0.19250 0.21493 0.22092 Eigenvalues --- 0.22230 0.22814 0.22994 0.23389 0.23942 Eigenvalues --- 0.24185 0.24464 0.24563 0.24866 0.24984 Eigenvalues --- 0.25248 0.25579 0.26174 0.26674 0.27758 Eigenvalues --- 0.29029 0.29441 0.30589 0.30628 0.31316 Eigenvalues --- 0.31717 0.32893 0.33641 0.34356 0.34560 Eigenvalues --- 0.34658 0.34702 0.34899 0.35323 0.35386 Eigenvalues --- 0.35500 0.35517 0.35572 0.35599 0.35644 Eigenvalues --- 0.35760 0.35944 0.36045 0.36632 0.37067 Eigenvalues --- 0.39405 0.40099 0.40784 0.42408 0.42635 Eigenvalues --- 0.43004 0.43449 0.44941 0.45078 0.45995 Eigenvalues --- 0.46552 0.46721 0.47054 0.47623 0.47682 Eigenvalues --- 0.48169 0.49027 0.50156 0.50817 0.51830 Eigenvalues --- 0.52748 0.53371 0.53853 0.55644 0.59504 Eigenvalues --- 0.63411 0.65257 1.27069 Eigenvalue 1 is 1.17D-08 Eigenvector: D15 D60 D54 D6 D7 1 0.21343 0.20610 0.19112 0.18961 0.18764 D66 D64 D5 D57 D14 1 0.18710 0.18193 0.16267 0.15958 0.15954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.35877300D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04350 0.26522 0.24555 0.19006 0.25567 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.174632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927860 6.677462 2 9 0 -2.006630 10.812447 2.835601 3 9 0 2.412511 9.468888 0.000285 4 8 0 1.072993 8.393392 4.471688 5 7 0 1.117134 11.170058 5.084223 6 7 0 2.152192 10.906945 5.913873 7 7 0 2.698818 12.551857 4.461744 8 7 0 -0.511449 7.358166 6.486301 9 7 0 3.789851 4.281551 11.978330 10 6 0 3.071489 11.760108 5.502092 11 6 0 1.463175 12.146044 4.227225 12 6 0 -0.104857 10.396223 5.145463 13 6 0 -0.064426 9.169049 4.193659 14 6 0 -1.365217 8.319590 4.372331 15 6 0 -1.373918 7.104410 3.433674 16 6 0 -1.499465 7.859422 5.800517 17 6 0 -2.209280 7.235699 8.040675 18 6 0 -0.890993 7.007045 7.765402 19 6 0 2.997833 4.743917 11.268246 20 6 0 0.109624 6.428801 8.681403 21 6 0 -0.108404 6.398273 10.064246 22 6 0 0.832824 5.843363 10.916334 23 6 0 2.017461 5.315873 10.389508 24 6 0 2.251182 5.348593 9.010402 25 6 0 1.300483 5.902332 8.167273 26 6 0 0.062708 9.652298 2.751562 27 6 0 1.188251 9.325195 1.997439 28 6 0 1.313655 9.799302 0.701845 29 6 0 0.353467 10.599919 0.105925 30 6 0 -0.775092 10.932393 0.846878 31 6 0 -0.898895 10.457696 2.141351 32 1 0 4.042810 11.817556 5.972682 33 1 0 0.793147 12.525551 3.469291 34 1 0 0.904151 7.946040 5.320585 35 1 0 -2.219746 8.957263 4.136012 36 1 0 -2.757806 7.022114 8.945897 37 1 0 -1.011542 6.825410 10.485917 38 1 0 0.658252 5.825207 11.985890 39 1 0 3.169834 4.940024 8.605228 40 1 0 1.475247 5.923956 7.098109 41 1 0 1.961447 8.705069 2.430504 42 1 0 0.486037 10.953354 -0.909332 43 1 0 -1.558323 11.555702 0.432441 44 1 0 -0.946320 11.045117 4.900995 45 1 0 -0.210024 10.061575 6.177805 46 1 0 -0.494869 6.482314 3.614814 47 1 0 -2.270633 6.503216 3.600055 48 1 0 -1.365143 7.426833 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649051 4.244136 4.790035 0.000000 5 N 5.471989 3.865500 5.515289 2.843770 0.000000 6 N 5.994165 5.174986 6.091493 3.092332 1.352365 7 N 7.660708 5.273626 5.430588 4.465002 2.190564 8 N 2.553176 5.243590 7.421125 2.764203 4.375915 9 N 9.348825 12.642835 13.125513 8.979879 10.105625 10 C 7.269420 5.813392 5.996151 4.048518 2.083813 11 C 6.607070 3.969212 5.092684 3.780794 1.344150 12 C 4.096419 3.020835 5.802581 2.419223 1.447700 13 C 4.035568 2.883962 4.879498 1.404516 2.488620 14 C 2.848938 2.997880 5.891256 2.441350 3.846301 15 C 3.717707 3.808879 5.631693 2.954035 5.045706 16 C 1.733226 4.215246 7.178902 2.944224 4.280185 17 C 1.717993 6.318780 9.539180 4.985102 5.940103 18 C 2.539595 6.326821 8.790384 4.077714 5.343405 19 C 8.191564 11.531748 12.232534 7.950904 9.114519 20 C 3.986055 7.607121 9.481942 4.744407 6.036083 21 C 4.704283 8.679948 10.819750 6.054165 7.005177 22 C 6.078598 9.902148 11.610339 6.934969 7.903672 23 C 6.760585 10.171880 11.195515 6.736745 7.951611 24 C 6.292508 9.279592 9.908837 5.590962 7.112693 25 C 4.975487 7.966992 8.980903 4.462564 6.106370 26 C 5.265276 2.373851 3.622808 2.358888 2.976024 27 C 6.429403 3.622389 2.346930 2.646403 3.596779 28 C 7.599785 4.074760 1.344933 4.030659 4.595958 29 C 7.843672 3.614742 2.351606 4.944326 5.068698 30 C 6.923989 2.342241 3.608237 4.795956 4.646730 31 C 5.600111 1.354588 4.065380 3.685128 3.637627 32 H 8.070174 6.888196 6.621453 4.774694 3.125411 33 H 6.765005 3.342908 4.898931 4.261204 2.133151 34 H 4.126557 4.781640 5.735836 0.974299 3.239680 35 H 2.848932 2.275564 6.230874 3.357493 4.114649 36 H 2.453863 7.229565 10.618044 6.047642 6.865357 37 H 4.432326 8.684123 11.342865 6.555518 7.251588 38 H 6.777277 10.756483 12.649448 7.951780 8.741339 39 H 7.114969 9.724697 9.753419 5.780021 7.444755 40 H 4.914971 7.361371 7.988999 3.627397 5.630770 41 H 6.571628 4.511184 2.587052 2.247871 3.719041 42 H 8.877843 4.500863 2.596602 5.987762 6.030584 43 H 7.363392 2.555110 4.506558 5.765374 5.380136 44 H 4.130572 2.333290 6.146804 3.360592 2.075338 45 H 3.542148 3.868065 6.737263 2.709208 2.045973 46 H 4.208277 4.652166 5.517001 2.616227 5.170364 47 H 3.467235 4.384469 6.609493 3.938572 5.954758 48 H 4.613249 3.474530 4.914458 3.348392 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473980 6.432657 0.000000 9 N 9.129919 11.228863 7.624245 0.000000 10 C 1.320060 1.359438 5.760487 9.918998 0.000000 11 C 2.203382 1.321551 5.650340 11.284649 2.088278 12 C 2.438352 3.602058 3.345587 9.962230 3.475132 13 C 3.300426 4.376160 2.955560 9.967155 4.273119 14 C 4.630651 5.868259 2.474294 10.036519 5.726944 15 C 5.748401 6.878865 3.182260 10.375172 6.761326 16 C 4.757609 6.437146 1.302971 8.885009 6.016480 17 C 6.084716 8.072156 2.305148 7.760264 7.402783 18 C 5.281889 7.385515 1.379651 6.862024 6.589039 19 C 8.207761 10.362519 6.482003 1.159868 9.081899 20 C 5.646688 7.874088 2.463316 5.387437 6.877754 21 C 6.531770 8.782660 3.726329 4.831213 7.724911 22 C 7.239144 9.494606 4.871026 3.508718 8.326674 23 C 7.163068 9.378811 5.079505 2.595293 8.156346 24 C 6.363456 8.530983 4.247540 3.509227 7.354500 25 C 5.554221 7.739668 2.868487 4.831981 6.674818 26 C 3.992529 4.275657 4.420518 11.307951 4.589231 27 C 4.332386 4.331970 5.187299 11.481500 4.664545 28 C 5.394001 4.861283 6.538355 12.795945 5.475136 29 C 6.087851 5.318261 7.208762 13.881084 6.152423 30 C 5.851844 5.268584 6.681894 13.747059 6.095270 31 C 4.872666 4.765845 5.351242 12.525784 5.362351 32 H 2.099312 2.151382 6.394627 9.639666 1.080842 33 H 3.231543 2.148777 6.124230 12.220782 3.147861 34 H 3.267500 5.017170 1.925724 8.129041 4.390606 35 H 5.106456 6.100777 3.316512 10.930668 6.141603 36 H 6.956520 8.969974 3.347934 7.718688 8.263720 37 H 6.897226 9.102177 4.065815 5.634881 8.115473 38 H 8.057624 10.296819 5.827833 3.491395 9.115174 39 H 6.624435 8.679304 4.887649 3.492252 7.493509 40 H 5.166319 7.237169 2.525516 5.645480 6.257470 41 H 4.125349 4.412191 4.937495 10.680429 4.472149 42 H 7.023841 6.024954 8.283462 14.883547 6.960012 43 H 6.650932 5.945659 7.440731 14.656868 6.868646 44 H 3.262788 3.968657 4.036820 10.875008 4.124963 45 H 2.522771 4.196157 2.737599 9.113384 3.756319 46 H 5.645349 6.910592 3.002138 9.651455 6.643481 47 H 6.656423 7.875533 3.486558 10.576424 7.732460 48 H 6.074517 6.861001 4.184773 11.331408 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553552 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839255 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968061 2.521201 1.506484 2.487519 17 C 7.220860 4.774909 4.810174 3.917143 4.683964 18 C 6.668592 4.355297 4.256151 3.668869 4.359652 19 C 10.330665 8.891778 8.888701 8.909282 9.277104 20 C 7.372833 5.318770 5.261093 4.931364 5.495090 21 C 8.341316 6.338615 6.491758 6.137503 6.787093 22 C 9.212237 7.410177 7.553781 7.333967 7.902541 23 C 9.215867 7.603564 7.587474 7.528031 7.942540 24 C 8.348957 6.779914 6.569546 6.589148 6.879254 25 C 7.384740 5.594763 5.322032 5.229788 5.568157 26 C 3.218332 2.512422 1.526216 2.538104 3.003482 27 C 3.606206 3.567813 2.533173 3.629264 3.682305 28 C 4.237672 4.702577 3.806453 4.778950 4.684910 29 C 4.539501 5.064435 4.351045 5.133809 5.126047 30 C 4.231966 4.383438 3.849075 4.427619 4.658709 31 C 3.575020 3.107888 2.562990 3.125096 3.624951 32 H 3.131939 4.461796 5.200856 6.636539 7.615855 33 H 1.080476 2.854821 3.539244 4.812912 5.838340 34 H 4.375841 2.655591 1.924540 2.487722 3.075447 35 H 4.872428 2.749973 2.166467 1.092105 2.154476 36 H 8.144766 5.732892 5.869190 4.953813 5.683882 37 H 8.579312 6.487930 6.781016 6.303460 7.067057 38 H 10.039808 8.262442 8.510135 8.263332 8.882931 39 H 8.602693 7.243182 6.914263 7.064388 7.216316 40 H 6.852482 5.129398 4.619205 4.608380 4.789499 41 H 3.913667 3.807968 2.725464 3.871173 3.833161 42 H 5.362977 6.109018 5.433900 6.185452 6.093891 43 H 4.886547 5.066511 4.698361 5.102199 5.371722 44 H 2.733436 1.090362 2.190364 2.807750 4.226706 45 H 3.308983 1.090311 2.180513 2.762014 4.198777 46 H 6.023855 4.220626 2.781886 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800461 4.242357 2.824887 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316427 5.202700 4.266743 1.435425 2.792144 24 C 5.538499 4.939359 3.764804 2.453769 2.421024 25 C 4.155893 3.756639 2.486857 3.720075 1.399873 26 C 3.866641 6.243124 5.748521 10.258707 6.749530 27 C 4.882184 7.240850 6.554882 10.498122 7.363961 28 C 6.137852 8.534726 7.908919 11.833942 8.745474 29 C 6.585747 8.991435 8.551316 12.879551 9.539209 30 C 5.874216 8.214205 7.955361 12.693980 9.079915 31 C 4.527826 6.848386 6.598258 11.451287 7.747347 32 H 6.812730 8.022384 7.120202 8.897828 7.200403 33 H 5.697670 7.608854 7.193525 11.235576 8.050073 34 H 2.452592 4.194869 3.175119 7.071899 3.772053 35 H 2.120057 4.267351 4.329135 9.790005 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753566 2.729236 4.584729 2.161153 38 H 6.859490 5.077101 4.648593 2.675414 3.403667 39 H 6.179939 5.875689 4.633378 2.675763 3.403989 40 H 3.778715 4.023039 2.686531 4.593561 2.150957 41 H 4.904083 7.143391 6.283378 9.740149 6.905389 42 H 7.650929 10.059240 9.629152 13.898188 10.611101 43 H 6.517836 8.773334 8.654936 13.585788 9.854569 44 H 3.356153 5.095520 4.951153 9.787919 6.059445 45 H 2.579628 3.931016 3.509179 8.029971 4.423486 46 H 2.771812 4.805730 4.202337 8.590460 5.102804 47 H 2.697411 4.501044 4.416714 9.468528 5.611708 48 H 3.440361 5.716470 5.412472 10.249633 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042376 8.997992 7.904706 6.702556 27 C 8.678800 9.581032 9.337509 8.131718 7.056588 28 C 10.061997 10.964325 10.698004 9.472057 8.421351 29 C 10.818286 11.820302 11.680843 10.510350 9.378139 30 C 10.293814 11.396384 11.419520 10.343127 9.121278 31 C 8.937341 10.064355 10.147688 9.121939 7.867677 32 H 7.958776 8.392537 8.116790 7.367846 6.879423 33 H 9.047086 10.005582 10.068158 9.183600 8.136059 34 H 5.091480 5.978189 5.818179 4.709137 3.526677 35 H 6.793391 8.061472 8.385694 7.534679 6.162442 36 H 2.942654 4.262007 5.272423 5.281552 4.281341 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238909 9.026210 8.650754 7.392221 6.418935 42 H 11.896283 12.887151 12.719679 11.529536 10.419256 43 H 11.021479 12.176223 12.282706 11.252641 9.998049 44 H 6.996744 8.149104 8.469475 7.717618 6.493453 45 H 5.341773 6.429192 6.724717 6.024396 4.851693 46 H 6.461547 7.448706 7.319075 6.159423 4.927935 47 H 6.817038 7.974634 8.117524 7.145055 5.828671 48 H 7.844091 8.946229 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559242 5.492079 6.269239 7.036528 7.090103 33 H 3.050288 3.544677 3.919454 3.900462 3.445950 34 H 3.196752 3.609167 4.993499 5.876990 5.634911 35 H 2.758508 4.040212 4.998745 5.055823 4.099581 36 H 7.296777 8.316046 9.604892 10.031242 9.209536 37 H 8.304550 9.118239 10.487070 11.128989 10.480186 38 H 10.013696 10.597168 11.981345 12.807198 12.337561 39 H 8.131738 8.174306 9.461577 10.592662 10.567068 40 H 5.898159 6.137396 7.480415 8.486086 8.320238 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993140 4.928732 4.988020 4.059297 45 H 3.461362 4.469104 5.690037 6.121688 5.431059 46 H 3.332401 3.678419 4.770592 5.476007 5.248162 47 H 4.010130 4.742977 5.666650 5.989810 5.425334 48 H 2.668727 3.205899 3.956613 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399123 0.000000 33 H 2.983698 4.162756 0.000000 34 H 4.434741 5.026436 4.940803 0.000000 35 H 2.823936 7.125605 4.717490 3.490633 0.000000 36 H 7.846058 8.836553 8.537582 5.235117 5.212419 37 H 9.101537 8.416489 9.218544 5.621952 6.806310 38 H 10.990887 9.139045 10.837216 6.998905 8.928227 39 H 9.422365 7.415715 9.463969 4.995831 8.072155 40 H 7.124662 6.526369 7.564036 2.752193 5.623873 41 H 3.367027 5.154287 4.127964 3.169633 4.522691 42 H 3.386795 7.794844 4.662452 6.930413 6.063096 43 H 2.135611 7.882609 3.961372 6.556477 4.572286 44 H 2.821869 5.161066 2.695776 3.633811 2.562410 45 H 4.113929 4.605665 3.796522 2.540020 3.070408 46 H 4.258873 7.390188 6.180686 2.647528 3.061409 47 H 4.432539 8.586684 6.758134 3.888601 2.512407 48 H 3.076589 7.833215 5.640903 3.742590 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291905 4.957376 4.303541 0.000000 40 H 4.747527 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789850 10.064657 7.332325 5.455046 42 H 11.095166 12.212058 13.878555 11.571074 9.507497 43 H 9.719625 11.124163 13.085639 11.528968 9.238519 44 H 5.985588 7.000110 8.945269 8.242344 6.075985 45 H 4.836512 5.447479 7.241172 6.598948 4.561468 46 H 5.816590 6.899038 8.475635 6.380669 4.040602 47 H 5.393015 7.007440 8.908439 7.556058 5.157862 48 H 6.714292 8.125817 9.936720 8.085665 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984978 4.539077 0.000000 45 H 4.538465 7.176857 6.087654 1.771928 0.000000 46 H 3.518056 6.435859 6.082573 4.762063 4.411481 47 H 4.911875 6.909236 6.005729 4.906640 4.853125 48 H 3.563947 5.171993 4.573546 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724456478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299892127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000005 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3669 3368. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3673 3474. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001962 0.000001327 2 9 0.000000435 0.000001912 0.000001170 3 9 -0.000001494 -0.000000617 -0.000000759 4 8 -0.000000442 -0.000000194 -0.000000382 5 7 0.000001557 -0.000000518 -0.000000103 6 7 0.000001691 -0.000001176 -0.000000225 7 7 0.000002138 -0.000001262 -0.000000479 8 7 -0.000000509 0.000000390 -0.000000021 9 7 0.000000083 -0.000003133 -0.000001881 10 6 0.000002033 -0.000001833 -0.000000683 11 6 0.000001790 -0.000000575 0.000000147 12 6 0.000001130 0.000000230 0.000000376 13 6 -0.000000236 0.000000607 0.000000107 14 6 -0.000000622 0.000001132 0.000000573 15 6 -0.000001759 0.000001339 0.000000595 16 6 -0.000000084 0.000001011 0.000000616 17 6 0.000000042 0.000001381 0.000000950 18 6 0.000000041 0.000000477 0.000000198 19 6 -0.000000465 -0.000002319 -0.000001889 20 6 -0.000000021 -0.000000327 -0.000000189 21 6 0.000000476 -0.000000398 -0.000000233 22 6 0.000000741 -0.000001215 -0.000000599 23 6 0.000000008 -0.000001846 -0.000001005 24 6 -0.000000616 -0.000001773 -0.000000920 25 6 -0.000000621 -0.000000814 -0.000000712 26 6 -0.000000184 0.000000577 0.000000191 27 6 -0.000000892 0.000000018 -0.000000274 28 6 -0.000001248 0.000000065 -0.000000034 29 6 -0.000000753 0.000000697 0.000000240 30 6 -0.000000338 0.000001339 0.000000698 31 6 -0.000000269 0.000001233 0.000000851 32 1 0.000002291 -0.000002440 -0.000001040 33 1 0.000001828 -0.000000033 0.000000410 34 1 -0.000000311 -0.000000467 -0.000000064 35 1 -0.000000187 0.000001776 0.000001118 36 1 0.000000435 0.000001471 0.000001073 37 1 0.000000926 0.000000135 0.000000284 38 1 0.000000932 -0.000001135 -0.000000591 39 1 -0.000001082 -0.000002173 -0.000001576 40 1 -0.000001040 -0.000000919 -0.000000855 41 1 -0.000001112 -0.000000601 -0.000000614 42 1 -0.000000998 0.000000775 0.000000267 43 1 -0.000000111 0.000001898 0.000001187 44 1 0.000001359 0.000000827 0.000000878 45 1 0.000001306 0.000000303 0.000000468 46 1 -0.000002026 0.000000779 0.000000012 47 1 -0.000002043 0.000001893 0.000000773 48 1 -0.000001933 0.000001541 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000335 RMS 0.000000080 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 6.82D-12 DEPred=-2.17D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00264 0.00427 0.00495 Eigenvalues --- 0.00604 0.00878 0.01113 0.01476 0.01632 Eigenvalues --- 0.01768 0.01822 0.01910 0.02035 0.02052 Eigenvalues --- 0.02101 0.02142 0.02161 0.02170 0.02205 Eigenvalues --- 0.02212 0.02229 0.02248 0.02251 0.02266 Eigenvalues --- 0.02293 0.02303 0.02340 0.02522 0.02660 Eigenvalues --- 0.03100 0.03351 0.03491 0.03947 0.04381 Eigenvalues --- 0.04842 0.04945 0.05269 0.05517 0.05550 Eigenvalues --- 0.05754 0.06002 0.06622 0.06838 0.07916 Eigenvalues --- 0.08475 0.08839 0.10187 0.11210 0.11579 Eigenvalues --- 0.12896 0.13365 0.14469 0.15146 0.15584 Eigenvalues --- 0.15798 0.15828 0.15943 0.15968 0.16001 Eigenvalues --- 0.16007 0.16014 0.16048 0.16375 0.16969 Eigenvalues --- 0.17928 0.19438 0.20725 0.21619 0.22127 Eigenvalues --- 0.22379 0.22502 0.23175 0.23501 0.23852 Eigenvalues --- 0.24079 0.24439 0.24642 0.24814 0.25126 Eigenvalues --- 0.25428 0.25616 0.26309 0.27064 0.28004 Eigenvalues --- 0.28372 0.28861 0.29941 0.30554 0.32099 Eigenvalues --- 0.32287 0.32637 0.33655 0.34451 0.34615 Eigenvalues --- 0.34700 0.34785 0.35112 0.35304 0.35447 Eigenvalues --- 0.35509 0.35558 0.35577 0.35603 0.35733 Eigenvalues --- 0.35864 0.35992 0.36077 0.37032 0.37160 Eigenvalues --- 0.38636 0.40539 0.41642 0.41959 0.43153 Eigenvalues --- 0.43219 0.43808 0.44698 0.45673 0.45956 Eigenvalues --- 0.46469 0.47037 0.47483 0.47673 0.48200 Eigenvalues --- 0.48357 0.49557 0.50929 0.52206 0.52575 Eigenvalues --- 0.53039 0.53849 0.55710 0.58817 0.61371 Eigenvalues --- 0.64079 0.67966 1.27104 Eigenvalue 1 is 2.89D-08 Eigenvector: D6 D36 D7 D64 D66 1 -0.28984 -0.25644 -0.23903 0.19992 0.19498 D37 D30 D68 D33 D38 1 -0.19314 -0.18937 0.18559 -0.17956 -0.17911 Eigenvalue 2 is 4.61D-06 Eigenvector: D16 D15 D14 D6 D7 1 0.34123 0.33613 0.27376 -0.21792 -0.18535 D64 D9 D68 D47 D13 1 -0.16017 -0.15996 -0.15759 -0.15727 0.15377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.97873566D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16605 0.07836 -0.01950 0.51882 0.25628 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.283096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927862 6.677468 2 9 0 -2.006638 10.812442 2.835593 3 9 0 2.412518 9.468882 0.000300 4 8 0 1.072988 8.393396 4.471692 5 7 0 1.117131 11.170063 5.084219 6 7 0 2.152191 10.906948 5.913865 7 7 0 2.698821 12.551855 4.461733 8 7 0 -0.511452 7.358165 6.486302 9 7 0 3.789858 4.281549 11.978320 10 6 0 3.071491 11.760107 5.502081 11 6 0 1.463177 12.146041 4.227215 12 6 0 -0.104859 10.396231 5.145463 13 6 0 -0.064432 9.169053 4.193666 14 6 0 -1.365222 8.319593 4.372335 15 6 0 -1.373922 7.104413 3.433679 16 6 0 -1.499467 7.859424 5.800522 17 6 0 -2.209284 7.235694 8.040674 18 6 0 -0.890995 7.007042 7.765402 19 6 0 2.997838 4.743916 11.268240 20 6 0 0.109622 6.428798 8.681402 21 6 0 -0.108408 6.398262 10.064243 22 6 0 0.832822 5.843353 10.916330 23 6 0 2.017462 5.315870 10.389504 24 6 0 2.251184 5.348599 9.010397 25 6 0 1.300485 5.902339 8.167271 26 6 0 0.062705 9.652299 2.751569 27 6 0 1.188251 9.325193 1.997451 28 6 0 1.313660 9.799298 0.701858 29 6 0 0.353476 10.599915 0.105932 30 6 0 -0.775088 10.932389 0.846878 31 6 0 -0.898896 10.457694 2.141352 32 1 0 4.042812 11.817554 5.972671 33 1 0 0.793151 12.525545 3.469277 34 1 0 0.904156 7.946050 5.320596 35 1 0 -2.219751 8.957265 4.136017 36 1 0 -2.757808 7.022105 8.945897 37 1 0 -1.011546 6.825395 10.485917 38 1 0 0.658248 5.825192 11.985885 39 1 0 3.169839 4.940037 8.605224 40 1 0 1.475250 5.923972 7.098107 41 1 0 1.961445 8.705068 2.430521 42 1 0 0.486053 10.953348 -0.909326 43 1 0 -1.558319 11.555694 0.432438 44 1 0 -0.946322 11.045126 4.900988 45 1 0 -0.210032 10.061594 6.177807 46 1 0 -0.494871 6.482320 3.614818 47 1 0 -2.270636 6.503217 3.600059 48 1 0 -1.365145 7.426839 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649051 4.244137 4.790027 0.000000 5 N 5.471995 3.865507 5.515276 2.843768 0.000000 6 N 5.994171 5.174993 6.091474 3.092328 1.352365 7 N 7.660716 5.273635 5.430568 4.464999 2.190567 8 N 2.553179 5.243594 7.421115 2.764201 4.375921 9 N 9.348826 12.642839 13.125488 8.979873 10.105627 10 C 7.269427 5.813400 5.996128 4.048513 2.083814 11 C 6.607077 3.969221 5.092665 3.780789 1.344149 12 C 4.096427 3.020842 5.802574 2.419224 1.447697 13 C 4.035567 2.883964 4.879497 1.404517 2.488617 14 C 2.848939 2.997880 5.891254 2.441349 3.846301 15 C 3.717708 3.808873 5.631689 2.954034 5.045704 16 C 1.733230 4.215250 7.178896 2.944221 4.280187 17 C 1.717992 6.318786 9.539172 4.985099 5.940111 18 C 2.539596 6.326827 8.790373 4.077711 5.343412 19 C 8.191565 11.531752 12.232512 7.950900 9.114523 20 C 3.986056 7.607126 9.481928 4.744404 6.036090 21 C 4.704282 8.679956 10.819737 6.054162 7.005188 22 C 6.078597 9.902155 11.610323 6.934966 7.903682 23 C 6.760586 10.171885 11.195496 6.736742 7.951617 24 C 6.292508 9.279592 9.908815 5.590955 7.112692 25 C 4.975488 7.966991 8.980882 4.462557 6.106368 26 C 5.265277 2.373852 3.622808 2.358884 2.976017 27 C 6.429400 3.622390 2.346931 2.646394 3.596768 28 C 7.599784 4.074760 1.344933 4.030650 4.595945 29 C 7.843675 3.614742 2.351605 4.944319 5.068687 30 C 6.923994 2.342241 3.608237 4.795952 4.646724 31 C 5.600114 1.354588 4.065380 3.685124 3.637623 32 H 8.070180 6.888204 6.621430 4.774689 3.125412 33 H 6.765014 3.342917 4.898911 4.261197 2.133151 34 H 4.126565 4.781648 5.735828 0.974300 3.239674 35 H 2.848932 2.275566 6.230877 3.357493 4.114650 36 H 2.453862 7.229573 10.618036 6.047640 6.865367 37 H 4.432326 8.684135 11.342857 6.555518 7.251603 38 H 6.777275 10.756492 12.649434 7.951778 8.741350 39 H 7.114970 9.724695 9.753393 5.780013 7.444750 40 H 4.914973 7.361366 7.988975 3.627385 5.630760 41 H 6.571622 4.511185 2.587055 2.247860 3.719029 42 H 8.877847 4.500864 2.596599 5.987754 6.030572 43 H 7.363396 2.555107 4.506559 5.765370 5.380132 44 H 4.130585 2.333296 6.146795 3.360593 2.075336 45 H 3.542156 3.868069 6.737259 2.709217 2.045972 46 H 4.208278 4.652159 5.516992 2.616223 5.170360 47 H 3.467237 4.384464 6.609490 3.938571 5.954758 48 H 4.613249 3.474518 4.914456 3.348389 5.237523 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473985 6.432663 0.000000 9 N 9.129922 11.228864 7.624244 0.000000 10 C 1.320059 1.359438 5.760491 9.918999 0.000000 11 C 2.203379 1.321552 5.650344 11.284649 2.088277 12 C 2.438350 3.602058 3.345596 9.962234 3.475131 13 C 3.300422 4.376160 2.955558 9.967150 4.273116 14 C 4.630650 5.868260 2.474292 10.036516 5.726943 15 C 5.748397 6.878862 3.182256 10.375166 6.761321 16 C 4.757610 6.437149 1.302969 8.885006 6.016481 17 C 6.084726 8.072167 2.305147 7.760266 7.402793 18 C 5.281897 7.385524 1.379651 6.862024 6.589047 19 C 8.207765 10.362522 6.482002 1.159868 9.081902 20 C 5.646696 7.874096 2.463315 5.387437 6.877761 21 C 6.531783 8.782674 3.726328 4.831215 7.724924 22 C 7.239156 9.494618 4.871025 3.508720 8.326686 23 C 7.163075 9.378817 5.079505 2.595293 8.156351 24 C 6.363455 8.530980 4.247538 3.509227 7.354496 25 C 5.554219 7.739665 2.868485 4.831980 6.674814 26 C 3.992520 4.275651 4.420513 11.307942 4.589222 27 C 4.332370 4.331957 5.187290 11.481483 4.664529 28 C 5.393983 4.861266 6.538345 12.795925 5.475115 29 C 6.087835 5.318244 7.208756 13.881069 6.152404 30 C 5.851835 5.268576 6.681892 13.747050 6.095261 31 C 4.872661 4.765842 5.351241 12.525778 5.362346 32 H 2.099311 2.151382 6.394630 9.639666 1.080842 33 H 3.231541 2.148777 6.124234 12.220783 3.147860 34 H 3.267488 5.017161 1.925727 8.129030 4.390593 35 H 5.106456 6.100780 3.316511 10.930665 6.141604 36 H 6.956531 8.969987 3.347934 7.718689 8.263731 37 H 6.897244 9.102196 4.065816 5.634883 8.115491 38 H 8.057638 10.296834 5.827832 3.491400 9.115188 39 H 6.624428 8.679294 4.887646 3.492249 7.493498 40 H 5.166307 7.237156 2.525511 5.645479 6.257455 41 H 4.125330 4.412178 4.937482 10.680406 4.472130 42 H 7.023824 6.024934 8.283457 14.883529 6.959992 43 H 6.650925 5.945654 7.440729 14.656861 6.868640 44 H 3.262790 3.968658 4.036832 10.875017 4.124964 45 H 2.522774 4.196158 2.737618 9.113396 3.756320 46 H 5.645342 6.910585 3.002132 9.651449 6.643472 47 H 6.656422 7.875532 3.486554 10.576420 7.732457 48 H 6.074510 6.860993 4.184769 11.331402 6.938682 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346217 1.553550 0.000000 14 C 4.760526 2.549249 1.563829 0.000000 15 C 5.839250 3.921325 2.560290 1.535517 0.000000 16 C 5.443127 2.968067 2.521198 1.506484 2.487519 17 C 7.220869 4.774919 4.810171 3.917141 4.683959 18 C 6.668598 4.355307 4.256148 3.668867 4.359647 19 C 10.330666 8.891783 8.888697 8.909279 9.277100 20 C 7.372839 5.318778 5.261090 4.931362 5.495085 21 C 8.341327 6.338626 6.491756 6.137500 6.787088 22 C 9.212246 7.410186 7.553778 7.333964 7.902535 23 C 9.215871 7.603571 7.587471 7.528029 7.942536 24 C 8.348952 6.779916 6.569540 6.589144 6.879249 25 C 7.384736 5.594764 5.322026 5.229784 5.568153 26 C 3.218323 2.512417 1.526215 2.538103 3.003480 27 C 3.606191 3.567805 2.533171 3.629261 3.682301 28 C 4.237654 4.702569 3.806451 4.778948 4.684906 29 C 4.539485 5.064428 4.351044 5.133809 5.126045 30 C 4.231957 4.383435 3.849074 4.427619 4.658705 31 C 3.575015 3.107886 2.562990 3.125095 3.624948 32 H 3.131938 4.461795 5.200853 6.636538 7.615851 33 H 1.080476 2.854820 3.539240 4.812912 5.838333 34 H 4.375832 2.655592 1.924544 2.487731 3.075459 35 H 4.872430 2.749977 2.166467 1.092105 2.154476 36 H 8.144777 5.732902 5.869188 4.953811 5.683878 37 H 8.579329 6.487943 6.781017 6.303459 7.067053 38 H 10.039821 8.262452 8.510133 8.263329 8.882925 39 H 8.602683 7.243180 6.914256 7.064384 7.216313 40 H 6.852467 5.129393 4.619194 4.608375 4.789495 41 H 3.913653 3.807959 2.725461 3.871168 3.833157 42 H 5.362960 6.109011 5.433899 6.185452 6.093889 43 H 4.886541 5.066508 4.698360 5.102198 5.371717 44 H 2.733435 1.090363 2.190362 2.807754 4.226708 45 H 3.308981 1.090311 2.180515 2.762021 4.198785 46 H 6.023846 4.220626 2.781884 2.169542 1.092035 47 H 6.795303 4.715339 3.510896 2.171498 1.092344 48 H 5.800451 4.242355 2.824886 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734862 6.613641 5.702161 0.000000 20 C 3.596572 2.537506 1.474672 4.227570 0.000000 21 C 4.716923 3.034766 2.503543 3.719574 1.400257 22 C 5.972906 4.411623 3.775456 2.453548 2.420881 23 C 6.316424 5.202702 4.266743 1.435425 2.792145 24 C 5.538495 4.939359 3.764802 2.453770 2.421024 25 C 4.155889 3.756639 2.486856 3.720075 1.399873 26 C 3.866639 6.243120 5.748517 10.258699 6.749525 27 C 4.882177 7.240843 6.554872 10.498106 7.363949 28 C 6.137847 8.534719 7.908910 11.833925 8.745462 29 C 6.585745 8.991433 8.551311 12.879538 9.539202 30 C 5.874217 8.214206 7.955360 12.693973 9.079912 31 C 4.527826 6.848387 6.598257 11.451283 7.747346 32 H 6.812729 8.022392 7.120208 8.897830 7.200409 33 H 5.697673 7.608864 7.193533 11.235578 8.050080 34 H 2.452597 4.194870 3.175118 7.071890 3.772049 35 H 2.120057 4.267349 4.329133 9.790003 5.699092 36 H 3.489687 1.079781 2.208798 6.611420 2.940089 37 H 4.822884 2.753567 2.729237 4.584730 2.161153 38 H 6.859486 5.077100 4.648592 2.675416 3.403665 39 H 6.179935 5.875689 4.633377 2.675762 3.403989 40 H 3.778710 4.023038 2.686529 4.593562 2.150956 41 H 4.904072 7.143379 6.283363 9.740129 6.905372 42 H 7.650928 10.059239 9.629147 13.898173 10.611093 43 H 6.517837 8.773336 8.654936 13.585783 9.854567 44 H 3.356163 5.095535 4.951167 9.787928 6.059458 45 H 2.579639 3.931029 3.509196 8.029984 4.423502 46 H 2.771810 4.805725 4.202332 8.590456 5.102798 47 H 2.697413 4.501039 4.416710 9.468524 5.611703 48 H 3.440360 5.716466 5.412467 10.249628 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399154 0.000000 25 C 2.414420 2.789178 2.407555 1.386117 0.000000 26 C 8.005826 9.042371 8.997986 7.904695 6.702546 27 C 8.678790 9.581020 9.337495 8.131700 7.056572 28 C 10.061987 10.964312 10.697988 9.472038 8.421333 29 C 10.818280 11.820295 11.680832 10.510334 9.378125 30 C 10.293813 11.396382 11.419515 10.343118 9.121269 31 C 8.937341 10.064354 10.147685 9.121932 7.867670 32 H 7.958788 8.392548 8.116794 7.367842 6.879418 33 H 9.047098 10.005592 10.068162 9.183596 8.136055 34 H 5.091475 5.978182 5.818172 4.709126 3.526668 35 H 6.793389 8.061470 8.385692 7.534674 6.162438 36 H 2.942652 4.262005 5.272423 5.281551 4.281340 37 H 1.084394 2.133391 3.385683 3.873434 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873013 39 H 3.873249 3.408642 2.157053 1.083982 2.147630 40 H 3.395715 3.872730 3.390733 2.142424 1.083569 41 H 8.238893 9.026193 8.650735 7.392199 6.418914 42 H 11.896277 12.887142 12.719667 11.529519 10.419241 43 H 11.021480 12.176222 12.282703 11.252632 9.998041 44 H 6.996760 8.149118 8.469486 7.717623 6.493458 45 H 5.341789 6.429207 6.724732 6.024407 4.851704 46 H 6.461540 7.448700 7.319071 6.159417 4.927931 47 H 6.817032 7.974628 8.117521 7.145051 5.828669 48 H 7.844085 8.946223 8.938038 7.824648 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394884 2.378960 2.720484 2.394076 1.384315 32 H 5.559234 5.492063 6.269219 7.036510 7.090094 33 H 3.050278 3.544662 3.919434 3.900443 3.445939 34 H 3.196753 3.609161 4.993493 5.876987 5.634912 35 H 2.758510 4.040213 4.998747 5.055827 4.099586 36 H 7.296775 8.316039 9.604886 10.031241 9.209539 37 H 8.304550 9.118232 10.487064 11.128988 10.480190 38 H 10.013691 10.597156 11.981333 12.807191 12.337560 39 H 8.131726 8.174286 9.461554 10.592643 10.567055 40 H 5.898144 6.137375 7.480392 8.486068 8.320224 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404896 2.147714 1.083161 2.162213 43 H 3.410132 3.868856 3.377244 2.162193 1.083384 44 H 2.752836 3.993132 4.928722 4.988011 4.059291 45 H 3.461361 4.469101 5.690032 6.121683 5.431057 46 H 3.332395 3.678410 4.770583 5.475999 5.248154 47 H 4.010129 4.742974 5.666648 5.989810 5.425332 48 H 2.668723 3.205896 3.956609 4.270778 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399118 0.000000 33 H 2.983692 4.162755 0.000000 34 H 4.434743 5.026421 4.940797 0.000000 35 H 2.823939 7.125605 4.717493 3.490642 0.000000 36 H 7.846060 8.836563 8.537595 5.235118 5.212417 37 H 9.101541 8.416507 9.218562 5.621950 6.806310 38 H 10.990887 9.139060 10.837230 6.998898 8.928224 39 H 9.422355 7.415703 9.463960 4.995820 8.072151 40 H 7.124649 6.526353 7.564022 2.752180 5.623867 41 H 3.367026 5.154269 4.127950 3.169622 4.522690 42 H 3.386796 7.794823 4.662432 6.930409 6.063102 43 H 2.135610 7.882603 3.961365 6.556478 4.572289 44 H 2.821865 5.161066 2.695775 3.633814 2.562414 45 H 4.113927 4.605666 3.796520 2.540029 3.070410 46 H 4.258865 7.390180 6.180675 2.647539 3.061407 47 H 4.432537 8.586681 6.758130 3.888614 2.512408 48 H 3.076581 7.833206 5.640890 3.742600 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726898 2.457341 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747526 4.298136 4.956573 2.472076 0.000000 41 H 8.219114 8.789838 10.064640 7.332300 5.455020 42 H 11.095166 12.212058 13.878548 11.571053 9.507477 43 H 9.719629 11.124169 13.085640 11.528956 9.238506 44 H 5.985605 7.000130 8.945285 8.242345 6.075982 45 H 4.836526 5.447497 7.241187 6.598957 4.561474 46 H 5.816584 6.899033 8.475628 6.380665 4.040599 47 H 5.393011 7.007435 8.908432 7.556055 5.157861 48 H 6.714287 8.125814 9.936714 8.085660 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518453 0.000000 44 H 4.475956 5.984970 4.539071 0.000000 45 H 4.538461 7.176852 6.087650 1.771927 0.000000 46 H 3.518047 6.435850 6.082564 4.762062 4.411490 47 H 4.911871 6.909236 6.005726 4.906645 4.853135 48 H 3.563945 5.171990 4.573537 4.424017 4.756350 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774655 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): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4732548736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4307983897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3670 3580. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001549 0.000001572 0.000000488 2 9 0.000000819 0.000001906 0.000001462 3 9 -0.000001779 -0.000000532 -0.000000418 4 8 -0.000000344 -0.000000406 0.000000955 5 7 0.000004218 0.000000052 -0.000000651 6 7 0.000001569 -0.000001744 0.000000759 7 7 0.000001349 -0.000002606 -0.000000948 8 7 0.000000454 0.000000252 0.000001214 9 7 0.000000160 -0.000003130 -0.000001643 10 6 0.000001739 -0.000001364 -0.000000239 11 6 0.000001355 0.000001185 -0.000000572 12 6 -0.000001236 0.000000291 0.000000973 13 6 0.000000765 -0.000000700 -0.000000608 14 6 -0.000000731 0.000001821 0.000001285 15 6 -0.000001889 0.000001981 0.000000180 16 6 -0.000002555 0.000001805 -0.000000539 17 6 0.000000607 0.000001133 0.000001882 18 6 -0.000000949 0.000000459 0.000000554 19 6 -0.000000722 -0.000002425 -0.000002214 20 6 0.000000319 -0.000000291 -0.000000978 21 6 -0.000000003 -0.000000043 0.000000819 22 6 0.000001057 -0.000001427 -0.000000125 23 6 -0.000000202 -0.000001471 -0.000001606 24 6 0.000000146 -0.000002000 -0.000000100 25 6 -0.000001043 -0.000001002 -0.000001206 26 6 -0.000000576 0.000000490 0.000000064 27 6 -0.000000541 0.000000104 -0.000000562 28 6 -0.000000801 0.000000081 -0.000000597 29 6 -0.000000690 0.000000468 -0.000000086 30 6 -0.000000464 0.000001451 0.000001311 31 6 -0.000000762 0.000001465 -0.000000058 32 1 0.000002420 -0.000002532 -0.000001061 33 1 0.000001870 -0.000000018 0.000000788 34 1 -0.000000817 0.000000044 -0.000001156 35 1 -0.000000196 0.000001782 0.000001134 36 1 0.000000483 0.000001578 0.000000933 37 1 0.000001006 0.000000000 0.000000087 38 1 0.000000957 -0.000001096 -0.000000530 39 1 -0.000001084 -0.000002230 -0.000001750 40 1 -0.000000986 -0.000001087 -0.000000797 41 1 -0.000001088 -0.000000547 -0.000000762 42 1 -0.000001213 0.000000852 0.000000432 43 1 0.000000114 0.000001897 0.000001032 44 1 0.000001893 0.000000486 0.000000965 45 1 0.000001442 -0.000000057 0.000000351 46 1 -0.000001586 0.000000272 0.000000092 47 1 -0.000001954 0.000002030 0.000000743 48 1 -0.000002076 0.000001253 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001606 RMS 0.000000348 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 7.59D-11 DEPred=-8.28D-12 R=-9.17D+00 Trust test=-9.17D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00276 0.00347 0.00484 Eigenvalues --- 0.00591 0.00909 0.01184 0.01247 0.01728 Eigenvalues --- 0.01819 0.01916 0.01986 0.02014 0.02124 Eigenvalues --- 0.02132 0.02150 0.02156 0.02162 0.02196 Eigenvalues --- 0.02209 0.02230 0.02245 0.02255 0.02275 Eigenvalues --- 0.02276 0.02334 0.02374 0.02472 0.02554 Eigenvalues --- 0.03002 0.03117 0.03523 0.03779 0.04370 Eigenvalues --- 0.04546 0.05040 0.05194 0.05286 0.05521 Eigenvalues --- 0.05628 0.06252 0.06528 0.07143 0.07347 Eigenvalues --- 0.08248 0.08490 0.08504 0.09884 0.12363 Eigenvalues --- 0.12732 0.13371 0.14472 0.15103 0.15369 Eigenvalues --- 0.15851 0.15917 0.15966 0.15995 0.16008 Eigenvalues --- 0.16019 0.16037 0.16071 0.16265 0.17508 Eigenvalues --- 0.18865 0.19071 0.19957 0.22023 0.22095 Eigenvalues --- 0.22394 0.22687 0.23033 0.23247 0.23605 Eigenvalues --- 0.24136 0.24315 0.24596 0.24805 0.25010 Eigenvalues --- 0.25332 0.25799 0.26101 0.26280 0.27199 Eigenvalues --- 0.28363 0.29585 0.30048 0.30352 0.32171 Eigenvalues --- 0.32280 0.32467 0.33955 0.34248 0.34508 Eigenvalues --- 0.34624 0.34806 0.34978 0.35319 0.35413 Eigenvalues --- 0.35497 0.35527 0.35545 0.35587 0.35605 Eigenvalues --- 0.35781 0.35948 0.36170 0.36505 0.36978 Eigenvalues --- 0.38553 0.39337 0.40890 0.41767 0.42217 Eigenvalues --- 0.42965 0.43525 0.44191 0.45636 0.45899 Eigenvalues --- 0.46108 0.46969 0.47106 0.47207 0.47806 Eigenvalues --- 0.48107 0.49138 0.49351 0.51247 0.51595 Eigenvalues --- 0.52990 0.53448 0.54929 0.55983 0.59582 Eigenvalues --- 0.64232 0.66280 1.26836 Eigenvalue 1 is 1.52D-08 Eigenvector: D19 D18 D17 D16 D15 1 0.40198 0.38908 0.35793 0.33097 0.31807 D14 D66 D65 D64 D68 1 0.28692 0.15634 0.13872 0.13592 0.12350 Eigenvalue 2 is 7.39D-06 Eigenvector: D76 D75 D74 D73 D13 1 -0.27128 -0.26729 -0.23134 -0.22736 0.18753 D15 D106 D105 D14 D101 1 0.17100 0.16880 0.16873 0.16608 -0.16354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.79278560D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03574 0.08326 0.29848 0.35912 0.22339 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73575 0.00000 0.00000 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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3.10877 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.993452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927866 6.677467 2 9 0 -2.006635 10.812449 2.835587 3 9 0 2.412515 9.468870 0.000294 4 8 0 1.072993 8.393413 4.471701 5 7 0 1.117128 11.170074 5.084226 6 7 0 2.152178 10.906968 5.913889 7 7 0 2.698824 12.551853 4.461736 8 7 0 -0.511452 7.358177 6.486307 9 7 0 3.789857 4.281535 11.978313 10 6 0 3.071482 11.760120 5.502100 11 6 0 1.463181 12.146043 4.227213 12 6 0 -0.104865 10.396241 5.145466 13 6 0 -0.064428 9.169064 4.193665 14 6 0 -1.365216 8.319602 4.372337 15 6 0 -1.373910 7.104418 3.433686 16 6 0 -1.499466 7.859436 5.800523 17 6 0 -2.209285 7.235695 8.040677 18 6 0 -0.890996 7.007044 7.765405 19 6 0 2.997838 4.743904 11.268233 20 6 0 0.109621 6.428794 8.681402 21 6 0 -0.108402 6.398264 10.064245 22 6 0 0.832830 5.843353 10.916330 23 6 0 2.017463 5.315861 10.389499 24 6 0 2.251177 5.348582 9.010393 25 6 0 1.300477 5.902324 8.167267 26 6 0 0.062708 9.652306 2.751565 27 6 0 1.188255 9.325200 1.997448 28 6 0 1.313659 9.799290 0.701849 29 6 0 0.353469 10.599896 0.105917 30 6 0 -0.775093 10.932375 0.846864 31 6 0 -0.898898 10.457694 2.141343 32 1 0 4.042800 11.817569 5.972696 33 1 0 0.793162 12.525540 3.469266 34 1 0 0.904149 7.946065 5.320601 35 1 0 -2.219745 8.957273 4.136013 36 1 0 -2.757814 7.022099 8.945895 37 1 0 -1.011538 6.825402 10.485920 38 1 0 0.658264 5.825197 11.985885 39 1 0 3.169827 4.940011 8.605216 40 1 0 1.475236 5.923948 7.098102 41 1 0 1.961452 8.705082 2.430523 42 1 0 0.486039 10.953318 -0.909344 43 1 0 -1.558326 11.555675 0.432419 44 1 0 -0.946328 11.045133 4.900995 45 1 0 -0.210032 10.061596 6.177809 46 1 0 -0.494854 6.482331 3.614825 47 1 0 -2.270620 6.503217 3.600071 48 1 0 -1.365140 7.426838 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.727995 5.419685 0.000000 4 O 4.649049 4.244139 4.790032 0.000000 5 N 5.471992 3.865510 5.515296 2.843761 0.000000 6 N 5.994162 5.174998 6.091511 3.092330 1.352366 7 N 7.660710 5.273635 5.430583 4.464980 2.190563 8 N 2.553173 5.243599 7.421116 2.764202 4.375918 9 N 9.348826 12.642848 13.125489 8.979873 10.105636 10 C 7.269418 5.813402 5.996160 4.048505 2.083812 11 C 6.607077 3.969222 5.092675 3.780774 1.344150 12 C 4.096422 3.020844 5.802587 2.419220 1.447700 13 C 4.035569 2.883966 4.879498 1.404516 2.488617 14 C 2.848939 2.997883 5.891250 2.441349 3.846298 15 C 3.717704 3.808879 5.631681 2.954034 5.045702 16 C 1.733226 4.215252 7.178895 2.944222 4.280183 17 C 1.717993 6.318797 9.539176 4.985103 5.940115 18 C 2.539594 6.326837 8.790377 4.077715 5.343417 19 C 8.191565 11.531761 12.232512 7.950898 9.114531 20 C 3.986055 7.607136 9.481931 4.744406 6.036098 21 C 4.704285 8.679967 10.819739 6.054161 7.005190 22 C 6.078601 9.902165 11.610323 6.934963 7.903683 23 C 6.760586 10.171894 11.195496 6.736741 7.951625 24 C 6.292507 9.279604 9.908819 5.590961 7.112709 25 C 4.975485 7.967003 8.980887 4.462565 6.106386 26 C 5.265279 2.373852 3.622808 2.358888 2.976025 27 C 6.429402 3.622390 2.346930 2.646401 3.596779 28 C 7.599784 4.074761 1.344933 4.030657 4.595966 29 C 7.843674 3.614743 2.351606 4.944325 5.068712 30 C 6.923994 2.342242 3.608238 4.795956 4.646745 31 C 5.600117 1.354588 4.065381 3.685129 3.637637 32 H 8.070169 6.888206 6.621465 4.774682 3.125410 33 H 6.765017 3.342917 4.898908 4.261179 2.133152 34 H 4.126553 4.781644 5.735832 0.974300 3.239671 35 H 2.848937 2.275566 6.230870 3.357491 4.114646 36 H 2.453864 7.229584 10.618040 6.047644 6.865374 37 H 4.432330 8.684144 11.342857 6.555513 7.251599 38 H 6.777282 10.756502 12.649433 7.951773 8.741348 39 H 7.114966 9.724706 9.753398 5.780021 7.444772 40 H 4.914966 7.361380 7.988983 3.627402 5.630788 41 H 6.571624 4.511185 2.587053 2.247867 3.719033 42 H 8.877844 4.500864 2.596602 5.987761 6.030600 43 H 7.363398 2.555109 4.506559 5.765374 5.380154 44 H 4.130579 2.333303 6.146812 3.360590 2.075340 45 H 3.542152 3.868076 6.737267 2.709205 2.045972 46 H 4.208278 4.652163 5.516978 2.616222 5.170354 47 H 3.467230 4.384474 6.609482 3.938569 5.954755 48 H 4.613244 3.474525 4.914451 3.348396 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473981 6.432653 0.000000 9 N 9.129929 11.228866 7.624245 0.000000 10 C 1.320060 1.359438 5.760484 9.919003 0.000000 11 C 2.203384 1.321550 5.650340 11.284656 2.088278 12 C 2.438352 3.602058 3.345594 9.962243 3.475131 13 C 3.300428 4.376150 2.955562 9.967156 4.273114 14 C 4.630649 5.868250 2.474292 10.036515 5.726938 15 C 5.748399 6.878851 3.182251 10.375154 6.761317 16 C 4.757605 6.437139 1.302970 8.885010 6.016473 17 C 6.084722 8.072167 2.305148 7.760267 7.402790 18 C 5.281897 7.385522 1.379652 6.862025 6.589045 19 C 8.207771 10.362523 6.482002 1.159868 9.081905 20 C 5.646699 7.874097 2.463316 5.387437 6.877762 21 C 6.531776 8.782669 3.726329 4.831213 7.724916 22 C 7.239150 9.494613 4.871025 3.508717 8.326678 23 C 7.163080 9.378817 5.079505 2.595292 8.156353 24 C 6.363474 8.530990 4.247541 3.509227 7.354512 25 C 5.554239 7.739676 2.868488 4.831981 6.674830 26 C 3.992537 4.275648 4.420518 11.307948 4.589231 27 C 4.332395 4.331954 5.187295 11.481487 4.664543 28 C 5.394017 4.861279 6.538349 12.795930 5.475144 29 C 6.087872 5.318269 7.208758 13.881074 6.152439 30 C 5.851863 5.268596 6.681894 13.747058 6.095287 31 C 4.872680 4.765850 5.351245 12.525787 5.362361 32 H 2.099310 2.151382 6.394622 9.639670 1.080842 33 H 3.231545 2.148775 6.124230 12.220789 3.147860 34 H 3.267494 5.017150 1.925723 8.129035 4.390591 35 H 5.106453 6.100772 3.316512 10.930668 6.141598 36 H 6.956529 8.969992 3.347935 7.718694 8.263731 37 H 6.897228 9.102187 4.065813 5.634881 8.115476 38 H 8.057625 10.296825 5.827832 3.491393 9.115174 39 H 6.624457 8.679310 4.887649 3.492250 7.493523 40 H 5.166343 7.237177 2.525517 5.645480 6.257486 41 H 4.125350 4.412164 4.937488 10.680409 4.472137 42 H 7.023865 6.024967 8.283458 14.883535 6.960033 43 H 6.650953 5.945679 7.440732 14.656870 6.868667 44 H 3.262788 3.968663 4.036828 10.875024 4.124964 45 H 2.522765 4.196156 2.737609 9.113401 3.756315 46 H 5.645343 6.910567 3.002131 9.651435 6.643464 47 H 6.656419 7.875521 3.486543 10.576397 7.732451 48 H 6.074521 6.860990 4.184767 11.331392 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346210 1.553551 0.000000 14 C 4.760519 2.549243 1.563828 0.000000 15 C 5.839243 3.921321 2.560288 1.535517 0.000000 16 C 5.443122 2.968061 2.521200 1.506483 2.487516 17 C 7.220875 4.774922 4.810179 3.917145 4.683957 18 C 6.668603 4.355311 4.256156 3.668870 4.359642 19 C 10.330673 8.891791 8.888702 8.909278 9.277087 20 C 7.372846 5.318785 5.261098 4.931363 5.495076 21 C 8.341330 6.338629 6.491762 6.137503 6.787082 22 C 9.212249 7.410191 7.553783 7.333966 7.902528 23 C 9.215877 7.603579 7.587477 7.528029 7.942524 24 C 8.348966 6.779930 6.569549 6.589145 6.879236 25 C 7.384750 5.594780 5.322036 5.229785 5.568139 26 C 3.218320 2.512425 1.526217 2.538103 3.003480 27 C 3.606188 3.567814 2.533172 3.629261 3.682300 28 C 4.237664 4.702583 3.806454 4.778946 4.684900 29 C 4.539506 5.064444 4.351046 5.133805 5.126036 30 C 4.231976 4.383448 3.849076 4.427616 4.658699 31 C 3.575023 3.107896 2.562993 3.125095 3.624947 32 H 3.131939 4.461794 5.200852 6.636533 7.615847 33 H 1.080475 2.854823 3.539230 4.812904 5.838324 34 H 4.375824 2.655587 1.924540 2.487721 3.075447 35 H 4.872424 2.749971 2.166464 1.092105 2.154477 36 H 8.144788 5.732908 5.869197 4.953815 5.683874 37 H 8.579328 6.487942 6.781020 6.303461 7.067048 38 H 10.039820 8.262454 8.510136 8.263332 8.882919 39 H 8.602700 7.243198 6.914266 7.064384 7.216296 40 H 6.852490 5.129416 4.619210 4.608376 4.789477 41 H 3.913640 3.807965 2.725462 3.871170 3.833158 42 H 5.362986 6.109028 5.433901 6.185447 6.093878 43 H 4.886564 5.066522 4.698363 5.102197 5.371713 44 H 2.733444 1.090362 2.190365 2.807751 4.226708 45 H 3.308985 1.090311 2.180514 2.762014 4.198777 46 H 6.023833 4.220621 2.781880 2.169544 1.092037 47 H 6.795297 4.715334 3.510894 2.171498 1.092344 48 H 5.800450 4.242357 2.824888 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734865 6.613643 5.702161 0.000000 20 C 3.596576 2.537507 1.474673 4.227570 0.000000 21 C 4.716928 3.034770 2.503544 3.719573 1.400258 22 C 5.972911 4.411627 3.775458 2.453545 2.420883 23 C 6.316428 5.202704 4.266744 1.435424 2.792145 24 C 5.538500 4.939359 3.764804 2.453768 2.421024 25 C 4.155893 3.756639 2.486857 3.720075 1.399873 26 C 3.866641 6.243129 5.748526 10.258705 6.749533 27 C 4.882180 7.240851 6.554880 10.498109 7.363956 28 C 6.137848 8.534726 7.908916 11.833928 8.745468 29 C 6.585744 8.991439 8.551317 12.879542 9.539208 30 C 5.874215 8.214213 7.955367 12.693979 9.079920 31 C 4.527827 6.848396 6.598266 11.451290 7.747355 32 H 6.812721 8.022387 7.120204 8.897831 7.200408 33 H 5.697669 7.608873 7.193539 11.235583 8.050087 34 H 2.452589 4.194867 3.175118 7.071894 3.772051 35 H 2.120057 4.267358 4.329139 9.790005 5.699097 36 H 3.489690 1.079781 2.208799 6.611426 2.940094 37 H 4.822887 2.753570 2.729235 4.584729 2.161152 38 H 6.859492 5.077106 4.648594 2.675412 3.403667 39 H 6.179938 5.875688 4.633378 2.675760 3.403989 40 H 3.778714 4.023036 2.686530 4.593561 2.150956 41 H 4.904077 7.143387 6.283371 9.740130 6.905378 42 H 7.650925 10.059243 9.629152 13.898177 10.611099 43 H 6.517836 8.773344 8.654944 13.585791 9.854576 44 H 3.356155 5.095536 4.951169 9.787934 6.059463 45 H 2.579630 3.931032 3.509197 8.029987 4.423506 46 H 2.771812 4.805726 4.202329 8.590441 5.102790 47 H 2.697406 4.501029 4.416696 9.468502 5.611685 48 H 3.440357 5.716463 5.412464 10.249617 6.538447 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789274 2.426747 1.399152 0.000000 25 C 2.414420 2.789178 2.407555 1.386118 0.000000 26 C 8.005832 9.042377 8.997992 7.904705 6.702557 27 C 8.678795 9.581024 9.337500 8.131709 7.056581 28 C 10.061993 10.964317 10.697992 9.472046 8.421341 29 C 10.818287 11.820300 11.680837 10.510342 9.378133 30 C 10.293821 11.396389 11.419522 10.343126 9.121278 31 C 8.937350 10.064363 10.147693 9.121943 7.867681 32 H 7.958777 8.392537 8.116794 7.367857 6.879434 33 H 9.047104 10.005596 10.068168 9.183606 8.136066 34 H 5.091474 5.978182 5.818176 4.709137 3.526679 35 H 6.793396 8.061476 8.385696 7.534678 6.162441 36 H 2.942662 4.262015 5.272429 5.281554 4.281341 37 H 1.084394 2.133393 3.385684 3.873433 3.402004 38 H 2.146831 1.083860 2.157613 3.408532 3.873013 39 H 3.873248 3.408640 2.157052 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142425 1.083569 41 H 8.238897 9.026195 8.650738 7.392207 6.418923 42 H 11.896283 12.887147 12.719671 11.529526 10.419248 43 H 11.021490 12.176232 12.282711 11.252643 9.998050 44 H 6.996762 8.149121 8.469492 7.717635 6.493471 45 H 5.341790 6.429208 6.724736 6.024416 4.851714 46 H 6.461535 7.448692 7.319058 6.159402 4.927916 47 H 6.817018 7.974613 8.117499 7.145027 5.828643 48 H 7.844081 8.946217 8.938028 7.824638 6.542563 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720486 2.394077 1.384314 32 H 5.559243 5.492079 6.269249 7.036547 7.090121 33 H 3.050267 3.544647 3.919432 3.900455 3.445952 34 H 3.196753 3.609165 4.993497 5.876989 5.634911 35 H 2.758506 4.040209 4.998741 5.055819 4.099579 36 H 7.296784 8.316047 9.604893 10.031247 9.209546 37 H 8.304555 9.118236 10.487067 11.128993 10.480197 38 H 10.013696 10.597159 11.981337 12.807197 12.337567 39 H 8.131737 8.174295 9.461563 10.592651 10.567064 40 H 5.898159 6.137389 7.480404 8.486077 8.320235 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752847 3.993143 4.928741 4.988033 4.059311 45 H 3.461365 4.469105 5.690041 6.121696 5.431070 46 H 3.332392 3.678405 4.770573 5.475986 5.248146 47 H 4.010130 4.742974 5.666643 5.989802 5.425329 48 H 2.668727 3.205899 3.956607 4.270770 3.875380 31 32 33 34 35 31 C 0.000000 32 H 6.399133 0.000000 33 H 2.983694 4.162755 0.000000 34 H 4.434742 5.026421 4.940784 0.000000 35 H 2.823935 7.125599 4.717487 3.490631 0.000000 36 H 7.846070 8.836561 8.537609 5.235116 5.212426 37 H 9.101548 8.416487 9.218565 5.621944 6.806317 38 H 10.990895 9.139040 10.837232 6.998897 8.928232 39 H 9.422367 7.415730 9.463972 4.995833 8.072153 40 H 7.124663 6.526385 7.564040 2.752201 5.623870 41 H 3.367027 5.154277 4.127927 3.169629 4.522687 42 H 3.386796 7.794867 4.662449 6.930412 6.063093 43 H 2.135610 7.882631 3.961385 6.556477 4.572283 44 H 2.821881 5.161066 2.695789 3.633808 2.562410 45 H 4.113938 4.605659 3.796528 2.540015 3.070408 46 H 4.258862 7.390172 6.180659 2.647527 3.061409 47 H 4.432538 8.586673 6.758124 3.888597 2.512412 48 H 3.076582 7.833212 5.640885 3.742594 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726912 2.457345 0.000000 39 H 6.291906 4.957374 4.303537 0.000000 40 H 4.747524 4.298135 4.956573 2.472077 0.000000 41 H 8.219123 8.789839 10.064640 7.332310 5.455035 42 H 11.095171 12.212062 13.878553 11.571060 9.507485 43 H 9.719638 11.124178 13.085650 11.528966 9.238516 44 H 5.985608 7.000127 8.945285 8.242361 6.076002 45 H 4.836532 5.447493 7.241186 6.598969 4.561491 46 H 5.816584 6.899029 8.475622 6.380646 4.040578 47 H 5.392998 7.007424 8.908420 7.556027 5.157830 48 H 6.714282 8.125810 9.936709 8.085648 5.700136 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518450 0.000000 44 H 4.475964 5.984993 4.539093 0.000000 45 H 4.538460 7.176867 6.087666 1.771929 0.000000 46 H 3.518044 6.435836 6.082557 4.762061 4.411480 47 H 4.911872 6.909226 6.005724 4.906644 4.853124 48 H 3.563952 5.171979 4.573532 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722660902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298096414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000008 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 8.66D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3662 3474. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000922 0.000002127 0.000001457 2 9 0.000000543 0.000001723 0.000001278 3 9 -0.000001406 -0.000000468 -0.000000771 4 8 -0.000000176 -0.000000685 -0.000000057 5 7 0.000001555 -0.000000598 -0.000000015 6 7 0.000000813 -0.000000686 -0.000001727 7 7 0.000003372 -0.000000828 -0.000000611 8 7 0.000000295 -0.000000223 0.000001050 9 7 -0.000000001 -0.000003011 -0.000001960 10 6 0.000002530 -0.000001858 -0.000000065 11 6 0.000000962 -0.000001500 0.000001314 12 6 0.000001303 0.000000657 0.000000428 13 6 0.000000047 0.000000919 0.000000029 14 6 -0.000000831 0.000001401 0.000000458 15 6 -0.000001640 0.000001395 0.000000384 16 6 -0.000000233 0.000000461 0.000001616 17 6 0.000000471 0.000001200 0.000000363 18 6 0.000000127 0.000001061 -0.000000776 19 6 -0.000000170 -0.000002656 -0.000001574 20 6 -0.000000203 -0.000000164 -0.000000071 21 6 0.000000418 -0.000000255 0.000000223 22 6 -0.000000143 -0.000000890 -0.000000395 23 6 0.000000010 -0.000001720 -0.000001084 24 6 -0.000000463 -0.000001618 -0.000002010 25 6 -0.000000171 -0.000001268 -0.000000915 26 6 -0.000000739 0.000000660 0.000000457 27 6 -0.000000974 -0.000000182 -0.000000254 28 6 -0.000001256 -0.000000125 0.000000030 29 6 -0.000001036 0.000000959 0.000000357 30 6 -0.000000138 0.000001369 0.000000657 31 6 0.000000262 0.000000967 0.000000950 32 1 0.000002459 -0.000002271 -0.000001071 33 1 0.000001499 0.000000145 0.000000277 34 1 -0.000000195 -0.000000519 -0.000000417 35 1 -0.000000553 0.000001648 0.000001125 36 1 0.000000481 0.000001652 0.000001037 37 1 0.000000981 0.000000103 0.000000363 38 1 0.000000667 -0.000001106 -0.000000377 39 1 -0.000000879 -0.000002247 -0.000001834 40 1 -0.000000862 -0.000000897 -0.000000651 41 1 -0.000001095 -0.000000674 -0.000000754 42 1 -0.000001082 0.000000844 0.000000308 43 1 -0.000000035 0.000001957 0.000001116 44 1 0.000001527 0.000000821 0.000000827 45 1 0.000001109 0.000000245 0.000000084 46 1 -0.000002149 0.000000776 0.000000103 47 1 -0.000002088 0.000001900 0.000000748 48 1 -0.000001992 0.000001460 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001288 RMS 0.000000277 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.13D-10 DEPred=-7.99D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00341 0.00410 0.00501 Eigenvalues --- 0.00685 0.01018 0.01133 0.01441 0.01769 Eigenvalues --- 0.01830 0.01911 0.01980 0.02069 0.02132 Eigenvalues --- 0.02143 0.02155 0.02159 0.02189 0.02195 Eigenvalues --- 0.02211 0.02237 0.02251 0.02258 0.02270 Eigenvalues --- 0.02302 0.02344 0.02437 0.02523 0.02614 Eigenvalues --- 0.03095 0.03321 0.03860 0.04294 0.04604 Eigenvalues --- 0.04684 0.04927 0.05224 0.05549 0.05560 Eigenvalues --- 0.05810 0.06452 0.06599 0.07232 0.07556 Eigenvalues --- 0.08283 0.08420 0.08551 0.10072 0.12277 Eigenvalues --- 0.13218 0.13661 0.14581 0.15521 0.15752 Eigenvalues --- 0.15880 0.15914 0.15982 0.15996 0.16010 Eigenvalues --- 0.16019 0.16046 0.16156 0.16679 0.18294 Eigenvalues --- 0.19019 0.19323 0.20604 0.21934 0.22074 Eigenvalues --- 0.22284 0.23069 0.23159 0.23406 0.23667 Eigenvalues --- 0.24273 0.24402 0.24513 0.24873 0.25017 Eigenvalues --- 0.25328 0.25861 0.26312 0.26970 0.27613 Eigenvalues --- 0.28456 0.29498 0.29977 0.30259 0.31699 Eigenvalues --- 0.32248 0.32608 0.34035 0.34219 0.34528 Eigenvalues --- 0.34652 0.34756 0.34886 0.35291 0.35463 Eigenvalues --- 0.35504 0.35526 0.35550 0.35575 0.35619 Eigenvalues --- 0.35831 0.36008 0.36118 0.36556 0.37020 Eigenvalues --- 0.37652 0.39522 0.41005 0.42018 0.42662 Eigenvalues --- 0.43287 0.43652 0.45012 0.45918 0.46290 Eigenvalues --- 0.46396 0.46814 0.47502 0.47686 0.48085 Eigenvalues --- 0.48398 0.49522 0.49976 0.51315 0.51903 Eigenvalues --- 0.52899 0.53530 0.55276 0.55942 0.59617 Eigenvalues --- 0.63549 0.66804 1.26985 Eigenvalue 1 is 1.03D-07 Eigenvector: D19 D18 D17 D16 D15 1 -0.31254 -0.31149 -0.28324 -0.24995 -0.24889 D14 D30 D32 D36 D31 1 -0.22065 -0.20298 -0.18317 -0.18086 -0.17794 Eigenvalue 2 is 1.92D-05 Eigenvector: D13 D15 D14 D12 D9 1 0.31062 0.28614 0.27928 0.26735 -0.24844 D16 D105 D55 D106 D101 1 0.24804 0.20129 -0.17559 0.17181 -0.16121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-4.38999006D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05848 0.05832 0.42740 0.14104 0.31477 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00001 -0.02643 D73 2.83193 0.00000 0.00001 0.00000 0.00001 2.83194 D74 -0.30743 0.00000 0.00001 0.00000 0.00001 -0.30743 D75 -0.32085 0.00000 0.00001 0.00000 0.00001 -0.32084 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02748 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00001 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00001 -0.00001 0.00000 -3.10969 D102 0.02724 0.00000 0.00001 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 -0.00001 0.00001 0.00000 -0.02209 D106 3.10877 0.00000 -0.00001 0.00001 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.006967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927863 6.677464 2 9 0 -2.006629 10.812450 2.835594 3 9 0 2.412517 9.468878 0.000291 4 8 0 1.072997 8.393402 4.471694 5 7 0 1.117129 11.170070 5.084223 6 7 0 2.152197 10.906949 5.913858 7 7 0 2.698806 12.551874 4.461737 8 7 0 -0.511448 7.358172 6.486306 9 7 0 3.789846 4.281531 11.978321 10 6 0 3.071489 11.760116 5.502073 11 6 0 1.463160 12.146062 4.227229 12 6 0 -0.104859 10.396231 5.145466 13 6 0 -0.064424 9.169057 4.193663 14 6 0 -1.365214 8.319595 4.372334 15 6 0 -1.373911 7.104411 3.433683 16 6 0 -1.499463 7.859428 5.800522 17 6 0 -2.209282 7.235701 8.040678 18 6 0 -0.890993 7.007049 7.765406 19 6 0 2.997828 4.743900 11.268239 20 6 0 0.109623 6.428801 8.681406 21 6 0 -0.108405 6.398268 10.064249 22 6 0 0.832824 5.843354 10.916334 23 6 0 2.017456 5.315860 10.389505 24 6 0 2.251177 5.348584 9.010400 25 6 0 1.300480 5.902330 8.167273 26 6 0 0.062712 9.652303 2.751565 27 6 0 1.188257 9.325199 1.997445 28 6 0 1.313660 9.799295 0.701848 29 6 0 0.353471 10.599905 0.105921 30 6 0 -0.775090 10.932382 0.846870 31 6 0 -0.898893 10.457694 2.141347 32 1 0 4.042817 11.817559 5.972651 33 1 0 0.793123 12.525576 3.469306 34 1 0 0.904156 7.946049 5.320592 35 1 0 -2.219745 8.957265 4.136014 36 1 0 -2.757810 7.022112 8.945898 37 1 0 -1.011541 6.825406 10.485922 38 1 0 0.658253 5.825196 11.985889 39 1 0 3.169826 4.940012 8.605223 40 1 0 1.475243 5.923957 7.098109 41 1 0 1.961454 8.705078 2.430515 42 1 0 0.486040 10.953333 -0.909339 43 1 0 -1.558323 11.555684 0.432428 44 1 0 -0.946325 11.045121 4.900999 45 1 0 -0.210024 10.061582 6.177808 46 1 0 -0.494858 6.482320 3.614824 47 1 0 -2.270623 6.503213 3.600067 48 1 0 -1.365139 7.426830 2.390113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649052 4.244138 4.790032 0.000000 5 N 5.471991 3.865500 5.515292 2.843769 0.000000 6 N 5.994172 5.174985 6.091477 3.092317 1.352365 7 N 7.660710 5.273618 5.430591 4.465002 2.190565 8 N 2.553176 5.243596 7.421121 2.764204 4.375918 9 N 9.348823 12.642843 13.125502 8.979877 10.105640 10 C 7.269426 5.813387 5.996134 4.048507 2.083813 11 C 6.607068 3.969207 5.092701 3.780800 1.344149 12 C 4.096419 3.020840 5.802585 2.419222 1.447699 13 C 4.035569 2.883964 4.879498 1.404517 2.488618 14 C 2.848938 2.997884 5.891254 2.441350 3.846300 15 C 3.717705 3.808883 5.631689 2.954035 5.045705 16 C 1.733227 4.215252 7.178899 2.944224 4.280185 17 C 1.717993 6.318789 9.539178 4.985105 5.940109 18 C 2.539594 6.326828 8.790380 4.077716 5.343410 19 C 8.191562 11.531756 12.232525 7.950904 9.114535 20 C 3.986055 7.607129 9.481938 4.744409 6.036093 21 C 4.704285 8.679960 10.819748 6.054167 7.005190 22 C 6.078600 9.902159 11.610334 6.934970 7.903686 23 C 6.760585 10.171889 11.195508 6.736746 7.951627 24 C 6.292506 9.279599 9.908830 5.590964 7.112709 25 C 4.975485 7.966997 8.980895 4.462565 6.106381 26 C 5.265279 2.373851 3.622808 2.358888 2.976021 27 C 6.429403 3.622389 2.346930 2.646401 3.596777 28 C 7.599785 4.074760 1.344933 4.030657 4.595961 29 C 7.843673 3.614742 2.351606 4.944325 5.068704 30 C 6.923991 2.342241 3.608237 4.795956 4.646735 31 C 5.600114 1.354588 4.065380 3.685128 3.637629 32 H 8.070183 6.888190 6.621424 4.774678 3.125411 33 H 6.765000 3.342903 4.898970 4.261217 2.133151 34 H 4.126560 4.781645 5.735831 0.974299 3.239682 35 H 2.848932 2.275571 6.230874 3.357494 4.114649 36 H 2.453863 7.229575 10.618042 6.047645 6.865365 37 H 4.432331 8.684137 11.342865 6.555520 7.251599 38 H 6.777280 10.756496 12.649444 7.951781 8.741352 39 H 7.114966 9.724702 9.753410 5.780022 7.444772 40 H 4.914968 7.361374 7.988990 3.627398 5.630780 41 H 6.571628 4.511185 2.587052 2.247868 3.719037 42 H 8.877843 4.500863 2.596603 5.987761 6.030592 43 H 7.363395 2.555109 4.506558 5.765374 5.380143 44 H 4.130569 2.333297 6.146812 3.360591 2.075338 45 H 3.542150 3.868072 6.737265 2.709205 2.045973 46 H 4.208277 4.652169 5.516992 2.616225 5.170361 47 H 3.467231 4.384476 6.609490 3.938571 5.954757 48 H 4.613245 3.474534 4.914457 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473982 6.432662 0.000000 9 N 9.129938 11.228890 7.624243 0.000000 10 C 1.320060 1.359439 5.760491 9.919025 0.000000 11 C 2.203381 1.321552 5.650344 11.284668 2.088278 12 C 2.438352 3.602058 3.345589 9.962238 3.475132 13 C 3.300417 4.376158 2.955562 9.967156 4.273111 14 C 4.630646 5.868257 2.474293 10.036515 5.726939 15 C 5.748391 6.878864 3.182255 10.375157 6.761317 16 C 4.757610 6.437146 1.302970 8.885006 6.016481 17 C 6.084729 8.072164 2.305149 7.760264 7.402796 18 C 5.281899 7.385524 1.379651 6.862023 6.589050 19 C 8.207781 10.362546 6.482000 1.159868 9.081926 20 C 5.646702 7.874103 2.463315 5.387435 6.877770 21 C 6.531789 8.782678 3.726330 4.831212 7.724933 22 C 7.239165 9.494628 4.871025 3.508716 8.326699 23 C 7.163089 9.378836 5.079504 2.595291 8.156372 24 C 6.363474 8.531008 4.247539 3.509225 7.354523 25 C 5.554233 7.739686 2.868485 4.831979 6.674834 26 C 3.992515 4.275651 4.420519 11.307951 4.589217 27 C 4.332367 4.331965 5.187298 11.481495 4.664526 28 C 5.393986 4.861283 6.538352 12.795939 5.475120 29 C 6.087843 5.318262 7.208761 13.881081 6.152412 30 C 5.851839 5.268583 6.681895 13.747060 6.095263 31 C 4.872660 4.765840 5.351245 12.525786 5.362343 32 H 2.099312 2.151382 6.394631 9.639698 1.080843 33 H 3.231542 2.148776 6.124235 12.220800 3.147860 34 H 3.267492 5.017173 1.925726 8.129038 4.390601 35 H 5.106454 6.100775 3.316511 10.930665 6.141600 36 H 6.956536 8.969985 3.347935 7.718690 8.263736 37 H 6.897246 9.102193 4.065816 5.634880 8.115494 38 H 8.057646 10.296840 5.827832 3.491394 9.115199 39 H 6.624451 8.679330 4.887646 3.492250 7.493532 40 H 5.166326 7.237185 2.525513 5.645478 6.257482 41 H 4.125324 4.412187 4.937493 10.680421 4.472126 42 H 7.023834 6.024958 8.283461 14.883543 6.960004 43 H 6.650931 5.945660 7.440732 14.656871 6.868643 44 H 3.262792 3.968657 4.036819 10.875015 4.124966 45 H 2.522777 4.196158 2.737600 9.113392 3.756323 46 H 5.645335 6.910588 3.002133 9.651438 6.643468 47 H 6.656414 7.875531 3.486549 10.576403 7.732452 48 H 6.074509 6.861001 4.184770 11.331395 6.938683 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760526 2.549244 1.563830 0.000000 15 C 5.839257 3.921322 2.560290 1.535517 0.000000 16 C 5.443125 2.968061 2.521201 1.506484 2.487517 17 C 7.220863 4.774913 4.810177 3.917144 4.683960 18 C 6.668597 4.355300 4.256153 3.668868 4.359646 19 C 10.330684 8.891786 8.888703 8.909278 9.277090 20 C 7.372844 5.318775 5.261096 4.931363 5.495081 21 C 8.341328 6.338623 6.491763 6.137504 6.787087 22 C 9.212251 7.410186 7.553784 7.333967 7.902532 23 C 9.215885 7.603573 7.587477 7.528029 7.942528 24 C 8.348976 6.779923 6.569549 6.589145 6.879242 25 C 7.384754 5.594768 5.322033 5.229785 5.568145 26 C 3.218334 2.512423 1.526216 2.538105 3.003485 27 C 3.606214 3.567814 2.533173 3.629263 3.682306 28 C 4.237685 4.702581 3.806453 4.778948 4.684907 29 C 4.539515 5.064442 4.351046 5.133808 5.126044 30 C 4.231975 4.383446 3.849076 4.427618 4.658706 31 C 3.575022 3.107893 2.562992 3.125097 3.624952 32 H 3.131939 4.461797 5.200846 6.636533 7.615843 33 H 1.080476 2.854820 3.539252 4.812916 5.838350 34 H 4.375847 2.655592 1.924542 2.487723 3.075446 35 H 4.872426 2.749974 2.166468 1.092105 2.154476 36 H 8.144770 5.732897 5.869194 4.953813 5.683878 37 H 8.579321 6.487937 6.781021 6.303462 7.067053 38 H 10.039822 8.262450 8.510138 8.263332 8.882923 39 H 8.602714 7.243190 6.914265 7.064384 7.216301 40 H 6.852495 5.129402 4.619205 4.608375 4.789486 41 H 3.913675 3.807967 2.725463 3.871173 3.833163 42 H 5.362994 6.109026 5.433901 6.185450 6.093886 43 H 4.886555 5.066519 4.698363 5.102199 5.371719 44 H 2.733433 1.090361 2.190363 2.807747 4.226705 45 H 3.308981 1.090311 2.180512 2.762014 4.198775 46 H 6.023857 4.220623 2.781884 2.169544 1.092037 47 H 6.795308 4.715334 3.510896 2.171498 1.092344 48 H 5.800467 4.242360 2.824890 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734861 6.613639 5.702159 0.000000 20 C 3.596574 2.537507 1.474673 4.227568 0.000000 21 C 4.716927 3.034768 2.503545 3.719571 1.400258 22 C 5.972910 4.411625 3.775458 2.453545 2.420883 23 C 6.316425 5.202701 4.266743 1.435424 2.792144 24 C 5.538497 4.939359 3.764804 2.453767 2.421024 25 C 4.155890 3.756639 2.486857 3.720073 1.399873 26 C 3.866643 6.243127 5.748523 10.258707 6.749531 27 C 4.882183 7.240851 6.554881 10.498118 7.363959 28 C 6.137851 8.534726 7.908917 11.833937 8.745471 29 C 6.585747 8.991437 8.551317 12.879549 9.539209 30 C 5.874217 8.214208 7.955363 12.693981 9.079918 31 C 4.527828 6.848391 6.598261 11.451290 7.747351 32 H 6.812730 8.022400 7.120215 8.897860 7.200422 33 H 5.697671 7.608853 7.193529 11.235594 8.050082 34 H 2.452594 4.194872 3.175121 7.071898 3.772054 35 H 2.120056 4.267352 4.329135 9.790002 5.699094 36 H 3.489689 1.079781 2.208799 6.611421 2.940093 37 H 4.822888 2.753570 2.729237 4.584728 2.161153 38 H 6.859490 5.077103 4.648594 2.675413 3.403666 39 H 6.179935 5.875688 4.633378 2.675761 3.403989 40 H 3.778711 4.023038 2.686531 4.593559 2.150957 41 H 4.904081 7.143391 6.283376 9.740143 6.905385 42 H 7.650928 10.059242 9.629152 13.898185 10.611101 43 H 6.517837 8.773338 8.654939 13.585791 9.854573 44 H 3.356150 5.095520 4.951152 9.787925 6.059448 45 H 2.579628 3.931021 3.509182 8.029979 4.423492 46 H 2.771810 4.805727 4.202332 8.590444 5.102795 47 H 2.697407 4.501035 4.416704 9.468507 5.611694 48 H 3.440359 5.716466 5.412467 10.249621 6.538451 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042379 8.997994 7.904707 6.702556 27 C 8.678800 9.581031 9.337507 8.131715 7.056585 28 C 10.061998 10.964324 10.698000 9.472053 8.421346 29 C 10.818289 11.820304 11.680843 10.510348 9.378136 30 C 10.293820 11.396390 11.419523 10.343128 9.121277 31 C 8.937348 10.064362 10.147692 9.121942 7.867678 32 H 7.958802 8.392567 8.116820 7.367872 6.879441 33 H 9.047095 10.005593 10.068175 9.183619 8.136073 34 H 5.091482 5.978189 5.818180 4.709137 3.526677 35 H 6.793393 8.061474 8.385693 7.534677 6.162439 36 H 2.942658 4.262011 5.272425 5.281553 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147629 40 H 3.395718 3.872731 3.390732 2.142425 1.083569 41 H 8.238906 9.026206 8.650749 7.392217 6.418930 42 H 11.896285 12.887152 12.719678 11.529533 10.419252 43 H 11.021487 12.176230 12.282711 11.252643 9.998049 44 H 6.996749 8.149111 8.469482 7.717625 6.493456 45 H 5.341781 6.429200 6.724726 6.024404 4.851698 46 H 6.461540 7.448696 7.319062 6.159408 4.927922 47 H 6.817026 7.974619 8.117506 7.145036 5.828654 48 H 7.844086 8.946222 8.938032 7.824643 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559223 5.492052 6.269214 7.036511 7.090091 33 H 3.050303 3.544703 3.919488 3.900496 3.445973 34 H 3.196753 3.609165 4.993496 5.876989 5.634912 35 H 2.758511 4.040213 4.998745 5.055824 4.099583 36 H 7.296780 8.316048 9.604893 10.031245 9.209541 37 H 8.304555 9.118241 10.487072 11.128995 10.480195 38 H 10.013699 10.597167 11.981344 12.807201 12.337567 39 H 8.131738 8.174302 9.461571 10.592657 10.567067 40 H 5.898157 6.137391 7.480408 8.486080 8.320234 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752846 3.993144 4.928740 4.988032 4.059309 45 H 3.461363 4.469103 5.690039 6.121694 5.431067 46 H 3.332401 3.678416 4.770586 5.475999 5.248156 47 H 4.010134 4.742979 5.666649 5.989809 5.425334 48 H 2.668733 3.205904 3.956613 4.270779 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399111 0.000000 33 H 2.983711 4.162756 0.000000 34 H 4.434743 5.026427 4.940815 0.000000 35 H 2.823939 7.125602 4.717491 3.490635 0.000000 36 H 7.846063 8.836574 8.537581 5.235121 5.212419 37 H 9.101546 8.416516 9.218549 5.621954 6.806314 38 H 10.990894 9.139077 10.837226 6.998905 8.928229 39 H 9.422366 7.415740 9.463992 4.995831 8.072151 40 H 7.124660 6.526380 7.564051 2.752193 5.623868 41 H 3.367027 5.154254 4.127989 3.169629 4.522692 42 H 3.386795 7.794828 4.662487 6.930412 6.063097 43 H 2.135611 7.882602 3.961391 6.556479 4.572287 44 H 2.821878 5.161070 2.695769 3.633811 2.562409 45 H 4.113935 4.605671 3.796518 2.540019 3.070410 46 H 4.258870 7.390170 6.180697 2.647525 3.061409 47 H 4.432542 8.586673 6.758143 3.888599 2.512408 48 H 3.076590 7.833202 5.640919 3.742591 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726906 2.457343 0.000000 39 H 6.291905 4.957375 4.303540 0.000000 40 H 4.747526 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789849 10.064653 7.332319 5.455040 42 H 11.095168 12.212064 13.878557 11.571069 9.507490 43 H 9.719631 11.124174 13.085648 11.528967 9.238516 44 H 5.985590 7.000115 8.945276 8.242350 6.075986 45 H 4.836519 5.447487 7.241180 6.598956 4.561472 46 H 5.816586 6.899034 8.475625 6.380651 4.040587 47 H 5.393006 7.007431 8.908425 7.556035 5.157843 48 H 6.714287 8.125815 9.936713 8.085652 5.700142 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475966 5.984991 4.539090 0.000000 45 H 4.538461 7.176864 6.087663 1.771928 0.000000 46 H 3.518054 6.435850 6.082567 4.762060 4.411478 47 H 4.911877 6.909233 6.005728 4.906639 4.853123 48 H 3.563954 5.171988 4.573542 4.424023 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721493914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296929646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2407 74. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 0.000001994 0.000001164 2 9 0.000000350 0.000001684 0.000001340 3 9 -0.000001737 -0.000000467 -0.000000587 4 8 -0.000000615 -0.000000334 -0.000000472 5 7 0.000001493 -0.000000695 0.000000042 6 7 0.000001900 -0.000000949 0.000000176 7 7 0.000002106 -0.000001901 -0.000000470 8 7 -0.000000311 0.000000381 0.000000471 9 7 -0.000000255 -0.000003050 -0.000002103 10 6 0.000001648 -0.000001614 -0.000000772 11 6 0.000002380 0.000000123 -0.000000203 12 6 0.000001116 0.000000132 0.000000395 13 6 0.000000149 0.000000118 0.000000356 14 6 -0.000000549 0.000001140 0.000000766 15 6 -0.000001516 0.000001285 0.000000430 16 6 -0.000000713 0.000001420 0.000000401 17 6 0.000000469 0.000001291 0.000000582 18 6 0.000000087 0.000000056 0.000000671 19 6 0.000000585 -0.000002802 -0.000001036 20 6 -0.000000059 -0.000000315 0.000000054 21 6 0.000000600 -0.000000145 -0.000000634 22 6 0.000000095 -0.000001038 -0.000000528 23 6 -0.000000172 -0.000001652 -0.000001068 24 6 -0.000000531 -0.000001458 -0.000001764 25 6 -0.000000932 -0.000001169 -0.000000677 26 6 -0.000000809 0.000000535 0.000000135 27 6 -0.000000909 -0.000000109 -0.000000243 28 6 -0.000000749 -0.000000060 -0.000000444 29 6 -0.000001072 0.000000721 0.000000361 30 6 -0.000000246 0.000001387 0.000000736 31 6 0.000000110 0.000001306 0.000000932 32 1 0.000002174 -0.000002412 -0.000000964 33 1 0.000001608 -0.000000111 0.000000179 34 1 -0.000000511 -0.000000231 -0.000000203 35 1 -0.000000259 0.000001952 0.000000974 36 1 0.000000549 0.000001490 0.000001017 37 1 0.000000882 0.000000146 0.000000272 38 1 0.000000935 -0.000001149 -0.000000422 39 1 -0.000000952 -0.000002276 -0.000001576 40 1 -0.000000997 -0.000000908 -0.000000765 41 1 -0.000001064 -0.000000644 -0.000000622 42 1 -0.000000952 0.000000770 0.000000252 43 1 -0.000000067 0.000001893 0.000001207 44 1 0.000001381 0.000001065 0.000000837 45 1 0.000001281 0.000000298 0.000000552 46 1 -0.000002153 0.000000822 -0.000000010 47 1 -0.000002054 0.000001918 0.000000762 48 1 -0.000001918 0.000001564 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000712 RMS 0.000000173 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 1.31D-10 DEPred=-7.01D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00350 0.00420 0.00563 Eigenvalues --- 0.00715 0.00818 0.00969 0.01349 0.01535 Eigenvalues --- 0.01656 0.01832 0.01859 0.01984 0.02052 Eigenvalues --- 0.02143 0.02149 0.02156 0.02173 0.02191 Eigenvalues --- 0.02196 0.02227 0.02240 0.02253 0.02259 Eigenvalues --- 0.02283 0.02334 0.02382 0.02481 0.02535 Eigenvalues --- 0.02585 0.02786 0.03278 0.03614 0.04068 Eigenvalues --- 0.04520 0.04901 0.05355 0.05447 0.05602 Eigenvalues --- 0.05666 0.05825 0.06623 0.06734 0.07493 Eigenvalues --- 0.07883 0.08474 0.09142 0.09503 0.11792 Eigenvalues --- 0.12527 0.13600 0.13636 0.14246 0.15314 Eigenvalues --- 0.15647 0.15915 0.15975 0.15983 0.16004 Eigenvalues --- 0.16008 0.16030 0.16048 0.16335 0.17024 Eigenvalues --- 0.18145 0.18341 0.19897 0.21485 0.21597 Eigenvalues --- 0.22337 0.22475 0.22904 0.23356 0.23452 Eigenvalues --- 0.23842 0.24215 0.24487 0.24668 0.24898 Eigenvalues --- 0.25002 0.25115 0.25501 0.27099 0.27795 Eigenvalues --- 0.27927 0.29492 0.30277 0.30739 0.31830 Eigenvalues --- 0.32675 0.33422 0.33700 0.34102 0.34493 Eigenvalues --- 0.34550 0.34644 0.34956 0.35030 0.35212 Eigenvalues --- 0.35469 0.35492 0.35553 0.35573 0.35628 Eigenvalues --- 0.35702 0.35782 0.36028 0.36203 0.36708 Eigenvalues --- 0.37423 0.38248 0.40410 0.41667 0.42616 Eigenvalues --- 0.43208 0.43667 0.44809 0.45014 0.45955 Eigenvalues --- 0.46308 0.46671 0.47432 0.47481 0.47787 Eigenvalues --- 0.48435 0.48765 0.49535 0.51096 0.51733 Eigenvalues --- 0.52702 0.52827 0.53482 0.55461 0.59637 Eigenvalues --- 0.64992 0.67571 1.26515 Eigenvalue 1 is 7.26D-09 Eigenvector: D66 D13 D68 D65 D32 1 -0.21357 -0.20933 -0.20389 -0.19217 0.18868 D67 D57 D9 D64 D60 1 -0.18249 0.18120 0.17479 -0.17445 0.17430 Eigenvalue 2 is 1.21D-06 Eigenvector: D18 D17 D105 D73 D19 1 -0.24211 -0.23867 -0.23311 -0.22960 -0.22540 D29 D70 D13 D66 D51 1 0.20497 -0.18900 0.17578 0.16614 0.16597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.54137104D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10208 0.09770 0.04592 0.47218 0.28212 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84827 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00001 0.00001 0.00001 3.08671 D10 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08135 0.00000 0.00000 0.00000 -0.00001 -3.08136 D13 0.06782 0.00000 -0.00001 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00001 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 -0.00001 3.10876 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.980943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927875 6.677469 2 9 0 -2.006632 10.812444 2.835594 3 9 0 2.412517 9.468887 0.000289 4 8 0 1.072993 8.393394 4.471689 5 7 0 1.117132 11.170061 5.084219 6 7 0 2.152189 10.906952 5.913871 7 7 0 2.698812 12.551864 4.461742 8 7 0 -0.511450 7.358167 6.486304 9 7 0 3.789852 4.281538 11.978322 10 6 0 3.071483 11.760118 5.502092 11 6 0 1.463170 12.146047 4.227221 12 6 0 -0.104859 10.396223 5.145461 13 6 0 -0.064427 9.169049 4.193658 14 6 0 -1.365218 8.319589 4.372332 15 6 0 -1.373918 7.104407 3.433680 16 6 0 -1.499464 7.859426 5.800520 17 6 0 -2.209278 7.235711 8.040681 18 6 0 -0.890992 7.007049 7.765405 19 6 0 2.997833 4.743906 11.268241 20 6 0 0.109624 6.428801 8.681405 21 6 0 -0.108405 6.398267 10.064247 22 6 0 0.832824 5.843353 10.916334 23 6 0 2.017460 5.315865 10.389506 24 6 0 2.251181 5.348591 9.010400 25 6 0 1.300482 5.902333 8.167273 26 6 0 0.062707 9.652297 2.751561 27 6 0 1.188253 9.325195 1.997440 28 6 0 1.313659 9.799300 0.701847 29 6 0 0.353472 10.599916 0.105923 30 6 0 -0.775089 10.932390 0.846873 31 6 0 -0.898895 10.457694 2.141347 32 1 0 4.042804 11.817570 5.972682 33 1 0 0.793142 12.525550 3.469285 34 1 0 0.904153 7.946044 5.320589 35 1 0 -2.219747 8.957261 4.136011 36 1 0 -2.757803 7.022130 8.945905 37 1 0 -1.011543 6.825401 10.485920 38 1 0 0.658252 5.825192 11.985889 39 1 0 3.169833 4.940023 8.605225 40 1 0 1.475245 5.923961 7.098109 41 1 0 1.961449 8.705070 2.430507 42 1 0 0.486044 10.953351 -0.909333 43 1 0 -1.558319 11.555698 0.432435 44 1 0 -0.946323 11.045116 4.900994 45 1 0 -0.210022 10.061577 6.177804 46 1 0 -0.494870 6.482309 3.614821 47 1 0 -2.270635 6.503214 3.600061 48 1 0 -1.365142 7.426827 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649049 4.244138 4.790034 0.000000 5 N 5.471981 3.865502 5.515284 2.843769 0.000000 6 N 5.994158 5.174990 6.091490 3.092334 1.352366 7 N 7.660699 5.273627 5.430587 4.465004 2.190564 8 N 2.553175 5.243595 7.421126 2.764205 4.375918 9 N 9.348825 12.642841 13.125506 8.979878 10.105634 10 C 7.269412 5.813394 5.996149 4.048522 2.083813 11 C 6.607061 3.969213 5.092681 3.780795 1.344149 12 C 4.096410 3.020839 5.802580 2.419221 1.447700 13 C 4.035565 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997883 5.891258 2.441350 3.846301 15 C 3.717710 3.808881 5.631699 2.954036 5.045706 16 C 1.733226 4.215249 7.178903 2.944224 4.280183 17 C 1.717993 6.318783 9.539180 4.985101 5.940099 18 C 2.539595 6.326826 8.790384 4.077715 5.343406 19 C 8.191564 11.531754 12.232529 7.950904 9.114528 20 C 3.986055 7.607127 9.481941 4.744409 6.036089 21 C 4.704283 8.679957 10.819751 6.054167 7.005187 22 C 6.078599 9.902158 11.610338 6.934971 7.903683 23 C 6.760586 10.171887 11.195511 6.736746 7.951620 24 C 6.292508 9.279596 9.908832 5.590961 7.112698 25 C 4.975486 7.966994 8.980899 4.462563 6.106373 26 C 5.265275 2.373851 3.622808 2.358889 2.976022 27 C 6.429402 3.622389 2.346930 2.646403 3.596775 28 C 7.599786 4.074760 1.344933 4.030658 4.595954 29 C 7.843674 3.614742 2.351606 4.944326 5.068695 30 C 6.923990 2.342241 3.608237 4.795956 4.646728 31 C 5.600111 1.354588 4.065381 3.685129 3.637626 32 H 8.070167 6.888199 6.621452 4.774698 3.125411 33 H 6.764997 3.342908 4.898928 4.261203 2.133151 34 H 4.126557 4.781644 5.735835 0.974299 3.239678 35 H 2.848931 2.275567 6.230877 3.357493 4.114649 36 H 2.453864 7.229567 10.618044 6.047641 6.865353 37 H 4.432328 8.684136 11.342868 6.555522 7.251600 38 H 6.777279 10.756495 12.649448 7.951783 8.741352 39 H 7.114968 9.724698 9.753412 5.780019 7.444759 40 H 4.914969 7.361370 7.988994 3.627394 5.630769 41 H 6.571628 4.511185 2.587052 2.247870 3.719037 42 H 8.877845 4.500863 2.596603 5.987762 6.030580 43 H 7.363394 2.555109 4.506558 5.765375 5.380135 44 H 4.130561 2.333296 6.146805 3.360591 2.075338 45 H 3.542141 3.868071 6.737261 2.709205 2.045972 46 H 4.208280 4.652171 5.517009 2.616231 5.170367 47 H 3.467241 4.384469 6.609500 3.938574 5.954758 48 H 4.613251 3.474531 4.914464 3.348391 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473984 6.432661 0.000000 9 N 9.129930 11.228875 7.624245 0.000000 10 C 1.320060 1.359439 5.760492 9.919011 0.000000 11 C 2.203382 1.321551 5.650343 11.284658 2.088278 12 C 2.438353 3.602059 3.345589 9.962235 3.475132 13 C 3.300428 4.376162 2.955563 9.967157 4.273122 14 C 4.630652 5.868261 2.474294 10.036518 5.726946 15 C 5.748402 6.878869 3.182256 10.375163 6.761329 16 C 4.757608 6.437145 1.302971 8.885009 6.016479 17 C 6.084713 8.072152 2.305147 7.760265 7.402779 18 C 5.281891 7.385517 1.379651 6.862024 6.589042 19 C 8.207772 10.362531 6.482002 1.159868 9.081913 20 C 5.646694 7.874094 2.463316 5.387437 6.877761 21 C 6.531780 8.782670 3.726330 4.831214 7.724921 22 C 7.239156 9.494619 4.871026 3.508717 8.326687 23 C 7.163079 9.378822 5.079505 2.595292 8.156358 24 C 6.363463 8.530991 4.247539 3.509227 7.354509 25 C 5.554227 7.739674 2.868485 4.831981 6.674825 26 C 3.992530 4.275658 4.420520 11.307952 4.589233 27 C 4.332385 4.331970 5.187301 11.481498 4.664546 28 C 5.393998 4.861282 6.538356 12.795942 5.475135 29 C 6.087850 5.318259 7.208764 13.881083 6.152421 30 C 5.851843 5.268582 6.681897 13.747060 6.095269 31 C 4.872667 4.765845 5.351246 12.525786 5.362352 32 H 2.099312 2.151382 6.394632 9.639682 1.080843 33 H 3.231543 2.148777 6.124232 12.220791 3.147861 34 H 3.267499 5.017170 1.925727 8.129039 4.390606 35 H 5.106457 6.100778 3.316513 10.930668 6.141604 36 H 6.956514 8.969968 3.347933 7.718690 8.263713 37 H 6.897238 9.102189 4.065817 5.634881 8.115484 38 H 8.057638 10.296834 5.827834 3.491395 9.115188 39 H 6.624441 8.679311 4.887646 3.492251 7.493518 40 H 5.166321 7.237171 2.525511 5.645480 6.257474 41 H 4.125347 4.412192 4.937496 10.680424 4.472150 42 H 7.023839 6.024951 8.283465 14.883545 6.960010 43 H 6.650931 5.945656 7.440735 14.656870 6.868645 44 H 3.262788 3.968658 4.036820 10.875013 4.124962 45 H 2.522769 4.196155 2.737601 9.113389 3.756316 46 H 5.645354 6.910599 3.002135 9.651444 6.643489 47 H 6.656425 7.875536 3.486555 10.576417 7.732463 48 H 6.074518 6.861004 4.184770 11.331399 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760527 2.549243 1.563830 0.000000 15 C 5.839256 3.921322 2.560290 1.535517 0.000000 16 C 5.443124 2.968058 2.521200 1.506484 2.487519 17 C 7.220855 4.774905 4.810173 3.917143 4.683964 18 C 6.668593 4.355297 4.256152 3.668869 4.359649 19 C 10.330675 8.891784 8.888703 8.909281 9.277096 20 C 7.372838 5.318773 5.261096 4.931364 5.495085 21 C 8.341325 6.338622 6.491763 6.137504 6.787089 22 C 9.212248 7.410185 7.553786 7.333968 7.902536 23 C 9.215876 7.603570 7.587477 7.528031 7.942533 24 C 8.348962 6.779916 6.569547 6.589146 6.879247 25 C 7.384744 5.594763 5.322032 5.229786 5.568150 26 C 3.218331 2.512422 1.526216 2.538106 3.003486 27 C 3.606204 3.567811 2.533173 3.629266 3.682310 28 C 4.237669 4.702576 3.806453 4.778952 4.684916 29 C 4.539499 5.064435 4.351045 5.133812 5.126054 30 C 4.231964 4.383439 3.849075 4.427622 4.658715 31 C 3.575019 3.107889 2.562991 3.125099 3.624956 32 H 3.131939 4.461797 5.200859 6.636542 7.615860 33 H 1.080476 2.854822 3.539243 4.812912 5.838340 34 H 4.375840 2.655589 1.924542 2.487724 3.075449 35 H 4.872428 2.749973 2.166467 1.092105 2.154476 36 H 8.144760 5.732886 5.869189 4.953813 5.683883 37 H 8.579324 6.487939 6.781023 6.303463 7.067054 38 H 10.039822 8.262452 8.510141 8.263334 8.882926 39 H 8.602697 7.243182 6.914262 7.064385 7.216308 40 H 6.852481 5.129394 4.619201 4.608375 4.789491 41 H 3.913666 3.807966 2.725464 3.871175 3.833165 42 H 5.362974 6.109018 5.433900 6.185456 6.093898 43 H 4.886544 5.066512 4.698362 5.102203 5.371729 44 H 2.733437 1.090361 2.190363 2.807749 4.226705 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023860 4.220627 2.781889 2.169545 1.092036 47 H 6.795307 4.715333 3.510896 2.171497 1.092344 48 H 5.800462 4.242356 2.824886 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613641 5.702161 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719573 1.400257 22 C 5.972911 4.411624 3.775458 2.453546 2.420883 23 C 6.316427 5.202702 4.266744 1.435425 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756639 2.486856 3.720075 1.399873 26 C 3.866642 6.243124 5.748523 10.258708 6.749532 27 C 4.882184 7.240851 6.554882 10.498120 7.363961 28 C 6.137853 8.534727 7.908920 11.833940 8.745474 29 C 6.585749 8.991437 8.551318 12.879551 9.539211 30 C 5.874219 8.214207 7.955364 12.693982 9.079918 31 C 4.527828 6.848388 6.598260 11.451290 7.747351 32 H 6.812730 8.022381 7.120205 8.897844 7.200411 33 H 5.697668 7.608849 7.193526 11.235585 8.050078 34 H 2.452593 4.194869 3.175120 7.071899 3.772054 35 H 2.120056 4.267351 4.329136 9.790005 5.699095 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822888 2.753565 2.729236 4.584729 2.161152 38 H 6.859492 5.077102 4.648594 2.675413 3.403667 39 H 6.179937 5.875690 4.633378 2.675762 3.403989 40 H 3.778711 4.023039 2.686530 4.593561 2.150956 41 H 4.904083 7.143391 6.283378 9.740146 6.905388 42 H 7.650931 10.059243 9.629155 13.898187 10.611103 43 H 6.517839 8.773337 8.654940 13.585791 9.854573 44 H 3.356149 5.095513 4.951151 9.787923 6.059447 45 H 2.579627 3.931012 3.509179 8.029976 4.423489 46 H 2.771812 4.805730 4.202334 8.590451 5.102798 47 H 2.697412 4.501046 4.416713 9.468521 5.611704 48 H 3.440360 5.716470 5.412469 10.249624 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005834 9.042380 8.997994 7.904705 6.702556 27 C 8.678802 9.581034 9.337509 8.131715 7.056586 28 C 10.061999 10.964326 10.698002 9.472054 8.421348 29 C 10.818290 11.820306 11.680844 10.510348 9.378138 30 C 10.293820 11.396390 11.419523 10.343127 9.121278 31 C 8.937347 10.064362 10.147692 9.121940 7.867678 32 H 7.958787 8.392552 8.116804 7.367858 6.879433 33 H 9.047095 10.005592 10.068166 9.183604 8.136061 34 H 5.091482 5.978190 5.818179 4.709135 3.526676 35 H 6.793394 8.061475 8.385695 7.534677 6.162440 36 H 2.942653 4.262007 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142425 1.083569 41 H 8.238909 9.026210 8.650752 7.392218 6.418932 42 H 11.896287 12.887154 12.719679 11.529534 10.419255 43 H 11.021486 12.176230 12.282710 11.252642 9.998049 44 H 6.996749 8.149111 8.469479 7.717619 6.493453 45 H 5.341780 6.429200 6.724722 6.024397 4.851693 46 H 6.461541 7.448699 7.319067 6.159414 4.927928 47 H 6.817034 7.974629 8.117518 7.145049 5.828666 48 H 7.844086 8.946223 8.938035 7.824646 6.542570 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384315 32 H 5.559244 5.492080 6.269238 7.036527 7.090102 33 H 3.050286 3.544674 3.919450 3.900459 3.445947 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758509 4.040214 4.998747 5.055826 4.099585 36 H 7.296777 8.316046 9.604893 10.031244 9.209538 37 H 8.304557 9.118244 10.487074 11.128997 10.480195 38 H 10.013701 10.597170 11.981347 12.807203 12.337568 39 H 8.131736 8.174301 9.461571 10.592657 10.567066 40 H 5.898155 6.137392 7.480410 8.486082 8.320235 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752844 3.993140 4.928733 4.988023 4.059301 45 H 3.461363 4.469102 5.690035 6.121688 5.431062 46 H 3.332407 3.678427 4.770601 5.476015 5.248169 47 H 4.010133 4.742982 5.666656 5.989817 5.425339 48 H 2.668729 3.205903 3.956619 4.270789 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.399124 0.000000 33 H 2.983695 4.162756 0.000000 34 H 4.434743 5.026437 4.940802 0.000000 35 H 2.823939 7.125607 4.717490 3.490635 0.000000 36 H 7.846059 8.836547 8.537576 5.235117 5.212419 37 H 9.101546 8.416501 9.218555 5.621955 6.806315 38 H 10.990895 9.139061 10.837229 6.998907 8.928231 39 H 9.422364 7.415727 9.463972 4.995828 8.072152 40 H 7.124658 6.526375 7.564034 2.752189 5.623868 41 H 3.367027 5.154289 4.127962 3.169632 4.522692 42 H 3.386796 7.794841 4.662447 6.930414 6.063100 43 H 2.135611 7.882608 3.961369 6.556479 4.572290 44 H 2.821873 5.161065 2.695777 3.633809 2.562410 45 H 4.113932 4.605662 3.796522 2.540016 3.070411 46 H 4.258879 7.390197 6.180690 2.647533 3.061410 47 H 4.432542 8.586689 6.758133 3.888605 2.512405 48 H 3.076593 7.833219 5.640903 3.742591 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726901 2.457344 0.000000 39 H 6.291907 4.957375 4.303539 0.000000 40 H 4.747527 4.298136 4.956573 2.472076 0.000000 41 H 8.219126 8.789853 10.064658 7.332319 5.455041 42 H 11.095168 12.212065 13.878560 11.571069 9.507492 43 H 9.719628 11.124174 13.085648 11.528966 9.238516 44 H 5.985581 7.000118 8.945278 8.242343 6.075980 45 H 4.836508 5.447489 7.241181 6.598948 4.561464 46 H 5.816590 6.899033 8.475627 6.380659 4.040594 47 H 5.393018 7.007437 8.908434 7.556051 5.157856 48 H 6.714292 8.125815 9.936715 8.085655 5.700144 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475965 5.984981 4.539081 0.000000 45 H 4.538462 7.176857 6.087657 1.771928 0.000000 46 H 3.518064 6.435867 6.082580 4.762065 4.411483 47 H 4.911880 6.909243 6.005734 4.906638 4.853126 48 H 3.563951 5.172001 4.573553 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722330725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297766390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000004 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001787 0.000001286 2 9 0.000000360 0.000001925 0.000001404 3 9 -0.000001805 -0.000000514 -0.000000589 4 8 -0.000000565 -0.000000157 -0.000000551 5 7 0.000001422 -0.000000799 0.000000592 6 7 0.000001187 -0.000001202 -0.000000684 7 7 0.000002173 -0.000001180 -0.000000430 8 7 -0.000000119 0.000000465 -0.000000084 9 7 -0.000000129 -0.000003102 -0.000001987 10 6 0.000002223 -0.000001796 -0.000000953 11 6 0.000001865 -0.000000583 0.000000184 12 6 0.000001677 0.000000974 0.000000409 13 6 0.000000043 -0.000000112 0.000000596 14 6 -0.000000273 0.000001578 0.000000563 15 6 -0.000001938 0.000001116 0.000000339 16 6 -0.000000259 0.000000999 0.000001024 17 6 0.000000312 0.000001231 0.000000922 18 6 -0.000000209 0.000000553 0.000000255 19 6 -0.000000162 -0.000002380 -0.000001702 20 6 -0.000000101 -0.000000246 -0.000000401 21 6 0.000000536 -0.000000500 0.000000368 22 6 0.000000204 -0.000000868 -0.000000675 23 6 0.000000162 -0.000001925 -0.000001094 24 6 -0.000000784 -0.000001724 -0.000001325 25 6 -0.000000209 -0.000001040 -0.000000771 26 6 -0.000000202 0.000000648 0.000000187 27 6 -0.000001056 -0.000000086 0.000000032 28 6 -0.000000859 0.000000020 -0.000000627 29 6 -0.000000786 0.000000751 0.000000435 30 6 -0.000000421 0.000001302 0.000000874 31 6 0.000000040 0.000001060 0.000000520 32 1 0.000002304 -0.000002477 -0.000001023 33 1 0.000001771 0.000000069 0.000000398 34 1 -0.000000500 -0.000000412 -0.000000274 35 1 -0.000000283 0.000001776 0.000001080 36 1 0.000000299 0.000001472 0.000001006 37 1 0.000000943 0.000000217 0.000000359 38 1 0.000000825 -0.000001061 -0.000000469 39 1 -0.000000977 -0.000002261 -0.000001711 40 1 -0.000000932 -0.000000986 -0.000000831 41 1 -0.000001125 -0.000000588 -0.000000601 42 1 -0.000000995 0.000000735 0.000000216 43 1 -0.000000124 0.000001881 0.000001165 44 1 0.000001296 0.000000875 0.000000893 45 1 0.000001129 0.000000174 0.000000294 46 1 -0.000001989 0.000000909 0.000000147 47 1 -0.000001956 0.000001951 0.000000780 48 1 -0.000001915 0.000001532 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000538 RMS 0.000000118 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.26D-10 DEPred=-3.98D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00322 0.00552 0.00673 Eigenvalues --- 0.01037 0.01122 0.01370 0.01468 0.01736 Eigenvalues --- 0.01799 0.01886 0.01975 0.02074 0.02100 Eigenvalues --- 0.02145 0.02153 0.02170 0.02193 0.02206 Eigenvalues --- 0.02218 0.02237 0.02248 0.02255 0.02283 Eigenvalues --- 0.02323 0.02340 0.02419 0.02569 0.02638 Eigenvalues --- 0.02814 0.03597 0.03868 0.03963 0.04387 Eigenvalues --- 0.05032 0.05075 0.05397 0.05540 0.05713 Eigenvalues --- 0.05931 0.06316 0.06683 0.07188 0.07995 Eigenvalues --- 0.08447 0.08736 0.09342 0.10745 0.11073 Eigenvalues --- 0.12763 0.13942 0.14107 0.14599 0.15668 Eigenvalues --- 0.15836 0.15899 0.15968 0.15989 0.16003 Eigenvalues --- 0.16011 0.16015 0.16102 0.16753 0.17274 Eigenvalues --- 0.18599 0.19166 0.20917 0.21532 0.22005 Eigenvalues --- 0.22383 0.22663 0.23178 0.23364 0.23629 Eigenvalues --- 0.24097 0.24321 0.24637 0.24878 0.25006 Eigenvalues --- 0.25347 0.25601 0.26169 0.27243 0.28005 Eigenvalues --- 0.29082 0.29767 0.30694 0.31702 0.31932 Eigenvalues --- 0.32516 0.33609 0.34093 0.34383 0.34479 Eigenvalues --- 0.34635 0.34757 0.34935 0.35148 0.35352 Eigenvalues --- 0.35498 0.35516 0.35528 0.35582 0.35656 Eigenvalues --- 0.35817 0.35858 0.35958 0.36251 0.36673 Eigenvalues --- 0.37956 0.39104 0.40701 0.41482 0.42370 Eigenvalues --- 0.43141 0.43811 0.44760 0.44984 0.46006 Eigenvalues --- 0.46088 0.46781 0.47377 0.47462 0.48002 Eigenvalues --- 0.48084 0.48796 0.49707 0.50578 0.52247 Eigenvalues --- 0.52846 0.52958 0.53353 0.55466 0.59628 Eigenvalues --- 0.64662 0.67731 1.26430 Eigenvalue 1 is 4.76D-08 Eigenvector: D12 D68 D9 D66 D32 1 0.22908 0.21846 -0.20972 0.19963 -0.17691 D38 D30 D36 D13 D60 1 -0.17386 -0.16067 -0.15762 0.15371 -0.15269 Eigenvalue 2 is 2.75D-06 Eigenvector: D13 D7 D12 D18 D19 1 0.32971 0.20923 0.20495 -0.19951 -0.19606 D14 D34 D5 D9 D70 1 0.19039 0.18311 0.18279 -0.18251 -0.16062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-9.78822490D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31264 0.17590 -0.03273 -0.26283 0.80702 Iteration 1 RMS(Cart)= 0.00021864 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00002 0.00002 3.27534 R2 3.24654 0.00000 0.00000 -0.00003 -0.00003 3.24651 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54156 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00003 -0.00003 2.65412 R6 1.84116 0.00000 0.00000 0.00004 0.00004 1.84120 R7 2.55560 0.00000 0.00000 -0.00006 -0.00006 2.55554 R8 2.54007 0.00000 0.00000 -0.00002 -0.00002 2.54005 R9 2.73576 0.00000 0.00000 -0.00008 -0.00008 2.73568 R10 2.49455 0.00000 0.00000 0.00001 0.00001 2.49456 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56898 R12 2.49737 0.00000 0.00000 0.00003 0.00003 2.49740 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00003 0.00003 2.60719 R15 2.19183 0.00000 0.00000 0.00002 0.00002 2.19185 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00003 0.00003 2.93582 R19 2.06048 0.00000 0.00000 0.00002 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00005 -0.00005 2.95516 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 -0.00002 -0.00002 2.06363 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00000 -0.00002 -0.00002 2.78671 R32 2.71256 0.00000 0.00000 -0.00011 -0.00011 2.71245 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64609 R34 2.64538 0.00000 0.00000 -0.00004 -0.00004 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64505 0.00000 0.00000 -0.00006 -0.00006 2.64498 R38 2.04820 0.00000 0.00000 -0.00002 -0.00002 2.04818 R39 2.64402 0.00000 0.00000 -0.00005 -0.00005 2.64396 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 0.00002 0.00002 2.04766 R43 2.63381 0.00000 0.00000 -0.00003 -0.00003 2.63379 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63594 R45 2.61784 0.00000 0.00000 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 -0.00002 -0.00002 2.61714 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61598 0.00000 0.00000 0.00001 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00015 -0.00015 3.13160 D122 0.00070 0.00000 0.00000 -0.00007 -0.00007 0.00064 D123 -0.00874 0.00000 0.00000 -0.00007 -0.00008 -0.00881 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001149 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-1.566156D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992858 7.927652 6.677341 2 9 0 -2.006672 10.812460 2.835670 3 9 0 2.412457 9.469232 0.000183 4 8 0 1.073002 8.393375 4.471578 5 7 0 1.117103 11.169901 5.084305 6 7 0 2.151946 10.906733 5.914155 7 7 0 2.699105 12.551423 4.461982 8 7 0 -0.511335 7.358176 6.486235 9 7 0 3.789770 4.281732 11.978463 10 6 0 3.071496 11.759661 5.502431 11 6 0 1.463388 12.145838 4.227369 12 6 0 -0.104906 10.396152 5.145327 13 6 0 -0.064450 9.168952 4.193533 14 6 0 -1.365198 8.319485 4.372238 15 6 0 -1.374021 7.104295 3.433599 16 6 0 -1.499392 7.859291 5.800419 17 6 0 -2.209205 7.235656 8.040603 18 6 0 -0.890894 7.007103 7.765360 19 6 0 2.997784 4.744087 11.268323 20 6 0 0.109724 6.428940 8.681394 21 6 0 -0.108308 6.398486 10.064231 22 6 0 0.832903 5.843581 10.916343 23 6 0 2.017502 5.316034 10.389578 24 6 0 2.251230 5.348701 9.010500 25 6 0 1.300567 5.902434 8.167317 26 6 0 0.062619 9.652245 2.751449 27 6 0 1.188161 9.325251 1.997300 28 6 0 1.313566 9.799492 0.701754 29 6 0 0.353366 10.600141 0.105922 30 6 0 -0.775226 10.932494 0.846890 31 6 0 -0.898994 10.457686 2.141329 32 1 0 4.042748 11.816962 5.973185 33 1 0 0.793520 12.525416 3.469334 34 1 0 0.904299 7.946125 5.320582 35 1 0 -2.219688 8.957229 4.135978 36 1 0 -2.757772 7.022056 8.945802 37 1 0 -1.011462 6.825657 10.485851 38 1 0 0.658298 5.825459 11.985883 39 1 0 3.169861 4.940090 8.605351 40 1 0 1.475333 5.924001 7.098144 41 1 0 1.961378 8.705108 2.430298 42 1 0 0.485951 10.953683 -0.909301 43 1 0 -1.558458 11.555842 0.432513 44 1 0 -0.946304 11.045112 4.900774 45 1 0 -0.210248 10.061469 6.177639 46 1 0 -0.494924 6.482246 3.614613 47 1 0 -2.270704 6.503092 3.600139 48 1 0 -1.365422 7.426771 2.390052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904397 0.000000 3 F 8.728021 5.419682 0.000000 4 O 4.649033 4.244121 4.790093 0.000000 5 N 5.471904 3.865501 5.515299 2.843674 0.000000 6 N 5.993863 5.174946 6.091744 3.092268 1.352334 7 N 7.660647 5.273824 5.430444 4.464713 2.190575 8 N 2.553190 5.243542 7.421185 2.764164 4.375667 9 N 9.348725 12.642777 13.125790 8.979964 10.105416 10 C 7.269189 5.813484 5.996260 4.048274 2.083818 11 C 6.607086 3.969388 5.092549 3.780611 1.344137 12 C 4.096441 3.020686 5.802483 2.419199 1.447659 13 C 4.035555 2.883944 4.879490 1.404502 2.488643 14 C 2.848914 2.997908 5.891304 2.441341 3.846262 15 C 3.717581 3.808970 5.631936 2.954158 5.045759 16 C 1.733236 4.215243 7.178943 2.944193 4.280071 17 C 1.717979 6.318692 9.539234 4.985091 5.939891 18 C 2.539576 6.326732 8.790460 4.077699 5.343126 19 C 8.191459 11.531668 12.232767 7.950964 9.114281 20 C 3.986023 7.607027 9.482056 4.744413 6.035774 21 C 4.704254 8.679807 10.819834 6.054159 7.004834 22 C 6.078564 9.902031 11.610465 6.934990 7.903361 23 C 6.760543 10.171833 11.195739 6.736826 7.951377 24 C 6.292462 9.279596 9.909116 5.591070 7.112497 25 C 4.975443 7.966972 8.981116 4.462629 6.106131 26 C 5.265244 2.373849 3.622802 2.358914 2.976145 27 C 6.429384 3.622377 2.346937 2.646451 3.596858 28 C 7.599784 4.074762 1.344929 4.030709 4.596018 29 C 7.843657 3.614745 2.351594 4.944355 5.068749 30 C 6.923953 2.342246 3.608237 4.795982 4.646823 31 C 5.600067 1.354594 4.065373 3.685134 3.637720 32 H 8.069840 6.888288 6.621664 4.774428 3.125411 33 H 6.765161 3.343176 4.898594 4.261029 2.133134 34 H 4.126617 4.781674 5.735943 0.974321 3.239420 35 H 2.848920 2.275535 6.230869 3.357435 4.114538 36 H 2.453831 7.229455 10.618100 6.047646 6.865161 37 H 4.432276 8.683911 11.342882 6.555472 7.251203 38 H 6.777224 10.756330 12.649552 7.951789 8.741015 39 H 7.114903 9.724733 9.753754 5.780144 7.444603 40 H 4.914919 7.361391 7.989238 3.627468 5.630572 41 H 6.571626 4.511173 2.587048 2.247936 3.719107 42 H 8.877844 4.500881 2.596571 5.987793 6.030624 43 H 7.363365 2.555128 4.506553 5.765399 5.380219 44 H 4.130755 2.333058 6.146582 3.360583 2.075308 45 H 3.542004 3.867801 6.737232 2.709228 2.045939 46 H 4.208227 4.652191 5.517160 2.616332 5.170371 47 H 3.466994 4.384606 6.609817 3.938648 5.954754 48 H 4.613055 3.474574 4.914824 3.348580 5.237648 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 4.473544 6.432288 0.000000 9 N 9.129564 11.228305 7.624210 0.000000 10 C 1.320066 1.359447 5.760002 9.918384 0.000000 11 C 2.203347 1.321567 5.650107 11.284311 2.088283 12 C 2.438272 3.602031 3.345522 9.962248 3.475084 13 C 3.300430 4.376118 2.955520 9.967200 4.273073 14 C 4.630514 5.868212 2.474304 10.036524 5.726815 15 C 5.748403 6.878890 3.182337 10.375273 6.761296 16 C 4.757322 6.436994 1.302964 8.884953 6.016203 17 C 6.084261 8.071890 2.305176 7.760162 7.402348 18 C 5.281378 7.385112 1.379666 6.861961 6.588489 19 C 8.207361 10.361949 6.481955 1.159876 9.081257 20 C 5.646141 7.873571 2.463314 5.387384 6.877098 21 C 6.531169 8.782106 3.726325 4.831143 7.724207 22 C 7.238596 9.494031 4.871020 3.508637 8.325968 23 C 7.162639 9.378263 5.079512 2.595240 8.155700 24 C 6.363091 8.530464 4.247548 3.509179 7.353897 25 C 5.553791 7.739151 2.868486 4.831939 6.674198 26 C 3.992710 4.275770 4.420498 11.308044 4.589384 27 C 4.332634 4.331950 5.187311 11.481684 4.664681 28 C 5.394255 4.861291 6.538387 12.796149 5.475316 29 C 6.088058 5.318388 7.208774 13.881224 6.152644 30 C 5.852023 5.268852 6.681886 13.747136 6.095535 31 C 4.872791 4.766076 5.351210 12.525818 5.362550 32 H 2.099317 2.151405 6.394033 9.638831 1.080843 33 H 3.231502 2.148786 6.124109 12.220521 3.147863 34 H 3.267132 5.016701 1.925733 8.129029 4.390088 35 H 5.106238 6.100741 3.316496 10.930619 6.141454 36 H 6.956072 8.969729 3.347974 7.718595 8.263297 37 H 6.896575 9.101632 4.065789 5.634827 8.114766 38 H 8.057060 10.296240 5.827812 3.491313 9.114463 39 H 6.624161 8.678796 4.887637 3.492222 7.492952 40 H 5.165971 7.236690 2.525498 5.645457 6.256914 41 H 4.125618 4.412042 4.937525 10.680671 4.472209 42 H 7.024051 6.025073 8.283490 14.883703 6.960241 43 H 6.651078 5.945978 7.440727 14.656916 6.868922 44 H 3.262705 3.968692 4.036878 10.875081 4.124959 45 H 2.522669 4.196152 2.737458 9.113455 3.756277 46 H 5.645343 6.910482 3.002289 9.651677 6.643367 47 H 6.656318 7.875537 3.486560 10.576394 7.732357 48 H 6.074646 6.861147 4.184840 11.331589 6.938810 11 12 13 14 15 11 C 0.000000 12 C 2.522616 0.000000 13 C 3.346234 1.553567 0.000000 14 C 4.760553 2.549225 1.563801 0.000000 15 C 5.839359 3.921351 2.560329 1.535516 0.000000 16 C 5.443072 2.968064 2.521181 1.506482 2.487484 17 C 7.220705 4.774876 4.810152 3.917134 4.683938 18 C 6.668329 4.355227 4.256119 3.668867 4.359702 19 C 10.330311 8.891772 8.888721 8.909269 9.277185 20 C 7.372493 5.318703 5.261074 4.931367 5.495175 21 C 8.340937 6.338530 6.491726 6.137491 6.787155 22 C 9.211858 7.410129 7.553775 7.333966 7.902618 23 C 9.215534 7.603577 7.587521 7.528064 7.942666 24 C 8.348659 6.779949 6.569617 6.589202 6.879416 25 C 7.384429 5.594755 5.322065 5.229825 5.568301 26 C 3.218462 2.512393 1.526213 2.538084 3.003551 27 C 3.606199 3.567762 2.533160 3.629261 3.682442 28 C 4.237658 4.702490 3.806446 4.778981 4.685104 29 C 4.539565 5.064309 4.351026 5.133839 5.126230 30 C 4.232167 4.383327 3.849065 4.427636 4.658834 31 C 3.575230 3.107791 2.562975 3.125093 3.625031 32 H 3.131953 4.461735 5.200788 6.636359 7.615781 33 H 1.080473 2.854801 3.539269 4.813019 5.838499 34 H 4.375532 2.655530 1.924583 2.487844 3.075731 35 H 4.872436 2.749835 2.166378 1.092103 2.154496 36 H 8.144627 5.732873 5.869175 4.953794 5.683829 37 H 8.578917 6.487795 6.780939 6.303405 7.067061 38 H 10.039417 8.262380 8.510113 8.263310 8.882977 39 H 8.602417 7.243237 6.914346 7.064440 7.216485 40 H 6.852207 5.129404 4.619243 4.608419 4.789656 41 H 3.913576 3.807958 2.725459 3.871169 3.833289 42 H 5.363021 6.108885 5.433886 6.185500 6.094101 43 H 4.886777 5.066390 4.698359 5.102234 5.371853 44 H 2.733438 1.090369 2.190395 2.807822 4.226770 45 H 3.308959 1.090311 2.180487 2.761863 4.198690 46 H 6.023847 4.220647 2.781878 2.169521 1.092027 47 H 6.795399 4.715316 3.510909 2.171489 1.092347 48 H 5.800646 4.242366 2.824937 2.173937 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226541 1.365994 0.000000 19 C 7.734795 6.613534 5.702089 0.000000 20 C 3.596550 2.537487 1.474662 4.227508 0.000000 21 C 4.716901 3.034748 2.503531 3.719500 1.400252 22 C 5.972885 4.411596 3.775442 2.453464 2.420874 23 C 6.316413 5.202661 4.266732 1.435364 2.792144 24 C 5.538487 4.939310 3.764786 2.453705 2.421007 25 C 4.155871 3.756600 2.486839 3.720020 1.399854 26 C 3.866625 6.243096 5.748501 10.258770 6.749531 27 C 4.882181 7.240857 6.554905 10.498269 7.364017 28 C 6.137875 8.534746 7.908957 11.834107 8.745542 29 C 6.585762 8.991423 8.551320 12.879655 9.539234 30 C 5.874219 8.214160 7.955331 12.694024 9.079900 31 C 4.527811 6.848326 6.598205 11.451293 7.747306 32 H 6.812365 8.021814 7.119512 8.896966 7.199573 33 H 5.697730 7.608839 7.193390 11.235306 8.049855 34 H 2.452654 4.194900 3.175125 7.071871 3.772036 35 H 2.120061 4.267320 4.329098 9.789940 5.699053 36 H 3.489687 1.079785 2.208823 6.611329 2.940108 37 H 4.822836 2.753530 2.729200 4.584676 2.161136 38 H 6.859450 5.077052 4.648558 2.675342 3.403640 39 H 6.179910 5.875621 4.633342 2.675715 3.403953 40 H 3.778680 4.022995 2.686507 4.593522 2.150938 41 H 4.904085 7.143429 6.283435 9.740355 6.905488 42 H 7.650961 10.059243 9.629171 13.898306 10.611139 43 H 6.517852 8.773284 8.654901 13.585806 9.854542 44 H 3.356296 5.095626 4.951205 9.787974 6.059482 45 H 2.579490 3.930862 3.509029 8.030011 4.423396 46 H 2.771815 4.805807 4.202495 8.590663 5.103010 47 H 2.697301 4.500906 4.416669 9.468480 5.611693 48 H 3.440295 5.716400 5.412507 10.249784 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407617 1.399664 0.000000 24 C 2.789232 2.426684 1.399125 0.000000 25 C 2.414390 2.789142 2.407551 1.386123 0.000000 26 C 8.005808 9.042387 8.998072 7.904823 6.702629 27 C 8.678834 9.581104 9.337663 8.131914 7.056729 28 C 10.062035 10.964402 10.698170 9.472276 8.421512 29 C 10.818270 11.820322 11.680954 10.510519 9.378258 30 C 10.293755 11.396359 11.419581 10.343245 9.121353 31 C 8.937263 10.064308 10.147716 9.122014 7.867714 32 H 7.957877 8.391615 8.115923 7.367036 6.878620 33 H 9.046836 10.005320 10.067924 9.183392 8.135849 34 H 5.091441 5.978155 5.818188 4.709175 3.526699 35 H 6.793326 8.061418 8.385677 7.534689 6.162440 36 H 2.942683 4.262016 5.272403 5.281515 4.281321 37 H 1.084401 2.133420 3.385683 3.873399 3.401973 38 H 2.146809 1.083850 2.157577 3.408465 3.872967 39 H 3.873195 3.408570 2.157019 1.083970 2.147612 40 H 3.395693 3.872703 3.390738 2.142449 1.083577 41 H 8.238995 9.026337 8.650960 7.392465 6.419115 42 H 11.896276 12.887179 12.719803 11.529722 10.419391 43 H 11.021400 12.176175 12.282745 11.252741 9.998112 44 H 6.996761 8.149146 8.469560 7.717718 6.493525 45 H 5.341669 6.429157 6.724763 6.024463 4.851696 46 H 6.461739 7.448912 7.319323 6.159698 4.928193 47 H 6.816993 7.974596 8.117530 7.145104 5.828712 48 H 7.844153 8.946327 8.938221 7.824888 6.542775 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405785 1.385306 0.000000 29 C 2.825217 2.428896 1.384933 0.000000 30 C 2.443024 2.785958 2.380717 1.390400 0.000000 31 C 1.394877 2.378943 2.720482 2.394072 1.384317 32 H 5.559407 5.492263 6.269498 7.036829 7.090420 33 H 3.050358 3.544528 3.919261 3.900379 3.446095 34 H 3.196829 3.609261 4.993600 5.877074 5.634991 35 H 2.758423 4.040151 4.998719 5.055801 4.099542 36 H 7.296747 8.316055 9.604909 10.031218 9.209473 37 H 8.304471 9.118213 10.487041 11.128900 10.480052 38 H 10.013686 10.597220 11.981397 12.807187 12.337502 39 H 8.131883 8.174540 9.461842 10.592880 10.567229 40 H 5.898248 6.137555 7.480602 8.486239 8.320349 41 H 2.146041 1.081633 2.145974 3.402878 3.867484 42 H 3.908202 3.404882 2.147697 1.083167 2.162227 43 H 3.410137 3.868851 3.377244 2.162197 1.083385 44 H 2.752745 3.992996 4.928524 4.987759 4.059055 45 H 3.461315 4.469094 5.689988 6.121566 5.430909 46 H 3.332387 3.678471 4.770692 5.476090 5.248197 47 H 4.010217 4.743144 5.666912 5.990084 5.425536 48 H 2.668829 3.206129 3.956910 4.271037 3.875536 31 32 33 34 35 31 C 0.000000 32 H 6.399341 0.000000 33 H 2.983908 4.162771 0.000000 34 H 4.434800 5.025847 4.940577 0.000000 35 H 2.823868 7.125413 4.717605 3.490689 0.000000 36 H 7.845984 8.835986 8.537585 5.235159 5.212373 37 H 9.101392 8.415600 9.218283 5.621886 6.806195 38 H 10.990811 9.138115 10.836942 6.998855 8.928146 39 H 9.422474 7.414958 9.463765 4.995871 8.072170 40 H 7.124728 6.525653 7.563849 2.752234 5.623885 41 H 3.367011 5.154394 4.127740 3.169734 4.522635 42 H 3.386802 7.795170 4.662337 6.930502 6.063098 43 H 2.135624 7.882940 3.961585 6.556557 4.572272 44 H 2.821674 5.161052 2.695794 3.633825 2.562358 45 H 4.113777 4.605599 3.796512 2.539969 3.070110 46 H 4.258869 7.390029 6.180704 2.647848 3.061401 47 H 4.432666 8.586515 6.758326 3.888819 2.512471 48 H 3.076665 7.833322 5.641105 3.742909 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.336647 0.000000 38 H 4.726887 2.457354 0.000000 39 H 6.291846 4.957329 4.303466 0.000000 40 H 4.747499 4.298104 4.956536 2.472079 0.000000 41 H 8.219175 8.789884 10.064770 7.332603 5.455234 42 H 11.095156 12.211976 13.878550 11.571312 9.507668 43 H 9.719551 11.124004 13.085551 11.529113 9.238623 44 H 5.985704 7.000081 8.945294 8.242451 6.076063 45 H 4.836386 5.447303 7.241122 6.599048 4.561486 46 H 5.816654 6.899178 8.475816 6.380937 4.040859 47 H 5.392836 7.007337 8.908363 7.556115 5.157925 48 H 6.714186 8.125798 9.936781 8.085933 5.700381 41 42 43 44 45 41 H 0.000000 42 H 4.287878 0.000000 43 H 4.950462 2.518466 0.000000 44 H 4.475878 5.984704 4.538825 0.000000 45 H 4.538529 7.176731 6.087471 1.771925 0.000000 46 H 3.518116 6.435966 6.082618 4.762111 4.411460 47 H 4.912019 6.909556 6.005949 4.906693 4.852940 48 H 3.564179 5.172274 4.573669 4.424000 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774667 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729728 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4883457971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4458895202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000291 -0.000002 -0.000039 Rot= 1.000000 -0.000001 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752770 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005133 -0.000006702 2 9 -0.000000593 -0.000003824 -0.000004074 3 9 -0.000000597 -0.000003250 -0.000001388 4 8 0.000009853 -0.000014620 0.000006322 5 7 0.000003501 0.000017257 0.000004696 6 7 0.000035013 -0.000022142 0.000002412 7 7 -0.000012247 -0.000004983 0.000011274 8 7 -0.000007974 -0.000003381 0.000016163 9 7 -0.000013073 0.000003269 -0.000013855 10 6 -0.000013502 0.000005562 0.000001459 11 6 0.000022023 -0.000001875 -0.000024144 12 6 -0.000033276 -0.000004545 0.000010542 13 6 0.000006223 0.000013131 0.000006492 14 6 -0.000007493 -0.000001025 0.000009615 15 6 -0.000003216 0.000017236 0.000000003 16 6 -0.000008673 0.000014578 -0.000000666 17 6 0.000000168 -0.000000621 0.000001228 18 6 0.000003024 -0.000002431 -0.000003789 19 6 0.000043594 -0.000025054 0.000036246 20 6 -0.000006120 0.000002888 0.000004775 21 6 -0.000006515 0.000000845 0.000004064 22 6 -0.000031028 0.000011821 0.000008914 23 6 -0.000010104 0.000003980 -0.000015946 24 6 0.000000528 0.000001715 -0.000030848 25 6 0.000012486 -0.000007597 -0.000009640 26 6 0.000004174 -0.000001708 0.000008617 27 6 0.000008839 -0.000006346 -0.000008418 28 6 0.000001178 -0.000000303 0.000007439 29 6 -0.000009607 0.000003601 -0.000009922 30 6 0.000006352 0.000001716 0.000003355 31 6 -0.000008220 0.000012711 -0.000004041 32 1 0.000001696 -0.000001579 -0.000002835 33 1 0.000001076 0.000000740 -0.000001980 34 1 -0.000005460 0.000010462 -0.000021348 35 1 -0.000007597 -0.000004100 0.000001482 36 1 0.000006398 0.000001093 0.000000557 37 1 0.000006913 -0.000002226 0.000002230 38 1 0.000000373 -0.000000518 0.000007508 39 1 0.000006128 -0.000005423 -0.000004506 40 1 0.000000994 -0.000002150 0.000005537 41 1 0.000000010 -0.000001413 0.000001817 42 1 -0.000003229 0.000000747 0.000003703 43 1 0.000000054 0.000001211 0.000002324 44 1 0.000004418 -0.000005237 0.000001788 45 1 0.000001980 0.000003415 0.000002153 46 1 0.000002304 -0.000004530 -0.000000587 47 1 0.000000721 0.000002306 -0.000002215 48 1 -0.000001378 -0.000004534 -0.000005814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043594 RMS 0.000010505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043299 RMS 0.000006526 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 2.36D-08 DEPred=-1.57D-10 R=-1.51D+02 Trust test=-1.51D+02 RLast= 1.13D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00288 0.00435 0.00568 Eigenvalues --- 0.00890 0.01075 0.01408 0.01496 0.01559 Eigenvalues --- 0.01760 0.01868 0.01995 0.02031 0.02141 Eigenvalues --- 0.02149 0.02160 0.02174 0.02203 0.02209 Eigenvalues --- 0.02235 0.02242 0.02249 0.02255 0.02267 Eigenvalues --- 0.02313 0.02341 0.02391 0.02484 0.02561 Eigenvalues --- 0.03031 0.03240 0.03927 0.04395 0.04478 Eigenvalues --- 0.04731 0.04920 0.05242 0.05275 0.05565 Eigenvalues --- 0.05677 0.06128 0.06613 0.07161 0.07446 Eigenvalues --- 0.07880 0.08402 0.08573 0.09216 0.12218 Eigenvalues --- 0.13147 0.14105 0.14624 0.15447 0.15843 Eigenvalues --- 0.15886 0.15927 0.15975 0.15993 0.15997 Eigenvalues --- 0.16017 0.16035 0.16144 0.17129 0.18145 Eigenvalues --- 0.18526 0.19031 0.19990 0.21561 0.21773 Eigenvalues --- 0.22119 0.22589 0.22974 0.23167 0.23654 Eigenvalues --- 0.23949 0.24250 0.24511 0.24665 0.24890 Eigenvalues --- 0.25134 0.25547 0.26061 0.26959 0.27756 Eigenvalues --- 0.28534 0.29121 0.30090 0.31219 0.32036 Eigenvalues --- 0.32821 0.33772 0.34148 0.34436 0.34552 Eigenvalues --- 0.34596 0.34751 0.35046 0.35229 0.35344 Eigenvalues --- 0.35468 0.35501 0.35536 0.35576 0.35661 Eigenvalues --- 0.35717 0.35823 0.35987 0.36890 0.37205 Eigenvalues --- 0.38350 0.39145 0.40717 0.41142 0.42541 Eigenvalues --- 0.43086 0.43380 0.44576 0.45587 0.45849 Eigenvalues --- 0.46006 0.46611 0.47446 0.47566 0.47985 Eigenvalues --- 0.48623 0.49027 0.49941 0.50784 0.52481 Eigenvalues --- 0.53023 0.53219 0.53626 0.55911 0.59489 Eigenvalues --- 0.64586 0.67659 1.26993 Eigenvalue 1 is 1.54D-08 Eigenvector: D65 D63 D67 D66 D73 1 0.35950 0.34595 0.34217 0.29529 -0.28304 D64 D68 D74 D75 D76 1 0.28173 0.27795 -0.26949 -0.25637 -0.24282 Eigenvalue 2 is 2.41D-06 Eigenvector: D13 D12 D9 D14 D18 1 0.37107 0.28806 -0.25791 0.22817 -0.18899 D34 D7 D19 D5 D16 1 0.18264 0.17358 -0.17193 0.16991 0.16665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.88632990D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00295 -0.22211 0.56929 0.37417 0.27569 Iteration 1 RMS(Cart)= 0.00019698 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00000 -0.00002 -0.00001 -0.00002 3.27532 R2 3.24651 0.00001 0.00003 0.00000 0.00003 3.24654 R3 2.55981 0.00000 -0.00001 0.00000 -0.00001 2.55980 R4 2.54155 0.00000 0.00001 0.00000 0.00000 2.54155 R5 2.65412 0.00000 0.00003 0.00000 0.00002 2.65415 R6 1.84120 -0.00002 -0.00004 0.00000 -0.00004 1.84116 R7 2.55554 0.00002 0.00006 0.00000 0.00006 2.55560 R8 2.54005 0.00001 0.00002 0.00001 0.00003 2.54008 R9 2.73568 0.00002 0.00007 0.00000 0.00007 2.73575 R10 2.49456 -0.00001 -0.00001 0.00000 -0.00001 2.49455 R11 2.56898 0.00000 -0.00002 0.00000 -0.00002 2.56896 R12 2.49740 -0.00002 -0.00003 0.00000 -0.00003 2.49737 R13 2.46225 0.00001 0.00001 0.00000 0.00002 2.46226 R14 2.60719 -0.00001 -0.00003 0.00000 -0.00002 2.60717 R15 2.19185 -0.00002 -0.00002 0.00000 -0.00002 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93582 0.00000 -0.00003 0.00001 -0.00002 2.93580 R19 2.06050 -0.00001 -0.00001 0.00000 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95516 0.00001 0.00005 0.00000 0.00005 2.95520 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00001 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06363 0.00001 0.00002 0.00000 0.00002 2.06365 R27 2.06424 0.00000 -0.00001 0.00000 -0.00001 2.06423 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78671 0.00001 0.00002 0.00000 0.00002 2.78672 R32 2.71245 0.00004 0.00011 0.00001 0.00012 2.71256 R33 2.64609 0.00001 0.00001 0.00000 0.00001 2.64610 R34 2.64534 0.00002 0.00004 0.00000 0.00004 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 -0.00001 -0.00001 0.00000 -0.00001 2.04921 R37 2.64498 0.00003 0.00006 0.00001 0.00007 2.64505 R38 2.04818 0.00001 0.00002 0.00000 0.00002 2.04820 R39 2.64396 0.00003 0.00005 0.00001 0.00006 2.64402 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04766 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R43 2.63379 0.00001 0.00003 0.00000 0.00003 2.63381 R44 2.63594 0.00001 0.00002 0.00000 0.00001 2.63595 R45 2.61785 0.00000 -0.00001 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00001 0.00002 0.00000 0.00002 2.61716 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86060 -0.00001 -0.00006 -0.00001 -0.00006 1.86053 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11305 0.00001 0.00003 0.00000 0.00003 2.11308 A5 2.25546 -0.00001 -0.00002 0.00000 -0.00002 2.25544 A6 1.78843 -0.00001 -0.00003 0.00000 -0.00003 1.78840 A7 1.78571 0.00001 0.00002 0.00000 0.00002 1.78573 A8 1.95761 0.00001 0.00003 0.00000 0.00003 1.95764 A9 2.00888 0.00001 0.00002 0.00000 0.00002 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15151 -0.00001 -0.00003 0.00000 -0.00002 2.15149 A12 1.92894 -0.00001 -0.00001 0.00000 -0.00001 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95454 -0.00002 -0.00005 0.00001 -0.00004 1.95450 A16 1.90056 0.00001 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93139 0.00000 -0.00002 0.00001 -0.00001 1.93138 A19 1.91782 0.00001 0.00006 -0.00001 0.00004 1.91786 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91347 0.00000 0.00003 0.00000 0.00003 1.91350 A22 1.92948 0.00000 -0.00003 0.00001 -0.00002 1.92946 A23 1.86972 -0.00001 -0.00005 0.00001 -0.00004 1.86968 A24 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A25 1.90806 0.00001 0.00004 0.00000 0.00004 1.90811 A26 1.92756 0.00000 -0.00001 -0.00001 -0.00001 1.92754 A27 1.94423 -0.00001 -0.00007 0.00000 -0.00007 1.94415 A28 1.92662 0.00000 -0.00001 0.00000 0.00000 1.92662 A29 1.88481 0.00001 0.00008 0.00000 0.00008 1.88489 A30 1.91479 0.00001 0.00003 0.00000 0.00004 1.91483 A31 1.90223 0.00000 -0.00003 0.00000 -0.00003 1.90220 A32 1.88997 -0.00001 -0.00001 0.00000 -0.00001 1.88996 A33 1.92287 0.00000 0.00002 0.00000 0.00002 1.92289 A34 1.92525 0.00000 0.00001 0.00000 0.00001 1.92527 A35 1.92872 0.00001 0.00006 0.00000 0.00006 1.92878 A36 1.89868 0.00000 -0.00003 0.00000 -0.00003 1.89865 A37 1.89674 -0.00001 -0.00004 0.00000 -0.00004 1.89670 A38 1.89084 -0.00001 -0.00003 0.00000 -0.00003 1.89081 A39 1.98480 -0.00001 -0.00001 0.00000 -0.00001 1.98479 A40 2.14642 0.00000 0.00004 0.00000 0.00004 2.14646 A41 2.15188 0.00000 -0.00003 0.00000 -0.00003 2.15185 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10967 0.00000 0.00004 -0.00001 0.00003 2.10969 A44 2.24736 -0.00001 -0.00004 0.00000 -0.00004 2.24732 A45 1.99297 -0.00001 -0.00002 0.00000 -0.00003 1.99294 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07940 A51 2.10629 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10028 0.00000 0.00003 0.00000 0.00003 2.10031 A53 2.07647 0.00000 -0.00003 0.00000 -0.00004 2.07643 A54 2.08794 0.00000 -0.00002 0.00000 -0.00002 2.08792 A55 2.09916 0.00000 0.00002 0.00000 0.00002 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09284 0.00000 -0.00002 0.00000 -0.00002 2.09282 A59 2.09849 0.00000 0.00002 0.00000 0.00002 2.09851 A60 2.08787 0.00000 -0.00002 0.00000 -0.00002 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09955 0.00000 0.00002 0.00000 0.00002 2.09957 A63 2.10633 0.00000 0.00001 0.00000 0.00001 2.10634 A64 2.08527 0.00000 0.00001 0.00000 0.00002 2.08528 A65 2.09157 0.00000 -0.00002 0.00000 -0.00003 2.09154 A66 2.09927 -0.00001 0.00000 0.00000 0.00000 2.09926 A67 2.13974 0.00001 0.00001 0.00000 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08887 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10127 0.00000 0.00002 0.00000 0.00002 2.10129 A72 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13826 0.00000 0.00001 0.00000 0.00001 2.13827 A75 2.06200 0.00000 -0.00001 0.00000 -0.00001 2.06199 A76 2.10257 0.00000 0.00002 0.00000 0.00002 2.10259 A77 2.11861 0.00000 -0.00001 0.00000 -0.00001 2.11861 A78 2.08163 0.00000 0.00002 0.00000 0.00001 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08330 0.00000 -0.00002 0.00000 -0.00002 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00002 0.00000 0.00002 3.14153 A85 3.14183 0.00000 0.00003 0.00000 0.00003 3.14186 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12768 0.00000 -0.00009 0.00001 -0.00008 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11308 0.00000 -0.00004 -0.00001 -0.00005 -3.11313 D5 1.26494 0.00000 0.00016 0.00001 0.00018 1.26512 D6 -0.84843 0.00000 0.00015 0.00001 0.00016 -0.84827 D7 -2.94955 0.00000 0.00021 0.00001 0.00022 -2.94933 D8 0.00489 0.00001 0.00017 0.00000 0.00017 0.00506 D9 3.08653 0.00001 0.00017 -0.00002 0.00015 3.08669 D10 -0.00587 -0.00001 -0.00019 0.00000 -0.00018 -0.00605 D11 -3.14000 0.00000 -0.00007 0.00001 -0.00006 -3.14006 D12 -3.08117 -0.00001 -0.00019 0.00002 -0.00017 -3.08133 D13 0.06789 0.00000 -0.00007 0.00003 -0.00004 0.06785 D14 -1.58224 0.00000 0.00005 0.00001 0.00005 -1.58218 D15 2.55928 0.00000 0.00010 -0.00001 0.00010 2.55938 D16 0.51563 0.00000 0.00008 0.00000 0.00008 0.51571 D17 1.48643 0.00000 0.00004 -0.00001 0.00003 1.48646 D18 -0.65524 0.00000 0.00010 -0.00002 0.00007 -0.65516 D19 -2.69889 0.00000 0.00008 -0.00002 0.00006 -2.69883 D20 -0.00251 -0.00001 -0.00011 0.00000 -0.00011 -0.00262 D21 3.13202 0.00000 -0.00003 0.00000 -0.00003 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00001 -0.00084 D23 -3.13524 0.00000 -0.00008 0.00001 -0.00007 -3.13532 D24 0.00398 0.00001 0.00011 0.00000 0.00011 0.00409 D25 3.13777 0.00000 -0.00001 -0.00001 -0.00002 3.13774 D26 -0.00853 0.00000 -0.00001 0.00000 -0.00001 -0.00854 D27 -3.13590 0.00000 0.00008 -0.00001 0.00008 -3.13582 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01516 D29 -3.13634 0.00000 0.00006 0.00002 0.00008 -3.13626 D30 0.95293 0.00000 0.00021 0.00000 0.00020 0.95313 D31 3.07504 0.00000 0.00019 0.00001 0.00020 3.07524 D32 -1.09185 0.00000 0.00022 -0.00001 0.00021 -1.09164 D33 3.07699 0.00000 0.00016 0.00001 0.00017 3.07716 D34 -1.08408 0.00000 0.00015 0.00001 0.00016 -1.08392 D35 1.03221 0.00000 0.00017 0.00000 0.00018 1.03238 D36 -1.11110 0.00000 0.00020 0.00000 0.00020 -1.11089 D37 1.01102 0.00000 0.00019 0.00001 0.00020 1.01121 D38 3.12731 0.00000 0.00022 0.00000 0.00021 3.12752 D39 -1.04256 0.00000 0.00007 -0.00002 0.00006 -1.04250 D40 1.08924 0.00001 0.00006 -0.00001 0.00005 1.08929 D41 -3.13085 0.00001 0.00010 -0.00001 0.00009 -3.13076 D42 3.12814 0.00000 0.00005 -0.00002 0.00003 3.12817 D43 -1.02324 0.00000 0.00004 -0.00001 0.00003 -1.02321 D44 1.03985 0.00000 0.00008 -0.00001 0.00006 1.03992 D45 1.02362 -0.00001 -0.00001 -0.00001 -0.00002 1.02360 D46 -3.12776 0.00000 -0.00002 0.00000 -0.00002 -3.12778 D47 -1.06466 0.00000 0.00002 0.00000 0.00001 -1.06465 D48 -0.02872 0.00000 0.00000 0.00001 0.00001 -0.02871 D49 -3.13835 0.00000 -0.00012 0.00002 -0.00010 -3.13845 D50 2.04347 0.00000 0.00003 0.00001 0.00004 2.04351 D51 -1.06616 0.00000 -0.00009 0.00002 -0.00007 -1.06623 D52 -2.13107 0.00000 0.00007 0.00000 0.00007 -2.13100 D53 1.04248 0.00000 -0.00005 0.00001 -0.00004 1.04245 D54 1.00702 0.00000 0.00010 -0.00001 0.00010 1.00711 D55 3.10348 0.00000 0.00009 -0.00001 0.00008 3.10355 D56 -1.08925 0.00000 0.00010 -0.00001 0.00009 -1.08916 D57 -1.13161 0.00000 0.00013 -0.00001 0.00012 -1.13149 D58 0.96485 0.00000 0.00012 -0.00002 0.00010 0.96496 D59 3.05532 0.00000 0.00013 -0.00001 0.00011 3.05543 D60 3.08494 0.00000 0.00014 -0.00001 0.00013 3.08507 D61 -1.10178 0.00000 0.00013 -0.00001 0.00011 -1.10167 D62 0.98868 0.00000 0.00014 -0.00001 0.00012 0.98880 D63 2.36973 0.00001 -0.00005 0.00004 -0.00001 2.36972 D64 -0.78739 0.00001 -0.00014 0.00005 -0.00010 -0.78749 D65 -1.76442 0.00000 -0.00012 0.00005 -0.00007 -1.76450 D66 1.36164 -0.00001 -0.00022 0.00005 -0.00017 1.36148 D67 0.30979 0.00000 -0.00014 0.00004 -0.00010 0.30969 D68 -2.84733 0.00000 -0.00024 0.00005 -0.00019 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13769 0.00000 -0.00006 -0.00002 -0.00008 3.13761 D71 3.10443 0.00000 0.00004 0.00000 0.00005 3.10447 D72 -0.02642 0.00000 -0.00001 -0.00001 -0.00003 -0.02644 D73 2.83192 0.00000 0.00001 -0.00004 -0.00003 2.83189 D74 -0.30748 0.00000 0.00005 -0.00003 0.00001 -0.30746 D75 -0.32092 0.00000 0.00007 -0.00002 0.00005 -0.32086 D76 2.82287 0.00000 0.00011 -0.00001 0.00009 2.82297 D77 3.13257 0.00000 0.00006 0.00000 0.00007 3.13263 D78 -0.02750 0.00000 0.00002 0.00000 0.00003 -0.02747 D79 -0.01121 0.00000 0.00003 0.00000 0.00003 -0.01118 D80 3.11191 0.00000 -0.00001 0.00000 -0.00001 3.11190 D81 -3.13621 0.00000 -0.00006 -0.00001 -0.00007 -3.13628 D82 -0.00118 0.00000 -0.00003 0.00000 -0.00004 -0.00122 D83 0.00754 0.00000 -0.00003 0.00000 -0.00003 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 -0.00001 0.00001 0.00000 0.00728 D86 3.13925 0.00000 -0.00004 0.00000 -0.00004 3.13922 D87 -3.11608 0.00000 0.00003 0.00001 0.00004 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D89 3.13796 0.00000 -0.00002 0.00000 -0.00002 3.13794 D90 0.00039 0.00000 -0.00001 0.00000 -0.00002 0.00037 D91 0.00598 0.00000 0.00001 0.00000 0.00001 0.00599 D92 -3.13160 0.00000 0.00002 0.00000 0.00002 -3.13158 D93 -3.14157 0.00000 0.00002 -0.00001 0.00002 -3.14156 D94 0.00321 0.00000 0.00001 0.00000 0.00001 0.00322 D95 -0.00400 0.00000 0.00001 0.00000 0.00001 -0.00399 D96 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D98 -3.13502 0.00000 -0.00002 0.00000 -0.00002 -3.13505 D99 3.13837 0.00000 0.00002 0.00000 0.00002 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00002 0.00335 D101 -3.10958 0.00000 -0.00011 0.00001 -0.00010 -3.10968 D102 0.02734 0.00000 -0.00009 0.00001 -0.00008 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00001 0.00177 D104 3.13869 0.00000 0.00002 0.00000 0.00002 3.13870 D105 -0.02208 0.00000 -0.00001 -0.00001 -0.00002 -0.02210 D106 3.10870 0.00000 0.00007 -0.00001 0.00007 3.10876 D107 -3.13267 0.00000 -0.00012 0.00000 -0.00013 -3.13280 D108 -0.00189 0.00000 -0.00004 0.00000 -0.00004 -0.00193 D109 3.13909 0.00000 0.00006 -0.00001 0.00005 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00220 0.00000 0.00004 0.00000 0.00004 0.00224 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14038 0.00000 -0.00003 0.00001 -0.00002 -3.14041 D114 0.00070 0.00000 -0.00005 0.00001 -0.00004 0.00066 D115 -0.00084 0.00000 0.00002 0.00000 0.00003 -0.00082 D116 3.14024 0.00000 0.00001 0.00000 0.00001 3.14025 D117 0.00075 0.00000 -0.00005 0.00000 -0.00006 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14033 0.00000 -0.00004 0.00000 -0.00004 -3.14037 D120 0.00006 0.00000 0.00004 0.00000 0.00004 0.00010 D121 3.13160 0.00001 0.00015 0.00000 0.00015 3.13175 D122 0.00064 0.00000 0.00007 0.00000 0.00006 0.00070 D123 -0.00881 0.00000 0.00007 0.00000 0.00008 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000956 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-2.371079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992929 7.927780 6.677430 2 9 0 -2.006616 10.812476 2.835636 3 9 0 2.412486 9.468884 0.000274 4 8 0 1.072986 8.393372 4.471686 5 7 0 1.117151 11.170037 5.084248 6 7 0 2.152210 10.906900 5.913886 7 7 0 2.698861 12.551802 4.461758 8 7 0 -0.511458 7.358157 6.486286 9 7 0 3.789884 4.281677 11.978367 10 6 0 3.071523 11.760044 5.502100 11 6 0 1.463207 12.146019 4.227248 12 6 0 -0.104844 10.396209 5.145478 13 6 0 -0.064427 9.169037 4.193663 14 6 0 -1.365227 8.319595 4.372324 15 6 0 -1.373950 7.104433 3.433639 16 6 0 -1.499481 7.859399 5.800501 17 6 0 -2.209300 7.235617 8.040638 18 6 0 -0.891004 7.007004 7.765379 19 6 0 2.997859 4.744014 11.268273 20 6 0 0.109621 6.428791 8.681388 21 6 0 -0.108412 6.398285 10.064230 22 6 0 0.832823 5.843410 10.916333 23 6 0 2.017476 5.315935 10.389520 24 6 0 2.251201 5.348635 9.010412 25 6 0 1.300491 5.902336 8.167271 26 6 0 0.062703 9.652297 2.751568 27 6 0 1.188236 9.325184 1.997434 28 6 0 1.313639 9.799302 0.701844 29 6 0 0.353458 10.599938 0.105939 30 6 0 -0.775092 10.932423 0.846903 31 6 0 -0.898891 10.457717 2.141372 32 1 0 4.042847 11.817468 5.972686 33 1 0 0.793177 12.525548 3.469324 34 1 0 0.904132 7.946010 5.320578 35 1 0 -2.219746 8.957287 4.136019 36 1 0 -2.757836 7.022005 8.945848 37 1 0 -1.011558 6.825414 10.485891 38 1 0 0.658247 5.825271 11.985888 39 1 0 3.169863 4.940078 8.605249 40 1 0 1.475262 5.923944 7.098108 41 1 0 1.961425 8.705042 2.430489 42 1 0 0.486027 10.953378 -0.909316 43 1 0 -1.558316 11.555745 0.432476 44 1 0 -0.946304 11.045114 4.901025 45 1 0 -0.210013 10.061544 6.177814 46 1 0 -0.494900 6.482331 3.614753 47 1 0 -2.270665 6.503240 3.600023 48 1 0 -1.365190 7.426879 2.390077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904455 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649060 4.244134 4.790042 0.000000 5 N 5.472040 3.865492 5.515306 2.843774 0.000000 6 N 5.994216 5.174977 6.091505 3.092327 1.352365 7 N 7.660762 5.273618 5.430583 4.464987 2.190565 8 N 2.553176 5.243575 7.421116 2.764190 4.375901 9 N 9.348826 12.642796 13.125511 8.979857 10.105537 10 C 7.269472 5.813382 5.996151 4.048503 2.083813 11 C 6.607125 3.969206 5.092689 3.780792 1.344153 12 C 4.096470 3.020826 5.802586 2.419222 1.447698 13 C 4.035585 2.883961 4.879499 1.404515 2.488627 14 C 2.848939 2.997874 5.891247 2.441352 3.846304 15 C 3.717684 3.808866 5.631671 2.954049 5.045714 16 C 1.733225 4.215243 7.178897 2.944226 4.280199 17 C 1.717992 6.318786 9.539174 4.985100 5.940133 18 C 2.539597 6.326815 8.790379 4.077707 5.343407 19 C 8.191566 11.531712 12.232533 7.950884 9.114439 20 C 3.986055 7.607101 9.481935 4.744391 6.036054 21 C 4.704276 8.679911 10.819737 6.054142 7.005130 22 C 6.078591 9.902106 11.610328 6.934945 7.903607 23 C 6.760584 10.171846 11.195510 6.736724 7.951541 24 C 6.292511 9.279570 9.908836 5.590943 7.112633 25 C 4.975491 7.966980 8.980903 4.462552 6.106334 26 C 5.265287 2.373850 3.622808 2.358892 2.976035 27 C 6.429405 3.622389 2.346931 2.646408 3.596797 28 C 7.599787 4.074762 1.344931 4.030665 4.595975 29 C 7.843674 3.614742 2.351605 4.944330 5.068707 30 C 6.923997 2.342242 3.608237 4.795959 4.646734 31 C 5.600125 1.354589 4.065379 3.685130 3.637628 32 H 8.070222 6.888185 6.621452 4.774674 3.125410 33 H 6.765058 3.342905 4.898945 4.261208 2.133154 34 H 4.126557 4.781634 5.735844 0.974301 3.239688 35 H 2.848942 2.275555 6.230866 3.357493 4.114642 36 H 2.453857 7.229571 10.618038 6.047642 6.865394 37 H 4.432315 8.684078 11.342846 6.555493 7.251545 38 H 6.777268 10.756432 12.649435 7.951754 8.741268 39 H 7.114975 9.724682 9.753424 5.780007 7.444694 40 H 4.914983 7.361378 7.989006 3.627395 5.630752 41 H 6.571626 4.511184 2.587055 2.247875 3.719063 42 H 8.877844 4.500865 2.596599 5.987766 6.030594 43 H 7.363403 2.555112 4.506558 5.765377 5.380137 44 H 4.130626 2.333284 6.146814 3.360595 2.075337 45 H 3.542202 3.868054 6.737265 2.709199 2.045973 46 H 4.208261 4.652146 5.516960 2.616233 5.170368 47 H 3.467191 4.384464 6.609473 3.938578 5.954764 48 H 4.613224 3.474510 4.914445 3.348418 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473963 6.432637 0.000000 9 N 9.129813 11.228745 7.624252 0.000000 10 C 1.320060 1.359437 5.760467 9.918874 0.000000 11 C 2.203382 1.321551 5.650326 11.284554 2.088278 12 C 2.438350 3.602057 3.345574 9.962168 3.475130 13 C 3.300426 4.376155 2.955545 9.967127 4.273114 14 C 4.630651 5.868253 2.474292 10.036525 5.726939 15 C 5.748408 6.878855 3.182283 10.375236 6.761322 16 C 4.757622 6.437155 1.302972 8.885016 6.016490 17 C 6.084749 8.072190 2.305145 7.760263 7.402817 18 C 5.281891 7.385515 1.379654 6.862024 6.589040 19 C 8.207664 10.362413 6.482009 1.159867 9.081787 20 C 5.646654 7.874053 2.463318 5.387439 6.877717 21 C 6.531721 8.782611 3.726323 4.831217 7.724861 22 C 7.239073 9.494533 4.871022 3.508723 8.326599 23 C 7.162984 9.378722 5.079509 2.595295 8.156251 24 C 6.363378 8.530900 4.247548 3.509231 7.354410 25 C 5.554172 7.739616 2.868498 4.831984 6.674760 26 C 3.992534 4.275653 4.420505 11.307929 4.589228 27 C 4.332397 4.331968 5.187287 11.481487 4.664546 28 C 5.394012 4.861281 6.538344 12.795935 5.475137 29 C 6.087855 5.318256 7.208748 13.881066 6.152420 30 C 5.851843 5.268579 6.681881 13.747033 6.095265 31 C 4.872663 4.765837 5.351229 12.525755 5.362344 32 H 2.099309 2.151382 6.394602 9.639520 1.080842 33 H 3.231544 2.148778 6.124219 12.220698 3.147861 34 H 3.267504 5.017165 1.925706 8.129026 4.390602 35 H 5.106447 6.100765 3.316507 10.930663 6.141591 36 H 6.956561 8.970020 3.347933 7.718691 8.263766 37 H 6.897187 9.102137 4.065803 5.634885 8.115435 38 H 8.057548 10.296740 5.827827 3.491401 9.115094 39 H 6.624350 8.679211 4.887661 3.492255 7.493407 40 H 5.166283 7.237129 2.525538 5.645480 6.257424 41 H 4.125364 4.412191 4.937483 10.680421 4.472152 42 H 7.023847 6.024951 8.283449 14.883530 6.960011 43 H 6.650930 5.945654 7.440718 14.656838 6.868641 44 H 3.262788 3.968664 4.036806 10.874941 4.124966 45 H 2.522773 4.196162 2.737577 9.113312 3.756323 46 H 5.645353 6.910572 3.002173 9.651543 6.643470 47 H 6.656426 7.875524 3.486576 10.576495 7.732455 48 H 6.074527 6.860992 4.184795 11.331478 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346224 1.553556 0.000000 14 C 4.760526 2.549247 1.563827 0.000000 15 C 5.839253 3.921328 2.560289 1.535521 0.000000 16 C 5.443139 2.968076 2.521203 1.506484 2.487523 17 C 7.220894 4.774938 4.810178 3.917141 4.683958 18 C 6.668596 4.355301 4.256146 3.668870 4.359668 19 C 10.330580 8.891721 8.888674 8.909288 9.277165 20 C 7.372806 5.318747 5.261076 4.931364 5.495121 21 C 8.341271 6.338576 6.491730 6.137493 6.787119 22 C 9.212173 7.410126 7.553750 7.333960 7.902578 23 C 9.215795 7.603513 7.587447 7.528034 7.942593 24 C 8.348894 6.779872 6.569526 6.589159 6.879313 25 C 7.384703 5.594738 5.322020 5.229801 5.568209 26 C 3.218337 2.512425 1.526218 2.538096 3.003466 27 C 3.606215 3.567819 2.533173 3.629254 3.682284 28 C 4.237679 4.702582 3.806455 4.778942 4.684887 29 C 4.539504 5.064434 4.351045 5.133797 5.126019 30 C 4.231965 4.383435 3.849075 4.427609 4.658684 31 C 3.575017 3.107884 2.562991 3.125089 3.624934 32 H 3.131939 4.461792 5.200847 6.636531 7.615849 33 H 1.080477 2.854823 3.539253 4.812915 5.838338 34 H 4.375845 2.655592 1.924536 2.487718 3.075459 35 H 4.872420 2.749966 2.166463 1.092105 2.154478 36 H 8.144809 5.732925 5.869196 4.953809 5.683871 37 H 8.579273 6.487890 6.780985 6.303440 7.067067 38 H 10.039737 8.262385 8.510100 8.263320 8.882964 39 H 8.602626 7.243141 6.914248 7.064406 7.216386 40 H 6.852460 5.129391 4.619206 4.608407 4.789561 41 H 3.913680 3.807976 2.725463 3.871163 3.833143 42 H 5.362981 6.109018 5.433900 6.185441 6.093862 43 H 4.886545 5.066507 4.698362 5.102191 5.371699 44 H 2.733443 1.090362 2.190373 2.807753 4.226709 45 H 3.308989 1.090312 2.180509 2.762011 4.198781 46 H 6.023844 4.220628 2.781876 2.169543 1.092036 47 H 6.795305 4.715339 3.510893 2.171500 1.092343 48 H 5.800458 4.242361 2.824893 2.173993 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734871 6.613639 5.702161 0.000000 20 C 3.596576 2.537504 1.474671 4.227572 0.000000 21 C 4.716918 3.034763 2.503538 3.719576 1.400257 22 C 5.972904 4.411618 3.775452 2.453551 2.420881 23 C 6.316430 5.202698 4.266741 1.435427 2.792144 24 C 5.538509 4.939356 3.764803 2.453773 2.421024 25 C 4.155904 3.756636 2.486857 3.720078 1.399873 26 C 3.866639 6.243125 5.748517 10.258687 6.749516 27 C 4.882179 7.240846 6.554875 10.498109 7.363949 28 C 6.137848 8.534722 7.908914 11.833933 8.745464 29 C 6.585740 8.991431 8.551309 12.879534 9.539195 30 C 5.874211 8.214204 7.955355 12.693956 9.079900 31 C 4.527824 6.848389 6.598253 11.451261 7.747332 32 H 6.812735 8.022414 7.120197 8.897696 7.200360 33 H 5.697684 7.608886 7.193531 11.235501 8.050050 34 H 2.452588 4.194860 3.175107 7.071885 3.772035 35 H 2.120056 4.267353 4.329136 9.790001 5.699090 36 H 3.489683 1.079781 2.208798 6.611423 2.940094 37 H 4.822870 2.753564 2.729229 4.584732 2.161153 38 H 6.859481 5.077096 4.648588 2.675419 3.403667 39 H 6.179954 5.875686 4.633380 2.675767 3.403990 40 H 3.778739 4.023039 2.686537 4.593563 2.150958 41 H 4.904076 7.143383 6.283370 9.740142 6.905377 42 H 7.650922 10.059235 9.629145 13.898172 10.611088 43 H 6.517832 8.773335 8.654931 13.585762 9.854554 44 H 3.356165 5.095547 4.951154 9.787857 6.059420 45 H 2.579639 3.931047 3.509178 8.029903 4.423454 46 H 2.771821 4.805732 4.202366 8.590546 5.102853 47 H 2.697406 4.501023 4.416723 9.468595 5.611736 48 H 3.440364 5.716463 5.412488 10.249699 6.538490 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407632 1.399701 0.000000 24 C 2.789278 2.426754 1.399156 0.000000 25 C 2.414421 2.789181 2.407556 1.386117 0.000000 26 C 8.005805 9.042350 8.997971 7.904692 6.702549 27 C 8.678780 9.581013 9.337495 8.131708 7.056583 28 C 10.061980 10.964308 10.697992 9.472052 8.421349 29 C 10.818261 11.820277 11.680825 10.510340 9.378134 30 C 10.293785 11.396353 11.419497 10.343114 9.121272 31 C 8.937311 10.064323 10.147663 9.121924 7.867670 32 H 7.958721 8.392453 8.116680 7.367739 6.879353 33 H 9.047043 10.005521 10.068095 9.183548 8.136031 34 H 5.091457 5.978167 5.818162 4.709121 3.526665 35 H 6.793372 8.061455 8.385688 7.534682 6.162449 36 H 2.942661 4.262009 5.272425 5.281551 4.281339 37 H 1.084394 2.133390 3.385684 3.873437 3.402006 38 H 2.146830 1.083861 2.157618 3.408540 3.873017 39 H 3.873252 3.408648 2.157056 1.083982 2.147631 40 H 3.395718 3.872732 3.390732 2.142421 1.083569 41 H 8.238893 9.026196 8.650743 7.392213 6.418929 42 H 11.896258 12.887126 12.719662 11.529527 10.419252 43 H 11.021448 12.176188 12.282681 11.252627 9.998043 44 H 6.996698 8.149046 8.469420 7.717576 6.493429 45 H 5.341725 6.429130 6.724655 6.024342 4.851657 46 H 6.461594 7.448767 7.319152 6.159502 4.928006 47 H 6.817062 7.974673 8.117581 7.145117 5.828722 48 H 7.844114 8.946266 8.938098 7.824718 6.542634 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385305 0.000000 29 C 2.825228 2.428911 1.384943 0.000000 30 C 2.443025 2.785965 2.380715 1.390394 0.000000 31 C 1.394885 2.378960 2.720486 2.394074 1.384313 32 H 5.559237 5.492077 6.269238 7.036525 7.090098 33 H 3.050301 3.544695 3.919470 3.900473 3.445955 34 H 3.196753 3.609171 4.993505 5.876992 5.634911 35 H 2.758499 4.040202 4.998736 5.055811 4.099570 36 H 7.296779 8.316042 9.604889 10.031238 9.209536 37 H 8.304520 9.118215 10.487046 11.128957 10.480149 38 H 10.013664 10.597145 11.981324 12.807167 12.337523 39 H 8.131730 8.174302 9.461577 10.592659 10.567062 40 H 5.898165 6.137400 7.480422 8.486093 8.320247 41 H 2.146050 1.081635 2.145984 3.402899 3.867493 42 H 3.908208 3.404896 2.147713 1.083161 2.162213 43 H 3.410133 3.868857 3.377245 2.162192 1.083384 44 H 2.752853 3.993151 4.928744 4.988026 4.059300 45 H 3.461361 4.469105 5.690039 6.121685 5.431055 46 H 3.332371 3.678380 4.770551 5.475963 5.248125 47 H 4.010118 4.742958 5.666631 5.989789 5.425318 48 H 2.668715 3.205887 3.956595 4.270753 3.875363 31 32 33 34 35 31 C 0.000000 32 H 6.399114 0.000000 33 H 2.983702 4.162758 0.000000 34 H 4.434739 5.026427 4.940811 0.000000 35 H 2.823927 7.125591 4.717485 3.490626 0.000000 36 H 7.846061 8.836596 8.537621 5.235110 5.212418 37 H 9.101500 8.416450 9.218503 5.621927 6.806281 38 H 10.990848 9.138958 10.837148 6.998883 8.928203 39 H 9.422357 7.415591 9.463916 4.995821 8.072166 40 H 7.124670 6.526308 7.564025 2.752190 5.623897 41 H 3.367027 5.154287 4.127983 3.169638 4.522682 42 H 3.386795 7.794843 4.662462 6.930415 6.063085 43 H 2.135611 7.882605 3.961374 6.556476 4.572276 44 H 2.821872 5.161067 2.695782 3.633812 2.562403 45 H 4.113924 4.605666 3.796527 2.540012 3.070397 46 H 4.258844 7.390175 6.180676 2.647543 3.061407 47 H 4.432529 8.586675 6.758136 3.888603 2.512415 48 H 3.076567 7.833213 5.640899 3.742613 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726906 2.457342 0.000000 39 H 6.291903 4.957378 4.303546 0.000000 40 H 4.747525 4.298139 4.956576 2.472073 0.000000 41 H 8.219120 8.789831 10.064641 7.332321 5.455045 42 H 11.095161 12.212027 13.878525 11.571072 9.507504 43 H 9.719627 11.124124 13.085596 11.528962 9.238529 44 H 5.985620 7.000061 8.945202 8.242304 6.075980 45 H 4.836549 5.447434 7.241106 6.598896 4.561450 46 H 5.816588 6.899071 8.475693 6.380759 4.040680 47 H 5.392986 7.007448 8.908474 7.556131 5.157921 48 H 6.714277 8.125824 9.936752 8.085744 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950470 2.518450 0.000000 44 H 4.475977 5.984985 4.539078 0.000000 45 H 4.538467 7.176856 6.087649 1.771927 0.000000 46 H 3.518019 6.435813 6.082538 4.762063 4.411486 47 H 4.911856 6.909213 6.005714 4.906644 4.853125 48 H 3.563944 5.171962 4.573514 4.424019 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 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): 0.2318994 0.0729723 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733121376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308556997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000203 -0.000020 0.000057 Rot= 1.000000 0.000002 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1109 589. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001990 0.000001128 2 9 0.000000641 0.000002102 0.000000698 3 9 -0.000000650 -0.000001073 -0.000001452 4 8 -0.000000800 -0.000001498 0.000000189 5 7 0.000003382 0.000000626 -0.000002301 6 7 0.000001558 -0.000001399 -0.000000327 7 7 0.000002172 0.000000303 -0.000001570 8 7 -0.000001688 0.000000259 0.000001096 9 7 0.000000581 -0.000003468 -0.000001311 10 6 0.000002062 -0.000003085 0.000001005 11 6 -0.000000205 -0.000002468 0.000001303 12 6 -0.000001095 -0.000001170 0.000001437 13 6 -0.000000118 0.000004203 -0.000000885 14 6 -0.000002050 0.000000196 0.000000132 15 6 -0.000001592 0.000002908 0.000001580 16 6 0.000002477 0.000000325 0.000000474 17 6 -0.000001864 0.000001267 0.000002025 18 6 0.000000504 0.000002002 -0.000002785 19 6 -0.000002255 -0.000001167 -0.000003665 20 6 0.000000092 -0.000000614 0.000000026 21 6 -0.000000189 -0.000000215 0.000000044 22 6 0.000003876 -0.000002574 -0.000000387 23 6 -0.000000731 -0.000001658 -0.000001090 24 6 -0.000000304 -0.000002482 0.000001840 25 6 -0.000000396 -0.000000519 -0.000001313 26 6 0.000000857 0.000000711 0.000001137 27 6 -0.000000545 0.000000404 -0.000001237 28 6 -0.000002591 0.000000001 0.000002125 29 6 -0.000000346 0.000000841 -0.000000624 30 6 -0.000000125 0.000001327 0.000000461 31 6 -0.000000909 0.000000895 0.000001333 32 1 0.000002733 -0.000002163 -0.000001290 33 1 0.000002494 -0.000000380 0.000000518 34 1 0.000000363 0.000000065 -0.000000902 35 1 -0.000000208 0.000001455 0.000001184 36 1 0.000000834 0.000001217 0.000001519 37 1 0.000000866 0.000000116 0.000000052 38 1 0.000001079 -0.000001141 -0.000001050 39 1 -0.000001503 -0.000001984 -0.000001487 40 1 -0.000001468 -0.000000812 -0.000001042 41 1 -0.000001131 -0.000000534 -0.000000688 42 1 -0.000001212 0.000000943 0.000000497 43 1 -0.000000148 0.000001981 0.000001183 44 1 0.000001870 0.000000156 0.000000454 45 1 0.000001531 0.000000894 0.000000353 46 1 -0.000001690 0.000000210 -0.000000065 47 1 -0.000002295 0.000001688 0.000000675 48 1 -0.000001962 0.000001322 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002770 RMS 0.000000560 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -2.32D-08 DEPred=-2.37D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00277 0.00340 0.00528 Eigenvalues --- 0.00961 0.01117 0.01191 0.01538 0.01660 Eigenvalues --- 0.01797 0.01870 0.01994 0.02019 0.02121 Eigenvalues --- 0.02149 0.02159 0.02179 0.02196 0.02207 Eigenvalues --- 0.02230 0.02246 0.02249 0.02255 0.02267 Eigenvalues --- 0.02287 0.02379 0.02449 0.02504 0.02564 Eigenvalues --- 0.02969 0.03176 0.03840 0.04248 0.04495 Eigenvalues --- 0.04906 0.04932 0.05292 0.05354 0.05648 Eigenvalues --- 0.05678 0.06060 0.06606 0.07035 0.07282 Eigenvalues --- 0.08151 0.08401 0.09158 0.09279 0.11004 Eigenvalues --- 0.13542 0.13909 0.14981 0.15218 0.15496 Eigenvalues --- 0.15796 0.15950 0.15976 0.15993 0.15998 Eigenvalues --- 0.16013 0.16041 0.16194 0.16787 0.18042 Eigenvalues --- 0.18646 0.18731 0.19576 0.21508 0.21999 Eigenvalues --- 0.22370 0.22878 0.23278 0.23412 0.23808 Eigenvalues --- 0.24042 0.24481 0.24606 0.24900 0.24941 Eigenvalues --- 0.25332 0.25586 0.25988 0.26717 0.27795 Eigenvalues --- 0.28714 0.29191 0.29898 0.30691 0.31918 Eigenvalues --- 0.32082 0.33316 0.34281 0.34438 0.34532 Eigenvalues --- 0.34558 0.34717 0.35027 0.35324 0.35359 Eigenvalues --- 0.35494 0.35512 0.35540 0.35570 0.35632 Eigenvalues --- 0.35719 0.35887 0.36066 0.36315 0.36985 Eigenvalues --- 0.38748 0.40291 0.40835 0.41837 0.42669 Eigenvalues --- 0.43163 0.44809 0.45116 0.45658 0.45922 Eigenvalues --- 0.46463 0.47375 0.47478 0.47905 0.48089 Eigenvalues --- 0.48567 0.49627 0.50174 0.50936 0.51717 Eigenvalues --- 0.52923 0.53307 0.53433 0.55916 0.59773 Eigenvalues --- 0.64648 0.66555 1.26389 Eigenvalue 1 is 3.87D-07 Eigenvector: D18 D15 D19 D16 D17 1 0.30920 0.29677 0.28924 0.27681 0.25222 D14 D6 D7 D5 D65 1 0.23979 -0.22704 -0.22493 -0.22059 -0.18468 Eigenvalue 2 is 8.59D-06 Eigenvector: D65 D67 D55 D54 D63 1 0.25384 0.23162 0.21149 0.19981 0.19348 D19 D6 D17 D61 D76 1 0.16736 0.16598 0.16574 0.16505 -0.15817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.48127969D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05888 0.00239 0.67545 0.20217 0.06110 Iteration 1 RMS(Cart)= 0.00006871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 0.00002 0.00002 2.54158 R5 2.65415 0.00000 0.00000 0.00002 0.00002 2.65417 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 -0.00001 -0.00002 -0.00002 2.54006 R9 2.73575 0.00000 0.00000 0.00002 0.00002 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00002 0.00002 2.49739 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00001 0.00001 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 -0.00001 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00001 2.78673 R32 2.71256 0.00000 -0.00001 -0.00001 -0.00002 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00001 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00000 -0.00001 0.00000 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 -0.00002 -0.00001 1.86052 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11308 0.00000 0.00000 0.00000 -0.00001 2.11307 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 -0.00001 -0.00001 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00000 -0.00001 1.86035 A18 1.93138 0.00000 -0.00001 0.00002 0.00001 1.93139 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89706 0.00000 0.00000 -0.00001 0.00000 1.89706 A21 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A22 1.92946 0.00000 -0.00001 0.00001 0.00000 1.92946 A23 1.86968 0.00000 0.00000 -0.00001 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 -0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00001 0.00001 1.90812 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94417 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91483 0.00000 0.00000 0.00000 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 -0.00001 0.00000 1.90219 A32 1.88996 0.00000 0.00000 -0.00001 0.00000 1.88995 A33 1.92289 0.00000 0.00001 0.00002 0.00002 1.92291 A34 1.92527 0.00000 0.00000 -0.00001 -0.00001 1.92526 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00001 0.00001 1.89671 A38 1.89081 0.00000 0.00000 0.00000 -0.00001 1.89080 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 -0.00001 -0.00001 2.14644 A41 2.15185 0.00000 0.00000 0.00001 0.00002 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10969 0.00000 0.00001 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00001 0.00000 2.24732 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 -0.00001 2.20843 A48 2.11335 0.00000 0.00001 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 -0.00001 -0.00001 2.09918 A56 2.09604 0.00000 0.00000 0.00001 0.00001 2.09605 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09282 0.00000 0.00000 -0.00001 -0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00001 0.00001 2.09852 A60 2.08785 0.00000 0.00000 -0.00001 -0.00001 2.08784 A61 2.09576 0.00000 0.00000 0.00001 0.00001 2.09577 A62 2.09957 0.00000 0.00000 0.00000 -0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00000 -0.00001 0.00000 2.09154 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00001 0.00001 2.08887 A71 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A72 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06886 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 0.00001 0.00001 2.13828 A75 2.06199 0.00000 0.00000 0.00000 -0.00001 2.06198 A76 2.10259 0.00000 0.00000 0.00001 0.00001 2.10261 A77 2.11861 0.00000 0.00000 -0.00001 -0.00001 2.11860 A78 2.08164 0.00000 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0.00011 0.00006 0.30976 D68 -2.84752 0.00000 -0.00005 0.00006 0.00002 -2.84750 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13761 0.00000 0.00002 0.00001 0.00003 3.13764 D71 3.10447 0.00000 0.00000 0.00001 0.00001 3.10448 D72 -0.02644 0.00000 0.00001 0.00001 0.00003 -0.02642 D73 2.83189 0.00000 0.00004 -0.00001 0.00004 2.83193 D74 -0.30746 0.00000 0.00004 -0.00001 0.00003 -0.30743 D75 -0.32086 0.00000 0.00003 -0.00001 0.00002 -0.32084 D76 2.82297 0.00000 0.00002 -0.00001 0.00001 2.82298 D77 3.13263 0.00000 0.00000 0.00001 0.00000 3.13264 D78 -0.02747 0.00000 0.00000 0.00002 0.00001 -0.02746 D79 -0.01118 0.00000 0.00000 0.00001 0.00001 -0.01117 D80 3.11190 0.00000 0.00000 0.00002 0.00002 3.11192 D81 -3.13628 0.00000 0.00001 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 -0.00002 -0.00001 -0.00123 D83 0.00751 0.00000 0.00000 -0.00001 0.00000 0.00750 D84 -3.14062 0.00000 0.00000 -0.00002 -0.00002 -3.14064 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11605 0.00000 -0.00001 -0.00001 -0.00002 -3.11607 D88 0.01589 0.00000 0.00000 -0.00001 -0.00001 0.01587 D89 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00597 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14156 0.00000 0.00000 0.00001 0.00002 -3.14154 D94 0.00322 0.00000 0.00000 0.00001 0.00002 0.00324 D95 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13505 0.00000 0.00000 0.00001 0.00001 -3.13503 D99 3.13839 0.00000 0.00000 0.00000 -0.00001 3.13839 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00337 D101 -3.10968 0.00000 0.00000 -0.00001 -0.00001 -3.10969 D102 0.02725 0.00000 0.00000 0.00001 0.00001 0.02726 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00002 0.00003 3.13873 D105 -0.02210 0.00000 0.00001 0.00001 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13914 0.00000 0.00001 -0.00001 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 -0.00001 0.00000 -0.00046 D111 0.00224 0.00000 0.00000 -0.00002 -0.00002 0.00222 D112 -3.13735 0.00000 0.00000 -0.00002 -0.00002 -3.13737 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00001 0.00000 -0.00873 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.556150D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927759 6.677448 2 9 0 -2.006640 10.812414 2.835573 3 9 0 2.412540 9.468872 0.000306 4 8 0 1.073011 8.393424 4.471705 5 7 0 1.117171 11.170100 5.084201 6 7 0 2.152225 10.907008 5.913860 7 7 0 2.698865 12.551866 4.461673 8 7 0 -0.511432 7.358192 6.486330 9 7 0 3.789877 4.281603 11.978356 10 6 0 3.071530 11.760149 5.502050 11 6 0 1.463209 12.146050 4.227174 12 6 0 -0.104830 10.396264 5.145470 13 6 0 -0.064417 9.169084 4.193671 14 6 0 -1.365217 8.319642 4.372361 15 6 0 -1.373988 7.104487 3.433677 16 6 0 -1.499453 7.859438 5.800542 17 6 0 -2.209298 7.235596 8.040658 18 6 0 -0.890994 7.007007 7.765409 19 6 0 2.997838 4.743936 11.268270 20 6 0 0.109622 6.428768 8.681417 21 6 0 -0.108441 6.398186 10.064255 22 6 0 0.832793 5.843289 10.916350 23 6 0 2.017459 5.315864 10.389530 24 6 0 2.251215 5.348625 9.010432 25 6 0 1.300512 5.902356 8.167298 26 6 0 0.062716 9.652310 2.751570 27 6 0 1.188265 9.325206 1.997454 28 6 0 1.313663 9.799287 0.701853 29 6 0 0.353465 10.599870 0.105907 30 6 0 -0.775103 10.932340 0.846849 31 6 0 -0.898901 10.457673 2.141335 32 1 0 4.042853 11.817603 5.972637 33 1 0 0.793172 12.525550 3.469246 34 1 0 0.904118 7.946021 5.320573 35 1 0 -2.219732 8.957344 4.136081 36 1 0 -2.757840 7.021964 8.945860 37 1 0 -1.011610 6.825262 10.485918 38 1 0 0.658191 5.825095 11.985898 39 1 0 3.169886 4.940100 8.605261 40 1 0 1.475298 5.924005 7.098139 41 1 0 1.961467 8.705089 2.430521 42 1 0 0.486024 10.953288 -0.909358 43 1 0 -1.558340 11.555626 0.432391 44 1 0 -0.946291 11.045167 4.901034 45 1 0 -0.209970 10.061618 6.177812 46 1 0 -0.494973 6.482329 3.614781 47 1 0 -2.270736 6.503343 3.600059 48 1 0 -1.365224 7.426941 2.390119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904487 0.000000 3 F 8.728014 5.419686 0.000000 4 O 4.649077 4.244136 4.790025 0.000000 5 N 5.472115 3.865548 5.515265 2.843771 0.000000 6 N 5.994288 5.175033 6.091480 3.092349 1.352365 7 N 7.660837 5.273678 5.430528 4.464992 2.190566 8 N 2.553175 5.243599 7.421125 2.764214 4.375952 9 N 9.348817 12.642848 13.125491 8.979880 10.105648 10 C 7.269546 5.813442 5.996116 4.048522 2.083813 11 C 6.607185 3.969256 5.092634 3.780774 1.344141 12 C 4.096526 3.020875 5.802579 2.419223 1.447709 13 C 4.035611 2.883954 4.879497 1.404526 2.488625 14 C 2.848931 2.997842 5.891268 2.441366 3.846307 15 C 3.717629 3.808767 5.631709 2.954093 5.045722 16 C 1.733225 4.215252 7.178907 2.944235 4.280227 17 C 1.717989 6.318830 9.539191 4.985132 5.940231 18 C 2.539591 6.326854 8.790389 4.077738 5.343495 19 C 8.191552 11.531766 12.232523 7.950913 9.114560 20 C 3.986052 7.607156 9.481949 4.744435 6.036170 21 C 4.704281 8.680001 10.819775 6.054207 7.005300 22 C 6.078598 9.902199 11.610361 6.935009 7.903781 23 C 6.760578 10.171908 11.195514 6.736766 7.951673 24 C 6.292509 9.279612 9.908825 5.590975 7.112728 25 C 4.975485 7.967009 8.980891 4.462576 6.106409 26 C 5.265310 2.373843 3.622813 2.358889 2.976025 27 C 6.429424 3.622381 2.346932 2.646397 3.596761 28 C 7.599802 4.074751 1.344944 4.030651 4.595945 29 C 7.843699 3.614740 2.351616 4.944325 5.068710 30 C 6.924024 2.342240 3.608247 4.795957 4.646760 31 C 5.600151 1.354582 4.065387 3.685130 3.637658 32 H 8.070299 6.888247 6.621419 4.774701 3.125412 33 H 6.765111 3.342951 4.898895 4.261185 2.133143 34 H 4.126540 4.781627 5.735822 0.974306 3.239745 35 H 2.848932 2.275526 6.230910 3.357500 4.114625 36 H 2.453857 7.229621 10.618056 6.047675 6.865504 37 H 4.432327 8.684196 11.342907 6.555573 7.251750 38 H 6.777272 10.756539 12.649477 7.951823 8.741462 39 H 7.114964 9.724701 9.753389 5.780019 7.444756 40 H 4.914973 7.361379 7.988976 3.627398 5.630782 41 H 6.571648 4.511182 2.587040 2.247870 3.719023 42 H 8.877866 4.500859 2.596621 5.987762 6.030597 43 H 7.363435 2.555116 4.506565 5.765378 5.380179 44 H 4.130685 2.333376 6.146836 3.360602 2.075340 45 H 3.542285 3.868111 6.737247 2.709191 2.045977 46 H 4.208197 4.652090 5.517019 2.616329 5.170435 47 H 3.467107 4.384323 6.609513 3.938631 5.954764 48 H 4.613176 3.474373 4.914487 3.348443 5.237517 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.474024 6.432690 0.000000 9 N 9.129951 11.228895 7.624238 0.000000 10 C 1.320060 1.359441 5.760525 9.919033 0.000000 11 C 2.203379 1.321561 5.650361 11.284668 2.088283 12 C 2.438357 3.602070 3.345611 9.962236 3.475140 13 C 3.300445 4.376159 2.955578 9.967165 4.273130 14 C 4.630668 5.868259 2.474308 10.036529 5.726955 15 C 5.748449 6.878871 3.182305 10.375246 6.761360 16 C 4.757655 6.437184 1.302973 8.885004 6.016521 17 C 6.084851 8.072294 2.305149 7.760260 7.402922 18 C 5.281990 7.385609 1.379652 6.862019 6.589138 19 C 8.207814 10.362573 6.481995 1.159871 9.081958 20 C 5.646789 7.874183 2.463319 5.387430 6.877856 21 C 6.531912 8.782806 3.726333 4.831210 7.725062 22 C 7.239272 9.494740 4.871032 3.508713 8.326813 23 C 7.163147 9.378888 5.079504 2.595290 8.156429 24 C 6.363503 8.531018 4.247548 3.509215 7.354542 25 C 5.554272 7.739705 2.868493 4.831970 6.674863 26 C 3.992543 4.275648 4.420527 11.307953 4.589236 27 C 4.332384 4.331931 5.187304 11.481495 4.664529 28 C 5.394002 4.861247 6.538355 12.795937 5.475123 29 C 6.087873 5.318261 7.208768 13.881084 6.152438 30 C 5.851880 5.268612 6.681902 13.747065 6.095306 31 C 4.872701 4.765872 5.351252 12.525792 5.362385 32 H 2.099313 2.151385 6.394666 9.639708 1.080843 33 H 3.231539 2.148784 6.124245 12.220796 3.147864 34 H 3.267599 5.017234 1.925698 8.129061 4.390693 35 H 5.106437 6.100754 3.316512 10.930656 6.141583 36 H 6.956675 8.970138 3.347937 7.718692 8.263883 37 H 6.897407 9.102371 4.065820 5.634878 8.115669 38 H 8.057767 10.296978 5.827834 3.491401 9.115336 39 H 6.624444 8.679295 4.887652 3.492245 7.493508 40 H 5.166340 7.237169 2.525529 5.645466 6.257478 41 H 4.125347 4.412146 4.937504 10.680424 4.472128 42 H 7.023865 6.024956 8.283468 14.883548 6.960030 43 H 6.650978 5.945705 7.440742 14.656881 6.868695 44 H 3.262776 3.968671 4.036836 10.874997 4.124962 45 H 2.522761 4.196165 2.737622 9.113378 3.756316 46 H 5.645459 6.910652 3.002200 9.651556 6.643577 47 H 6.656465 7.875529 3.486614 10.576531 7.732489 48 H 6.074542 6.860977 4.184809 11.331483 6.938702 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346205 1.553553 0.000000 14 C 4.760512 2.549241 1.563830 0.000000 15 C 5.839237 3.921326 2.560299 1.535515 0.000000 16 C 5.443151 2.968093 2.521217 1.506488 2.487517 17 C 7.220978 4.775009 4.810218 3.917145 4.683930 18 C 6.668668 4.355364 4.256186 3.668878 4.359666 19 C 10.330702 8.891796 8.888718 8.909292 9.277172 20 C 7.372909 5.318828 5.261130 4.931381 5.495132 21 C 8.341435 6.338698 6.491809 6.137519 6.787123 22 C 9.212345 7.410248 7.553828 7.333987 7.902588 23 C 9.215924 7.603600 7.587502 7.528048 7.942606 24 C 8.348981 6.779936 6.569570 6.589174 6.879342 25 C 7.384765 5.594787 5.322054 5.229812 5.568235 26 C 3.218311 2.512429 1.526212 2.538102 3.003463 27 C 3.606162 3.567810 2.533170 3.629271 3.682319 28 C 4.237635 4.702578 3.806448 4.778951 4.684899 29 C 4.539499 5.064454 4.351045 5.133804 5.125998 30 C 4.231989 4.383468 3.849073 4.427602 4.658627 31 C 3.575039 3.107917 2.562987 3.125076 3.624874 32 H 3.131945 4.461804 5.200869 6.636553 7.615902 33 H 1.080474 2.854820 3.539224 4.812891 5.838302 34 H 4.375883 2.655623 1.924540 2.487686 3.075439 35 H 4.872392 2.749940 2.166456 1.092103 2.154468 36 H 8.144906 5.733002 5.869238 4.953812 5.683838 37 H 8.579475 6.488042 6.781081 6.303474 7.067064 38 H 10.039936 8.262520 8.510184 8.263346 8.882966 39 H 8.602680 7.243179 6.914272 7.064411 7.216415 40 H 6.852476 5.129407 4.619220 4.608412 4.789598 41 H 3.913622 3.807966 2.725471 3.871193 3.833211 42 H 5.362978 6.109037 5.433900 6.185446 6.093839 43 H 4.886588 5.066550 4.698362 5.102181 5.371624 44 H 2.733445 1.090358 2.190377 2.807753 4.226703 45 H 3.308984 1.090308 2.180509 2.762015 4.198791 46 H 6.023889 4.220676 2.781932 2.169555 1.092038 47 H 6.795275 4.715324 3.510897 2.171488 1.092343 48 H 5.800412 4.242337 2.824882 2.173982 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734858 6.613631 5.702152 0.000000 20 C 3.596579 2.537505 1.474674 4.227560 0.000000 21 C 4.716929 3.034765 2.503547 3.719565 1.400260 22 C 5.972916 4.411626 3.775462 2.453537 2.420886 23 C 6.316427 5.202696 4.266741 1.435419 2.792141 24 C 5.538509 4.939362 3.764809 2.453758 2.421029 25 C 4.155901 3.756639 2.486859 3.720064 1.399874 26 C 3.866651 6.243156 5.748545 10.258716 6.749556 27 C 4.882190 7.240871 6.554896 10.498125 7.363979 28 C 6.137854 8.534741 7.908928 11.833942 8.745487 29 C 6.585753 8.991461 8.551334 12.879559 9.539231 30 C 5.874222 8.214239 7.955384 12.693993 9.079943 31 C 4.527834 6.848425 6.598284 11.451301 7.747378 32 H 6.812771 8.022524 7.120303 8.897896 7.200510 33 H 5.697690 7.608958 7.193591 11.235606 8.050138 34 H 2.452554 4.194869 3.175121 7.071924 3.772075 35 H 2.120054 4.267346 4.329132 9.789993 5.699094 36 H 3.489688 1.079781 2.208801 6.611416 2.940093 37 H 4.822889 2.753567 2.729240 4.584721 2.161155 38 H 6.859490 5.077098 4.648593 2.675415 3.403666 39 H 6.179944 5.875687 4.633379 2.675761 3.403990 40 H 3.778730 4.023041 2.686536 4.593548 2.150959 41 H 4.904093 7.143411 6.283394 9.740154 6.905408 42 H 7.650934 10.059263 9.629169 13.898198 10.611123 43 H 6.517846 8.773376 8.654966 13.585807 9.854603 44 H 3.356184 5.095611 4.951205 9.787919 6.059487 45 H 2.579670 3.931145 3.509259 8.029977 4.423548 46 H 2.771815 4.805695 4.202360 8.590556 5.102863 47 H 2.697405 4.500987 4.416730 9.468624 5.611761 48 H 3.440356 5.716438 5.412483 10.249702 6.538497 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407629 1.399697 0.000000 24 C 2.789283 2.426755 1.399153 0.000000 25 C 2.414424 2.789182 2.407551 1.386120 0.000000 26 C 8.005872 9.042416 8.998012 7.904719 6.702567 27 C 8.678835 9.581065 9.337523 8.131723 7.056591 28 C 10.062030 10.964356 10.698014 9.472057 8.421348 29 C 10.818328 11.820343 11.680861 10.510357 9.378144 30 C 10.293861 11.396430 11.419544 10.343141 9.121288 31 C 8.937389 10.064402 10.147713 9.121956 7.867691 32 H 7.958937 8.392689 8.116882 7.367893 6.879471 33 H 9.047190 10.005675 10.068206 9.183620 8.136079 34 H 5.091521 5.978235 5.818211 4.709160 3.526689 35 H 6.793386 8.061470 8.385690 7.534687 6.162450 36 H 2.942655 4.262012 5.272423 5.281559 4.281343 37 H 1.084392 2.133392 3.385680 3.873441 3.402009 38 H 2.146828 1.083859 2.157618 3.408541 3.873016 39 H 3.873255 3.408649 2.157059 1.083980 2.147628 40 H 3.395721 3.872734 3.390727 2.142422 1.083568 41 H 8.238945 9.026245 8.650769 7.392227 6.418939 42 H 11.896325 12.887192 12.719698 11.529543 10.419261 43 H 11.021534 12.176276 12.282735 11.252659 9.998064 44 H 6.996805 8.149153 8.469493 7.717628 6.493467 45 H 5.341861 6.429261 6.724744 6.024406 4.851708 46 H 6.461595 7.448775 7.319166 6.159536 4.928037 47 H 6.817067 7.974690 8.117613 7.145176 5.828780 48 H 7.844119 8.946275 8.938108 7.824740 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405786 1.385301 0.000000 29 C 2.825233 2.428912 1.384943 0.000000 30 C 2.443027 2.785962 2.380709 1.390395 0.000000 31 C 1.394884 2.378958 2.720481 2.394078 1.384316 32 H 5.559250 5.492066 6.269230 7.036546 7.090141 33 H 3.050267 3.544639 3.919424 3.900466 3.445979 34 H 3.196742 3.609157 4.993485 5.876979 5.634900 35 H 2.758517 4.040234 4.998766 5.055842 4.099587 36 H 7.296813 8.316069 9.604910 10.031271 9.209575 37 H 8.304608 9.118289 10.487118 11.129049 10.480252 38 H 10.013739 10.597206 11.981382 12.807245 12.337613 39 H 8.131736 8.174295 9.461560 10.592651 10.567064 40 H 5.898161 6.137389 7.480401 8.486079 8.320238 41 H 2.146056 1.081635 2.145976 3.402896 3.867491 42 H 3.908213 3.404901 2.147721 1.083161 2.162208 43 H 3.410135 3.868854 3.377238 2.162188 1.083384 44 H 2.752879 3.993166 4.928766 4.988076 4.059366 45 H 3.461362 4.469089 5.690027 6.121700 5.431087 46 H 3.332406 3.678449 4.770589 5.475965 5.248097 47 H 4.010103 4.742989 5.666636 5.989748 5.425229 48 H 2.668693 3.205916 3.956601 4.270714 3.875274 31 32 33 34 35 31 C 0.000000 32 H 6.399158 0.000000 33 H 2.983718 4.162761 0.000000 34 H 4.434730 5.026529 4.940831 0.000000 35 H 2.823932 7.125588 4.717452 3.490593 0.000000 36 H 7.846101 8.836721 8.537707 5.235124 5.212411 37 H 9.101603 8.416697 9.218688 5.622002 6.806304 38 H 10.990938 9.139224 10.837328 6.998954 8.928217 39 H 9.422365 7.415715 9.463956 4.995842 8.072162 40 H 7.124666 6.526377 7.564030 2.752187 5.623894 41 H 3.367029 5.154270 4.127927 3.169632 4.522719 42 H 3.386795 7.794866 4.662459 6.930404 6.063115 43 H 2.135615 7.882660 3.961420 6.556468 4.572289 44 H 2.821938 5.161062 2.695791 3.633832 2.562383 45 H 4.113956 4.605659 3.796523 2.540040 3.070380 46 H 4.258821 7.390298 6.180697 2.647561 3.061412 47 H 4.432441 8.586729 6.758079 3.888597 2.512378 48 H 3.076472 7.833239 5.640833 3.742581 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726901 2.457337 0.000000 39 H 6.291907 4.957380 4.303549 0.000000 40 H 4.747530 4.298141 4.956575 2.472067 0.000000 41 H 8.219148 8.789901 10.064697 7.332314 5.455038 42 H 11.095192 12.212118 13.878604 11.571064 9.507490 43 H 9.719673 11.124238 13.085699 11.528968 9.238523 44 H 5.985689 7.000199 8.945323 8.242333 6.075990 45 H 4.836654 5.447605 7.241249 6.598930 4.561466 46 H 5.816543 6.899061 8.475692 6.380796 4.040727 47 H 5.392942 7.007430 8.908475 7.556199 5.158000 48 H 6.714247 8.125824 9.936754 8.085764 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950467 2.518437 0.000000 44 H 4.475987 5.985034 4.539157 0.000000 45 H 4.538447 7.176871 6.087695 1.771920 0.000000 46 H 3.518129 6.435811 6.082491 4.762103 4.411538 47 H 4.911929 6.909167 6.005597 4.906613 4.853132 48 H 3.564009 5.171923 4.573404 4.423997 4.756338 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774661 1.771142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318981 0.0729715 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4658761880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234198900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000032 -0.000006 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3671 3670. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000738 0.000004580 0.000000860 2 9 -0.000002529 0.000003736 0.000003056 3 9 -0.000008657 0.000001622 0.000002751 4 8 -0.000009333 -0.000001863 0.000003930 5 7 -0.000004773 -0.000007762 0.000004834 6 7 0.000002807 -0.000001900 -0.000000319 7 7 -0.000005103 -0.000004981 0.000000632 8 7 -0.000002060 0.000002178 -0.000001715 9 7 -0.000004936 -0.000000917 -0.000005837 10 6 0.000001214 -0.000000336 -0.000003245 11 6 0.000011186 0.000006446 -0.000000886 12 6 0.000007753 0.000002173 -0.000000730 13 6 0.000003874 -0.000002576 0.000002997 14 6 0.000002048 0.000001234 0.000003356 15 6 -0.000002212 0.000000720 0.000000476 16 6 0.000000594 -0.000000637 0.000000031 17 6 0.000000240 0.000000316 0.000001057 18 6 0.000001123 -0.000000028 0.000001071 19 6 0.000007940 -0.000006369 0.000004995 20 6 0.000000252 -0.000000186 0.000000669 21 6 0.000003037 -0.000001875 -0.000001268 22 6 -0.000002772 0.000000720 -0.000004981 23 6 0.000000482 -0.000001998 -0.000001230 24 6 -0.000005513 0.000000928 -0.000002378 25 6 -0.000000201 -0.000002111 0.000000100 26 6 -0.000000191 0.000000568 -0.000001905 27 6 -0.000000827 -0.000001109 0.000000541 28 6 0.000006373 -0.000001863 -0.000005453 29 6 -0.000001431 0.000001244 0.000000594 30 6 0.000000458 0.000000934 0.000001291 31 6 0.000002301 0.000001800 -0.000001424 32 1 0.000001840 -0.000002376 -0.000001251 33 1 0.000001915 -0.000000215 -0.000001106 34 1 0.000003157 0.000002352 -0.000003243 35 1 -0.000001467 0.000002010 0.000000963 36 1 0.000001006 0.000000994 0.000000821 37 1 0.000000295 0.000001166 0.000000472 38 1 0.000001702 -0.000001532 0.000000683 39 1 0.000000087 -0.000002715 -0.000001066 40 1 -0.000001203 -0.000000126 -0.000001161 41 1 -0.000001563 0.000000351 0.000000077 42 1 -0.000000270 0.000000304 0.000000542 43 1 -0.000000851 0.000001948 0.000001552 44 1 -0.000001042 0.000001585 -0.000001446 45 1 0.000001442 -0.000000348 0.000002004 46 1 -0.000002073 0.000002046 -0.000000003 47 1 -0.000002133 0.000001018 0.000000670 48 1 -0.000001250 0.000000851 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011186 RMS 0.000002906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008228 RMS 0.000001438 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 9.11D-10 DEPred=-2.56D-10 R=-3.56D+00 Trust test=-3.56D+00 RLast= 3.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00263 0.00456 0.00579 Eigenvalues --- 0.00882 0.00976 0.01254 0.01495 0.01684 Eigenvalues --- 0.01755 0.01870 0.01945 0.02005 0.02140 Eigenvalues --- 0.02148 0.02166 0.02172 0.02189 0.02206 Eigenvalues --- 0.02225 0.02240 0.02253 0.02254 0.02263 Eigenvalues --- 0.02282 0.02360 0.02413 0.02456 0.02557 Eigenvalues --- 0.02902 0.03219 0.04101 0.04334 0.04481 Eigenvalues --- 0.04918 0.05090 0.05199 0.05399 0.05449 Eigenvalues --- 0.05650 0.05980 0.06475 0.06795 0.07187 Eigenvalues --- 0.08014 0.08409 0.08987 0.09117 0.12187 Eigenvalues --- 0.13424 0.13985 0.15097 0.15418 0.15523 Eigenvalues --- 0.15898 0.15922 0.15954 0.15995 0.16003 Eigenvalues --- 0.16012 0.16022 0.16118 0.16915 0.17958 Eigenvalues --- 0.18151 0.18935 0.19643 0.21166 0.21988 Eigenvalues --- 0.22325 0.22611 0.23094 0.23638 0.23823 Eigenvalues --- 0.24211 0.24440 0.24621 0.24870 0.24960 Eigenvalues --- 0.25301 0.25527 0.25918 0.27043 0.27865 Eigenvalues --- 0.28664 0.29562 0.30072 0.30747 0.31877 Eigenvalues --- 0.33228 0.33891 0.34314 0.34490 0.34590 Eigenvalues --- 0.34695 0.34803 0.35001 0.35291 0.35434 Eigenvalues --- 0.35477 0.35506 0.35573 0.35581 0.35699 Eigenvalues --- 0.35768 0.35848 0.36126 0.36897 0.37196 Eigenvalues --- 0.38882 0.39907 0.40922 0.42046 0.42649 Eigenvalues --- 0.43228 0.44730 0.45275 0.45862 0.46030 Eigenvalues --- 0.46549 0.47209 0.47487 0.47983 0.48194 Eigenvalues --- 0.48687 0.49932 0.50176 0.50875 0.52620 Eigenvalues --- 0.53070 0.53261 0.53853 0.56447 0.59724 Eigenvalues --- 0.64713 0.67374 1.27300 Eigenvalue 1 is 5.71D-07 Eigenvector: D15 D16 D14 D18 D19 1 0.39086 0.38863 0.34911 0.33922 0.33699 D17 D30 D31 D32 D36 1 0.29747 0.17238 0.16694 0.15589 0.12267 Eigenvalue 2 is 1.47D-05 Eigenvector: D5 D7 D6 D76 D75 1 0.33456 0.33342 0.32559 0.27162 0.26899 D74 D73 D67 D68 D63 1 0.23847 0.23584 -0.20008 -0.19309 -0.19205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-8.92893316D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00566 0.04292 0.00356 0.71752 0.24166 Iteration 1 RMS(Cart)= 0.00006642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00001 3.27533 R2 3.24653 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54158 -0.00001 -0.00002 0.00000 -0.00002 2.54155 R5 2.65417 0.00000 -0.00002 0.00000 -0.00002 2.65415 R6 1.84117 0.00000 -0.00001 0.00000 -0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54006 0.00001 0.00002 0.00000 0.00002 2.54007 R9 2.73577 -0.00001 -0.00002 0.00000 -0.00002 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49739 -0.00001 -0.00002 0.00000 -0.00002 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19184 -0.00001 -0.00001 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00001 0.00000 0.00001 2.06048 R20 2.06038 0.00000 0.00001 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00001 0.00000 0.00001 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 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0.00000 -0.00002 3.13870 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10877 0.00000 -0.00001 0.00000 -0.00001 3.10877 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13914 0.00000 0.00001 0.00000 0.00001 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00222 0.00000 0.00002 0.00000 0.00002 0.00225 D112 -3.13737 0.00000 0.00002 0.00000 0.00002 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.374179D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927805 6.677440 2 9 0 -2.006636 10.812457 2.835602 3 9 0 2.412503 9.468898 0.000283 4 8 0 1.072983 8.393383 4.471672 5 7 0 1.117143 11.170040 5.084233 6 7 0 2.152190 10.906913 5.913891 7 7 0 2.698850 12.551817 4.461766 8 7 0 -0.511445 7.358177 6.486301 9 7 0 3.789869 4.281609 11.978344 10 6 0 3.071501 11.760064 5.502118 11 6 0 1.463204 12.146020 4.227237 12 6 0 -0.104856 10.396217 5.145466 13 6 0 -0.064433 9.169048 4.193654 14 6 0 -1.365226 8.319591 4.372326 15 6 0 -1.373935 7.104419 3.433662 16 6 0 -1.499466 7.859413 5.800510 17 6 0 -2.209292 7.235650 8.040654 18 6 0 -0.890995 7.007035 7.765394 19 6 0 2.997847 4.743961 11.268256 20 6 0 0.109626 6.428805 8.681401 21 6 0 -0.108399 6.398293 10.064244 22 6 0 0.832834 5.843396 10.916337 23 6 0 2.017469 5.315901 10.389514 24 6 0 2.251186 5.348604 9.010407 25 6 0 1.300484 5.902332 8.167273 26 6 0 0.062700 9.652305 2.751560 27 6 0 1.188244 9.325203 1.997436 28 6 0 1.313648 9.799312 0.701844 29 6 0 0.353461 10.599932 0.105926 30 6 0 -0.775097 10.932407 0.846880 31 6 0 -0.898901 10.457706 2.141352 32 1 0 4.042820 11.817499 5.972715 33 1 0 0.793186 12.525533 3.469296 34 1 0 0.904155 7.946051 5.320583 35 1 0 -2.219754 8.957268 4.136017 36 1 0 -2.757820 7.022040 8.945869 37 1 0 -1.011537 6.825435 10.485911 38 1 0 0.658266 5.825254 11.985893 39 1 0 3.169837 4.940031 8.605235 40 1 0 1.475243 5.923944 7.098109 41 1 0 1.961439 8.705074 2.430499 42 1 0 0.486031 10.953370 -0.909330 43 1 0 -1.558327 11.555717 0.432445 44 1 0 -0.946314 11.045119 4.901000 45 1 0 -0.210028 10.061565 6.177806 46 1 0 -0.494887 6.482316 3.614792 47 1 0 -2.270653 6.503228 3.600041 48 1 0 -1.365162 7.426851 2.390096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904456 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649056 4.244136 4.790028 0.000000 5 N 5.472019 3.865514 5.515287 2.843766 0.000000 6 N 5.994182 5.174999 6.091504 3.092332 1.352365 7 N 7.660739 5.273650 5.430582 4.464989 2.190565 8 N 2.553177 5.243591 7.421122 2.764198 4.375887 9 N 9.348824 12.642830 13.125512 8.979882 10.105578 10 C 7.269440 5.813410 5.996158 4.048510 2.083812 11 C 6.607106 3.969235 5.092671 3.780781 1.344150 12 C 4.096449 3.020843 5.802580 2.419225 1.447700 13 C 4.035579 2.883964 4.879497 1.404516 2.488618 14 C 2.848934 2.997883 5.891257 2.441347 3.846300 15 C 3.717683 3.808875 5.631693 2.954031 5.045704 16 C 1.733228 4.215254 7.178899 2.944220 4.280181 17 C 1.717993 6.318796 9.539180 4.985108 5.940119 18 C 2.539594 6.326826 8.790382 4.077716 5.343393 19 C 8.191563 11.531744 12.232533 7.950907 9.114476 20 C 3.986055 7.607123 9.481942 4.744411 6.036059 21 C 4.704284 8.679943 10.819745 6.054165 7.005143 22 C 6.078600 9.902142 11.610334 6.934970 7.903632 23 C 6.760584 10.171879 11.195515 6.736750 7.951574 24 C 6.292505 9.279598 9.908843 5.590970 7.112665 25 C 4.975483 7.966999 8.980908 4.462573 6.106349 26 C 5.265286 2.373851 3.622808 2.358885 2.976026 27 C 6.429406 3.622389 2.346930 2.646397 3.596776 28 C 7.599789 4.074761 1.344932 4.030653 4.595959 29 C 7.843680 3.614742 2.351606 4.944321 5.068705 30 C 6.924001 2.342241 3.608238 4.795953 4.646741 31 C 5.600125 1.354588 4.065380 3.685125 3.637637 32 H 8.070189 6.888215 6.621466 4.774687 3.125410 33 H 6.765048 3.342933 4.898904 4.261187 2.133151 34 H 4.126569 4.781644 5.735832 0.974299 3.239650 35 H 2.848931 2.275571 6.230880 3.357491 4.114651 36 H 2.453865 7.229585 10.618045 6.047650 6.865383 37 H 4.432329 8.684112 11.342855 6.555514 7.251552 38 H 6.777281 10.756473 12.649440 7.951779 8.741294 39 H 7.114965 9.724706 9.753430 5.780033 7.444731 40 H 4.914964 7.361385 7.989010 3.627411 5.630759 41 H 6.571629 4.511185 2.587051 2.247865 3.719032 42 H 8.877850 4.500863 2.596603 5.987757 6.030593 43 H 7.363407 2.555110 4.506558 5.765371 5.380151 44 H 4.130614 2.333299 6.146800 3.360593 2.075339 45 H 3.542180 3.868070 6.737263 2.709214 2.045972 46 H 4.208254 4.652165 5.516998 2.616225 5.170362 47 H 3.467200 4.384464 6.609493 3.938569 5.954756 48 H 4.613227 3.474520 4.914460 3.348386 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473939 6.432623 0.000000 9 N 9.129854 11.228785 7.624244 0.000000 10 C 1.320060 1.359439 5.760445 9.918913 0.000000 11 C 2.203382 1.321551 5.650314 11.284591 2.088278 12 C 2.438349 3.602060 3.345569 9.962205 3.475130 13 C 3.300425 4.376157 2.955555 9.967151 4.273117 14 C 4.630645 5.868258 2.474298 10.036524 5.726939 15 C 5.748396 6.878861 3.182278 10.375197 6.761320 16 C 4.757594 6.437139 1.302970 8.885008 6.016466 17 C 6.084719 8.072170 2.305148 7.760263 7.402787 18 C 5.281863 7.385496 1.379651 6.862024 6.589011 19 C 8.207699 10.362447 6.482001 1.159868 9.081821 20 C 5.646647 7.874051 2.463316 5.387436 6.877708 21 C 6.531719 8.782612 3.726325 4.831213 7.724853 22 C 7.239086 9.494547 4.871023 3.508717 8.326605 23 C 7.163013 9.378750 5.079504 2.595293 8.156277 24 C 6.363411 8.530933 4.247543 3.509227 7.354442 25 C 5.554184 7.739630 2.868491 4.831981 6.674772 26 C 3.992536 4.275660 4.420515 11.307948 4.589237 27 C 4.332392 4.331963 5.187296 11.481499 4.664548 28 C 5.394012 4.861284 6.538352 12.795943 5.475146 29 C 6.087867 5.318276 7.208760 13.881081 6.152442 30 C 5.851860 5.268606 6.681894 13.747055 6.095292 31 C 4.872679 4.765862 5.351241 12.525779 5.362367 32 H 2.099312 2.151382 6.394579 9.639564 1.080842 33 H 3.231543 2.148777 6.124210 12.220732 3.147861 34 H 3.267462 5.017129 1.925726 8.129038 4.390563 35 H 5.106451 6.100784 3.316511 10.930665 6.141602 36 H 6.956531 8.969999 3.347934 7.718684 8.263733 37 H 6.897173 9.102129 4.065807 5.634882 8.115415 38 H 8.057560 10.296753 5.827829 3.491394 9.115098 39 H 6.624395 8.679254 4.887653 3.492252 7.493454 40 H 5.166295 7.237141 2.525522 5.645481 6.257437 41 H 4.125349 4.412172 4.937491 10.680428 4.472141 42 H 7.023859 6.024971 8.283462 14.883544 6.960034 43 H 6.650950 5.945688 7.440731 14.656863 6.868672 44 H 3.262786 3.968663 4.036809 10.874984 4.124964 45 H 2.522763 4.196155 2.737576 9.113358 3.756312 46 H 5.645346 6.910584 3.002161 9.651489 6.643474 47 H 6.656417 7.875530 3.486582 10.576459 7.732453 48 H 6.074514 6.860998 4.184787 11.331433 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346217 1.553552 0.000000 14 C 4.760528 2.549245 1.563829 0.000000 15 C 5.839252 3.921322 2.560288 1.535517 0.000000 16 C 5.443125 2.968062 2.521201 1.506484 2.487518 17 C 7.220880 4.774928 4.810183 3.917143 4.683954 18 C 6.668581 4.355294 4.256152 3.668870 4.359658 19 C 10.330612 8.891755 8.888697 8.909286 9.277128 20 C 7.372808 5.318758 5.261093 4.931367 5.495105 21 C 8.341280 6.338595 6.491752 6.137502 6.787107 22 C 9.212193 7.410154 7.553775 7.333968 7.902559 23 C 9.215823 7.603545 7.587472 7.528036 7.942562 24 C 8.348922 6.779903 6.569550 6.589157 6.879278 25 C 7.384714 5.594756 5.322037 5.229797 5.568178 26 C 3.218330 2.512422 1.526216 2.538106 3.003482 27 C 3.606193 3.567811 2.533172 3.629265 3.682307 28 C 4.237665 4.702577 3.806452 4.778952 4.684910 29 C 4.539507 5.064437 4.351044 5.133811 5.126045 30 C 4.231981 4.383443 3.849075 4.427621 4.658706 31 C 3.575033 3.107892 2.562991 3.125098 3.624949 32 H 3.131939 4.461794 5.200853 6.636532 7.615848 33 H 1.080476 2.854823 3.539237 4.812915 5.838336 34 H 4.375807 2.655576 1.924540 2.487733 3.075469 35 H 4.872437 2.749973 2.166468 1.092105 2.154476 36 H 8.144796 5.732918 5.869202 4.953812 5.683868 37 H 8.579276 6.487905 6.781005 6.303453 7.067064 38 H 10.039759 8.262415 8.510126 8.263331 8.882948 39 H 8.602659 7.243174 6.914270 7.064399 7.216343 40 H 6.852465 5.129400 4.619216 4.608392 4.789520 41 H 3.913645 3.807964 2.725463 3.871174 3.833164 42 H 5.362985 6.109020 5.433900 6.185454 6.093889 43 H 4.886569 5.066516 4.698362 5.102202 5.371719 44 H 2.733444 1.090361 2.190364 2.807754 4.226708 45 H 3.308984 1.090311 2.180514 2.762012 4.198776 46 H 6.023848 4.220628 2.781888 2.169545 1.092036 47 H 6.795305 4.715334 3.510894 2.171497 1.092344 48 H 5.800456 4.242354 2.824883 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537505 1.474673 4.227569 0.000000 21 C 4.716923 3.034770 2.503545 3.719573 1.400258 22 C 5.972908 4.411627 3.775458 2.453546 2.420883 23 C 6.316426 5.202699 4.266743 1.435425 2.792144 24 C 5.538500 4.939354 3.764804 2.453768 2.421024 25 C 4.155894 3.756633 2.486856 3.720075 1.399873 26 C 3.866642 6.243131 5.748523 10.258705 6.749531 27 C 4.882182 7.240854 6.554882 10.498121 7.363961 28 C 6.137852 8.534729 7.908919 11.833941 8.745474 29 C 6.585748 8.991441 8.551317 12.879549 9.539210 30 C 5.874220 8.214214 7.955364 12.693976 9.079917 31 C 4.527830 6.848396 6.598260 11.451284 7.747349 32 H 6.812711 8.022382 7.120167 8.897733 7.200348 33 H 5.697675 7.608880 7.193521 11.235531 8.050055 34 H 2.452597 4.194879 3.175124 7.071898 3.772057 35 H 2.120057 4.267349 4.329132 9.790002 5.699092 36 H 3.489689 1.079781 2.208797 6.611416 2.940088 37 H 4.822880 2.753575 2.729235 4.584730 2.161152 38 H 6.859488 5.077107 4.648594 2.675413 3.403667 39 H 6.179940 5.875682 4.633378 2.675762 3.403989 40 H 3.778716 4.023029 2.686528 4.593562 2.150955 41 H 4.904079 7.143392 6.283376 9.740149 6.905389 42 H 7.650930 10.059246 9.629153 13.898186 10.611102 43 H 6.517842 8.773345 8.654940 13.585784 9.854571 44 H 3.356162 5.095546 4.951155 9.787897 6.059438 45 H 2.579628 3.931037 3.509174 8.029947 4.423473 46 H 2.771811 4.805720 4.202347 8.590493 5.102825 47 H 2.697412 4.501029 4.416723 9.468560 5.611728 48 H 3.440359 5.716460 5.412477 10.249657 6.538472 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005824 9.042371 8.997991 7.904712 6.702563 27 C 8.678795 9.581028 9.337510 8.131724 7.056595 28 C 10.061992 10.964320 10.698004 9.472064 8.421358 29 C 10.818281 11.820297 11.680843 10.510356 9.378146 30 C 10.293808 11.396378 11.419519 10.343133 9.121285 31 C 8.937335 10.064349 10.147687 9.121945 7.867684 32 H 7.958708 8.392456 8.116707 7.367776 6.879367 33 H 9.047059 10.005546 10.068122 9.183571 8.136039 34 H 5.091478 5.978186 5.818180 4.709142 3.526685 35 H 6.793383 8.061466 8.385692 7.534682 6.162446 36 H 2.942661 4.262011 5.272419 5.281542 4.281330 37 H 1.084394 2.133393 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395716 3.872731 3.390733 2.142426 1.083569 41 H 8.238904 9.026207 8.650755 7.392228 6.418941 42 H 11.896277 12.887145 12.719679 11.529543 10.419263 43 H 11.021473 12.176217 12.282705 11.252647 9.998057 44 H 6.996726 8.149083 8.469458 7.717610 6.493450 45 H 5.341750 6.429167 6.724697 6.024384 4.851684 46 H 6.461568 7.448732 7.319106 6.159454 4.927963 47 H 6.817058 7.974660 8.117553 7.145085 5.828697 48 H 7.844102 8.946245 8.938064 7.824678 6.542599 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559250 5.492084 6.269253 7.036551 7.090127 33 H 3.050278 3.544652 3.919433 3.900456 3.445959 34 H 3.196752 3.609165 4.993497 5.876989 5.634912 35 H 2.758513 4.040217 4.998752 5.055830 4.099589 36 H 7.296786 8.316051 9.604897 10.031250 9.209549 37 H 8.304539 9.118229 10.487059 11.128978 10.480174 38 H 10.013686 10.597160 11.981337 12.807188 12.337551 39 H 8.131748 8.174317 9.461588 10.592672 10.567078 40 H 5.898172 6.137409 7.480427 8.486099 8.320252 41 H 2.146051 1.081635 2.145981 3.402898 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162211 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752841 3.993135 4.928729 4.988020 4.059299 45 H 3.461363 4.469103 5.690037 6.121690 5.431063 46 H 3.332402 3.678420 4.770590 5.476002 5.248158 47 H 4.010130 4.742979 5.666651 5.989808 5.425330 48 H 2.668724 3.205901 3.956614 4.270778 3.875385 31 32 33 34 35 31 C 0.000000 32 H 6.399140 0.000000 33 H 2.983707 4.162756 0.000000 34 H 4.434742 5.026391 4.940773 0.000000 35 H 2.823943 7.125603 4.717504 3.490640 0.000000 36 H 7.846071 8.836559 8.537619 5.235128 5.212418 37 H 9.101525 8.416422 9.218516 5.621946 6.806296 38 H 10.990877 9.138956 10.837175 6.998900 8.928217 39 H 9.422375 7.415647 9.463941 4.995839 8.072162 40 H 7.124675 6.526327 7.564024 2.752209 5.623881 41 H 3.367027 5.154283 4.127932 3.169629 4.522695 42 H 3.386795 7.794871 4.662447 6.930412 6.063104 43 H 2.135611 7.882637 3.961392 6.556478 4.572294 44 H 2.821872 5.161065 2.695786 3.633801 2.562415 45 H 4.113932 4.605657 3.796525 2.540007 3.070403 46 H 4.258870 7.390180 6.180677 2.647557 3.061409 47 H 4.432535 8.586675 6.758133 3.888626 2.512404 48 H 3.076581 7.833212 5.640895 3.742609 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726911 2.457346 0.000000 39 H 6.291892 4.957376 4.303539 0.000000 40 H 4.747510 4.298135 4.956574 2.472077 0.000000 41 H 8.219128 8.789841 10.064650 7.332336 5.455058 42 H 11.095174 12.212047 13.878545 11.571085 9.507510 43 H 9.719641 11.124151 13.085628 11.528978 9.238533 44 H 5.985623 7.000087 8.945243 8.242339 6.075989 45 H 4.836542 5.447452 7.241142 6.598939 4.561469 46 H 5.816575 6.899053 8.475660 6.380703 4.040629 47 H 5.392994 7.007454 8.908464 7.556089 5.157885 48 H 6.714278 8.125822 9.936734 8.085694 5.700176 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475959 5.984979 4.539081 0.000000 45 H 4.538463 7.176859 6.087658 1.771928 0.000000 46 H 3.518060 6.435853 6.082568 4.762067 4.411485 47 H 4.911879 6.909233 6.005724 4.906643 4.853124 48 H 3.563953 5.171989 4.573538 4.424018 4.756342 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2319000 0.0729720 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727592811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303028563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000057 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2266 859. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000001699 0.000001200 2 9 0.000000483 0.000001769 0.000001394 3 9 -0.000001424 -0.000000571 -0.000000842 4 8 0.000000343 0.000000327 -0.000000233 5 7 0.000001192 -0.000000778 0.000000224 6 7 0.000001906 -0.000000897 -0.000000442 7 7 0.000002235 -0.000001846 -0.000000078 8 7 -0.000000533 0.000000270 -0.000000302 9 7 -0.000000256 -0.000002993 -0.000002169 10 6 0.000002510 -0.000001400 -0.000000839 11 6 0.000001320 -0.000000618 0.000000098 12 6 0.000001468 0.000000348 -0.000000112 13 6 -0.000000396 0.000000024 0.000000389 14 6 0.000000258 0.000001672 0.000000921 15 6 -0.000002089 0.000001143 0.000000303 16 6 -0.000001419 0.000001417 0.000000818 17 6 0.000000463 0.000001403 0.000000932 18 6 -0.000000108 0.000000165 0.000000929 19 6 -0.000000049 -0.000002597 -0.000001465 20 6 -0.000000101 -0.000000253 -0.000000318 21 6 0.000000664 -0.000000438 0.000000023 22 6 0.000000180 -0.000000922 -0.000000835 23 6 0.000000149 -0.000001773 -0.000001091 24 6 -0.000000838 -0.000001433 -0.000001364 25 6 -0.000000333 -0.000001145 -0.000000648 26 6 -0.000000367 0.000000544 0.000000056 27 6 -0.000000641 -0.000000261 -0.000000234 28 6 -0.000001606 0.000000203 -0.000000145 29 6 -0.000000569 0.000000783 0.000000130 30 6 -0.000000246 0.000001269 0.000000822 31 6 -0.000000371 0.000001442 0.000000583 32 1 0.000002344 -0.000002432 -0.000000956 33 1 0.000001848 0.000000114 0.000000357 34 1 -0.000000659 -0.000000855 0.000000064 35 1 -0.000000375 0.000001823 0.000001092 36 1 0.000000378 0.000001530 0.000000997 37 1 0.000000866 0.000000137 0.000000429 38 1 0.000000802 -0.000001132 -0.000000436 39 1 -0.000000923 -0.000002261 -0.000001698 40 1 -0.000000835 -0.000000979 -0.000000854 41 1 -0.000001213 -0.000000523 -0.000000639 42 1 -0.000001028 0.000000762 0.000000319 43 1 -0.000000154 0.000001911 0.000001176 44 1 0.000001243 0.000000967 0.000000763 45 1 0.000001200 0.000000225 0.000000459 46 1 -0.000002015 0.000000909 0.000000098 47 1 -0.000001947 0.000001870 0.000000740 48 1 -0.000001891 0.000001379 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000704 RMS 0.000000170 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.43D-09 DEPred=-1.37D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00026 0.00306 0.00433 0.00642 Eigenvalues --- 0.00764 0.01007 0.01065 0.01583 0.01664 Eigenvalues --- 0.01769 0.01871 0.02001 0.02066 0.02130 Eigenvalues --- 0.02145 0.02153 0.02176 0.02188 0.02193 Eigenvalues --- 0.02208 0.02243 0.02248 0.02257 0.02270 Eigenvalues --- 0.02315 0.02379 0.02414 0.02505 0.02586 Eigenvalues --- 0.03000 0.03185 0.03731 0.04366 0.04566 Eigenvalues --- 0.04703 0.05194 0.05386 0.05518 0.05649 Eigenvalues --- 0.05910 0.06365 0.06586 0.07121 0.07528 Eigenvalues --- 0.08031 0.08442 0.08945 0.09481 0.12125 Eigenvalues --- 0.12851 0.14014 0.15160 0.15220 0.15584 Eigenvalues --- 0.15895 0.15925 0.15974 0.15992 0.16010 Eigenvalues --- 0.16014 0.16056 0.16119 0.16936 0.18161 Eigenvalues --- 0.18867 0.19535 0.20957 0.21802 0.21985 Eigenvalues --- 0.22449 0.22599 0.23153 0.23605 0.23792 Eigenvalues --- 0.24090 0.24281 0.24656 0.24810 0.24968 Eigenvalues --- 0.25258 0.25402 0.25651 0.26640 0.27509 Eigenvalues --- 0.28409 0.29402 0.30254 0.30986 0.31820 Eigenvalues --- 0.32569 0.33808 0.34284 0.34419 0.34609 Eigenvalues --- 0.34711 0.34886 0.35142 0.35258 0.35374 Eigenvalues --- 0.35502 0.35538 0.35557 0.35579 0.35685 Eigenvalues --- 0.35779 0.36003 0.36089 0.36592 0.37832 Eigenvalues --- 0.38879 0.40738 0.41409 0.42220 0.42832 Eigenvalues --- 0.43804 0.43974 0.44867 0.45885 0.46141 Eigenvalues --- 0.46617 0.46939 0.47374 0.47738 0.47919 Eigenvalues --- 0.48196 0.50015 0.50122 0.51412 0.52967 Eigenvalues --- 0.53141 0.53407 0.53713 0.56295 0.59985 Eigenvalues --- 0.64576 0.68340 1.27553 Eigenvalue 1 is 1.22D-05 Eigenvector: D14 D64 D55 D12 D9 1 0.21959 -0.21889 0.20136 0.20047 -0.19863 D36 D58 D13 D66 D15 1 0.19781 0.19646 0.19600 -0.19531 0.19464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.81285285D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.30395 -0.01324 0.06517 0.00432 1.24770 Iteration 1 RMS(Cart)= 0.00007953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00002 0.00002 3.24655 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 -0.00002 -0.00002 2.55558 R8 2.54007 0.00000 0.00000 -0.00001 -0.00001 2.54007 R9 2.73576 0.00000 0.00000 -0.00002 -0.00002 2.73574 R10 2.49455 0.00000 0.00000 0.00001 0.00001 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06047 R20 2.06039 0.00000 0.00000 -0.00001 0.00000 2.06038 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00002 0.00002 2.90173 R24 2.84684 0.00000 0.00000 0.00002 0.00002 2.84687 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06423 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71256 0.00000 0.00000 -0.00002 -0.00002 2.71254 R33 2.64610 0.00000 0.00000 0.00002 0.00002 2.64612 R34 2.64538 0.00000 0.00000 0.00001 0.00001 2.64539 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 -0.00001 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00001 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86054 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0.00000 0.00000 -0.00002 -0.00002 3.13869 D105 -0.02210 0.00000 -0.00001 0.00003 0.00002 -0.02207 D106 3.10877 0.00000 0.00000 0.00003 0.00003 3.10879 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00226 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00002 0.00002 -0.00080 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.394458D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992949 7.927781 6.677442 2 9 0 -2.006604 10.812526 2.835602 3 9 0 2.412437 9.468768 0.000231 4 8 0 1.072972 8.393406 4.471665 5 7 0 1.117164 11.170010 5.084271 6 7 0 2.152119 10.906920 5.914038 7 7 0 2.698928 12.551771 4.461918 8 7 0 -0.511464 7.358205 6.486284 9 7 0 3.789872 4.281608 11.978311 10 6 0 3.071476 11.760064 5.502339 11 6 0 1.463300 12.145968 4.227285 12 6 0 -0.104868 10.396253 5.145452 13 6 0 -0.064444 9.169069 4.193652 14 6 0 -1.365248 8.319631 4.372317 15 6 0 -1.373964 7.104452 3.433641 16 6 0 -1.499503 7.859421 5.800502 17 6 0 -2.209287 7.235630 8.040648 18 6 0 -0.890985 7.007051 7.765373 19 6 0 2.997859 4.743979 11.268223 20 6 0 0.109658 6.428838 8.681377 21 6 0 -0.108383 6.398289 10.064227 22 6 0 0.832853 5.843399 10.916315 23 6 0 2.017498 5.315927 10.389488 24 6 0 2.251230 5.348658 9.010387 25 6 0 1.300540 5.902395 8.167250 26 6 0 0.062696 9.652309 2.751545 27 6 0 1.188213 9.325158 1.997412 28 6 0 1.313604 9.799229 0.701802 29 6 0 0.353423 10.599849 0.105875 30 6 0 -0.775108 10.932385 0.846849 31 6 0 -0.898895 10.457726 2.141333 32 1 0 4.042752 11.817506 5.973026 33 1 0 0.793375 12.525467 3.469259 34 1 0 0.904115 7.946040 5.320554 35 1 0 -2.219780 8.957311 4.136027 36 1 0 -2.757801 7.021997 8.945865 37 1 0 -1.011527 6.825410 10.485896 38 1 0 0.658277 5.825234 11.985870 39 1 0 3.169893 4.940104 8.605217 40 1 0 1.475315 5.924017 7.098091 41 1 0 1.961401 8.705030 2.430489 42 1 0 0.485980 10.953253 -0.909394 43 1 0 -1.558334 11.555706 0.432419 44 1 0 -0.946290 11.045165 4.900922 45 1 0 -0.210130 10.061621 6.177786 46 1 0 -0.494859 6.482409 3.614738 47 1 0 -2.270630 6.503203 3.600072 48 1 0 -1.365258 7.426861 2.390068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904525 0.000000 3 F 8.728000 5.419681 0.000000 4 O 4.649083 4.244129 4.790020 0.000000 5 N 5.472044 3.865518 5.515380 2.843724 0.000000 6 N 5.994145 5.175003 6.091729 3.092369 1.352355 7 N 7.660763 5.273700 5.430803 4.464955 2.190563 8 N 2.553179 5.243592 7.421089 2.764195 4.375834 9 N 9.348821 12.642830 13.125484 8.979875 10.105505 10 C 7.269423 5.813451 5.996462 4.048542 2.083814 11 C 6.607157 3.969268 5.092764 3.780714 1.344146 12 C 4.096505 3.020809 5.802616 2.419234 1.447689 13 C 4.035610 2.883962 4.879502 1.404514 2.488607 14 C 2.848958 2.997892 5.891227 2.441358 3.846284 15 C 3.717691 3.808897 5.631619 2.954047 5.045696 16 C 1.733228 4.215283 7.178887 2.944245 4.280178 17 C 1.718002 6.318843 9.539158 4.985109 5.940100 18 C 2.539605 6.326839 8.790340 4.077698 5.343332 19 C 8.191560 11.531740 12.232498 7.950894 9.114393 20 C 3.986071 7.607126 9.481891 4.744384 6.035971 21 C 4.704294 8.679962 10.819722 6.054159 7.005087 22 C 6.078607 9.902154 11.610309 6.934962 7.903566 23 C 6.760596 10.171883 11.195478 6.736738 7.951492 24 C 6.292530 9.279600 9.908795 5.590955 7.112569 25 C 4.975516 7.966998 8.980843 4.462541 6.106239 26 C 5.265323 2.373851 3.622803 2.358878 2.976059 27 C 6.429421 3.622386 2.346930 2.646388 3.596835 28 C 7.599802 4.074758 1.344931 4.030646 4.596049 29 C 7.843702 3.614744 2.351604 4.944317 5.068808 30 C 6.924036 2.342240 3.608238 4.795947 4.646816 31 C 5.600176 1.354589 4.065375 3.685122 3.637682 32 H 8.070146 6.888260 6.621841 4.774740 3.125413 33 H 6.765161 3.342988 4.898869 4.261093 2.133159 34 H 4.126571 4.781634 5.735815 0.974301 3.239630 35 H 2.848950 2.275604 6.230877 3.357508 4.114656 36 H 2.453871 7.229642 10.618023 6.047648 6.865367 37 H 4.432333 8.684139 11.342841 6.555511 7.251512 38 H 6.777283 10.756490 12.649425 7.951776 8.741239 39 H 7.114995 9.724706 9.753374 5.780019 7.444627 40 H 4.915018 7.361392 7.988935 3.627379 5.630647 41 H 6.571629 4.511177 2.587061 2.247847 3.719062 42 H 8.877866 4.500864 2.596604 5.987752 6.030704 43 H 7.363441 2.555103 4.506564 5.765364 5.380220 44 H 4.130728 2.333224 6.146775 3.360581 2.075342 45 H 3.542176 3.867993 6.737323 2.709270 2.045974 46 H 4.208291 4.652133 5.516827 2.616167 5.170276 47 H 3.467185 4.384562 6.609429 3.938555 5.954752 48 H 4.613229 3.474558 4.914437 3.348466 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261236 0.000000 8 N 4.473870 6.432558 0.000000 9 N 9.129753 11.228620 7.624257 0.000000 10 C 1.320064 1.359436 5.760379 9.918750 0.000000 11 C 2.203372 1.321554 5.650260 11.284479 2.088280 12 C 2.438339 3.602048 3.345577 9.962220 3.475128 13 C 3.300455 4.376170 2.955540 9.967143 4.273162 14 C 4.630641 5.868268 2.474297 10.036535 5.726958 15 C 5.748425 6.878887 3.182283 10.375212 6.761373 16 C 4.757571 6.437141 1.302972 8.885018 6.016458 17 C 6.084628 8.072127 2.305140 7.760240 7.402700 18 C 5.281751 7.385405 1.379642 6.862018 6.588896 19 C 8.207583 10.362276 6.482011 1.159869 9.081646 20 C 5.646505 7.873910 2.463321 5.387424 6.877545 21 C 6.531591 8.782494 3.726337 4.831195 7.724698 22 C 7.238956 9.494405 4.871037 3.508701 8.326434 23 C 7.162889 9.378586 5.079523 2.595280 8.156102 24 C 6.363291 8.530759 4.247571 3.509214 7.354273 25 C 5.554045 7.739456 2.868517 4.831967 6.674598 26 C 3.992630 4.275742 4.420503 11.307938 4.589363 27 C 4.332556 4.332099 5.187271 11.481479 4.664757 28 C 5.394209 4.861490 6.538326 12.795925 5.475413 29 C 6.088051 5.318506 7.208739 13.881069 6.152702 30 C 5.851984 5.268782 6.681878 13.747047 6.095478 31 C 4.872758 4.765970 5.351237 12.525777 5.362490 32 H 2.099319 2.151385 6.394504 9.639354 1.080844 33 H 3.231536 2.148766 6.124185 12.220645 3.147856 34 H 3.267498 5.017108 1.925706 8.129045 4.390590 35 H 5.106447 6.100823 3.316503 10.930669 6.141631 36 H 6.956429 8.969954 3.347925 7.718644 8.263632 37 H 6.897047 9.102032 4.065812 5.634861 8.115267 38 H 8.057433 10.296621 5.827841 3.491379 9.114928 39 H 6.624288 8.679067 4.887686 3.492242 7.493290 40 H 5.166175 7.236972 2.525569 5.645460 6.257284 41 H 4.125507 4.412263 4.937456 10.680396 4.472333 42 H 7.024058 6.025229 8.283437 14.883530 6.960320 43 H 6.651055 5.945863 7.440714 14.656855 6.868842 44 H 3.262768 3.968652 4.036845 10.875033 4.124952 45 H 2.522759 4.196150 2.737595 9.113432 3.756312 46 H 5.645315 6.910510 3.002179 9.651518 6.643451 47 H 6.656415 7.875560 3.486533 10.576390 7.732483 48 H 6.074629 6.861114 4.184814 11.331477 6.938840 11 12 13 14 15 11 C 0.000000 12 C 2.522634 0.000000 13 C 3.346201 1.553556 0.000000 14 C 4.760522 2.549245 1.563827 0.000000 15 C 5.839248 3.921332 2.560293 1.535528 0.000000 16 C 5.443133 2.968099 2.521218 1.506496 2.487523 17 C 7.220876 4.774963 4.810188 3.917156 4.683960 18 C 6.668522 4.355302 4.256135 3.668872 4.359662 19 C 10.330494 8.891763 8.888683 8.909294 9.277141 20 C 7.372710 5.318756 5.261069 4.931374 5.495118 21 C 8.341216 6.338618 6.491748 6.137516 6.787122 22 C 9.212109 7.410173 7.553768 7.333981 7.902576 23 C 9.215711 7.603556 7.587462 7.528052 7.942584 24 C 8.348791 6.779907 6.569538 6.589180 6.879313 25 C 7.384579 5.594747 5.322013 5.229815 5.568210 26 C 3.218359 2.512432 1.526223 2.538100 3.003468 27 C 3.606241 3.567836 2.533176 3.629245 3.682260 28 C 4.237762 4.702608 3.806460 4.778926 4.684846 29 C 4.539641 5.064466 4.351054 5.133786 5.125983 30 C 4.232092 4.383451 3.849080 4.427603 4.658668 31 C 3.575098 3.107892 2.562998 3.125096 3.624941 32 H 3.131944 4.461793 5.200909 6.636555 7.615915 33 H 1.080474 2.854823 3.539210 4.812922 5.838324 34 H 4.375765 2.655607 1.924530 2.487717 3.075444 35 H 4.872468 2.749972 2.166480 1.092105 2.154491 36 H 8.144800 5.732957 5.869209 4.953827 5.683873 37 H 8.579237 6.487934 6.781005 6.303464 7.067073 38 H 10.039689 8.262440 8.510124 8.263344 8.882962 39 H 8.602512 7.243175 6.914259 7.064428 7.216386 40 H 6.852324 5.129393 4.619198 4.608428 4.789573 41 H 3.913647 3.807982 2.725459 3.871152 3.833122 42 H 5.363133 6.109051 5.433908 6.185425 6.093818 43 H 4.886685 5.066515 4.698363 5.102182 5.371683 44 H 2.733437 1.090354 2.190347 2.807754 4.226705 45 H 3.308976 1.090309 2.180518 2.761982 4.198772 46 H 6.023745 4.220587 2.781824 2.169536 1.092044 47 H 6.795323 4.715353 3.510902 2.171517 1.092341 48 H 5.800524 4.242407 2.824947 2.174017 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734870 6.613617 5.702154 0.000000 20 C 3.596583 2.537509 1.474680 4.227556 0.000000 21 C 4.716934 3.034766 2.503554 3.719555 1.400267 22 C 5.972920 4.411619 3.775465 2.453531 2.420888 23 C 6.316443 5.202693 4.266750 1.435412 2.792144 24 C 5.538528 4.939359 3.764816 2.453755 2.421026 25 C 4.155922 3.756650 2.486875 3.720061 1.399881 26 C 3.866659 6.243144 5.748510 10.258688 6.749509 27 C 4.882181 7.240844 6.554849 10.498093 7.363921 28 C 6.137847 8.534721 7.908888 11.833914 8.745435 29 C 6.585747 8.991445 8.551296 12.879530 9.539182 30 C 5.874226 8.214232 7.955353 12.693963 9.079899 31 C 4.527852 6.848427 6.598261 11.451276 7.747341 32 H 6.812693 8.022259 7.120024 8.897511 7.200148 33 H 5.697716 7.608939 7.193509 11.235442 8.050002 34 H 2.452598 4.194861 3.175094 7.071897 3.772028 35 H 2.120057 4.267360 4.329130 9.790002 5.699094 36 H 3.489685 1.079780 2.208798 6.611379 2.940087 37 H 4.822884 2.753569 2.729243 4.584710 2.161161 38 H 6.859497 5.077097 4.648601 2.675402 3.403673 39 H 6.179975 5.875691 4.633393 2.675755 3.403992 40 H 3.778766 4.023062 2.686559 4.593543 2.150966 41 H 4.904070 7.143364 6.283329 9.740109 6.905331 42 H 7.650925 10.059246 9.629129 13.898165 10.611071 43 H 6.517845 8.773366 8.654931 13.585771 9.854556 44 H 3.356226 5.095645 4.951212 9.787940 6.059483 45 H 2.579633 3.931044 3.509187 8.030010 4.423499 46 H 2.771830 4.805755 4.202373 8.590522 5.102857 47 H 2.697379 4.500991 4.416674 9.468494 5.611680 48 H 3.440377 5.716468 5.412493 10.249697 6.538501 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407628 1.399698 0.000000 24 C 2.789279 2.426751 1.399150 0.000000 25 C 2.414434 2.789187 2.407554 1.386116 0.000000 26 C 8.005824 9.042367 8.997979 7.904695 6.702535 27 C 8.678779 9.581010 9.337483 8.131690 7.056544 28 C 10.061980 10.964305 10.697978 9.472028 8.421306 29 C 10.818278 11.820291 11.680826 10.510330 9.378106 30 C 10.293813 11.396379 11.419510 10.343118 9.121260 31 C 8.937348 10.064357 10.147685 9.121939 7.867670 32 H 7.958502 8.392229 8.116485 7.367571 6.879163 33 H 9.047048 10.005510 10.068045 9.183465 8.135933 34 H 5.091474 5.978186 5.818179 4.709138 3.526657 35 H 6.793390 8.061472 8.385701 7.534700 6.162461 36 H 2.942645 4.261990 5.272400 5.281536 4.281340 37 H 1.084393 2.133389 3.385680 3.873436 3.402018 38 H 2.146828 1.083861 2.157617 3.408536 3.873023 39 H 3.873255 3.408646 2.157054 1.083983 2.147626 40 H 3.395732 3.872736 3.390727 2.142419 1.083566 41 H 8.238872 9.026172 8.650713 7.392178 6.418873 42 H 11.896273 12.887138 12.719659 11.529512 10.419220 43 H 11.021480 12.176218 12.282697 11.252633 9.998034 44 H 6.996803 8.149151 8.469508 7.717644 6.493475 45 H 5.341795 6.429220 6.724758 6.024445 4.851726 46 H 6.461606 7.448770 7.319144 6.159500 4.928006 47 H 6.817009 7.974606 8.117501 7.145047 5.828665 48 H 7.844132 8.946280 8.938110 7.824739 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405786 1.385306 0.000000 29 C 2.825231 2.428915 1.384944 0.000000 30 C 2.443026 2.785965 2.380714 1.390398 0.000000 31 C 1.394888 2.378959 2.720481 2.394074 1.384309 32 H 5.559394 5.492331 6.269570 7.036853 7.090339 33 H 3.050252 3.544602 3.919417 3.900501 3.446024 34 H 3.196740 3.609148 4.993482 5.876976 5.634899 35 H 2.758533 4.040222 4.998752 5.055831 4.099595 36 H 7.296803 8.316043 9.604891 10.031260 9.209574 37 H 8.304546 9.118220 10.487055 11.128985 10.480189 38 H 10.013689 10.597149 11.981330 12.807192 12.337559 39 H 8.131729 8.174278 9.461547 10.592640 10.567058 40 H 5.898145 6.137354 7.480370 8.486056 8.320227 41 H 2.146042 1.081635 2.145990 3.402905 3.867493 42 H 3.908210 3.404901 2.147716 1.083160 2.162214 43 H 3.410132 3.868859 3.377248 2.162200 1.083385 44 H 2.752802 3.993106 4.928700 4.987990 4.059253 45 H 3.461372 4.469146 5.690081 6.121715 5.431051 46 H 3.332302 3.678274 4.770433 5.475858 5.248050 47 H 4.010146 4.742946 5.666611 5.989790 5.425354 48 H 2.668771 3.205920 3.956599 4.270745 3.875371 31 32 33 34 35 31 C 0.000000 32 H 6.399278 0.000000 33 H 2.983742 4.162753 0.000000 34 H 4.434734 5.026431 4.940719 0.000000 35 H 2.823966 7.125629 4.717565 3.490630 0.000000 36 H 7.846109 8.836413 8.537695 5.235109 5.212432 37 H 9.101546 8.416219 9.218542 5.621943 6.806299 38 H 10.990890 9.138724 10.837160 6.998906 8.928222 39 H 9.422366 7.415454 9.463806 4.995838 8.072185 40 H 7.124665 6.526156 7.563901 2.752178 5.623915 41 H 3.367024 5.154523 4.127840 3.169605 4.522696 42 H 3.386792 7.795208 4.662504 6.930399 6.063101 43 H 2.135604 7.882831 3.961485 6.556463 4.572294 44 H 2.821820 5.161052 2.695810 3.633822 2.562416 45 H 4.113910 4.605656 3.796535 2.540093 3.070338 46 H 4.258793 7.390177 6.180555 2.647481 3.061410 47 H 4.432587 8.586705 6.758172 3.888552 2.512464 48 H 3.076606 7.833386 5.640934 3.742640 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726886 2.457340 0.000000 39 H 6.291889 4.957379 4.303543 0.000000 40 H 4.747536 4.298153 4.956580 2.472065 0.000000 41 H 8.219099 8.789815 10.064624 7.332283 5.454981 42 H 11.095180 12.212053 13.878548 11.571048 9.507461 43 H 9.719671 11.124167 13.085637 11.528960 9.238513 44 H 5.985734 7.000179 8.945322 8.242361 6.076008 45 H 4.836548 5.447486 7.241197 6.599008 4.561519 46 H 5.816613 6.899088 8.475698 6.380752 4.040685 47 H 5.392957 7.007405 8.908408 7.556059 5.157877 48 H 6.714281 8.125841 9.936766 8.085767 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287912 0.000000 43 H 4.950471 2.518458 0.000000 44 H 4.475929 5.984949 4.539027 0.000000 45 H 4.538515 7.176886 6.087626 1.771912 0.000000 46 H 3.517912 6.435702 6.082473 4.762017 4.411468 47 H 4.911827 6.909206 6.005762 4.906679 4.853102 48 H 3.563988 5.171941 4.573514 4.424031 4.756374 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774655 1.771144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318963 0.0729723 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4694625449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4270063401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000065 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3652 3586. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004414 -0.000000986 0.000004265 2 9 0.000000472 0.000001489 0.000000468 3 9 -0.000000543 -0.000000939 -0.000001403 4 8 -0.000002800 -0.000001777 0.000004604 5 7 -0.000001240 0.000006864 -0.000000713 6 7 0.000008940 -0.000002049 0.000005632 7 7 0.000000878 0.000000127 0.000000863 8 7 0.000001639 0.000001609 -0.000005553 9 7 -0.000001057 -0.000002183 -0.000002813 10 6 -0.000000250 -0.000006769 -0.000002508 11 6 0.000007470 0.000002470 -0.000003598 12 6 -0.000000844 -0.000010358 -0.000002604 13 6 -0.000000437 0.000004271 -0.000004484 14 6 -0.000005059 -0.000007577 0.000002830 15 6 0.000006131 0.000001700 0.000003749 16 6 0.000004553 0.000005215 -0.000004327 17 6 -0.000001009 0.000003083 -0.000001238 18 6 -0.000001251 -0.000002604 0.000007640 19 6 0.000007482 -0.000007295 0.000004562 20 6 0.000000399 -0.000002671 0.000001964 21 6 0.000002134 0.000002236 -0.000008992 22 6 0.000000341 -0.000002096 -0.000000418 23 6 -0.000004932 0.000001105 -0.000002610 24 6 0.000002125 -0.000001233 -0.000003715 25 6 -0.000009057 0.000000916 0.000002868 26 6 -0.000005687 0.000002512 0.000002803 27 6 0.000001001 0.000000748 -0.000001968 28 6 -0.000002247 -0.000000358 0.000000495 29 6 -0.000001428 0.000001580 0.000003248 30 6 0.000000217 0.000001862 -0.000003118 31 6 0.000000113 -0.000000972 0.000005493 32 1 0.000000971 -0.000002274 -0.000001114 33 1 -0.000000709 -0.000000827 0.000000424 34 1 0.000001246 -0.000000185 -0.000000056 35 1 0.000001021 0.000002851 -0.000000450 36 1 -0.000000083 0.000001622 0.000001384 37 1 -0.000000124 0.000000184 0.000000162 38 1 0.000001240 -0.000001272 -0.000001068 39 1 -0.000002098 -0.000002051 -0.000000686 40 1 -0.000001357 0.000000083 -0.000002612 41 1 -0.000000864 -0.000001072 -0.000001941 42 1 -0.000000826 0.000000811 -0.000000314 43 1 0.000000814 0.000001526 0.000000763 44 1 -0.000000542 0.000005626 0.000000046 45 1 0.000003264 -0.000000479 0.000002073 46 1 -0.000006330 0.000001888 -0.000001185 47 1 -0.000003914 0.000001895 0.000001751 48 1 -0.000002175 0.000003755 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010358 RMS 0.000003284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009298 RMS 0.000001748 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 2.13D-09 DEPred=-1.39D-10 R=-1.53D+01 Trust test=-1.53D+01 RLast= 4.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00040 0.00235 0.00309 0.00518 Eigenvalues --- 0.00761 0.00983 0.01081 0.01520 0.01699 Eigenvalues --- 0.01812 0.01938 0.01951 0.02054 0.02104 Eigenvalues --- 0.02147 0.02151 0.02171 0.02182 0.02207 Eigenvalues --- 0.02222 0.02241 0.02243 0.02255 0.02271 Eigenvalues --- 0.02306 0.02366 0.02442 0.02491 0.02563 Eigenvalues --- 0.02865 0.03013 0.03632 0.04427 0.04516 Eigenvalues --- 0.04774 0.04936 0.05217 0.05389 0.05579 Eigenvalues --- 0.05699 0.06008 0.06593 0.07230 0.07435 Eigenvalues --- 0.08053 0.08408 0.09163 0.09247 0.11751 Eigenvalues --- 0.13620 0.15104 0.15169 0.15521 0.15723 Eigenvalues --- 0.15884 0.15934 0.15978 0.15994 0.16001 Eigenvalues --- 0.16014 0.16047 0.16106 0.17093 0.18240 Eigenvalues --- 0.18804 0.19263 0.20110 0.21940 0.22077 Eigenvalues --- 0.22311 0.22569 0.23147 0.23664 0.23732 Eigenvalues --- 0.24156 0.24446 0.24693 0.24776 0.24985 Eigenvalues --- 0.25297 0.25583 0.25761 0.26636 0.27528 Eigenvalues --- 0.28887 0.29643 0.29954 0.31212 0.32025 Eigenvalues --- 0.32732 0.34013 0.34385 0.34588 0.34671 Eigenvalues --- 0.34747 0.34906 0.35038 0.35299 0.35453 Eigenvalues --- 0.35501 0.35537 0.35562 0.35600 0.35667 Eigenvalues --- 0.35820 0.36058 0.36289 0.36701 0.37791 Eigenvalues --- 0.39062 0.39944 0.41256 0.42414 0.42815 Eigenvalues --- 0.43271 0.44713 0.45547 0.45645 0.45931 Eigenvalues --- 0.46644 0.46969 0.47346 0.47830 0.47981 Eigenvalues --- 0.48450 0.49782 0.50059 0.51348 0.52104 Eigenvalues --- 0.53250 0.53298 0.54866 0.56534 0.59966 Eigenvalues --- 0.64145 0.67968 1.27368 Eigenvalue 1 is 1.37D-05 Eigenvector: D19 D18 D17 D76 D75 1 -0.35244 -0.34468 -0.31830 0.30597 0.28349 D74 D73 D12 D13 D9 1 0.27868 0.25621 0.25026 0.24422 -0.21904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.39164020D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02535 0.39658 -0.04478 0.61350 0.00934 Iteration 1 RMS(Cart)= 0.00020592 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00003 0.00003 3.27535 R2 3.24655 0.00000 -0.00002 0.00001 -0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 -0.00001 2.55980 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54156 R5 2.65415 0.00000 0.00000 0.00002 0.00002 2.65417 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55558 0.00001 0.00002 0.00002 0.00004 2.55562 R8 2.54007 0.00000 0.00001 0.00000 0.00001 2.54008 R9 2.73574 0.00001 0.00001 -0.00002 0.00000 2.73574 R10 2.49456 0.00000 -0.00001 -0.00001 -0.00002 2.49454 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49738 0.00000 -0.00001 -0.00001 -0.00002 2.49736 R13 2.46226 0.00000 0.00000 -0.00002 -0.00002 2.46224 R14 2.60715 0.00001 0.00002 0.00002 0.00004 2.60719 R15 2.19183 0.00000 0.00000 0.00001 0.00001 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 -0.00001 0.00000 2.04180 R18 2.93580 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06047 0.00000 0.00001 0.00000 0.00001 2.06048 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.95521 0.00000 0.00000 -0.00002 -0.00002 2.95519 R22 2.88414 0.00000 -0.00001 0.00003 0.00002 2.88416 R23 2.90173 -0.00001 -0.00002 0.00000 -0.00002 2.90171 R24 2.84687 -0.00001 -0.00002 0.00001 -0.00001 2.84686 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06366 0.00000 -0.00001 0.00001 -0.00001 2.06366 R27 2.06423 0.00000 0.00001 -0.00001 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 -0.00001 -0.00002 0.00000 -0.00002 2.78672 R32 2.71254 0.00001 0.00003 -0.00004 -0.00001 2.71252 R33 2.64612 -0.00001 -0.00002 0.00000 -0.00002 2.64610 R34 2.64539 -0.00001 -0.00001 0.00001 -0.00001 2.64538 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 -0.00002 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64401 0.00000 0.00001 -0.00001 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 -0.00001 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00001 0.00002 1.56335 A2 1.86053 0.00000 0.00001 -0.00003 -0.00002 1.86051 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11309 0.00000 -0.00001 -0.00002 -0.00003 2.11306 A5 2.25543 0.00000 0.00001 0.00001 0.00001 2.25545 A6 1.78841 0.00000 -0.00001 -0.00002 -0.00003 1.78838 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95765 0.00000 -0.00001 0.00002 0.00002 1.95766 A9 2.00889 0.00000 0.00001 0.00001 0.00002 2.00892 A10 2.12278 0.00000 -0.00001 -0.00002 -0.00003 2.12275 A11 2.15149 0.00000 0.00000 0.00001 0.00000 2.15149 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14439 0.00000 -0.00002 0.00003 0.00000 2.14440 A14 2.20983 0.00000 0.00002 -0.00002 0.00000 2.20983 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90058 0.00000 -0.00002 0.00004 0.00002 1.90060 A17 1.86037 0.00000 -0.00001 -0.00001 -0.00003 1.86035 A18 1.93135 0.00000 0.00002 0.00000 0.00002 1.93137 A19 1.91788 0.00000 -0.00001 0.00002 0.00001 1.91789 A20 1.89705 0.00000 0.00001 -0.00004 -0.00003 1.89702 A21 1.91351 0.00000 -0.00001 -0.00002 -0.00003 1.91348 A22 1.92947 0.00000 -0.00001 0.00001 0.00000 1.92946 A23 1.86966 0.00000 0.00002 0.00004 0.00006 1.86971 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 -0.00001 -0.00001 1.90810 A26 1.92754 0.00000 0.00000 -0.00002 -0.00001 1.92753 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94414 A28 1.92663 0.00000 -0.00001 0.00001 0.00000 1.92663 A29 1.88491 0.00000 -0.00002 -0.00001 -0.00003 1.88489 A30 1.91481 0.00000 0.00002 0.00000 0.00002 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 0.00000 1.90221 A32 1.88994 0.00000 0.00001 0.00000 0.00002 1.88996 A33 1.92286 0.00000 0.00003 -0.00001 0.00002 1.92287 A34 1.92528 0.00000 -0.00002 0.00001 -0.00001 1.92528 A35 1.92881 0.00000 -0.00003 -0.00002 -0.00004 1.92877 A36 1.89865 0.00000 0.00000 0.00002 0.00002 1.89866 A37 1.89669 0.00000 0.00001 -0.00001 0.00000 1.89669 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98479 0.00000 0.00000 -0.00002 -0.00002 1.98476 A40 2.14647 0.00000 -0.00001 0.00001 0.00000 2.14647 A41 2.15184 0.00000 0.00001 0.00001 0.00002 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00003 0.00002 2.10973 A44 2.24732 0.00000 0.00000 -0.00002 -0.00002 2.24730 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20843 0.00000 0.00001 0.00001 0.00002 2.20844 A48 2.11335 0.00000 0.00000 0.00001 0.00001 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 -0.00001 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00001 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09184 0.00000 0.00001 0.00001 0.00001 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 -0.00001 0.00000 -0.00001 2.09850 A60 2.08786 0.00000 0.00000 0.00001 0.00001 2.08786 A61 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09957 A63 2.10633 0.00000 0.00001 0.00000 0.00000 2.10633 A64 2.08529 0.00000 -0.00001 -0.00001 -0.00001 2.08528 A65 2.09154 0.00000 0.00000 0.00001 0.00001 2.09156 A66 2.09927 0.00000 0.00000 0.00003 0.00003 2.09929 A67 2.13975 0.00000 0.00000 -0.00003 -0.00003 2.13971 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00001 -0.00001 0.00000 2.08885 A71 2.10129 0.00000 -0.00001 0.00001 0.00001 2.10130 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 -0.00001 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00001 0.00000 2.13828 A75 2.06198 0.00000 0.00001 0.00000 0.00000 2.06198 A76 2.10260 0.00000 -0.00001 -0.00001 -0.00002 2.10258 A77 2.11860 0.00000 0.00000 0.00002 0.00002 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 -0.00001 0.00003 0.00002 2.11828 A80 2.08328 0.00000 0.00001 -0.00002 -0.00002 2.08326 A81 2.08375 0.00000 0.00000 -0.00001 -0.00001 2.08374 A82 2.05171 0.00000 0.00000 0.00001 0.00001 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14187 0.00000 -0.00001 0.00000 -0.00001 3.14186 D1 0.00026 0.00000 0.00001 -0.00001 0.00000 0.00025 D2 3.12761 0.00000 -0.00001 0.00000 -0.00001 3.12760 D3 0.00807 0.00000 -0.00001 0.00001 0.00000 0.00807 D4 -3.11312 0.00000 -0.00001 0.00002 0.00002 -3.11310 D5 1.26514 0.00000 -0.00004 -0.00009 -0.00013 1.26501 D6 -0.84826 0.00000 -0.00003 -0.00008 -0.00011 -0.84837 D7 -2.94932 0.00000 -0.00004 -0.00009 -0.00013 -2.94945 D8 0.00505 0.00000 0.00000 0.00009 0.00009 0.00515 D9 3.08678 0.00000 -0.00009 -0.00001 -0.00010 3.08668 D10 -0.00604 0.00000 -0.00002 -0.00012 -0.00014 -0.00617 D11 -3.14007 0.00000 0.00001 0.00001 0.00002 -3.14005 D12 -3.08143 0.00000 0.00009 -0.00001 0.00008 -3.08135 D13 0.06773 0.00000 0.00011 0.00012 0.00023 0.06796 D14 -1.58229 0.00000 0.00010 -0.00002 0.00008 -1.58221 D15 2.55930 0.00000 0.00007 -0.00004 0.00004 2.55934 D16 0.51562 0.00000 0.00008 0.00000 0.00008 0.51570 D17 1.48648 0.00000 -0.00002 -0.00014 -0.00015 1.48633 D18 -0.65511 0.00000 -0.00004 -0.00016 -0.00020 -0.65531 D19 -2.69879 0.00000 -0.00003 -0.00012 -0.00015 -2.69895 D20 -0.00263 0.00000 0.00001 -0.00003 -0.00002 -0.00265 D21 3.13201 0.00000 -0.00002 -0.00002 -0.00005 3.13197 D22 -0.00082 0.00000 -0.00002 -0.00004 -0.00006 -0.00088 D23 -3.13533 0.00000 0.00001 -0.00004 -0.00003 -3.13536 D24 0.00407 0.00000 0.00002 0.00009 0.00011 0.00418 D25 3.13775 0.00000 0.00000 -0.00004 -0.00005 3.13770 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13584 0.00000 0.00002 0.00000 0.00002 -3.13582 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01516 D29 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-1.06459 D48 -0.02869 0.00000 -0.00003 0.00001 -0.00001 -0.02870 D49 -3.13845 0.00000 0.00000 0.00003 0.00003 -3.13842 D50 2.04354 0.00000 -0.00003 0.00001 -0.00003 2.04352 D51 -1.06622 0.00000 -0.00001 0.00003 0.00002 -1.06621 D52 -2.13097 0.00000 -0.00003 -0.00001 -0.00004 -2.13100 D53 1.04245 0.00000 0.00000 0.00001 0.00001 1.04246 D54 1.00703 0.00000 0.00008 0.00001 0.00009 1.00712 D55 3.10347 0.00000 0.00009 0.00003 0.00011 3.10358 D56 -1.08922 0.00000 0.00006 0.00004 0.00010 -1.08912 D57 -1.13155 0.00000 0.00007 0.00000 0.00008 -1.13148 D58 0.96488 0.00000 0.00008 0.00002 0.00010 0.96498 D59 3.05538 0.00000 0.00006 0.00003 0.00009 3.05547 D60 3.08503 0.00000 0.00005 0.00000 0.00005 3.08507 D61 -1.10172 0.00000 0.00006 0.00001 0.00007 -1.10165 D62 0.98877 0.00000 0.00004 0.00003 0.00006 0.98883 D63 2.36973 0.00000 -0.00002 0.00002 0.00000 2.36974 D64 -0.78745 0.00000 -0.00004 0.00003 -0.00001 -0.78746 D65 -1.76450 0.00000 -0.00001 0.00001 0.00001 -1.76449 D66 1.36150 0.00000 -0.00003 0.00002 -0.00001 1.36149 D67 0.30969 0.00000 0.00000 0.00002 0.00002 0.30971 D68 -2.84750 0.00000 -0.00002 0.00003 0.00001 -2.84749 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13762 0.00000 -0.00001 0.00001 0.00000 3.13762 D71 3.10447 0.00000 0.00001 -0.00002 -0.00001 3.10445 D72 -0.02643 0.00000 -0.00001 -0.00001 -0.00002 -0.02645 D73 2.83193 0.00000 -0.00004 0.00028 0.00024 2.83218 D74 -0.30745 0.00000 -0.00001 0.00027 0.00026 -0.30720 D75 -0.32085 0.00000 -0.00002 0.00027 0.00025 -0.32060 D76 2.82295 0.00000 0.00001 0.00026 0.00026 2.82321 D77 3.13261 0.00000 0.00002 -0.00003 -0.00002 3.13260 D78 -0.02751 0.00000 0.00003 0.00002 0.00005 -0.02746 D79 -0.01117 0.00000 -0.00001 -0.00002 -0.00003 -0.01120 D80 3.11189 0.00000 0.00001 0.00003 0.00004 3.11193 D81 -3.13624 0.00000 -0.00004 0.00000 -0.00004 -3.13627 D82 -0.00121 0.00000 -0.00001 0.00001 0.00000 -0.00121 D83 0.00752 0.00000 -0.00001 -0.00001 -0.00002 0.00750 D84 -3.14064 0.00000 0.00002 -0.00001 0.00001 -3.14063 D85 0.00726 0.00000 0.00002 0.00003 0.00005 0.00731 D86 3.13921 0.00000 0.00001 0.00003 0.00004 3.13925 D87 -3.11605 0.00000 0.00001 -0.00002 -0.00002 -3.11607 D88 0.01589 0.00000 -0.00001 -0.00002 -0.00003 0.01587 D89 3.13796 0.00000 -0.00002 0.00003 0.00001 3.13797 D90 0.00039 0.00000 -0.00001 -0.00001 -0.00002 0.00037 D91 0.00599 0.00000 0.00000 0.00002 0.00002 0.00601 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D94 0.00322 0.00000 0.00001 -0.00003 -0.00003 0.00319 D95 -0.00398 0.00000 -0.00001 -0.00003 -0.00003 -0.00401 D96 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00003 0.00000 0.00002 0.00004 0.00005 0.00002 D98 -3.13503 0.00000 -0.00001 0.00003 0.00002 -3.13502 D99 3.13838 0.00000 0.00001 0.00001 0.00002 3.13840 D100 0.00338 0.00000 -0.00002 0.00000 -0.00002 0.00336 D101 -3.10971 0.00000 0.00003 0.00003 0.00006 -3.10965 D102 0.02721 0.00000 0.00004 0.00001 0.00005 0.02726 D103 0.00176 0.00000 0.00001 0.00001 0.00002 0.00178 D104 3.13869 0.00000 0.00001 -0.00001 0.00001 3.13869 D105 -0.02207 0.00000 -0.00003 0.00001 -0.00002 -0.02209 D106 3.10879 0.00000 -0.00003 -0.00005 -0.00008 3.10871 D107 -3.13279 0.00000 0.00000 0.00003 0.00002 -3.13277 D108 -0.00193 0.00000 -0.00001 -0.00004 -0.00004 -0.00197 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00046 0.00000 0.00000 0.00001 0.00002 -0.00044 D111 0.00226 0.00000 -0.00001 0.00002 0.00001 0.00226 D112 -3.13735 0.00000 0.00000 0.00003 0.00003 -3.13732 D113 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00065 0.00000 0.00001 -0.00002 -0.00002 0.00063 D115 -0.00080 0.00000 -0.00002 -0.00001 -0.00003 -0.00083 D116 3.14025 0.00000 0.00000 -0.00004 -0.00004 3.14021 D117 0.00068 0.00000 0.00002 -0.00001 0.00001 0.00068 D118 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D119 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14035 D120 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00010 D121 3.13176 0.00000 -0.00001 -0.00003 -0.00003 3.13172 D122 0.00071 0.00000 -0.00001 0.00003 0.00003 0.00074 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00002 -0.00875 D124 -3.13979 0.00000 0.00000 0.00005 0.00005 -3.13974 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001064 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-2.261499D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992934 7.927799 6.677430 2 9 0 -2.006593 10.812474 2.835772 3 9 0 2.412328 9.468967 0.000091 4 8 0 1.073025 8.393318 4.471660 5 7 0 1.117224 11.169959 5.084186 6 7 0 2.152276 10.906797 5.913846 7 7 0 2.698981 12.551639 4.461656 8 7 0 -0.511466 7.358200 6.486323 9 7 0 3.789789 4.281631 11.978418 10 6 0 3.071601 11.759909 5.502040 11 6 0 1.463347 12.145843 4.227098 12 6 0 -0.104775 10.396157 5.145439 13 6 0 -0.064391 9.168995 4.193629 14 6 0 -1.365192 8.319574 4.372309 15 6 0 -1.373907 7.104393 3.433654 16 6 0 -1.499465 7.859408 5.800502 17 6 0 -2.209322 7.235665 8.040667 18 6 0 -0.891019 7.007062 7.765429 19 6 0 2.997782 4.744017 11.268328 20 6 0 0.109602 6.428861 8.681448 21 6 0 -0.108572 6.398066 10.064260 22 6 0 0.832652 5.843163 10.916366 23 6 0 2.017442 5.315984 10.389594 24 6 0 2.251320 5.348998 9.010524 25 6 0 1.300618 5.902686 8.167369 26 6 0 0.062694 9.652273 2.751520 27 6 0 1.188184 9.325184 1.997312 28 6 0 1.313518 9.799363 0.701740 29 6 0 0.353322 10.600050 0.105923 30 6 0 -0.775186 10.932510 0.846963 31 6 0 -0.898931 10.457719 2.141410 32 1 0 4.042915 11.817322 5.972648 33 1 0 0.793358 12.525383 3.469151 34 1 0 0.904186 7.946054 5.320612 35 1 0 -2.219698 8.957268 4.135981 36 1 0 -2.757847 7.022039 8.945882 37 1 0 -1.011845 6.824948 10.485900 38 1 0 0.657948 5.824777 11.985892 39 1 0 3.170097 4.940668 8.605397 40 1 0 1.475496 5.924512 7.098228 41 1 0 1.961392 8.705030 2.430312 42 1 0 0.485873 10.953558 -0.909311 43 1 0 -1.558427 11.555884 0.432643 44 1 0 -0.946257 11.045045 4.901024 45 1 0 -0.209926 10.061517 6.177785 46 1 0 -0.494855 6.482295 3.614807 47 1 0 -2.270630 6.503214 3.600012 48 1 0 -1.365095 7.426830 2.390092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904340 0.000000 3 F 8.728053 5.419682 0.000000 4 O 4.649102 4.244112 4.790165 0.000000 5 N 5.472058 3.865410 5.515313 2.843743 0.000000 6 N 5.994219 5.174904 6.091591 3.092290 1.352377 7 N 7.660773 5.273578 5.430525 4.464915 2.190556 8 N 2.553164 5.243466 7.421260 2.764226 4.375858 9 N 9.348815 12.642703 13.125782 8.979877 10.105548 10 C 7.269469 5.813319 5.996207 4.048446 2.083802 11 C 6.607152 3.969149 5.092525 3.780688 1.344154 12 C 4.096492 3.020727 5.802593 2.419205 1.447689 13 C 4.035616 2.883912 4.879537 1.404525 2.488607 14 C 2.848967 2.997815 5.891269 2.441355 3.846278 15 C 3.717705 3.808887 5.631708 2.954025 5.045673 16 C 1.733243 4.215139 7.178967 2.944246 4.280177 17 C 1.717997 6.318671 9.539295 4.985155 5.940148 18 C 2.539595 6.326705 8.790538 4.077756 5.343391 19 C 8.191551 11.531607 12.232787 7.950899 9.114431 20 C 3.986055 7.606988 9.482127 4.744427 6.036026 21 C 4.704279 8.679892 10.820022 6.054286 7.005333 22 C 6.078601 9.902088 11.610636 6.935078 7.903800 23 C 6.760592 10.171750 11.195757 6.736754 7.951527 24 C 6.292515 9.279384 9.908984 5.590845 7.112376 25 C 4.975499 7.966780 8.981018 4.462433 6.106047 26 C 5.265305 2.373839 3.622809 2.358944 2.976027 27 C 6.429458 3.622381 2.346933 2.646513 3.596807 28 C 7.599812 4.074754 1.344937 4.030769 4.595965 29 C 7.843663 3.614747 2.351607 4.944420 5.068672 30 C 6.923946 2.342249 3.608240 4.796020 4.646682 31 C 5.600073 1.354587 4.065380 3.685163 3.637595 32 H 8.070209 6.888125 6.621557 4.774621 3.125398 33 H 6.765119 3.342896 4.898685 4.261126 2.133167 34 H 4.126600 4.781572 5.736000 0.974306 3.239575 35 H 2.848975 2.275466 6.230818 3.357491 4.114626 36 H 2.453883 7.229469 10.618161 6.047698 6.865429 37 H 4.432317 8.684143 11.343191 6.555726 7.251936 38 H 6.777272 10.756468 12.649799 7.951942 8.741594 39 H 7.114982 9.724444 9.753512 5.779818 7.444279 40 H 4.914986 7.361089 7.989015 3.627098 5.630225 41 H 6.571715 4.511166 2.587067 2.247991 3.719078 42 H 8.877834 4.500882 2.596585 5.987856 6.030542 43 H 7.363299 2.555101 4.506575 5.765416 5.380046 44 H 4.130584 2.333167 6.146809 3.360582 2.075357 45 H 3.542248 3.867945 6.737301 2.709190 2.045955 46 H 4.208270 4.652171 5.517073 2.616191 5.170306 47 H 3.467228 4.384461 6.609480 3.938565 5.954733 48 H 4.613252 3.474584 4.914402 3.348351 5.237467 6 7 8 9 10 6 N 0.000000 7 N 2.261250 0.000000 8 N 4.473901 6.432578 0.000000 9 N 9.129803 11.228740 7.624249 0.000000 10 C 1.320054 1.359441 5.760401 9.918866 0.000000 11 C 2.203402 1.321545 5.650266 11.284553 2.088278 12 C 2.438336 3.602042 3.345527 9.962162 3.475104 13 C 3.300411 4.376111 2.955553 9.967144 4.273081 14 C 4.630620 5.868208 2.474296 10.036519 5.726895 15 C 5.748356 6.878786 3.182297 10.375198 6.761257 16 C 4.757587 6.437118 1.302959 8.885007 6.016446 17 C 6.084744 8.072195 2.305150 7.760253 7.402807 18 C 5.281850 7.385483 1.379664 6.862012 6.588994 19 C 8.207632 10.362386 6.482002 1.159871 9.081755 20 C 5.646595 7.874004 2.463325 5.387428 6.877655 21 C 6.531923 8.782824 3.726368 4.831202 7.725070 22 C 7.239267 9.494741 4.871064 3.508703 8.326806 23 C 7.162938 9.378680 5.079522 2.595277 8.156200 24 C 6.363045 8.530571 4.247525 3.509210 7.354053 25 C 5.553810 7.739270 2.868464 4.831965 6.674385 26 C 3.992554 4.275617 4.420541 11.307992 4.589228 27 C 4.332461 4.331918 5.187393 11.481649 4.664576 28 C 5.394069 4.861225 6.538443 12.796123 5.475169 29 C 6.087881 5.318198 7.208810 13.881205 6.152429 30 C 5.851837 5.268531 6.681887 13.747090 6.095252 31 C 4.872660 4.765818 5.351207 12.525769 5.362337 32 H 2.099293 2.151389 6.394530 9.639501 1.080842 33 H 3.231566 2.148757 6.124188 12.220707 3.147853 34 H 3.267361 5.017022 1.925753 8.129027 4.390454 35 H 5.106430 6.100736 3.316501 10.930660 6.141560 36 H 6.956572 8.970047 3.347935 7.718656 8.263772 37 H 6.897595 9.102567 4.065877 5.634870 8.115862 38 H 8.057896 10.297117 5.827880 3.491387 9.115473 39 H 6.623829 8.678677 4.887622 3.492222 7.492835 40 H 5.165651 7.236521 2.525451 5.645465 6.256774 41 H 4.125436 4.412120 4.937631 10.680628 4.472176 42 H 7.023856 6.024865 8.283518 14.883683 6.960001 43 H 6.650881 5.945587 7.440680 14.656844 6.868593 44 H 3.262795 3.968707 4.036712 10.874898 4.124977 45 H 2.522729 4.196135 2.737525 9.113295 3.756273 46 H 5.645272 6.910476 3.002181 9.651481 6.643377 47 H 6.656385 7.875463 3.486610 10.576473 7.732398 48 H 6.074447 6.860886 4.184794 11.331421 6.938592 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346151 1.553545 0.000000 14 C 4.760468 2.549231 1.563818 0.000000 15 C 5.839159 3.921303 2.560269 1.535518 0.000000 16 C 5.443103 2.968057 2.521208 1.506491 2.487525 17 C 7.220918 4.774953 4.810217 3.917176 4.683986 18 C 6.668576 4.355284 4.256175 3.668896 4.359695 19 C 10.330559 8.891700 8.888684 8.909278 9.277132 20 C 7.372770 5.318718 5.261095 4.931378 5.495133 21 C 8.341483 6.338734 6.491864 6.137556 6.787114 22 C 9.212375 7.410271 7.553875 7.334017 7.902568 23 C 9.215767 7.603495 7.587470 7.528047 7.942592 24 C 8.348603 6.779667 6.569427 6.589122 6.879329 25 C 7.384390 5.594504 5.321900 5.229758 5.568235 26 C 3.218237 2.512421 1.526233 2.538091 3.003468 27 C 3.606075 3.567833 2.533209 3.629269 3.682295 28 C 4.237519 4.702572 3.806480 4.778948 4.684919 29 C 4.539351 5.064399 4.351062 5.133800 5.126083 30 C 4.231845 4.383380 3.849077 4.427596 4.658746 31 C 3.574943 3.107839 2.562982 3.125056 3.624954 32 H 3.131939 4.461761 5.200818 6.636486 7.615783 33 H 1.080472 2.854853 3.539201 4.812886 5.838273 34 H 4.375689 2.655502 1.924530 2.487745 3.075502 35 H 4.872385 2.749965 2.166449 1.092101 2.154478 36 H 8.144862 5.732961 5.869244 4.953852 5.683901 37 H 8.579691 6.488207 6.781216 6.303551 7.067061 38 H 10.040092 8.262631 8.510284 8.263399 8.882941 39 H 8.602154 7.242822 6.914070 7.064340 7.216413 40 H 6.851897 5.128962 4.618940 4.608303 4.789605 41 H 3.913525 3.808001 2.725499 3.871187 3.833139 42 H 5.362806 6.108973 5.433917 6.185453 6.093947 43 H 4.886415 5.066411 4.698341 5.102158 5.371767 44 H 2.733519 1.090361 2.190356 2.807711 4.226677 45 H 3.308994 1.090311 2.180516 2.762018 4.198772 46 H 6.023722 4.220582 2.781850 2.169537 1.092041 47 H 6.795225 4.715324 3.510877 2.171503 1.092339 48 H 5.800323 4.242316 2.824839 2.173977 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226576 1.365993 0.000000 19 C 7.734858 6.613625 5.702145 0.000000 20 C 3.596583 2.537507 1.474669 4.227557 0.000000 21 C 4.716963 3.034740 2.503542 3.719556 1.400257 22 C 5.972945 4.411610 3.775460 2.453527 2.420888 23 C 6.316440 5.202707 4.266747 1.435405 2.792152 24 C 5.538483 4.939379 3.764802 2.453750 2.421023 25 C 4.155873 3.756669 2.486860 3.720058 1.399877 26 C 3.866651 6.243167 5.748565 10.258740 6.749565 27 C 4.882233 7.240944 6.554995 10.498261 7.364081 28 C 6.137888 8.534800 7.909023 11.834107 8.745595 29 C 6.585754 8.991462 8.551373 12.879658 9.539278 30 C 5.874188 8.214182 7.955359 12.693998 9.079915 31 C 4.527782 6.848357 6.598235 11.451263 7.747318 32 H 6.812686 8.022390 7.120139 8.897650 7.200281 33 H 5.697680 7.608940 7.193540 11.235494 8.050040 34 H 2.452618 4.194911 3.175154 7.071882 3.772062 35 H 2.120062 4.267388 4.329156 9.789993 5.699101 36 H 3.489718 1.079782 2.208787 6.611385 2.940077 37 H 4.822949 2.753507 2.729235 4.584711 2.161151 38 H 6.859535 5.077070 4.648592 2.675400 3.403668 39 H 6.179911 5.875720 4.633379 2.675736 3.403988 40 H 3.778664 4.023083 2.686534 4.593546 2.150957 41 H 4.904160 7.143527 6.283536 9.740342 6.905561 42 H 7.650942 10.059270 9.629215 13.898309 10.611179 43 H 6.517769 8.773254 8.654882 13.585752 9.854515 44 H 3.356096 5.095495 4.951079 9.787797 6.059340 45 H 2.579638 3.931075 3.509159 8.029872 4.423417 46 H 2.771812 4.805747 4.202380 8.590491 5.102850 47 H 2.697427 4.501074 4.416774 9.468581 5.611775 48 H 3.440359 5.716491 5.412505 10.249647 6.538489 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407629 1.399691 0.000000 24 C 2.789264 2.426737 1.399151 0.000000 25 C 2.414418 2.789179 2.407559 1.386115 0.000000 26 C 8.005958 9.042503 8.998034 7.904644 6.702483 27 C 8.679012 9.581252 9.337653 8.131756 7.056609 28 C 10.062204 10.964549 10.698165 9.472123 8.421394 29 C 10.818432 11.820465 11.680947 10.510369 9.378139 30 C 10.293888 11.396467 11.419542 10.343069 9.121208 31 C 8.937394 10.064410 10.147671 9.121834 7.867561 32 H 7.958924 8.392658 8.116609 7.367341 6.878946 33 H 9.047263 10.005729 10.068086 9.183299 8.135765 34 H 5.091576 5.978271 5.818177 4.709026 3.526547 35 H 6.793442 8.061520 8.385701 7.534639 6.162401 36 H 2.942579 4.261952 5.272410 5.281572 4.281375 37 H 1.084394 2.133394 3.385679 3.873423 3.402005 38 H 2.146831 1.083857 2.157605 3.408521 3.873011 39 H 3.873237 3.408625 2.157043 1.083980 2.147627 40 H 3.395714 3.872731 3.390738 2.142428 1.083569 41 H 8.239175 9.026486 8.650951 7.392307 6.419001 42 H 11.896434 12.887320 12.719796 11.529571 10.419272 43 H 11.021489 12.176242 12.282673 11.252540 9.997938 44 H 6.996795 8.149137 8.469360 7.717347 6.493174 45 H 5.341894 6.429279 6.724626 6.024117 4.851398 46 H 6.461560 7.448727 7.319130 6.159514 4.928032 47 H 6.817041 7.974650 8.117604 7.145200 5.828824 48 H 7.844110 8.946252 8.938079 7.824702 6.542627 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405784 1.385302 0.000000 29 C 2.825230 2.428915 1.384945 0.000000 30 C 2.443028 2.785968 2.380713 1.390395 0.000000 31 C 1.394883 2.378959 2.720480 2.394076 1.384316 32 H 5.559250 5.492134 6.269310 7.036569 7.090108 33 H 3.050184 3.544499 3.919224 3.900236 3.445786 34 H 3.196800 3.609291 4.993625 5.877084 5.634957 35 H 2.758456 4.040164 4.998675 5.055742 4.099492 36 H 7.296829 8.316145 9.604969 10.031271 9.209518 37 H 8.304760 9.118521 10.487337 11.129195 10.480323 38 H 10.013875 10.597440 11.981620 12.807408 12.337689 39 H 8.131609 8.174274 9.461587 10.592634 10.566965 40 H 5.897972 6.137300 7.480359 8.486003 8.320091 41 H 2.146043 1.081633 2.145989 3.402906 3.867495 42 H 3.908210 3.404893 2.147707 1.083161 2.162223 43 H 3.410126 3.868860 3.377254 2.162209 1.083385 44 H 2.752847 3.993157 4.928722 4.987977 4.059229 45 H 3.461371 4.469144 5.690051 6.121663 5.431004 46 H 3.332399 3.678441 4.770651 5.476090 5.248233 47 H 4.010101 4.742948 5.666630 5.989812 5.425339 48 H 2.668671 3.205815 3.956565 4.270796 3.875439 31 32 33 34 35 31 C 0.000000 32 H 6.399121 0.000000 33 H 2.983618 4.162748 0.000000 34 H 4.434751 5.026279 4.940693 0.000000 35 H 2.823844 7.125558 4.717480 3.490638 0.000000 36 H 7.846038 8.836584 8.537707 5.235157 5.212472 37 H 9.101664 8.416878 9.218920 5.622121 6.806406 38 H 10.990990 9.139349 10.837498 6.999029 8.928295 39 H 9.422207 7.414955 9.463500 4.995650 8.072091 40 H 7.124459 6.525624 7.563531 2.751898 5.623786 41 H 3.367021 5.154342 4.127782 3.169789 4.522659 42 H 3.386803 7.794870 4.662200 6.930513 6.063024 43 H 2.135599 7.882578 3.961212 6.556491 4.572177 44 H 2.821819 5.161069 2.695909 3.633722 2.562373 45 H 4.113882 4.605604 3.796566 2.539916 3.070425 46 H 4.258893 7.390080 6.180584 2.647580 3.061404 47 H 4.432515 8.586617 6.758082 3.888664 2.512417 48 H 3.076595 7.833115 5.640791 3.742617 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336455 0.000000 38 H 4.726813 2.457342 0.000000 39 H 6.291944 4.957362 4.303520 0.000000 40 H 4.747587 4.298135 4.956571 2.472081 0.000000 41 H 8.219266 8.790184 10.064986 7.332331 5.454980 42 H 11.095197 12.212264 13.878771 11.571067 9.507435 43 H 9.719547 11.124229 13.085698 11.528831 9.238347 44 H 5.985592 7.000311 8.945392 8.241977 6.075561 45 H 4.836599 5.447780 7.241360 6.598557 4.560994 46 H 5.816599 6.899030 8.475634 6.380791 4.040746 47 H 5.393040 7.007389 8.908414 7.556252 5.158087 48 H 6.714313 8.125832 9.936733 8.085728 5.700215 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950472 2.518491 0.000000 44 H 4.475993 5.984928 4.538958 0.000000 45 H 4.538527 7.176823 6.087548 1.771900 0.000000 46 H 3.518057 6.435966 6.082652 4.762017 4.411447 47 H 4.911843 6.909259 6.005742 4.906611 4.853136 48 H 3.563836 5.172035 4.573627 4.423989 4.756322 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774652 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319069 0.0729719 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770336136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345768735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000199 -0.000044 0.000071 Rot= 1.000000 0.000002 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3138 762. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000381 0.000001597 -0.000000880 2 9 -0.000002603 0.000003300 -0.000002757 3 9 -0.000004536 0.000000211 0.000001262 4 8 -0.000005935 0.000000662 -0.000003839 5 7 0.000007111 -0.000009290 -0.000007023 6 7 -0.000010485 0.000009885 -0.000006310 7 7 0.000013261 -0.000006924 -0.000003332 8 7 0.000010710 -0.000005460 0.000010625 9 7 -0.000005891 0.000000169 -0.000006982 10 6 0.000010170 0.000000563 0.000001230 11 6 -0.000004204 0.000006160 0.000018142 12 6 -0.000006934 -0.000000209 0.000004741 13 6 0.000004486 0.000003101 -0.000002845 14 6 -0.000002723 -0.000004874 0.000004290 15 6 0.000004713 0.000002656 0.000002011 16 6 -0.000009933 0.000004681 0.000003718 17 6 0.000001907 0.000001007 -0.000002021 18 6 0.000000609 0.000003733 -0.000011165 19 6 0.000015414 -0.000009881 0.000011826 20 6 0.000003319 -0.000002067 -0.000000669 21 6 0.000001213 -0.000003586 0.000002465 22 6 -0.000006568 0.000004240 -0.000002284 23 6 -0.000005958 0.000000700 -0.000008986 24 6 0.000000608 -0.000004395 -0.000004785 25 6 -0.000003018 0.000002242 0.000000336 26 6 0.000000340 -0.000003128 0.000008934 27 6 -0.000002712 -0.000001078 0.000005008 28 6 0.000002680 -0.000000672 -0.000002930 29 6 0.000000135 0.000000612 0.000001491 30 6 -0.000002712 0.000000406 0.000003568 31 6 0.000003661 0.000003688 0.000000908 32 1 0.000003536 -0.000000590 -0.000002184 33 1 -0.000001342 -0.000002012 -0.000001792 34 1 0.000001546 0.000000286 -0.000006596 35 1 -0.000002590 0.000001486 0.000001770 36 1 -0.000001551 0.000003644 -0.000001210 37 1 0.000001703 0.000000958 0.000001029 38 1 0.000000303 -0.000000904 0.000001484 39 1 -0.000000144 -0.000002783 -0.000002884 40 1 -0.000000155 -0.000001537 0.000000005 41 1 0.000000515 -0.000002172 -0.000000688 42 1 -0.000002934 0.000000893 0.000000352 43 1 0.000001273 0.000001499 -0.000001236 44 1 0.000004363 0.000003883 -0.000001462 45 1 0.000002633 -0.000002329 -0.000000182 46 1 -0.000005399 0.000000970 -0.000000299 47 1 -0.000004297 -0.000000102 0.000001175 48 1 -0.000003204 0.000000765 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018142 RMS 0.000004769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015191 RMS 0.000003253 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 4.51D-09 DEPred=-2.26D-09 R=-2.00D+00 Trust test=-2.00D+00 RLast= 8.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00023 0.00302 0.00480 0.00744 Eigenvalues --- 0.00911 0.00978 0.01313 0.01543 0.01677 Eigenvalues --- 0.01815 0.01910 0.01984 0.02024 0.02145 Eigenvalues --- 0.02151 0.02171 0.02181 0.02205 0.02209 Eigenvalues --- 0.02219 0.02240 0.02243 0.02255 0.02272 Eigenvalues --- 0.02318 0.02361 0.02443 0.02489 0.02562 Eigenvalues --- 0.02842 0.03197 0.04086 0.04388 0.04698 Eigenvalues --- 0.04950 0.04974 0.05237 0.05387 0.05590 Eigenvalues --- 0.05777 0.05964 0.06603 0.06863 0.07411 Eigenvalues --- 0.08128 0.08416 0.09066 0.09219 0.12695 Eigenvalues --- 0.13467 0.14102 0.15384 0.15511 0.15783 Eigenvalues --- 0.15884 0.15932 0.15975 0.15990 0.16002 Eigenvalues --- 0.16006 0.16041 0.16134 0.16949 0.17951 Eigenvalues --- 0.18546 0.19300 0.19913 0.21742 0.22013 Eigenvalues --- 0.22529 0.22555 0.22993 0.23691 0.23737 Eigenvalues --- 0.24127 0.24437 0.24515 0.24850 0.25013 Eigenvalues --- 0.25319 0.25494 0.25602 0.26470 0.27764 Eigenvalues --- 0.28846 0.29670 0.30172 0.31291 0.32326 Eigenvalues --- 0.33165 0.33990 0.34364 0.34553 0.34669 Eigenvalues --- 0.34715 0.35003 0.35283 0.35373 0.35481 Eigenvalues --- 0.35515 0.35542 0.35572 0.35618 0.35632 Eigenvalues --- 0.35986 0.36075 0.36544 0.36887 0.37392 Eigenvalues --- 0.38957 0.40087 0.41128 0.42315 0.42744 Eigenvalues --- 0.43101 0.44746 0.45133 0.45807 0.45922 Eigenvalues --- 0.46136 0.46820 0.47361 0.47953 0.48437 Eigenvalues --- 0.48675 0.49967 0.50576 0.51750 0.51951 Eigenvalues --- 0.53309 0.53470 0.55167 0.57590 0.60966 Eigenvalues --- 0.64628 0.68307 1.27499 Eigenvalue 1 is 1.49D-05 Eigenvector: D19 D18 D76 D17 D75 1 -0.34589 -0.34243 0.31728 -0.30868 0.29443 D74 D73 D12 D13 D9 1 0.28260 0.25976 0.22796 0.22556 -0.19587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-4.82295839D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.02670 -0.10445 0.59797 0.04779 0.48539 Iteration 1 RMS(Cart)= 0.00022533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27535 -0.00001 -0.00003 0.00001 -0.00002 3.27533 R2 3.24654 0.00000 -0.00001 0.00000 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 -0.00001 0.00000 -0.00001 2.54156 R5 2.65417 -0.00001 -0.00002 0.00001 0.00000 2.65416 R6 1.84117 -0.00001 -0.00001 -0.00002 -0.00003 1.84114 R7 2.55562 -0.00001 -0.00002 0.00001 -0.00001 2.55561 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73574 0.00001 0.00002 0.00000 0.00002 2.73576 R10 2.49454 0.00001 0.00001 0.00000 0.00001 2.49455 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49736 0.00001 0.00001 0.00000 0.00001 2.49737 R13 2.46224 0.00001 0.00002 -0.00002 0.00001 2.46224 R14 2.60719 -0.00001 -0.00002 0.00000 -0.00002 2.60717 R15 2.19184 -0.00001 -0.00001 -0.00001 -0.00001 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93577 0.00001 0.00002 -0.00001 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00001 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95519 0.00001 0.00002 0.00001 0.00003 2.95521 R22 2.88416 -0.00001 -0.00003 -0.00001 -0.00005 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 -0.00001 -0.00001 -0.00002 2.84683 R25 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06422 0.00000 0.00001 0.00000 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71252 0.00001 0.00004 0.00000 0.00005 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 -0.00001 0.00000 -0.00001 2.64538 R35 2.61842 0.00000 -0.00001 -0.00001 -0.00002 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00001 0.00002 0.00000 0.00002 2.64505 R38 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00001 -0.00001 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-0.00001 0.00000 -0.00001 0.00010 D121 3.13172 0.00000 0.00003 0.00000 0.00003 3.13175 D122 0.00074 0.00000 -0.00003 -0.00001 -0.00004 0.00069 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13974 0.00000 -0.00005 -0.00001 -0.00006 -3.13980 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000981 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-7.492098D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992816 7.928219 6.677593 2 9 0 -2.006686 10.812400 2.835511 3 9 0 2.412539 9.468845 0.000329 4 8 0 1.073019 8.393537 4.471750 5 7 0 1.117037 11.170197 5.084246 6 7 0 2.152055 10.907152 5.913977 7 7 0 2.698859 12.551751 4.461561 8 7 0 -0.511455 7.358140 6.486313 9 7 0 3.789805 4.281266 11.978218 10 6 0 3.071431 11.760165 5.502068 11 6 0 1.463185 12.146006 4.227091 12 6 0 -0.104932 10.396324 5.145456 13 6 0 -0.064438 9.169136 4.193682 14 6 0 -1.365189 8.319613 4.372367 15 6 0 -1.373811 7.104387 3.433769 16 6 0 -1.499431 7.859504 5.800567 17 6 0 -2.209220 7.235998 8.040786 18 6 0 -0.890979 7.007131 7.765454 19 6 0 2.997800 4.743690 11.268164 20 6 0 0.109619 6.428796 8.681418 21 6 0 -0.108487 6.398022 10.064244 22 6 0 0.832730 5.843049 10.916294 23 6 0 2.017437 5.315722 10.389457 24 6 0 2.251232 5.348682 9.010370 25 6 0 1.300548 5.902494 8.167276 26 6 0 0.062704 9.652326 2.751573 27 6 0 1.188271 9.325222 1.997482 28 6 0 1.313666 9.799259 0.701864 29 6 0 0.353459 10.599807 0.105883 30 6 0 -0.775124 10.932275 0.846802 31 6 0 -0.898924 10.457653 2.141304 32 1 0 4.042742 11.817634 5.972677 33 1 0 0.793212 12.525446 3.469072 34 1 0 0.904185 7.946138 5.320615 35 1 0 -2.219755 8.957225 4.136010 36 1 0 -2.757740 7.022558 8.946046 37 1 0 -1.011674 6.825021 10.485950 38 1 0 0.658091 5.824709 11.985837 39 1 0 3.169936 4.940243 8.605179 40 1 0 1.475385 5.924306 7.098129 41 1 0 1.961488 8.705155 2.430590 42 1 0 0.486019 10.953181 -0.909395 43 1 0 -1.558380 11.555518 0.432314 44 1 0 -0.946411 11.045193 4.900959 45 1 0 -0.210101 10.061678 6.177799 46 1 0 -0.494730 6.482353 3.614954 47 1 0 -2.270489 6.503142 3.600177 48 1 0 -1.365043 7.426739 2.390176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904339 0.000000 3 F 8.727958 5.419682 0.000000 4 O 4.649008 4.244143 4.790012 0.000000 5 N 5.471752 3.865550 5.515355 2.843752 0.000000 6 N 5.993901 5.175041 6.091618 3.092344 1.352371 7 N 7.660484 5.273664 5.430367 4.464773 2.190568 8 N 2.553181 5.243661 7.421106 2.764248 4.376021 9 N 9.348843 12.642947 13.125459 8.979909 10.105836 10 C 7.269165 5.813437 5.996117 4.048381 2.083816 11 C 6.606863 3.969258 5.092542 3.780623 1.344149 12 C 4.096201 3.020866 5.802604 2.419215 1.447699 13 C 4.035478 2.883968 4.879493 1.404523 2.488621 14 C 2.848934 2.997905 5.891238 2.441352 3.846304 15 C 3.717831 3.808910 5.631662 2.954029 5.045711 16 C 1.733232 4.215265 7.178876 2.944223 4.280153 17 C 1.717990 6.318746 9.539141 4.985078 5.939952 18 C 2.539600 6.326864 8.790360 4.077731 5.343418 19 C 8.191584 11.531858 12.232486 7.950937 9.114718 20 C 3.986061 7.607190 9.481911 4.744433 6.036176 21 C 4.704282 8.680119 10.819793 6.054257 7.005422 22 C 6.078596 9.902312 11.610361 6.935047 7.903931 23 C 6.760600 10.171977 11.195469 6.736774 7.951783 24 C 6.292527 9.279599 9.908714 5.590921 7.112727 25 C 4.975509 7.966974 8.980780 4.462508 6.106344 26 C 5.265204 2.373855 3.622808 2.358876 2.976057 27 C 6.429350 3.622394 2.346931 2.646379 3.596821 28 C 7.599732 4.074757 1.344934 4.030634 4.596021 29 C 7.843616 3.614740 2.351602 4.944309 5.068776 30 C 6.923917 2.342238 3.608232 4.795943 4.646806 31 C 5.600030 1.354586 4.065379 3.685120 3.637681 32 H 8.069915 6.888242 6.621429 4.774565 3.125417 33 H 6.764843 3.342956 4.898695 4.261024 2.133155 34 H 4.126540 4.781669 5.735783 0.974290 3.239711 35 H 2.848881 2.275602 6.230871 3.357503 4.114678 36 H 2.453847 7.229497 10.618002 6.047613 6.865152 37 H 4.432331 8.684380 11.342984 6.555668 7.251922 38 H 6.777266 10.756698 12.649515 7.951890 8.741672 39 H 7.114992 9.724644 9.753221 5.779925 7.444709 40 H 4.915012 7.361263 7.988791 3.627240 5.630587 41 H 6.571590 4.511191 2.587052 2.247848 3.719062 42 H 8.877786 4.500858 2.596600 5.987743 6.030673 43 H 7.363315 2.555105 4.506553 5.765365 5.380224 44 H 4.130343 2.333334 6.146836 3.360594 2.075341 45 H 3.541885 3.868099 6.737271 2.709186 2.045963 46 H 4.208411 4.652187 5.516961 2.616211 5.170347 47 H 3.467433 4.384519 6.609467 3.938563 5.954763 48 H 4.613357 3.474583 4.914437 3.348402 5.237576 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.474074 6.432677 0.000000 9 N 9.130149 11.229035 7.624239 0.000000 10 C 1.320058 1.359438 5.760524 9.919200 0.000000 11 C 2.203381 1.321550 5.650394 11.284825 2.088275 12 C 2.438351 3.602058 3.345703 9.962408 3.475128 13 C 3.300448 4.376032 2.955620 9.967220 4.273053 14 C 4.630650 5.868172 2.474280 10.036493 5.726886 15 C 5.748406 6.878718 3.182149 10.374997 6.761235 16 C 4.757559 6.437062 1.302962 8.884998 6.016397 17 C 6.084521 8.072008 2.305149 7.760291 7.402597 18 C 5.281873 7.385489 1.379654 6.862031 6.589001 19 C 8.207975 10.362674 6.481999 1.159865 9.082082 20 C 5.646764 7.874131 2.463310 5.387444 6.877797 21 C 6.531999 8.782917 3.726365 4.831215 7.725148 22 C 7.239401 9.494877 4.871044 3.508724 8.326938 23 C 7.163248 9.378934 5.079497 2.595295 8.156490 24 C 6.363495 8.530899 4.247496 3.509232 7.354457 25 C 5.554189 7.739523 2.868431 4.831984 6.674704 26 C 3.992590 4.275516 4.420547 11.307986 4.589188 27 C 4.332472 4.331750 5.187300 11.481488 4.664479 28 C 5.394112 4.861100 6.538348 12.795925 5.475112 29 C 6.087969 5.318169 7.208770 13.881095 6.152448 30 C 5.851945 5.268562 6.681919 13.747106 6.095316 31 C 4.872738 4.765803 5.351282 12.525846 5.362368 32 H 2.099315 2.151376 6.394655 9.639883 1.080843 33 H 3.231546 2.148771 6.124292 12.220951 3.147857 34 H 3.267546 5.017021 1.925781 8.129070 4.390522 35 H 5.106476 6.100767 3.316518 10.930675 6.141598 36 H 6.956263 8.969786 3.347939 7.718750 8.263482 37 H 6.897529 9.102569 4.065898 5.634870 8.115816 38 H 8.057955 10.297211 5.827865 3.491405 9.115542 39 H 6.624398 8.679086 4.887582 3.492261 7.493353 40 H 5.166125 7.236809 2.525417 5.645476 6.257158 41 H 4.125420 4.411900 4.937488 10.680391 4.472029 42 H 7.023974 6.024887 8.283464 14.883549 6.960060 43 H 6.651041 5.945705 7.440762 14.656935 6.868729 44 H 3.262783 3.968725 4.036942 10.875204 4.124993 45 H 2.522737 4.196186 2.737721 9.113577 3.756317 46 H 5.645336 6.910379 3.001997 9.651229 6.643342 47 H 6.656415 7.875410 3.486403 10.576176 7.732373 48 H 6.074571 6.860880 4.184693 11.331241 6.938642 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346118 1.553546 0.000000 14 C 4.760472 2.549244 1.563832 0.000000 15 C 5.839163 3.921323 2.560295 1.535517 0.000000 16 C 5.443071 2.968039 2.521194 1.506478 2.487512 17 C 7.220735 4.774791 4.810127 3.917130 4.683998 18 C 6.668593 4.355329 4.256170 3.668858 4.359596 19 C 10.330829 8.891950 8.888766 8.909259 9.276940 20 C 7.372900 5.318867 5.261134 4.931345 5.494980 21 C 8.341572 6.338842 6.491880 6.137530 6.786987 22 C 9.212501 7.410405 7.553892 7.333976 7.902403 23 C 9.216004 7.603717 7.587531 7.528007 7.942385 24 C 8.348916 6.779953 6.569527 6.589082 6.879092 25 C 7.384643 5.594755 5.321991 5.229718 5.568019 26 C 3.218221 2.512431 1.526210 2.538105 3.003491 27 C 3.606045 3.567824 2.533167 3.629254 3.682293 28 C 4.237547 4.702597 3.806445 4.778935 4.684888 29 C 4.539447 5.064466 4.351041 5.133802 5.126036 30 C 4.231964 4.383471 3.849070 4.427617 4.658706 31 C 3.574997 3.107911 2.562986 3.125102 3.624965 32 H 3.131934 4.461795 5.200797 6.636480 7.615759 33 H 1.080477 2.854835 3.539130 4.812865 5.838245 34 H 4.375748 2.655638 1.924560 2.487713 3.075385 35 H 4.872440 2.749993 2.166477 1.092107 2.154477 36 H 8.144598 5.732729 5.869126 4.953795 5.683939 37 H 8.579693 6.488241 6.781207 6.303544 7.066997 38 H 10.040175 8.262729 8.510283 8.263361 8.882796 39 H 8.602539 7.243153 6.914189 7.064290 7.216137 40 H 6.852194 5.129258 4.619068 4.608268 4.789367 41 H 3.913462 3.807971 2.725463 3.871166 3.833150 42 H 5.362945 6.109053 5.433895 6.185440 6.093870 43 H 4.886601 5.066552 4.698359 5.102198 5.371719 44 H 2.733503 1.090365 2.190367 2.807770 4.226732 45 H 3.309013 1.090312 2.180497 2.761993 4.198748 46 H 6.023712 4.220610 2.781884 2.169538 1.092034 47 H 6.795238 4.715336 3.510902 2.171500 1.092346 48 H 5.800397 4.242391 2.824916 2.174006 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431284 0.000000 18 C 2.226552 1.365997 0.000000 19 C 7.734856 6.613669 5.702170 0.000000 20 C 3.596563 2.537517 1.474672 4.227580 0.000000 21 C 4.716948 3.034743 2.503546 3.719577 1.400259 22 C 5.972916 4.411611 3.775454 2.453554 2.420881 23 C 6.316415 5.202724 4.266748 1.435430 2.792150 24 C 5.538460 4.939401 3.764805 2.453775 2.421025 25 C 4.155849 3.756687 2.486860 3.720080 1.399874 26 C 3.866632 6.243080 5.748527 10.258743 6.749548 27 C 4.882164 7.240809 6.554870 10.498112 7.363950 28 C 6.137829 8.534683 7.908903 11.833925 8.745458 29 C 6.585734 8.991397 8.551314 12.879563 9.539213 30 C 5.874209 8.214165 7.955370 12.694026 9.079939 31 C 4.527824 6.848345 6.598274 11.451349 7.747382 32 H 6.812642 8.022187 7.120153 8.898020 7.200438 33 H 5.697639 7.608773 7.193552 11.235736 8.050154 34 H 2.452597 4.194868 3.175151 7.071933 3.772090 35 H 2.120050 4.267320 4.329131 9.790014 5.699094 36 H 3.489679 1.079781 2.208808 6.611483 2.940123 37 H 4.822953 2.753514 2.729255 4.584722 2.161163 38 H 6.859509 5.077070 4.648589 2.675424 3.403664 39 H 6.179880 5.875742 4.633378 2.675772 3.403990 40 H 3.778649 4.023115 2.686543 4.593560 2.150961 41 H 4.904063 7.143356 6.283361 9.740116 6.905366 42 H 7.650912 10.059200 9.629145 13.898193 10.611099 43 H 6.517832 8.773295 8.654952 13.585854 9.854604 44 H 3.356150 5.095407 4.951197 9.788107 6.059554 45 H 2.579583 3.930861 3.509202 8.030158 4.423591 46 H 2.771800 4.805772 4.202267 8.590246 5.102662 47 H 2.697400 4.501094 4.416626 9.468293 5.611546 48 H 3.440365 5.716503 5.412431 10.249479 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407631 1.399700 0.000000 24 C 2.789271 2.426745 1.399152 0.000000 25 C 2.414417 2.789173 2.407554 1.386115 0.000000 26 C 8.005932 9.042467 8.998021 7.904653 6.702487 27 C 8.678866 9.581083 9.337497 8.131627 7.056488 28 C 10.062062 10.964374 10.697984 9.471956 8.421243 29 C 10.818380 11.820382 11.680850 10.510268 9.378048 30 C 10.293934 11.396494 11.419558 10.343074 9.121208 31 C 8.937470 10.064475 10.147740 9.121904 7.867623 32 H 7.959008 8.392806 8.116937 7.367797 6.879300 33 H 9.047357 10.005853 10.068295 9.183558 8.135969 34 H 5.091580 5.978271 5.818211 4.709098 3.526622 35 H 6.793448 8.061515 8.385699 7.534633 6.162388 36 H 2.942610 4.261994 5.272479 5.281647 4.281439 37 H 1.084395 2.133376 3.385677 3.873431 3.402010 38 H 2.146823 1.083862 2.157618 3.408534 3.873010 39 H 3.873247 3.408643 2.157055 1.083983 2.147626 40 H 3.395717 3.872725 3.390728 2.142416 1.083568 41 H 8.238952 9.026235 8.650720 7.392115 6.418825 42 H 11.896372 12.887226 12.719679 11.529446 10.419158 43 H 11.021617 12.176352 12.282761 11.252600 9.997989 44 H 6.996988 8.149350 8.469643 7.717670 6.493459 45 H 5.342018 6.429438 6.724886 6.024446 4.851689 46 H 6.461396 7.448518 7.318873 6.159223 4.927768 47 H 6.816852 7.974414 8.117303 7.144853 5.828506 48 H 7.844011 8.946115 8.937900 7.824495 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405786 1.385302 0.000000 29 C 2.825232 2.428914 1.384943 0.000000 30 C 2.443026 2.785965 2.380709 1.390394 0.000000 31 C 1.394886 2.378964 2.720483 2.394078 1.384315 32 H 5.559206 5.492022 6.269224 7.036560 7.090154 33 H 3.050126 3.544444 3.919236 3.900322 3.445892 34 H 3.196739 3.609125 4.993455 5.876962 5.634899 35 H 2.758523 4.040218 4.998744 5.055830 4.099593 36 H 7.296717 8.315997 9.604841 10.031189 9.209474 37 H 8.304729 9.118380 10.487213 11.129168 10.480394 38 H 10.013829 10.597260 11.981439 12.807329 12.337724 39 H 8.131624 8.174148 9.461404 10.592508 10.566946 40 H 5.897995 6.137203 7.480216 8.485902 8.320074 41 H 2.146053 1.081633 2.145980 3.402900 3.867491 42 H 3.908211 3.404900 2.147717 1.083160 2.162209 43 H 3.410135 3.868858 3.377240 2.162191 1.083385 44 H 2.752862 3.993162 4.928762 4.988063 4.059344 45 H 3.461360 4.469100 5.690043 6.121710 5.431087 46 H 3.332399 3.678397 4.770562 5.475987 5.248151 47 H 4.010147 4.742972 5.666637 5.989812 5.425348 48 H 2.668764 3.205909 3.956606 4.270785 3.875408 31 32 33 34 35 31 C 0.000000 32 H 6.399143 0.000000 33 H 2.983632 4.162749 0.000000 34 H 4.434741 5.026351 4.940707 0.000000 35 H 2.823956 7.125598 4.717517 3.490643 0.000000 36 H 7.845992 8.836302 8.537463 5.235117 5.212372 37 H 9.101749 8.416825 9.218949 5.622109 6.806431 38 H 10.991055 9.139426 10.837593 6.999015 8.928295 39 H 9.422267 7.415549 9.463811 4.995738 8.072075 40 H 7.124514 6.526047 7.563760 2.752023 5.623772 41 H 3.367030 5.154176 4.127704 3.169580 4.522697 42 H 3.386796 7.794901 4.662335 6.930382 6.063099 43 H 2.135612 7.882696 3.961395 6.556473 4.572297 44 H 2.821905 5.161094 2.695873 3.633863 2.562452 45 H 4.113947 4.605662 3.796575 2.540060 3.070412 46 H 4.258876 7.390043 6.180538 2.647434 3.061405 47 H 4.432568 8.586587 6.758076 3.888535 2.512412 48 H 3.076628 7.833161 5.640823 3.742544 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336465 0.000000 38 H 4.726846 2.457316 0.000000 39 H 6.292024 4.957373 4.303545 0.000000 40 H 4.747663 4.298149 4.956570 2.472060 0.000000 41 H 8.219089 8.789961 10.064719 7.332152 5.454845 42 H 11.095112 12.212235 13.878683 11.570910 9.507306 43 H 9.719559 11.124392 13.085825 11.528858 9.238364 44 H 5.985419 7.000446 8.945579 8.242328 6.075866 45 H 4.836312 5.447810 7.241476 6.598933 4.561329 46 H 5.816664 6.898930 8.475445 6.380456 4.040455 47 H 5.393100 7.007289 8.908207 7.555854 5.157741 48 H 6.714343 8.125791 9.936613 8.085478 5.700014 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950470 2.518445 0.000000 44 H 4.475978 5.985026 4.539133 0.000000 45 H 4.538450 7.176885 6.087694 1.771941 0.000000 46 H 3.518035 6.435830 6.082561 4.762072 4.411434 47 H 4.911866 6.909227 6.005743 4.906673 4.853093 48 H 3.563957 5.171982 4.573556 4.424080 4.756351 46 47 48 46 H 0.000000 47 H 1.775943 0.000000 48 H 1.774652 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): 0.2319040 0.0729709 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767206515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342637919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000198 0.000107 -0.000078 Rot= 1.000000 -0.000003 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3670 3509. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002399 0.000000566 -0.000000566 2 9 0.000000701 0.000001142 0.000002896 3 9 -0.000001434 -0.000000651 0.000000019 4 8 -0.000000323 0.000003490 -0.000005295 5 7 0.000006823 -0.000003085 0.000000010 6 7 0.000000288 -0.000003635 -0.000003356 7 7 -0.000000205 0.000001821 0.000003007 8 7 0.000002907 -0.000000942 0.000005286 9 7 0.000004587 -0.000005801 0.000002239 10 6 0.000003395 -0.000000994 0.000000145 11 6 0.000000719 -0.000000692 -0.000005342 12 6 -0.000001645 0.000005681 0.000003990 13 6 0.000004378 -0.000005861 0.000001997 14 6 -0.000002596 0.000003034 -0.000003181 15 6 -0.000003001 0.000000139 -0.000000688 16 6 -0.000007074 0.000004838 -0.000001562 17 6 0.000000855 0.000000873 0.000002327 18 6 -0.000000031 0.000000896 -0.000001184 19 6 -0.000007600 0.000001824 -0.000008257 20 6 -0.000000024 -0.000000228 0.000000535 21 6 -0.000001715 0.000002561 -0.000001109 22 6 0.000004316 -0.000003957 0.000003648 23 6 0.000000840 -0.000002507 0.000001003 24 6 0.000002588 -0.000003058 0.000000263 25 6 -0.000002771 -0.000000967 -0.000002373 26 6 -0.000001930 0.000001839 -0.000002728 27 6 -0.000002913 0.000001841 -0.000000989 28 6 0.000001079 0.000000161 -0.000002157 29 6 -0.000002386 -0.000000572 0.000001575 30 6 -0.000001004 0.000002365 0.000000540 31 6 0.000000649 0.000000332 -0.000000614 32 1 0.000002069 -0.000003382 -0.000000536 33 1 0.000002228 -0.000001378 0.000000797 34 1 -0.000003465 -0.000002047 0.000005287 35 1 0.000001660 0.000002099 0.000000732 36 1 0.000001309 0.000000753 0.000001337 37 1 0.000001215 -0.000000254 -0.000001362 38 1 0.000001546 -0.000001264 -0.000001748 39 1 -0.000001912 -0.000001818 -0.000000875 40 1 -0.000001979 -0.000001011 -0.000000527 41 1 -0.000000872 -0.000001313 -0.000000468 42 1 -0.000000397 0.000001019 -0.000000088 43 1 0.000000383 0.000001956 0.000001768 44 1 0.000002205 -0.000001445 0.000001949 45 1 -0.000000124 0.000001830 0.000000201 46 1 -0.000000436 -0.000000309 0.000000103 47 1 -0.000001343 0.000003265 0.000000822 48 1 -0.000001961 0.000002847 0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008257 RMS 0.000002577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006846 RMS 0.000001336 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -3.53D-09 DEPred=-7.49D-09 R= 4.72D-01 Trust test= 4.72D-01 RLast= 9.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00167 0.00329 0.00493 0.00762 Eigenvalues --- 0.00780 0.01057 0.01244 0.01593 0.01688 Eigenvalues --- 0.01797 0.01874 0.01990 0.02026 0.02119 Eigenvalues --- 0.02151 0.02152 0.02177 0.02204 0.02207 Eigenvalues --- 0.02231 0.02234 0.02246 0.02256 0.02273 Eigenvalues --- 0.02325 0.02357 0.02417 0.02496 0.02559 Eigenvalues --- 0.02813 0.03128 0.03659 0.04437 0.04733 Eigenvalues --- 0.04913 0.05026 0.05204 0.05502 0.05565 Eigenvalues --- 0.05818 0.05960 0.06254 0.06771 0.07416 Eigenvalues --- 0.08210 0.08417 0.08924 0.09195 0.12282 Eigenvalues --- 0.12703 0.14028 0.15416 0.15466 0.15779 Eigenvalues --- 0.15829 0.15946 0.15967 0.15985 0.16003 Eigenvalues --- 0.16015 0.16040 0.16148 0.16817 0.17917 Eigenvalues --- 0.18476 0.19184 0.19784 0.21502 0.21989 Eigenvalues --- 0.22456 0.22596 0.23105 0.23403 0.23722 Eigenvalues --- 0.23915 0.24503 0.24554 0.24913 0.24937 Eigenvalues --- 0.25160 0.25519 0.25711 0.26345 0.27703 Eigenvalues --- 0.28880 0.29774 0.30277 0.31080 0.32260 Eigenvalues --- 0.33456 0.33570 0.34338 0.34479 0.34606 Eigenvalues --- 0.34706 0.35028 0.35241 0.35333 0.35482 Eigenvalues --- 0.35518 0.35567 0.35572 0.35628 0.35657 Eigenvalues --- 0.35729 0.36049 0.36428 0.36968 0.37365 Eigenvalues --- 0.39012 0.40069 0.41087 0.42122 0.42421 Eigenvalues --- 0.43112 0.44408 0.45048 0.45670 0.45923 Eigenvalues --- 0.46055 0.46820 0.47433 0.48017 0.48268 Eigenvalues --- 0.48676 0.50070 0.50703 0.51698 0.52167 Eigenvalues --- 0.53010 0.53507 0.55549 0.57061 0.60470 Eigenvalues --- 0.65217 0.68328 1.28214 Eigenvalue 1 is 4.37D-05 Eigenvector: D65 D63 D67 D18 D19 1 -0.31735 -0.30933 -0.29537 0.26328 0.25460 D66 D17 D64 D15 D68 1 -0.20928 0.20888 -0.20126 0.19081 -0.18729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-9.27972413D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09539 0.04445 0.10605 0.73299 0.02112 Iteration 1 RMS(Cart)= 0.00018060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 -0.00001 -0.00001 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 -0.00001 2.54155 R5 2.65416 0.00000 -0.00001 0.00000 -0.00001 2.65415 R6 1.84114 0.00001 0.00002 0.00000 0.00002 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46224 0.00001 0.00001 0.00000 0.00002 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 0.00000 2.60717 R15 2.19183 0.00001 0.00001 0.00000 0.00001 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00001 0.00002 2.93579 R19 2.06049 0.00000 -0.00001 0.00000 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 -0.00001 0.00000 0.00000 2.95521 R22 2.88412 0.00000 0.00001 0.00001 0.00002 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 -0.00001 2.06378 R26 2.06364 0.00000 0.00001 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 -0.00001 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00000 0.00001 1.56334 A2 1.86057 0.00000 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0.00000 0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08529 0.00000 -0.00001 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00001 0.00000 0.00001 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00001 2.09303 A70 2.08886 0.00000 0.00000 0.00000 -0.00001 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13828 0.00000 -0.00001 0.00000 -0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00001 2.06199 A76 2.10260 0.00000 -0.00001 0.00000 -0.00001 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08165 0.00000 0.00000 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0.00003 0.00028 0.30969 D68 -2.84776 0.00000 0.00021 0.00000 0.00022 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13761 0.00000 0.00002 -0.00001 0.00001 3.13762 D71 3.10449 0.00000 -0.00002 -0.00001 -0.00003 3.10447 D72 -0.02643 0.00000 0.00000 -0.00002 -0.00002 -0.02644 D73 2.83225 0.00000 -0.00030 -0.00002 -0.00031 2.83193 D74 -0.30710 0.00000 -0.00031 -0.00001 -0.00032 -0.30742 D75 -0.32051 0.00000 -0.00032 -0.00001 -0.00032 -0.32083 D76 2.82333 0.00000 -0.00033 0.00000 -0.00033 2.82300 D77 3.13265 0.00000 -0.00002 0.00001 -0.00001 3.13263 D78 -0.02746 0.00000 -0.00001 0.00001 0.00000 -0.02747 D79 -0.01117 0.00000 -0.00001 0.00000 -0.00001 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13628 0.00000 0.00001 -0.00001 0.00000 -3.13628 D82 -0.00122 0.00000 0.00001 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 -0.00001 0.00001 0.00000 -3.14062 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13922 D87 -3.11606 0.00000 0.00000 0.00000 0.00001 -3.11605 D88 0.01589 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13795 0.00000 -0.00001 0.00000 -0.00001 3.13794 D90 0.00038 0.00000 0.00000 0.00000 -0.00001 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 -0.00001 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00398 0.00000 0.00000 0.00000 -0.00001 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13505 0.00000 0.00001 0.00000 0.00001 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00335 0.00000 0.00001 0.00000 0.00000 0.00336 D101 -3.10970 0.00000 0.00001 -0.00001 0.00001 -3.10969 D102 0.02723 0.00000 0.00002 0.00000 0.00001 0.02724 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D105 -0.02209 0.00000 -0.00001 0.00000 0.00000 -0.02209 D106 3.10879 0.00000 -0.00002 0.00000 -0.00001 3.10877 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13734 0.00000 0.00000 0.00000 -0.00001 -3.13735 D113 -3.14042 0.00000 0.00001 -0.00001 0.00000 -3.14042 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00083 0.00000 0.00001 -0.00001 0.00000 -0.00083 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14118 0.00000 -0.00002 0.00001 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00069 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001011 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-2.933058D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992931 7.927809 6.677447 2 9 0 -2.006631 10.812479 2.835609 3 9 0 2.412472 9.468850 0.000266 4 8 0 1.072983 8.393403 4.471694 5 7 0 1.117152 11.170040 5.084252 6 7 0 2.152172 10.906919 5.913945 7 7 0 2.698907 12.551761 4.461780 8 7 0 -0.511461 7.358185 6.486298 9 7 0 3.789891 4.281645 11.978320 10 6 0 3.071514 11.760035 5.502167 11 6 0 1.463257 12.145989 4.227234 12 6 0 -0.104859 10.396236 5.145468 13 6 0 -0.064435 9.169058 4.193664 14 6 0 -1.365230 8.319604 4.372330 15 6 0 -1.373935 7.104427 3.433666 16 6 0 -1.499484 7.859429 5.800514 17 6 0 -2.209304 7.235643 8.040654 18 6 0 -0.891008 7.007029 7.765390 19 6 0 2.997865 4.743993 11.268235 20 6 0 0.109619 6.428804 8.681390 21 6 0 -0.108424 6.398247 10.064230 22 6 0 0.832816 5.843361 10.916319 23 6 0 2.017480 5.315925 10.389496 24 6 0 2.251216 5.348676 9.010393 25 6 0 1.300504 5.902389 8.167262 26 6 0 0.062697 9.652309 2.751563 27 6 0 1.188230 9.325188 1.997433 28 6 0 1.313629 9.799284 0.701833 29 6 0 0.353445 10.599908 0.105918 30 6 0 -0.775106 10.932399 0.846876 31 6 0 -0.898904 10.457712 2.141352 32 1 0 4.042820 11.817462 5.972790 33 1 0 0.793268 12.525495 3.469264 34 1 0 0.904138 7.946048 5.320591 35 1 0 -2.219757 8.957280 4.136016 36 1 0 -2.757838 7.022022 8.945864 37 1 0 -1.011582 6.825344 10.485899 38 1 0 0.658232 5.825181 11.985872 39 1 0 3.169889 4.940150 8.605222 40 1 0 1.475281 5.924036 7.098101 41 1 0 1.961420 8.705055 2.430498 42 1 0 0.486012 10.953333 -0.909344 43 1 0 -1.558335 11.555711 0.432440 44 1 0 -0.946309 11.045145 4.900992 45 1 0 -0.210050 10.061586 6.177806 46 1 0 -0.494875 6.482343 3.614794 47 1 0 -2.270641 6.503223 3.600057 48 1 0 -1.365175 7.426855 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904470 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649063 4.244140 4.790040 0.000000 5 N 5.472030 3.865522 5.515325 2.843746 0.000000 6 N 5.994174 5.175009 6.091584 3.092329 1.352365 7 N 7.660753 5.273673 5.430607 4.464937 2.190565 8 N 2.553175 5.243587 7.421112 2.764194 4.375883 9 N 9.348821 12.642809 13.125478 8.979843 10.105528 10 C 7.269438 5.813428 5.996231 4.048483 2.083814 11 C 6.607132 3.969256 5.092675 3.780737 1.344152 12 C 4.096468 3.020835 5.802594 2.419220 1.447698 13 C 4.035588 2.883968 4.879501 1.404515 2.488619 14 C 2.848943 2.997888 5.891243 2.441353 3.846302 15 C 3.717690 3.808887 5.631661 2.954043 5.045706 16 C 1.733226 4.215254 7.178893 2.944228 4.280182 17 C 1.717993 6.318808 9.539176 4.985108 5.940127 18 C 2.539593 6.326832 8.790375 4.077711 5.343395 19 C 8.191560 11.531725 12.232501 7.950870 9.114429 20 C 3.986053 7.607120 9.481926 4.744393 6.036046 21 C 4.704279 8.679954 10.819746 6.054159 7.005157 22 C 6.078594 9.902145 11.610327 6.934955 7.903630 23 C 6.760582 10.171862 11.195486 6.736715 7.951533 24 C 6.292507 9.279567 9.908795 5.590920 7.112592 25 C 4.975487 7.966973 8.980866 4.462527 6.106286 26 C 5.265294 2.373852 3.622808 2.358892 2.976040 27 C 6.429409 3.622390 2.346931 2.646407 3.596802 28 C 7.599791 4.074762 1.344931 4.030664 4.595995 29 C 7.843682 3.614742 2.351605 4.944330 5.068738 30 C 6.924007 2.342241 3.608237 4.795961 4.646770 31 C 5.600135 1.354589 4.065379 3.685132 3.637657 32 H 8.070176 6.888233 6.621560 4.774662 3.125411 33 H 6.765091 3.342960 4.898862 4.261137 2.133153 34 H 4.126565 4.781646 5.735840 0.974301 3.239654 35 H 2.848944 2.275575 6.230865 3.357496 4.114659 36 H 2.453861 7.229598 10.618041 6.047650 6.865394 37 H 4.432323 8.684141 11.342873 6.555524 7.251599 38 H 6.777272 10.756484 12.649444 7.951771 8.741310 39 H 7.114969 9.724662 9.753363 5.779968 7.444629 40 H 4.914975 7.361347 7.988948 3.627345 5.630666 41 H 6.571627 4.511184 2.587056 2.247871 3.719053 42 H 8.877851 4.500864 2.596599 5.987766 6.030629 43 H 7.363413 2.555109 4.506558 5.765379 5.380178 44 H 4.130646 2.333286 6.146807 3.360591 2.075344 45 H 3.542185 3.868052 6.737281 2.709212 2.045971 46 H 4.208266 4.652162 5.516947 2.616220 5.170343 47 H 3.467200 4.384492 6.609461 3.938572 5.954759 48 H 4.613231 3.474534 4.914434 3.348413 5.237541 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473929 6.432602 0.000000 9 N 9.129788 11.228688 7.624241 0.000000 10 C 1.320060 1.359437 5.760426 9.918818 0.000000 11 C 2.203382 1.321550 5.650305 11.284524 2.088278 12 C 2.438349 3.602058 3.345580 9.962187 3.475130 13 C 3.300435 4.376143 2.955548 9.967121 4.273116 14 C 4.630647 5.868251 2.474289 10.036507 5.726936 15 C 5.748405 6.878845 3.182266 10.375178 6.761316 16 C 4.757589 6.437132 1.302971 8.885005 6.016457 17 C 6.084705 8.072174 2.305149 7.760262 7.402775 18 C 5.281849 7.385484 1.379653 6.862020 6.588993 19 C 8.207635 10.362357 6.481998 1.159868 9.081730 20 C 5.646618 7.874016 2.463315 5.387434 6.877668 21 C 6.531713 8.782613 3.726328 4.831212 7.724843 22 C 7.239065 9.494525 4.871023 3.508718 8.326575 23 C 7.162954 9.378672 5.079501 2.595292 8.156196 24 C 6.363322 8.530811 4.247537 3.509226 7.354323 25 C 5.554107 7.739528 2.868485 4.831979 6.674671 26 C 3.992569 4.275660 4.420509 11.307920 4.589260 27 C 4.332450 4.331966 5.187288 11.481467 4.664590 28 C 5.394082 4.861309 6.538344 12.795912 5.475208 29 C 6.087927 5.318313 7.208750 13.881050 6.152503 30 C 5.851906 5.268646 6.681886 13.747028 6.095343 31 C 4.872710 4.765886 5.351236 12.525755 5.362400 32 H 2.099310 2.151383 6.394553 9.639445 1.080842 33 H 3.231543 2.148776 6.124206 12.220673 3.147860 34 H 3.267478 5.017105 1.925714 8.129009 4.390557 35 H 5.106456 6.100793 3.316505 10.930653 6.141609 36 H 6.956518 8.970010 3.347937 7.718693 8.263725 37 H 6.897200 9.102175 4.065815 5.634880 8.115445 38 H 8.057557 10.296757 5.827830 3.491397 9.115090 39 H 6.624278 8.679088 4.887645 3.492251 7.493295 40 H 5.166191 7.237001 2.525516 5.645477 6.257304 41 H 4.125409 4.412159 4.937480 10.680392 4.472177 42 H 7.023925 6.025018 8.283451 14.883512 6.960105 43 H 6.650991 5.945738 7.440723 14.656838 6.868724 44 H 3.262785 3.968677 4.036825 10.874976 4.124970 45 H 2.522757 4.196159 2.737589 9.113354 3.756312 46 H 5.645337 6.910533 3.002151 9.651470 6.643444 47 H 6.656417 7.875518 3.486554 10.576424 7.732445 48 H 6.074542 6.860997 4.184781 11.331418 6.938705 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346205 1.553554 0.000000 14 C 4.760527 2.549250 1.563830 0.000000 15 C 5.839242 3.921329 2.560291 1.535520 0.000000 16 C 5.443128 2.968072 2.521202 1.506484 2.487521 17 C 7.220899 4.774950 4.810187 3.917146 4.683951 18 C 6.668584 4.355312 4.256151 3.668868 4.359648 19 C 10.330550 8.891739 8.888669 8.909270 9.277109 20 C 7.372791 5.318766 5.261081 4.931359 5.495089 21 C 8.341297 6.338624 6.491755 6.137499 6.787090 22 C 9.212190 7.410171 7.553768 7.333960 7.902540 23 C 9.215770 7.603533 7.587446 7.528021 7.942544 24 C 8.348829 6.779867 6.569508 6.589136 6.879263 25 C 7.384637 5.594726 5.321999 5.229778 5.568165 26 C 3.218324 2.512425 1.526220 2.538103 3.003478 27 C 3.606185 3.567821 2.533175 3.629256 3.682286 28 C 4.237672 4.702589 3.806458 4.778942 4.684886 29 C 4.539526 5.064444 4.351049 5.133801 5.126026 30 C 4.232008 4.383446 3.849080 4.427615 4.658696 31 C 3.575050 3.107892 2.562996 3.125097 3.624948 32 H 3.131939 4.461792 5.200853 6.636527 7.615844 33 H 1.080476 2.854826 3.539220 4.812916 5.838323 34 H 4.375791 2.655591 1.924539 2.487725 3.075456 35 H 4.872451 2.749979 2.166469 1.092104 2.154478 36 H 8.144823 5.732942 5.869207 4.953815 5.683863 37 H 8.579335 6.487960 6.781026 6.303460 7.067049 38 H 10.039778 8.262444 8.510128 8.263326 8.882927 39 H 8.602528 7.243118 6.914215 7.064375 7.216331 40 H 6.852351 5.129346 4.619161 4.608370 4.789514 41 H 3.913624 3.807974 2.725462 3.871161 3.833138 42 H 5.363009 6.109028 5.433904 6.185443 6.093867 43 H 4.886604 5.066517 4.698367 5.102197 5.371712 44 H 2.733462 1.090362 2.190369 2.807766 4.226720 45 H 3.308991 1.090311 2.180512 2.762008 4.198776 46 H 6.023807 4.220620 2.781871 2.169541 1.092036 47 H 6.795303 4.715343 3.510896 2.171500 1.092343 48 H 5.800458 4.242367 2.824897 2.173992 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734860 6.613638 5.702157 0.000000 20 C 3.596574 2.537506 1.474671 4.227566 0.000000 21 C 4.716924 3.034763 2.503542 3.719572 1.400259 22 C 5.972906 4.411620 3.775453 2.453547 2.420881 23 C 6.316423 5.202699 4.266740 1.435424 2.792143 24 C 5.538497 4.939360 3.764803 2.453768 2.421024 25 C 4.155892 3.756641 2.486858 3.720073 1.399874 26 C 3.866643 6.243136 5.748523 10.258678 6.749521 27 C 4.882180 7.240854 6.554877 10.498090 7.363947 28 C 6.137848 8.534729 7.908915 11.833911 8.745461 29 C 6.585742 8.991441 8.551313 12.879520 9.539198 30 C 5.874215 8.214219 7.955363 12.693952 9.079908 31 C 4.527829 6.848404 6.598263 11.451261 7.747342 32 H 6.812696 8.022355 7.120136 8.897619 7.200293 33 H 5.697684 7.608914 7.193535 11.235478 8.050048 34 H 2.452596 4.194871 3.175114 7.071868 3.772037 35 H 2.120053 4.267358 4.329135 9.789991 5.699089 36 H 3.489689 1.079781 2.208800 6.611425 2.940096 37 H 4.822884 2.753562 2.729234 4.584728 2.161155 38 H 6.859486 5.077097 4.648589 2.675416 3.403666 39 H 6.179937 5.875691 4.633378 2.675763 3.403989 40 H 3.778717 4.023045 2.686536 4.593558 2.150959 41 H 4.904074 7.143386 6.283368 9.740114 6.905370 42 H 7.650923 10.059245 9.629148 13.898156 10.611089 43 H 6.517836 8.773350 8.654939 13.585761 9.854563 44 H 3.356177 5.095580 4.951182 9.787890 6.059455 45 H 2.579629 3.931053 3.509194 8.029943 4.423486 46 H 2.771819 4.805723 4.202340 8.590475 5.102810 47 H 2.697404 4.501012 4.416696 9.468526 5.611695 48 H 3.440362 5.716458 5.412471 10.249642 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399700 0.000000 24 C 2.789278 2.426753 1.399154 0.000000 25 C 2.414424 2.789181 2.407554 1.386116 0.000000 26 C 8.005829 9.042367 8.997968 7.904671 6.702527 27 C 8.678796 9.581021 9.337482 8.131678 7.056554 28 C 10.061996 10.964316 10.697977 9.472018 8.421318 29 C 10.818284 11.820293 11.680817 10.510312 9.378107 30 C 10.293815 11.396377 11.419498 10.343094 9.121252 31 C 8.937343 10.064349 10.147667 9.121909 7.867653 32 H 7.958680 8.392407 8.116605 7.367636 6.879251 33 H 9.047087 10.005554 10.068078 9.183488 8.135970 34 H 5.091471 5.978173 5.818151 4.709097 3.526640 35 H 6.793387 8.061464 8.385682 7.534665 6.162431 36 H 2.942657 4.262010 5.272428 5.281559 4.281348 37 H 1.084394 2.133390 3.385684 3.873437 3.402009 38 H 2.146829 1.083861 2.157617 3.408538 3.873016 39 H 3.873253 3.408646 2.157055 1.083982 2.147629 40 H 3.395721 3.872733 3.390732 2.142422 1.083569 41 H 8.238901 9.026195 8.650722 7.392177 6.418895 42 H 11.896280 12.887141 12.719652 11.529497 10.419224 43 H 11.021481 12.176217 12.282685 11.252610 9.998024 44 H 6.996766 8.149110 8.469456 7.717584 6.493430 45 H 5.341785 6.429191 6.724695 6.024359 4.851663 46 H 6.461551 7.448714 7.319088 6.159440 4.927951 47 H 6.817018 7.974619 8.117521 7.145061 5.828674 48 H 7.844090 8.946231 8.938050 7.824666 6.542589 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405790 1.385305 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443027 2.785965 2.380715 1.390394 0.000000 31 C 1.394886 2.378960 2.720486 2.394074 1.384314 32 H 5.559277 5.492138 6.269331 7.036627 7.090187 33 H 3.050250 3.544608 3.919398 3.900440 3.445965 34 H 3.196756 3.609171 4.993504 5.876994 5.634916 35 H 2.758509 4.040207 4.998740 5.055818 4.099580 36 H 7.296793 8.316051 9.604898 10.031251 9.209554 37 H 8.304563 9.118248 10.487081 11.129001 10.480201 38 H 10.013692 10.597163 11.981342 12.807195 12.337560 39 H 8.131692 8.174253 9.461524 10.592611 10.567023 40 H 5.898119 6.137348 7.480368 8.486043 8.320202 41 H 2.146048 1.081635 2.145985 3.402900 3.867493 42 H 3.908209 3.404896 2.147713 1.083161 2.162213 43 H 3.410134 3.868857 3.377245 2.162193 1.083384 44 H 2.752840 3.993140 4.928735 4.988020 4.059296 45 H 3.461363 4.469115 5.690051 6.121695 5.431061 46 H 3.332378 3.678378 4.770547 5.475966 5.248133 47 H 4.010131 4.742960 5.666631 5.989797 5.425333 48 H 2.668730 3.205890 3.956595 4.270762 3.875378 31 32 33 34 35 31 C 0.000000 32 H 6.399177 0.000000 33 H 2.983710 4.162756 0.000000 34 H 4.434746 5.026384 4.940753 0.000000 35 H 2.823939 7.125606 4.717525 3.490635 0.000000 36 H 7.846080 8.836535 8.537664 5.235121 5.212427 37 H 9.101552 8.416435 9.218588 5.621954 6.806310 38 H 10.990887 9.138929 10.837207 6.998894 8.928220 39 H 9.422324 7.415465 9.463818 4.995784 8.072139 40 H 7.124628 6.526181 7.563918 2.752141 5.623862 41 H 3.367026 5.154332 4.127879 3.169633 4.522682 42 H 3.386795 7.794958 4.662436 6.930417 6.063091 43 H 2.135610 7.882698 3.961416 6.556482 4.572285 44 H 2.821868 5.161069 2.695813 3.633816 2.562429 45 H 4.113927 4.605653 3.796537 2.540026 3.070395 46 H 4.258853 7.390150 6.180629 2.647530 3.061406 47 H 4.432546 8.586663 6.758136 3.888599 2.512416 48 H 3.076585 7.833231 5.640886 3.742610 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457341 0.000000 39 H 6.291913 4.957378 4.303544 0.000000 40 H 4.747536 4.298141 4.956576 2.472072 0.000000 41 H 8.219123 8.789855 10.064649 7.332266 5.454990 42 H 11.095174 12.212070 13.878552 11.571021 9.507453 43 H 9.719646 11.124178 13.085638 11.528925 9.238486 44 H 5.985661 7.000155 8.945284 8.242292 6.075948 45 H 4.836560 5.447512 7.241179 6.598898 4.561426 46 H 5.816577 6.899038 8.475640 6.380692 4.040625 47 H 5.392974 7.007411 8.908419 7.556073 5.157878 48 H 6.714273 8.125812 9.936720 8.085683 5.700170 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950470 2.518452 0.000000 44 H 4.475964 5.984980 4.539076 0.000000 45 H 4.538478 7.176866 6.087652 1.771925 0.000000 46 H 3.518009 6.435815 6.082548 4.762065 4.411478 47 H 4.911850 6.909219 6.005731 4.906663 4.853120 48 H 3.563939 5.171969 4.573531 4.424031 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318988 0.0729724 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4732127747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4307563356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000406 -0.000064 0.000015 Rot= 1.000000 0.000001 0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2364 2245. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000557 0.000002452 0.000000771 2 9 0.000001009 0.000001475 0.000000860 3 9 -0.000000355 -0.000000841 -0.000001418 4 8 -0.000000382 -0.000001627 0.000000147 5 7 0.000002503 0.000001600 -0.000001061 6 7 0.000001622 -0.000001280 -0.000000860 7 7 0.000003094 0.000000173 -0.000000487 8 7 -0.000001337 -0.000000288 0.000002206 9 7 0.000000064 -0.000003053 -0.000001878 10 6 0.000001788 -0.000002912 0.000000316 11 6 0.000000206 -0.000003093 0.000000916 12 6 -0.000000397 -0.000001328 0.000001052 13 6 -0.000001041 0.000003468 -0.000001373 14 6 -0.000001164 0.000001157 0.000000500 15 6 -0.000000823 0.000002779 0.000001288 16 6 0.000001154 -0.000000374 0.000000376 17 6 -0.000000071 0.000001102 0.000000343 18 6 0.000001027 0.000001184 -0.000001222 19 6 0.000000028 -0.000002738 -0.000001359 20 6 0.000000513 -0.000000242 0.000000029 21 6 0.000000009 -0.000000347 -0.000001283 22 6 0.000002584 -0.000002028 -0.000000445 23 6 -0.000001167 -0.000001253 -0.000001147 24 6 -0.000000176 -0.000002239 0.000000197 25 6 -0.000001829 -0.000000207 -0.000000950 26 6 -0.000000933 -0.000000120 0.000000729 27 6 -0.000000531 0.000000143 -0.000001081 28 6 -0.000002650 0.000000095 0.000002084 29 6 -0.000000516 0.000000473 -0.000000641 30 6 -0.000000034 0.000001297 0.000000888 31 6 -0.000000556 0.000001288 0.000002287 32 1 0.000002552 -0.000002129 -0.000001253 33 1 0.000001693 0.000000040 0.000000194 34 1 -0.000000265 0.000000244 -0.000001054 35 1 -0.000000298 0.000002475 0.000000619 36 1 0.000000800 0.000001697 0.000001139 37 1 0.000001008 0.000000114 0.000000007 38 1 0.000001189 -0.000001204 -0.000000652 39 1 -0.000001279 -0.000002126 -0.000001380 40 1 -0.000001408 -0.000000877 -0.000000603 41 1 -0.000000910 -0.000000622 -0.000000833 42 1 -0.000001212 0.000000923 0.000000442 43 1 0.000000006 0.000001949 0.000001133 44 1 0.000002007 0.000001003 0.000000312 45 1 0.000001570 0.000000437 0.000000541 46 1 -0.000001994 0.000000200 -0.000000103 47 1 -0.000002519 0.000001651 0.000000807 48 1 -0.000002024 0.000001508 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003468 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001953 RMS 0.000000434 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -2.81D-09 DEPred=-2.93D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00037 0.00284 0.00311 0.00417 0.00875 Eigenvalues --- 0.00985 0.01032 0.01462 0.01583 0.01693 Eigenvalues --- 0.01840 0.01965 0.01991 0.02028 0.02141 Eigenvalues --- 0.02151 0.02168 0.02184 0.02205 0.02212 Eigenvalues --- 0.02229 0.02241 0.02251 0.02255 0.02277 Eigenvalues --- 0.02289 0.02384 0.02487 0.02516 0.02567 Eigenvalues --- 0.02800 0.03162 0.04393 0.04614 0.04761 Eigenvalues --- 0.05097 0.05192 0.05471 0.05568 0.05665 Eigenvalues --- 0.05756 0.06172 0.06527 0.07068 0.07472 Eigenvalues --- 0.08305 0.08444 0.09093 0.09308 0.12854 Eigenvalues --- 0.14110 0.14738 0.15297 0.15534 0.15705 Eigenvalues --- 0.15879 0.15956 0.15963 0.15991 0.16001 Eigenvalues --- 0.16014 0.16044 0.16301 0.16936 0.18435 Eigenvalues --- 0.18880 0.19612 0.20774 0.21574 0.22027 Eigenvalues --- 0.22479 0.22621 0.23246 0.23517 0.23780 Eigenvalues --- 0.24184 0.24685 0.24704 0.24929 0.25066 Eigenvalues --- 0.25260 0.25644 0.26266 0.26888 0.27450 Eigenvalues --- 0.29057 0.29689 0.30257 0.31133 0.32256 Eigenvalues --- 0.33595 0.34113 0.34410 0.34422 0.34607 Eigenvalues --- 0.34743 0.34907 0.35265 0.35460 0.35473 Eigenvalues --- 0.35504 0.35547 0.35576 0.35595 0.35766 Eigenvalues --- 0.35876 0.36072 0.36302 0.37457 0.37504 Eigenvalues --- 0.38997 0.40562 0.41371 0.42447 0.42961 Eigenvalues --- 0.43441 0.44642 0.45670 0.45832 0.46128 Eigenvalues --- 0.46419 0.46965 0.47585 0.48140 0.48701 Eigenvalues --- 0.49536 0.50518 0.51295 0.52073 0.52341 Eigenvalues --- 0.52850 0.53477 0.54940 0.56749 0.60364 Eigenvalues --- 0.66419 0.67786 1.27803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-9.13136570D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17967 0.04136 0.00968 -0.00863 0.77791 Iteration 1 RMS(Cart)= 0.00010940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 -0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 -0.00001 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00002 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 -0.00001 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56335 A2 1.86054 0.00000 0.00000 0.00001 0.00002 1.86055 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00002 0.00002 2.11310 A5 2.25544 0.00000 0.00000 -0.00002 -0.00002 2.25542 A6 1.78840 0.00000 0.00000 0.00001 0.00001 1.78841 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 -0.00001 -0.00001 2.00890 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90057 0.00000 -0.00001 -0.00001 -0.00002 1.90055 A17 1.86036 0.00000 0.00000 0.00001 0.00001 1.86037 A18 1.93138 0.00000 0.00000 -0.00001 -0.00002 1.93136 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 0.00000 0.00001 1.91350 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86968 A24 1.91499 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90810 0.00000 0.00000 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00001 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 -0.00001 0.00001 0.00000 2.14646 A41 2.15184 0.00000 0.00001 -0.00001 0.00000 2.15184 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00001 0.00000 2.24733 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09850 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 -0.00001 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00001 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00001 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00001 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00002 0.00001 3.14187 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12758 0.00000 0.00001 -0.00001 0.00000 3.12759 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26512 0.00000 -0.00003 0.00007 0.00003 1.26515 D6 -0.84827 0.00000 -0.00003 0.00007 0.00004 -0.84823 D7 -2.94934 0.00000 -0.00003 0.00007 0.00004 -2.94930 D8 0.00506 0.00000 0.00000 0.00001 0.00001 0.00507 D9 3.08669 0.00000 0.00000 0.00002 0.00002 3.08672 D10 -0.00605 0.00000 -0.00001 -0.00002 -0.00002 -0.00607 D11 -3.14006 0.00000 0.00000 -0.00002 -0.00002 -3.14008 D12 -3.08134 0.00000 -0.00001 -0.00003 -0.00003 -3.08137 D13 0.06783 0.00000 0.00000 -0.00003 -0.00003 0.06780 D14 -1.58222 0.00000 0.00001 0.00015 0.00017 -1.58206 D15 2.55934 0.00000 0.00002 0.00018 0.00020 2.55954 D16 0.51567 0.00000 0.00002 0.00017 0.00019 0.51586 D17 1.48643 0.00000 0.00001 0.00016 0.00018 1.48661 D18 -0.65519 0.00000 0.00002 0.00019 0.00021 -0.65498 D19 -2.69886 0.00000 0.00002 0.00018 0.00020 -2.69866 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D23 -3.13532 0.00000 0.00000 -0.00001 -0.00001 -3.13533 D24 0.00409 0.00000 0.00000 0.00001 0.00002 0.00411 D25 3.13775 0.00000 0.00000 0.00001 0.00002 3.13777 D26 -0.00854 0.00000 0.00000 -0.00001 -0.00001 -0.00855 D27 -3.13580 0.00000 -0.00001 0.00001 -0.00001 -3.13581 D28 0.01516 0.00000 0.00000 0.00001 0.00001 0.01517 D29 -3.13627 0.00000 -0.00001 -0.00001 -0.00002 -3.13629 D30 0.95310 0.00000 0.00002 -0.00001 0.00001 0.95312 D31 3.07521 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0.00000 -3.13846 D50 2.04352 0.00000 -0.00001 0.00003 0.00001 2.04353 D51 -1.06624 0.00000 0.00000 0.00001 0.00001 -1.06623 D52 -2.13098 0.00000 -0.00001 0.00003 0.00001 -2.13097 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00710 0.00000 0.00002 -0.00002 0.00000 1.00711 D55 3.10355 0.00000 0.00002 -0.00002 0.00000 3.10355 D56 -1.08916 0.00000 0.00002 -0.00002 0.00000 -1.08917 D57 -1.13149 0.00000 0.00002 -0.00002 0.00000 -1.13148 D58 0.96496 0.00000 0.00002 -0.00002 0.00000 0.96496 D59 3.05543 0.00000 0.00002 -0.00002 0.00000 3.05543 D60 3.08507 0.00000 0.00002 -0.00002 0.00000 3.08507 D61 -1.10167 0.00000 0.00002 -0.00002 0.00000 -1.10167 D62 0.98881 0.00000 0.00001 -0.00002 -0.00001 0.98880 D63 2.36972 0.00000 -0.00002 -0.00007 -0.00009 2.36963 D64 -0.78751 0.00000 0.00000 -0.00009 -0.00009 -0.78760 D65 -1.76450 0.00000 -0.00002 -0.00007 -0.00009 -1.76459 D66 1.36145 0.00000 0.00000 -0.00009 -0.00009 1.36136 D67 0.30969 0.00000 -0.00001 -0.00008 -0.00009 0.30960 D68 -2.84754 0.00000 0.00000 -0.00009 -0.00009 -2.84764 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00001 0.00002 0.00002 3.13764 D71 3.10447 0.00000 0.00000 -0.00001 0.00000 3.10446 D72 -0.02644 0.00000 0.00001 0.00001 0.00002 -0.02642 D73 2.83193 0.00000 -0.00001 0.00007 0.00007 2.83200 D74 -0.30742 0.00000 -0.00002 0.00007 0.00006 -0.30736 D75 -0.32083 0.00000 -0.00002 0.00006 0.00004 -0.32079 D76 2.82300 0.00000 -0.00002 0.00006 0.00003 2.82303 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 -0.00001 0.00000 -0.00001 -0.02748 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13628 0.00000 0.00001 0.00000 0.00001 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00001 -0.00121 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00001 0.00002 -3.14154 D94 0.00322 0.00000 0.00000 0.00000 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 -0.00001 0.00000 3.14078 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00001 -0.00003 -0.00002 -3.10971 D102 0.02724 0.00000 0.00001 -0.00002 -0.00001 0.02723 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02209 0.00000 -0.00001 0.00004 0.00003 -0.02206 D106 3.10877 0.00000 -0.00001 0.00002 0.00002 3.10879 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13277 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D110 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14042 0.00000 0.00000 -0.00001 0.00000 -3.14042 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13173 D122 0.00071 0.00000 0.00000 0.00000 -0.00001 0.00070 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-2.118269D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927949 6.677490 2 9 0 -2.006610 10.812474 2.835585 3 9 0 2.412489 9.468804 0.000257 4 8 0 1.073024 8.393453 4.471715 5 7 0 1.117122 11.170111 5.084222 6 7 0 2.152237 10.906932 5.913779 7 7 0 2.698748 12.551996 4.461786 8 7 0 -0.511442 7.358182 6.486325 9 7 0 3.789812 4.281411 11.978284 10 6 0 3.071499 11.760152 5.502032 11 6 0 1.463100 12.146179 4.227296 12 6 0 -0.104865 10.396270 5.145446 13 6 0 -0.064405 9.169086 4.193666 14 6 0 -1.365180 8.319602 4.372348 15 6 0 -1.373833 7.104390 3.433739 16 6 0 -1.499443 7.859467 5.800542 17 6 0 -2.209274 7.235776 8.040708 18 6 0 -0.890994 7.007083 7.765428 19 6 0 2.997801 4.743810 11.268215 20 6 0 0.109610 6.428800 8.681417 21 6 0 -0.108429 6.398214 10.064256 22 6 0 0.832793 5.843267 10.916328 23 6 0 2.017430 5.315794 10.389491 24 6 0 2.251158 5.348570 9.010390 25 6 0 1.300469 5.902351 8.167275 26 6 0 0.062724 9.652310 2.751560 27 6 0 1.188262 9.325189 1.997435 28 6 0 1.313644 9.799244 0.701822 29 6 0 0.353448 10.599833 0.105881 30 6 0 -0.775104 10.932329 0.846836 31 6 0 -0.898889 10.457682 2.141330 32 1 0 4.042849 11.817572 5.972567 33 1 0 0.793026 12.525740 3.469429 34 1 0 0.904180 7.946076 5.320598 35 1 0 -2.219720 8.957245 4.135988 36 1 0 -2.757807 7.022208 8.945931 37 1 0 -1.011568 6.825339 10.485937 38 1 0 0.658216 5.825070 11.985881 39 1 0 3.169813 4.940019 8.605207 40 1 0 1.475241 5.924025 7.098113 41 1 0 1.961466 8.705082 2.430511 42 1 0 0.485999 10.953226 -0.909392 43 1 0 -1.558343 11.555617 0.432384 44 1 0 -0.946319 11.045160 4.900925 45 1 0 -0.210068 10.061643 6.177791 46 1 0 -0.494762 6.482332 3.614904 47 1 0 -2.270528 6.503168 3.600140 48 1 0 -1.365065 7.426777 2.390160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.727981 5.419684 0.000000 4 O 4.649052 4.244141 4.790040 0.000000 5 N 5.471947 3.865485 5.515353 2.843754 0.000000 6 N 5.994146 5.174960 6.091443 3.092220 1.352366 7 N 7.660663 5.273601 5.430769 4.465037 2.190565 8 N 2.553173 5.243621 7.421130 2.764230 4.375947 9 N 9.348824 12.642873 13.125517 8.979888 10.105719 10 C 7.269396 5.813366 5.996174 4.048470 2.083819 11 C 6.607015 3.969196 5.092890 3.780854 1.344148 12 C 4.096386 3.020814 5.802606 2.419218 1.447698 13 C 4.035561 2.883968 4.879499 1.404515 2.488613 14 C 2.848942 2.997913 5.891233 2.441346 3.846295 15 C 3.717724 3.808947 5.631651 2.954012 5.045695 16 C 1.733225 4.215263 7.178892 2.944234 4.280174 17 C 1.717992 6.318793 9.539181 4.985119 5.940094 18 C 2.539589 6.326844 8.790389 4.077736 5.343425 19 C 8.191563 11.531785 12.232540 7.950916 9.114607 20 C 3.986049 7.607151 9.481952 4.744430 6.036135 21 C 4.704285 8.680004 10.819779 6.054198 7.005263 22 C 6.078600 9.902203 11.610364 6.934997 7.903769 23 C 6.760582 10.171917 11.195524 6.736762 7.951696 24 C 6.292496 9.279604 9.908826 5.590964 7.112747 25 C 4.975472 7.966995 8.980888 4.462564 6.106400 26 C 5.265268 2.373855 3.622808 2.358890 2.976035 27 C 6.429395 3.622392 2.346929 2.646408 3.596811 28 C 7.599768 4.074760 1.344933 4.030663 4.596012 29 C 7.843653 3.614744 2.351603 4.944331 5.068756 30 C 6.923969 2.342242 3.608234 4.795959 4.646773 31 C 5.600097 1.354590 4.065378 3.685130 3.637646 32 H 8.070162 6.888166 6.621425 4.774621 3.125418 33 H 6.764939 3.342904 4.899252 4.261312 2.133149 34 H 4.126564 4.781656 5.735828 0.974298 3.239694 35 H 2.848940 2.275596 6.230836 3.357490 4.114661 36 H 2.453863 7.229574 10.618045 6.047660 6.865346 37 H 4.432335 8.684195 11.342908 6.555560 7.251682 38 H 6.777284 10.756552 12.649484 7.951813 8.741450 39 H 7.114953 9.724691 9.753389 5.780007 7.444791 40 H 4.914946 7.361342 7.988958 3.627370 5.630757 41 H 6.571626 4.511188 2.587050 2.247878 3.719067 42 H 8.877818 4.500863 2.596600 5.987767 6.030652 43 H 7.363370 2.555108 4.506555 5.765377 5.380179 44 H 4.130567 2.333236 6.146791 3.360584 2.075331 45 H 3.542086 3.868030 6.737299 2.709221 2.045979 46 H 4.208303 4.652220 5.516955 2.616192 5.170332 47 H 3.467257 4.384554 6.609448 3.938548 5.954748 48 H 4.613258 3.474612 4.914410 3.348376 5.237535 6 7 8 9 10 6 N 0.000000 7 N 2.261238 0.000000 8 N 4.473994 6.432712 0.000000 9 N 9.130027 11.229014 7.624232 0.000000 10 C 1.320061 1.359439 5.760524 9.919142 0.000000 11 C 2.203377 1.321552 5.650393 11.284768 2.088280 12 C 2.438365 3.602054 3.345630 9.962313 3.475142 13 C 3.300363 4.376184 2.955588 9.967178 4.273094 14 C 4.630606 5.868277 2.474287 10.036493 5.726926 15 C 5.748312 6.878896 3.182202 10.375051 6.761281 16 C 4.757587 6.437151 1.302970 8.884998 6.016474 17 C 6.084735 8.072148 2.305152 7.760271 7.402798 18 C 5.281920 7.385551 1.379650 6.862025 6.589079 19 C 8.207864 10.362658 6.481991 1.159867 9.082034 20 C 5.646753 7.874164 2.463308 5.387439 6.877833 21 C 6.531892 8.782765 3.726332 4.831215 7.725037 22 C 7.239276 9.494732 4.871022 3.508719 8.326819 23 C 7.163170 9.378940 5.079493 2.595294 8.156474 24 C 6.363503 8.531089 4.247517 3.509228 7.354584 25 C 5.554240 7.739743 2.868460 4.831983 6.674870 26 C 3.992464 4.275708 4.420538 11.307970 4.589207 27 C 4.332310 4.332075 5.187316 11.481511 4.664528 28 C 5.393951 4.861428 6.538363 12.795956 5.475146 29 C 6.087826 5.318391 7.208772 13.881102 6.152445 30 C 5.851828 5.268665 6.681907 13.747084 6.095285 31 C 4.872635 4.765885 5.351262 12.525810 5.362344 32 H 2.099317 2.151382 6.394659 9.639833 1.080843 33 H 3.231539 2.148776 6.124292 12.220896 3.147863 34 H 3.267442 5.017224 1.925753 8.129048 4.390599 35 H 5.106450 6.100795 3.316519 10.930668 6.141608 36 H 6.956548 8.969956 3.347939 7.718707 8.263737 37 H 6.897369 9.102277 4.065826 5.634884 8.115610 38 H 8.057781 10.296956 5.827834 3.491394 9.115340 39 H 6.624447 8.679403 4.887618 3.492250 7.493569 40 H 5.166269 7.237209 2.525470 5.645484 6.257467 41 H 4.125250 4.412302 4.937513 10.680434 4.472121 42 H 7.023828 6.025104 8.283469 14.883564 6.960050 43 H 6.650932 5.945728 7.440743 14.656897 6.868668 44 H 3.262826 3.968616 4.036882 10.875121 4.124973 45 H 2.522836 4.196159 2.737648 9.113497 3.756363 46 H 5.645220 6.910610 3.002074 9.651308 6.643406 47 H 6.656344 7.875561 3.486473 10.576257 7.732420 48 H 6.074438 6.861056 4.184728 11.331293 6.938659 11 12 13 14 15 11 C 0.000000 12 C 2.522637 0.000000 13 C 3.346265 1.553546 0.000000 14 C 4.760557 2.549240 1.563831 0.000000 15 C 5.839312 3.921313 2.560285 1.535513 0.000000 16 C 5.443131 2.968059 2.521208 1.506483 2.487504 17 C 7.220839 4.774915 4.810186 3.917147 4.683950 18 C 6.668616 4.355329 4.256171 3.668862 4.359602 19 C 10.330775 8.891858 8.888724 8.909258 9.276990 20 C 7.372894 5.318826 5.261118 4.931350 5.495012 21 C 8.341398 6.338703 6.491802 6.137505 6.787023 22 C 9.212336 7.410271 7.553821 7.333961 7.902453 23 C 9.215970 7.603643 7.587499 7.528009 7.942432 24 C 8.349042 6.779964 6.569551 6.589109 6.879135 25 C 7.384800 5.594795 5.322030 5.229748 5.568048 26 C 3.218421 2.512420 1.526217 2.538105 3.003491 27 C 3.606355 3.567824 2.533174 3.629254 3.682289 28 C 4.237854 4.702596 3.806454 4.778933 4.684885 29 C 4.539666 5.064455 4.351048 5.133797 5.126037 30 C 4.232080 4.383450 3.849077 4.427615 4.658719 31 C 3.575090 3.107887 2.562992 3.125101 3.624978 32 H 3.131941 4.461811 5.200817 6.636510 7.615784 33 H 1.080476 2.854800 3.539327 4.812974 5.838458 34 H 4.375908 2.655617 1.924548 2.487709 3.075389 35 H 4.872453 2.749984 2.166469 1.092105 2.154472 36 H 8.144732 5.732895 5.869201 4.953817 5.683871 37 H 8.579389 6.488028 6.781073 6.303478 7.067008 38 H 10.039915 8.262549 8.510184 8.263335 8.882849 39 H 8.602774 7.243213 6.914251 7.064335 7.216183 40 H 6.852514 5.129388 4.619171 4.608315 4.789376 41 H 3.913815 3.807980 2.725466 3.871162 3.833132 42 H 5.363154 6.109041 5.433903 6.185436 6.093874 43 H 4.886639 5.066521 4.698364 5.102198 5.371741 44 H 2.733372 1.090364 2.190352 2.807758 4.226709 45 H 3.308960 1.090312 2.180511 2.761995 4.198752 46 H 6.023903 4.220603 2.781873 2.169541 1.092036 47 H 6.795357 4.715327 3.510893 2.171495 1.092345 48 H 5.800547 4.242358 2.824888 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734854 6.613647 5.702162 0.000000 20 C 3.596568 2.537507 1.474671 4.227572 0.000000 21 C 4.716930 3.034766 2.503545 3.719575 1.400256 22 C 5.972909 4.411625 3.775457 2.453547 2.420881 23 C 6.316417 5.202705 4.266743 1.435427 2.792145 24 C 5.538477 4.939360 3.764799 2.453770 2.421022 25 C 4.155868 3.756640 2.486850 3.720078 1.399870 26 C 3.866646 6.243133 5.748537 10.258726 6.749550 27 C 4.882185 7.240860 6.554896 10.498135 7.363979 28 C 6.137846 8.534728 7.908927 11.833954 8.745487 29 C 6.585740 8.991435 8.551324 12.879569 9.539224 30 C 5.874212 8.214204 7.955370 12.694004 9.079932 31 C 4.527828 6.848391 6.598271 11.451313 7.747368 32 H 6.812723 8.022413 7.120249 8.897984 7.200493 33 H 5.697685 7.608819 7.193546 11.235682 8.050128 34 H 2.452601 4.194893 3.175145 7.071909 3.772078 35 H 2.120061 4.267366 4.329143 9.790007 5.699100 36 H 3.489692 1.079781 2.208802 6.611439 2.940099 37 H 4.822900 2.753562 2.729238 4.584732 2.161151 38 H 6.859495 5.077103 4.648594 2.675411 3.403665 39 H 6.179909 5.875690 4.633372 2.675761 3.403986 40 H 3.778673 4.023037 2.686520 4.593566 2.150953 41 H 4.904087 7.143406 6.283396 9.740158 6.905408 42 H 7.650918 10.059236 9.629156 13.898205 10.611113 43 H 6.517831 8.773331 8.654943 13.585816 9.854586 44 H 3.356174 5.095557 4.951212 9.788027 6.059529 45 H 2.579609 3.931006 3.509214 8.030080 4.423560 46 H 2.771804 4.805723 4.202286 8.590322 5.102714 47 H 2.697385 4.501012 4.416635 9.468369 5.611592 48 H 3.440347 5.716456 5.412430 10.249526 6.538390 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399696 0.000000 24 C 2.789271 2.426743 1.399151 0.000000 25 C 2.414417 2.789176 2.407556 1.386118 0.000000 26 C 8.005870 9.042413 8.998013 7.904705 6.702550 27 C 8.678836 9.581064 9.337525 8.131714 7.056581 28 C 10.062031 10.964356 10.698018 9.472050 8.421338 29 C 10.818325 11.820340 11.680862 10.510344 9.378126 30 C 10.293857 11.396427 11.419544 10.343125 9.121267 31 C 8.937386 10.064400 10.147714 9.121941 7.867671 32 H 7.958923 8.392707 8.116936 7.367937 6.879478 33 H 9.047151 10.005665 10.068255 9.183690 8.136126 34 H 5.091516 5.978218 5.818194 4.709134 3.526673 35 H 6.793420 8.061495 8.385697 7.534658 6.162418 36 H 2.942656 4.262015 5.272438 5.281567 4.281354 37 H 1.084394 2.133393 3.385684 3.873430 3.402002 38 H 2.146831 1.083860 2.157610 3.408528 3.873011 39 H 3.873245 3.408636 2.157050 1.083981 2.147629 40 H 3.395713 3.872728 3.390735 2.142428 1.083569 41 H 8.238941 9.026237 8.650767 7.392218 6.418931 42 H 11.896320 12.887187 12.719697 11.529528 10.419241 43 H 11.021525 12.176270 12.282733 11.252640 9.998038 44 H 6.996867 8.149233 8.469581 7.717687 6.493503 45 H 5.341877 6.429306 6.724823 6.024475 4.851750 46 H 6.461460 7.448596 7.318945 6.159282 4.927811 47 H 6.816925 7.974501 8.117372 7.144896 5.828527 48 H 7.844031 8.946151 8.937943 7.824542 6.542477 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385302 0.000000 29 C 2.825232 2.428911 1.384942 0.000000 30 C 2.443027 2.785962 2.380710 1.390394 0.000000 31 C 1.394886 2.378960 2.720483 2.394077 1.384315 32 H 5.559194 5.492022 6.269207 7.036517 7.090095 33 H 3.050456 3.544927 3.919754 3.900744 3.446155 34 H 3.196755 3.609165 4.993495 5.876989 5.634914 35 H 2.758497 4.040190 4.998711 5.055793 4.099560 36 H 7.296785 8.316056 9.604893 10.031240 9.209533 37 H 8.304605 9.118288 10.487117 11.129044 10.480246 38 H 10.013744 10.597209 11.981387 12.807249 12.337619 39 H 8.131720 8.174283 9.461550 10.592636 10.567047 40 H 5.898121 6.137360 7.480373 8.486041 8.320194 41 H 2.146050 1.081634 2.145980 3.402897 3.867489 42 H 3.908211 3.404896 2.147715 1.083161 2.162210 43 H 3.410134 3.868855 3.377241 2.162192 1.083384 44 H 2.752812 3.993118 4.928713 4.988001 4.059272 45 H 3.461363 4.469124 5.690061 6.121706 5.431063 46 H 3.332403 3.678398 4.770564 5.475994 5.248168 47 H 4.010143 4.742963 5.666627 5.989804 5.425352 48 H 2.668743 3.205883 3.956586 4.270773 3.875410 31 32 33 34 35 31 C 0.000000 32 H 6.399098 0.000000 33 H 2.983838 4.162758 0.000000 34 H 4.434747 5.026408 4.940902 0.000000 35 H 2.823927 7.125605 4.717531 3.490633 0.000000 36 H 7.846060 8.836590 8.537527 5.235143 5.212433 37 H 9.101598 8.416652 9.218597 5.621998 6.806358 38 H 10.990945 9.139242 10.837302 6.998940 8.928262 39 H 9.422349 7.415775 9.464064 4.995811 8.072118 40 H 7.124622 6.526359 7.564087 2.752155 5.623819 41 H 3.367026 5.154212 4.128199 3.169629 4.522670 42 H 3.386795 7.794847 4.662740 6.930412 6.063061 43 H 2.135611 7.882614 3.961530 6.556481 4.572268 44 H 2.821834 5.161088 2.695667 3.633841 2.562434 45 H 4.113921 4.605725 3.796472 2.540069 3.070400 46 H 4.258891 7.390079 6.180804 2.647447 3.061405 47 H 4.432573 8.586619 6.758241 3.888538 2.512411 48 H 3.076626 7.833151 5.641065 3.742542 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726907 2.457346 0.000000 39 H 6.291922 4.957371 4.303532 0.000000 40 H 4.747539 4.298131 4.956571 2.472079 0.000000 41 H 8.219142 8.789894 10.064691 7.332303 5.455016 42 H 11.095160 12.212112 13.878606 11.571046 9.507449 43 H 9.719619 11.124227 13.085702 11.528948 9.238474 44 H 5.985625 7.000250 8.945416 8.242390 6.075986 45 H 4.836500 5.447585 7.241296 6.599013 4.561484 46 H 5.816587 6.898973 8.475530 6.380514 4.040465 47 H 5.392988 7.007351 8.908311 7.555887 5.157713 48 H 6.714279 8.125780 9.936649 8.085536 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950467 2.518447 0.000000 44 H 4.475949 5.984963 4.539053 0.000000 45 H 4.538493 7.176879 6.087652 1.771937 0.000000 46 H 3.518019 6.435840 6.082586 4.762053 4.411451 47 H 4.911846 6.909221 6.005758 4.906655 4.853094 48 H 3.563917 5.171975 4.573573 4.424025 4.756332 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774655 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729709 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4694554418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4269992600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000140 0.000032 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3430 1990. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2857 881. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001750 0.000003247 0.000000837 2 9 0.000000747 0.000000157 0.000000576 3 9 -0.000000978 -0.000000560 -0.000000645 4 8 0.000001043 -0.000001661 -0.000001981 5 7 0.000005292 0.000000607 -0.000001677 6 7 0.000000617 -0.000001647 0.000003649 7 7 0.000002882 -0.000001755 -0.000002647 8 7 -0.000000239 0.000001987 0.000000710 9 7 0.000001488 -0.000003303 -0.000000657 10 6 -0.000002184 -0.000002336 -0.000001983 11 6 0.000002456 0.000001883 -0.000000711 12 6 0.000000767 0.000001304 0.000001748 13 6 -0.000000673 -0.000001881 0.000001355 14 6 -0.000001742 0.000002836 -0.000000127 15 6 -0.000002743 -0.000000159 -0.000001299 16 6 -0.000000205 0.000000900 0.000000587 17 6 0.000001555 0.000001412 -0.000000910 18 6 0.000000286 -0.000001291 0.000001271 19 6 -0.000003159 -0.000002493 -0.000004091 20 6 -0.000000827 0.000000556 -0.000000058 21 6 0.000000167 0.000000012 0.000001175 22 6 -0.000000969 -0.000000514 0.000000897 23 6 0.000001659 -0.000001587 -0.000000313 24 6 0.000000484 -0.000001329 -0.000003037 25 6 0.000001377 -0.000002578 -0.000001208 26 6 -0.000000947 0.000000808 -0.000000182 27 6 -0.000002078 -0.000000488 0.000000451 28 6 0.000000377 -0.000000167 -0.000000936 29 6 -0.000002698 0.000000631 0.000000462 30 6 -0.000000656 0.000001710 0.000001130 31 6 0.000000748 0.000002558 0.000001393 32 1 0.000001754 -0.000002805 -0.000000821 33 1 0.000001562 0.000000232 0.000000878 34 1 -0.000001235 0.000000603 0.000000524 35 1 -0.000000316 0.000002033 0.000001756 36 1 0.000000719 0.000001632 0.000000858 37 1 0.000001156 -0.000000217 0.000000526 38 1 0.000000478 -0.000000969 -0.000000309 39 1 -0.000000773 -0.000002451 -0.000001969 40 1 -0.000000648 -0.000001429 -0.000000004 41 1 -0.000000694 -0.000001143 -0.000000360 42 1 -0.000000727 0.000000909 -0.000000027 43 1 0.000000061 0.000001958 0.000001367 44 1 0.000002713 0.000000109 0.000003025 45 1 0.000001006 0.000000396 0.000000210 46 1 -0.000001887 0.000000531 0.000000077 47 1 -0.000001303 0.000002488 0.000000312 48 1 -0.000001963 0.000001264 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005292 RMS 0.000001571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003134 RMS 0.000000844 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 7.45D-10 DEPred=-2.12D-10 R=-3.52D+00 Trust test=-3.52D+00 RLast= 5.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00104 0.00264 0.00310 0.00522 0.00841 Eigenvalues --- 0.00927 0.01038 0.01466 0.01531 0.01657 Eigenvalues --- 0.01840 0.01920 0.02003 0.02041 0.02123 Eigenvalues --- 0.02150 0.02173 0.02198 0.02204 0.02212 Eigenvalues --- 0.02229 0.02239 0.02249 0.02256 0.02275 Eigenvalues --- 0.02307 0.02361 0.02478 0.02528 0.02543 Eigenvalues --- 0.02673 0.03185 0.04394 0.04534 0.04863 Eigenvalues --- 0.05066 0.05123 0.05387 0.05565 0.05634 Eigenvalues --- 0.05897 0.06013 0.06499 0.06976 0.07394 Eigenvalues --- 0.08350 0.08419 0.09122 0.09285 0.12760 Eigenvalues --- 0.14128 0.14770 0.15359 0.15530 0.15695 Eigenvalues --- 0.15895 0.15965 0.15977 0.15998 0.16008 Eigenvalues --- 0.16019 0.16042 0.16317 0.17010 0.18387 Eigenvalues --- 0.18860 0.19517 0.20587 0.21682 0.22034 Eigenvalues --- 0.22544 0.22622 0.23252 0.23369 0.23867 Eigenvalues --- 0.24026 0.24214 0.24689 0.24880 0.25020 Eigenvalues --- 0.25183 0.25597 0.26408 0.27044 0.27299 Eigenvalues --- 0.28928 0.30015 0.30387 0.31210 0.32281 Eigenvalues --- 0.33667 0.34267 0.34395 0.34577 0.34626 Eigenvalues --- 0.34765 0.34971 0.35286 0.35489 0.35494 Eigenvalues --- 0.35512 0.35551 0.35592 0.35601 0.35749 Eigenvalues --- 0.36063 0.36154 0.36679 0.37496 0.37733 Eigenvalues --- 0.38950 0.40768 0.41306 0.42427 0.42888 Eigenvalues --- 0.43368 0.44349 0.45507 0.45805 0.46094 Eigenvalues --- 0.46757 0.47050 0.47621 0.48077 0.48203 Eigenvalues --- 0.49375 0.50280 0.51087 0.51485 0.52093 Eigenvalues --- 0.52808 0.53476 0.55037 0.56794 0.60311 Eigenvalues --- 0.66377 0.69061 1.27995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-3.88447173D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.16371 0.78530 0.02516 0.00929 0.01655 Iteration 1 RMS(Cart)= 0.00008286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00001 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00001 -0.00001 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00001 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11310 0.00000 -0.00002 0.00000 -0.00002 2.11308 A5 2.25542 0.00000 0.00002 0.00000 0.00002 2.25544 A6 1.78841 0.00000 0.00000 0.00000 -0.00001 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00001 0.00000 0.00001 2.00890 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90055 0.00000 0.00002 -0.00001 0.00001 1.90056 A17 1.86037 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93136 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00001 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92289 0.00000 -0.00001 0.00001 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 -0.00001 -0.00001 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0.00002 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-9.148068D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927832 6.677455 2 9 0 -2.006631 10.812452 2.835601 3 9 0 2.412506 9.468881 0.000284 4 8 0 1.072991 8.393393 4.471690 5 7 0 1.117142 11.170056 5.084225 6 7 0 2.152197 10.906936 5.913875 7 7 0 2.698839 12.551837 4.461738 8 7 0 -0.511449 7.358176 6.486306 9 7 0 3.789861 4.281578 11.978332 10 6 0 3.071503 11.760087 5.502088 11 6 0 1.463191 12.146035 4.227223 12 6 0 -0.104854 10.396227 5.145466 13 6 0 -0.064427 9.169054 4.193662 14 6 0 -1.365221 8.319598 4.372335 15 6 0 -1.373931 7.104422 3.433674 16 6 0 -1.499467 7.859423 5.800520 17 6 0 -2.209290 7.235671 8.040667 18 6 0 -0.890997 7.007039 7.765401 19 6 0 2.997838 4.743934 11.268248 20 6 0 0.109622 6.428801 8.681404 21 6 0 -0.108416 6.398255 10.064245 22 6 0 0.832815 5.843351 10.916334 23 6 0 2.017462 5.315883 10.389510 24 6 0 2.251193 5.348620 9.010406 25 6 0 1.300492 5.902354 8.167276 26 6 0 0.062708 9.652304 2.751565 27 6 0 1.188250 9.325198 1.997441 28 6 0 1.313652 9.799299 0.701846 29 6 0 0.353464 10.599914 0.105923 30 6 0 -0.775094 10.932392 0.846876 31 6 0 -0.898896 10.457699 2.141352 32 1 0 4.042826 11.817527 5.972675 33 1 0 0.793165 12.525545 3.469288 34 1 0 0.904156 7.946050 5.320594 35 1 0 -2.219749 8.957274 4.136023 36 1 0 -2.757818 7.022069 8.945884 37 1 0 -1.011563 6.825374 10.485914 38 1 0 0.658236 5.825181 11.985887 39 1 0 3.169853 4.940069 8.605233 40 1 0 1.475263 5.923993 7.098113 41 1 0 1.961447 8.705073 2.430506 42 1 0 0.486031 10.953346 -0.909336 43 1 0 -1.558326 11.555698 0.432438 44 1 0 -0.946314 11.045124 4.900997 45 1 0 -0.210023 10.061581 6.177808 46 1 0 -0.494882 6.482322 3.614807 47 1 0 -2.270647 6.503230 3.600057 48 1 0 -1.365159 7.426848 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649057 4.244138 4.790036 0.000000 5 N 5.472015 3.865507 5.515289 2.843766 0.000000 6 N 5.994187 5.174992 6.091495 3.092326 1.352365 7 N 7.660735 5.273635 5.430577 4.464989 2.190565 8 N 2.553177 5.243590 7.421123 2.764200 4.375907 9 N 9.348824 12.642830 13.125504 8.979871 10.105606 10 C 7.269443 5.813399 5.996144 4.048505 2.083812 11 C 6.607097 3.969221 5.092677 3.780785 1.344149 12 C 4.096444 3.020840 5.802583 2.419223 1.447700 13 C 4.035578 2.883963 4.879499 1.404518 2.488617 14 C 2.848937 2.997879 5.891256 2.441352 3.846300 15 C 3.717691 3.808869 5.631690 2.954040 5.045705 16 C 1.733228 4.215250 7.178901 2.944224 4.280188 17 C 1.717993 6.318793 9.539181 4.985107 5.940125 18 C 2.539594 6.326826 8.790383 4.077715 5.343410 19 C 8.191562 11.531745 12.232528 7.950898 9.114505 20 C 3.986055 7.607124 9.481941 4.744407 6.036083 21 C 4.704283 8.679956 10.819755 6.054169 7.005189 22 C 6.078598 9.902154 11.610342 6.934972 7.903678 23 C 6.760584 10.171879 11.195511 6.736741 7.951601 24 C 6.292507 9.279587 9.908827 5.590951 7.112670 25 C 4.975486 7.966986 8.980893 4.462553 6.106349 26 C 5.265286 2.373851 3.622809 2.358889 2.976022 27 C 6.429408 3.622389 2.346930 2.646404 3.596776 28 C 7.599789 4.074760 1.344933 4.030660 4.595959 29 C 7.843678 3.614742 2.351606 4.944328 5.068703 30 C 6.923998 2.342241 3.608237 4.795958 4.646737 31 C 5.600122 1.354588 4.065380 3.685129 3.637632 32 H 8.070196 6.888203 6.621445 4.774680 3.125411 33 H 6.765034 3.342919 4.898923 4.261196 2.133151 34 H 4.126567 4.781645 5.735837 0.974299 3.239668 35 H 2.848932 2.275566 6.230880 3.357496 4.114649 36 H 2.453864 7.229581 10.618046 6.047648 6.865386 37 H 4.432328 8.684137 11.342875 6.555528 7.251613 38 H 6.777278 10.756492 12.649455 7.951786 8.741352 39 H 7.114967 9.724686 9.753403 5.780005 7.444721 40 H 4.914970 7.361360 7.988983 3.627377 5.630735 41 H 6.571633 4.511185 2.587052 2.247872 3.719035 42 H 8.877847 4.500863 2.596603 5.987764 6.030591 43 H 7.363401 2.555109 4.506558 5.765376 5.380146 44 H 4.130603 2.333296 6.146804 3.360592 2.075339 45 H 3.542176 3.868068 6.737266 2.709209 2.045973 46 H 4.208262 4.652158 5.516994 2.616233 5.170364 47 H 3.467209 4.384460 6.609491 3.938576 5.954757 48 H 4.613234 3.474516 4.914459 3.348400 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473968 6.432646 0.000000 9 N 9.129894 11.228833 7.624243 0.000000 10 C 1.320060 1.359439 5.760473 9.918966 0.000000 11 C 2.203381 1.321552 5.650332 11.284625 2.088278 12 C 2.438351 3.602059 3.345583 9.962219 3.475131 13 C 3.300423 4.376154 2.955558 9.967148 4.273112 14 C 4.630648 5.868255 2.474295 10.036517 5.726939 15 C 5.748399 6.878858 3.182268 10.375181 6.761319 16 C 4.757608 6.437146 1.302970 8.885006 6.016478 17 C 6.084736 8.072180 2.305148 7.760264 7.402804 18 C 5.281891 7.385519 1.379651 6.862023 6.589040 19 C 8.207741 10.362496 6.482000 1.159868 9.081874 20 C 5.646683 7.874084 2.463315 5.387436 6.877747 21 C 6.531780 8.782672 3.726329 4.831213 7.724921 22 C 7.239148 9.494611 4.871025 3.508717 8.326677 23 C 7.163054 9.378794 5.079503 2.595292 8.156326 24 C 6.363425 8.530949 4.247538 3.509226 7.354462 25 C 5.554193 7.739638 2.868485 4.831980 6.674784 26 C 3.992527 4.275649 4.420517 11.307944 4.589224 27 C 4.332383 4.331955 5.187299 11.481493 4.664534 28 C 5.394003 4.861275 6.538353 12.795937 5.475131 29 C 6.087857 5.318262 7.208761 13.881077 6.152425 30 C 5.851851 5.268590 6.681893 13.747053 6.095276 31 C 4.872670 4.765847 5.351242 12.525778 5.362353 32 H 2.099312 2.151382 6.394611 9.639629 1.080843 33 H 3.231543 2.148776 6.124224 12.220762 3.147860 34 H 3.267482 5.017150 1.925726 8.129030 4.390582 35 H 5.106453 6.100777 3.316510 10.930662 6.141599 36 H 6.956546 8.970006 3.347934 7.718688 8.263748 37 H 6.897251 9.102206 4.065816 5.634881 8.115500 38 H 8.057636 10.296833 5.827832 3.491395 9.115186 39 H 6.624390 8.679252 4.887646 3.492251 7.493453 40 H 5.166274 7.237122 2.525513 5.645478 6.257418 41 H 4.125342 4.412170 4.937495 10.680421 4.472131 42 H 7.023849 6.024958 8.283461 14.883540 6.960018 43 H 6.650942 5.945671 7.440730 14.656862 6.868656 44 H 3.262789 3.968661 4.036818 10.874998 4.124965 45 H 2.522770 4.196158 2.737595 9.113374 3.756319 46 H 5.645348 6.910583 3.002150 9.651469 6.643474 47 H 6.656420 7.875527 3.486567 10.576436 7.732453 48 H 6.074517 6.860994 4.184781 11.331418 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346215 1.553551 0.000000 14 C 4.760524 2.549244 1.563830 0.000000 15 C 5.839249 3.921323 2.560290 1.535517 0.000000 16 C 5.443128 2.968066 2.521203 1.506484 2.487518 17 C 7.220883 4.774930 4.810182 3.917143 4.683955 18 C 6.668596 4.355304 4.256154 3.668869 4.359652 19 C 10.330647 8.891770 8.888696 8.909280 9.277112 20 C 7.372831 5.318771 5.261094 4.931364 5.495094 21 C 8.341327 6.338626 6.491764 6.137504 6.787096 22 C 9.212242 7.410184 7.553784 7.333968 7.902545 23 C 9.215854 7.603560 7.587471 7.528031 7.942548 24 C 8.348930 6.779901 6.569538 6.589147 6.879266 25 C 7.384716 5.594750 5.322024 5.229787 5.568167 26 C 3.218325 2.512422 1.526217 2.538106 3.003482 27 C 3.606195 3.567813 2.533174 3.629266 3.682307 28 C 4.237666 4.702578 3.806454 4.778950 4.684907 29 C 4.539504 5.064439 4.351046 5.133808 5.126040 30 C 4.231973 4.383443 3.849076 4.427618 4.658699 31 C 3.575023 3.107891 2.562991 3.125095 3.624944 32 H 3.131939 4.461795 5.200849 6.636533 7.615848 33 H 1.080476 2.854821 3.539240 4.812911 5.838334 34 H 4.375826 2.655587 1.924543 2.487731 3.075465 35 H 4.872428 2.749972 2.166469 1.092105 2.154476 36 H 8.144796 5.732917 5.869200 4.953813 5.683870 37 H 8.579339 6.487951 6.781028 6.303462 7.067056 38 H 10.039822 8.262453 8.510141 8.263333 8.882934 39 H 8.602652 7.243160 6.914249 7.064386 7.216330 40 H 6.852442 5.129375 4.619189 4.608378 4.789513 41 H 3.913652 3.807967 2.725465 3.871177 3.833167 42 H 5.362982 6.109022 5.433901 6.185451 6.093882 43 H 4.886558 5.066516 4.698362 5.102197 5.371710 44 H 2.733439 1.090361 2.190363 2.807750 4.226704 45 H 3.308983 1.090311 2.180513 2.762014 4.198779 46 H 6.023848 4.220628 2.781887 2.169545 1.092037 47 H 6.795302 4.715334 3.510896 2.171498 1.092344 48 H 5.800455 4.242357 2.824889 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734861 6.613639 5.702159 0.000000 20 C 3.596573 2.537506 1.474673 4.227568 0.000000 21 C 4.716926 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453545 2.420882 23 C 6.316424 5.202700 4.266743 1.435424 2.792144 24 C 5.538497 4.939359 3.764804 2.453768 2.421024 25 C 4.155890 3.756639 2.486857 3.720074 1.399873 26 C 3.866644 6.243131 5.748524 10.258702 6.749530 27 C 4.882185 7.240855 6.554883 10.498116 7.363961 28 C 6.137853 8.534730 7.908919 11.833937 8.745473 29 C 6.585748 8.991440 8.551318 12.879546 9.539210 30 C 5.874218 8.214212 7.955363 12.693975 9.079916 31 C 4.527829 6.848395 6.598261 11.451283 7.747349 32 H 6.812726 8.022404 7.120201 8.897798 7.200394 33 H 5.697675 7.608877 7.193531 11.235561 8.050073 34 H 2.452598 4.194876 3.175122 7.071891 3.772052 35 H 2.120055 4.267350 4.329132 9.790000 5.699091 36 H 3.489688 1.079781 2.208798 6.611419 2.940090 37 H 4.822886 2.753567 2.729237 4.584729 2.161153 38 H 6.859489 5.077101 4.648593 2.675414 3.403666 39 H 6.179935 5.875688 4.633378 2.675762 3.403989 40 H 3.778711 4.023038 2.686531 4.593560 2.150957 41 H 4.904084 7.143395 6.283379 9.740144 6.905389 42 H 7.650929 10.059245 9.629153 13.898183 10.611101 43 H 6.517838 8.773342 8.654939 13.585784 9.854570 44 H 3.356160 5.095544 4.951161 9.787912 6.059449 45 H 2.579634 3.931041 3.509188 8.029964 4.423490 46 H 2.771811 4.805722 4.202340 8.590474 5.102812 47 H 2.697409 4.501027 4.416712 9.468538 5.611712 48 H 3.440360 5.716462 5.412473 10.249642 6.538463 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005835 9.042380 8.997989 7.904697 6.702548 27 C 8.678806 9.581036 9.337506 8.131709 7.056580 28 C 10.062003 10.964328 10.698000 9.472048 8.421342 29 C 10.818292 11.820307 11.680840 10.510341 9.378131 30 C 10.293820 11.396389 11.419518 10.343120 9.121271 31 C 8.937348 10.064360 10.147686 9.121932 7.867670 32 H 7.958786 8.392539 8.116767 7.367803 6.879385 33 H 9.047098 10.005588 10.068148 9.183577 8.136039 34 H 5.091483 5.978189 5.818173 4.709125 3.526666 35 H 6.793389 8.061469 8.385690 7.534674 6.162438 36 H 2.942653 4.262007 5.272422 5.281552 4.281340 37 H 1.084394 2.133392 3.385683 3.873436 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147629 40 H 3.395718 3.872731 3.390732 2.142424 1.083569 41 H 8.238914 9.026214 8.650751 7.392213 6.418927 42 H 11.896289 12.887155 12.719676 11.529528 10.419248 43 H 11.021486 12.176228 12.282704 11.252634 9.998042 44 H 6.996756 8.149112 8.469472 7.717606 6.493443 45 H 5.341786 6.429200 6.724714 6.024383 4.851681 46 H 6.461553 7.448715 7.319088 6.159439 4.927951 47 H 6.817037 7.974636 8.117533 7.145071 5.828685 48 H 7.844094 8.946234 8.938051 7.824666 6.542588 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384314 32 H 5.559234 5.492067 6.269233 7.036530 7.090108 33 H 3.050281 3.544665 3.919446 3.900463 3.445957 34 H 3.196755 3.609169 4.993501 5.876993 5.634915 35 H 2.758514 4.040218 4.998750 5.055828 4.099585 36 H 7.296786 8.316052 9.604897 10.031249 9.209546 37 H 8.304562 9.118250 10.487080 11.129001 10.480199 38 H 10.013702 10.597174 11.981352 12.807206 12.337569 39 H 8.131725 8.174291 9.461561 10.592647 10.567055 40 H 5.898144 6.137380 7.480399 8.486071 8.320224 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752841 3.993138 4.928732 4.988022 4.059300 45 H 3.461362 4.469105 5.690038 6.121691 5.431063 46 H 3.332398 3.678417 4.770585 5.475996 5.248150 47 H 4.010131 4.742979 5.666648 5.989804 5.425325 48 H 2.668728 3.205904 3.956612 4.270774 3.875380 31 32 33 34 35 31 C 0.000000 32 H 6.399124 0.000000 33 H 2.983701 4.162755 0.000000 34 H 4.434745 5.026410 4.940792 0.000000 35 H 2.823940 7.125601 4.717494 3.490640 0.000000 36 H 7.846069 8.836581 8.537613 5.235124 5.212418 37 H 9.101550 8.416518 9.218570 5.621960 6.806309 38 H 10.990895 9.139058 10.837230 6.998907 8.928224 39 H 9.422353 7.415651 9.463933 4.995815 8.072150 40 H 7.124648 6.526312 7.564002 2.752173 5.623868 41 H 3.367027 5.154268 4.127949 3.169635 4.522698 42 H 3.386795 7.794849 4.662455 6.930417 6.063101 43 H 2.135611 7.882619 3.961385 6.556481 4.572288 44 H 2.821872 5.161068 2.695779 3.633809 2.562409 45 H 4.113932 4.605665 3.796523 2.540016 3.070404 46 H 4.258864 7.390180 6.180679 2.647550 3.061409 47 H 4.432533 8.586677 6.758130 3.888618 2.512406 48 H 3.076579 7.833209 5.640896 3.742609 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291904 4.957376 4.303541 0.000000 40 H 4.747526 4.298137 4.956574 2.472075 0.000000 41 H 8.219131 8.789861 10.064663 7.332309 5.455029 42 H 11.095172 12.212070 13.878563 11.571060 9.507482 43 H 9.719636 11.124176 13.085647 11.528955 9.238506 44 H 5.985619 7.000132 8.945281 8.242324 6.075965 45 H 4.836543 5.447503 7.241184 6.598928 4.561446 46 H 5.816579 6.899041 8.475642 6.380689 4.040622 47 H 5.392995 7.007432 8.908438 7.556078 5.157883 48 H 6.714280 8.125817 9.936724 8.085680 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475963 5.984981 4.539082 0.000000 45 H 4.538465 7.176861 6.087658 1.771928 0.000000 46 H 3.518060 6.435846 6.082559 4.762063 4.411487 47 H 4.911881 6.909228 6.005717 4.906639 4.853126 48 H 3.563958 5.171983 4.573530 4.424017 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318999 0.0729718 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724060595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299496147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000156 -0.000026 0.000017 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3662 3566. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 0.000001887 0.000001122 2 9 0.000000334 0.000001930 0.000001352 3 9 -0.000001753 -0.000000472 -0.000000574 4 8 -0.000000624 0.000000225 -0.000001126 5 7 0.000001207 -0.000000784 0.000000492 6 7 0.000001944 -0.000001287 -0.000000816 7 7 0.000002037 -0.000001850 -0.000000209 8 7 -0.000000399 0.000000303 0.000000336 9 7 -0.000000238 -0.000003198 -0.000002046 10 6 0.000002188 -0.000001252 -0.000000424 11 6 0.000001962 -0.000000099 -0.000000170 12 6 0.000001302 0.000000499 0.000000242 13 6 -0.000000002 -0.000000205 0.000000641 14 6 -0.000000201 0.000001327 0.000000625 15 6 -0.000001686 0.000001179 0.000000408 16 6 -0.000000777 0.000001429 0.000000320 17 6 0.000000512 0.000001369 0.000000867 18 6 -0.000000029 0.000000127 0.000000708 19 6 0.000000274 -0.000002390 -0.000001353 20 6 0.000000060 -0.000000272 -0.000000216 21 6 0.000000597 -0.000000402 -0.000000405 22 6 0.000000467 -0.000001089 -0.000000667 23 6 -0.000000080 -0.000001854 -0.000001070 24 6 -0.000000668 -0.000001628 -0.000001188 25 6 -0.000000873 -0.000000866 -0.000000623 26 6 -0.000000486 0.000000260 -0.000000005 27 6 -0.000001106 -0.000000068 -0.000000005 28 6 -0.000000818 0.000000015 -0.000000537 29 6 -0.000000817 0.000000657 0.000000364 30 6 -0.000000387 0.000001349 0.000000925 31 6 -0.000000007 0.000001184 0.000000756 32 1 0.000002265 -0.000002460 -0.000000982 33 1 0.000001699 -0.000000005 0.000000334 34 1 -0.000000919 -0.000000356 -0.000000179 35 1 -0.000000132 0.000001943 0.000000979 36 1 0.000000409 0.000001512 0.000000972 37 1 0.000000908 0.000000177 0.000000269 38 1 0.000000985 -0.000001151 -0.000000504 39 1 -0.000001031 -0.000002249 -0.000001533 40 1 -0.000001030 -0.000000972 -0.000000803 41 1 -0.000001053 -0.000000659 -0.000000545 42 1 -0.000000932 0.000000775 0.000000243 43 1 -0.000000076 0.000001900 0.000001210 44 1 0.000001289 0.000001023 0.000000838 45 1 0.000001263 0.000000193 0.000000547 46 1 -0.000002024 0.000000836 0.000000063 47 1 -0.000002050 0.000001895 0.000000785 48 1 -0.000001905 0.000001571 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000955 RMS 0.000000153 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -8.14D-10 DEPred=-9.15D-10 R= 8.89D-01 Trust test= 8.89D-01 RLast= 4.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00088 0.00278 0.00387 0.00464 0.00609 Eigenvalues --- 0.00875 0.01004 0.01385 0.01542 0.01640 Eigenvalues --- 0.01830 0.01959 0.02036 0.02053 0.02120 Eigenvalues --- 0.02148 0.02168 0.02191 0.02204 0.02210 Eigenvalues --- 0.02235 0.02240 0.02253 0.02260 0.02265 Eigenvalues --- 0.02285 0.02430 0.02466 0.02565 0.02719 Eigenvalues --- 0.02875 0.03194 0.03761 0.04421 0.04768 Eigenvalues --- 0.04967 0.05163 0.05397 0.05588 0.05742 Eigenvalues --- 0.05799 0.06100 0.06528 0.06871 0.07528 Eigenvalues --- 0.08423 0.08511 0.09014 0.09531 0.11876 Eigenvalues --- 0.13102 0.14665 0.15235 0.15553 0.15767 Eigenvalues --- 0.15898 0.15958 0.15991 0.15999 0.16011 Eigenvalues --- 0.16022 0.16048 0.16398 0.17205 0.18999 Eigenvalues --- 0.19160 0.20073 0.20925 0.21331 0.22126 Eigenvalues --- 0.22240 0.22636 0.23179 0.23756 0.23843 Eigenvalues --- 0.24085 0.24659 0.24737 0.24952 0.25049 Eigenvalues --- 0.25464 0.25595 0.26589 0.27310 0.28011 Eigenvalues --- 0.29792 0.30061 0.30604 0.31309 0.32333 Eigenvalues --- 0.33786 0.34309 0.34398 0.34622 0.34746 Eigenvalues --- 0.34842 0.34974 0.35288 0.35473 0.35502 Eigenvalues --- 0.35533 0.35565 0.35577 0.35676 0.35745 Eigenvalues --- 0.36067 0.36380 0.36740 0.36936 0.38537 Eigenvalues --- 0.39463 0.40597 0.41545 0.42024 0.42831 Eigenvalues --- 0.43458 0.44806 0.45239 0.45827 0.46051 Eigenvalues --- 0.46784 0.47533 0.47698 0.48091 0.48234 Eigenvalues --- 0.49675 0.50206 0.51595 0.52707 0.52985 Eigenvalues --- 0.53428 0.54154 0.55488 0.58905 0.60923 Eigenvalues --- 0.65861 0.69766 1.28275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-9.86513640D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87057 0.05096 0.07408 -0.00090 0.00529 Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.556568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927830 6.677454 2 9 0 -2.006621 10.812465 2.835597 3 9 0 2.412508 9.468859 0.000285 4 8 0 1.072988 8.393393 4.471697 5 7 0 1.117131 11.170058 5.084235 6 7 0 2.152189 10.906934 5.913883 7 7 0 2.698829 12.551843 4.461757 8 7 0 -0.511453 7.358175 6.486302 9 7 0 3.789871 4.281577 11.978324 10 6 0 3.071492 11.760094 5.502107 11 6 0 1.463180 12.146043 4.227240 12 6 0 -0.104862 10.396227 5.145463 13 6 0 -0.064431 9.169053 4.193661 14 6 0 -1.365224 8.319599 4.372332 15 6 0 -1.373936 7.104421 3.433672 16 6 0 -1.499471 7.859422 5.800517 17 6 0 -2.209288 7.235671 8.040665 18 6 0 -0.890996 7.007037 7.765397 19 6 0 2.997848 4.743937 11.268242 20 6 0 0.109625 6.428801 8.681399 21 6 0 -0.108402 6.398272 10.064240 22 6 0 0.832830 5.843370 10.916330 23 6 0 2.017470 5.315886 10.389505 24 6 0 2.251189 5.348606 9.010398 25 6 0 1.300487 5.902339 8.167268 26 6 0 0.062708 9.652297 2.751562 27 6 0 1.188249 9.325182 1.997439 28 6 0 1.313655 9.799285 0.701845 29 6 0 0.353475 10.599909 0.105921 30 6 0 -0.775080 10.932396 0.846874 31 6 0 -0.898888 10.457704 2.141349 32 1 0 4.042814 11.817532 5.972696 33 1 0 0.793156 12.525563 3.469308 34 1 0 0.904144 7.946051 5.320599 35 1 0 -2.219751 8.957278 4.136020 36 1 0 -2.757813 7.022070 8.945884 37 1 0 -1.011542 6.825404 10.485912 38 1 0 0.658260 5.825214 11.985885 39 1 0 3.169844 4.940042 8.605225 40 1 0 1.475250 5.923962 7.098105 41 1 0 1.961440 8.705052 2.430507 42 1 0 0.486050 10.953340 -0.909336 43 1 0 -1.558306 11.555711 0.432439 44 1 0 -0.946320 11.045124 4.900984 45 1 0 -0.210045 10.061583 6.177804 46 1 0 -0.494883 6.482325 3.614802 47 1 0 -2.270648 6.503225 3.600061 48 1 0 -1.365169 7.426845 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904464 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244139 4.790038 0.000000 5 N 5.472009 3.865497 5.515308 2.843768 0.000000 6 N 5.994182 5.174985 6.091508 3.092324 1.352367 7 N 7.660730 5.273622 5.430608 4.464992 2.190565 8 N 2.553176 5.243595 7.421115 2.764193 4.375903 9 N 9.348828 12.642834 13.125488 8.979863 10.105601 10 C 7.269439 5.813389 5.996170 4.048510 2.083815 11 C 6.607093 3.969209 5.092709 3.780792 1.344149 12 C 4.096442 3.020831 5.802587 2.419222 1.447699 13 C 4.035579 2.883963 4.879500 1.404519 2.488620 14 C 2.848940 2.997886 5.891253 2.441352 3.846298 15 C 3.717691 3.808881 5.631685 2.954045 5.045708 16 C 1.733228 4.215259 7.178897 2.944221 4.280184 17 C 1.717993 6.318802 9.539175 4.985098 5.940114 18 C 2.539597 6.326834 8.790375 4.077706 5.343403 19 C 8.191567 11.531749 12.232513 7.950890 9.114498 20 C 3.986057 7.607128 9.481928 4.744395 6.036073 21 C 4.704285 8.679955 10.819737 6.054151 7.005165 22 C 6.078601 9.902153 11.610323 6.934955 7.903656 23 C 6.760588 10.171883 11.195496 6.736732 7.951593 24 C 6.292509 9.279594 9.908817 5.590948 7.112675 25 C 4.975488 7.966995 8.980884 4.462551 6.106356 26 C 5.265289 2.373851 3.622808 2.358891 2.976032 27 C 6.429408 3.622390 2.346930 2.646406 3.596794 28 C 7.599790 4.074759 1.344934 4.030661 4.595974 29 C 7.843685 3.614742 2.351606 4.944330 5.068712 30 C 6.924008 2.342241 3.608237 4.795960 4.646737 31 C 5.600131 1.354588 4.065380 3.685131 3.637631 32 H 8.070191 6.888193 6.621469 4.774682 3.125413 33 H 6.765035 3.342909 4.898966 4.261210 2.133153 34 H 4.126557 4.781644 5.735840 0.974300 3.239669 35 H 2.848937 2.275575 6.230878 3.357495 4.114643 36 H 2.453864 7.229592 10.618039 6.047638 6.865372 37 H 4.432329 8.684133 11.342855 6.555505 7.251578 38 H 6.777280 10.756488 12.649433 7.951766 8.741321 39 H 7.114970 9.724698 9.753396 5.780009 7.444737 40 H 4.914972 7.361376 7.988980 3.627385 5.630759 41 H 6.571627 4.511185 2.587053 2.247873 3.719056 42 H 8.877855 4.500864 2.596601 5.987765 6.030598 43 H 7.363413 2.555107 4.506559 5.765377 5.380139 44 H 4.130609 2.333279 6.146803 3.360590 2.075336 45 H 3.542165 3.868056 6.737273 2.709212 2.045973 46 H 4.208266 4.652163 5.516978 2.616232 5.170364 47 H 3.467207 4.384480 6.609488 3.938577 5.954759 48 H 4.613233 3.474528 4.914459 3.348411 5.237538 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473963 6.432641 0.000000 9 N 9.129885 11.228822 7.624248 0.000000 10 C 1.320059 1.359438 5.760470 9.918955 0.000000 11 C 2.203381 1.321552 5.650329 11.284618 2.088279 12 C 2.438355 3.602057 3.345582 9.962222 3.475133 13 C 3.300424 4.376157 2.955555 9.967148 4.273117 14 C 4.630646 5.868254 2.474294 10.036520 5.726940 15 C 5.748401 6.878864 3.182265 10.375182 6.761326 16 C 4.757605 6.437143 1.302969 8.885011 6.016476 17 C 6.084724 8.072167 2.305146 7.760267 7.402791 18 C 5.281883 7.385510 1.379651 6.862026 6.589032 19 C 8.207731 10.362483 6.482005 1.159868 9.081861 20 C 5.646670 7.874071 2.463316 5.387439 6.877734 21 C 6.531752 8.782642 3.726327 4.831216 7.724890 22 C 7.239121 9.494581 4.871025 3.508720 8.326646 23 C 7.163042 9.378780 5.079507 2.595293 8.156313 24 C 6.363428 8.530951 4.247543 3.509228 7.354466 25 C 5.554198 7.739643 2.868490 4.831981 6.674791 26 C 3.992533 4.275659 4.420513 11.307940 4.589235 27 C 4.332396 4.331980 5.187291 11.481483 4.664557 28 C 5.394012 4.861298 6.538346 12.795925 5.475150 29 C 6.087861 5.318274 7.208758 13.881068 6.152435 30 C 5.851848 5.268588 6.681893 13.747048 6.095275 31 C 4.872668 4.765845 5.351242 12.525776 5.362352 32 H 2.099312 2.151382 6.394608 9.639614 1.080843 33 H 3.231544 2.148775 6.124227 12.220759 3.147861 34 H 3.267481 5.017153 1.925714 8.129027 4.390588 35 H 5.106448 6.100772 3.316510 10.930666 6.141597 36 H 6.956531 8.969990 3.347931 7.718688 8.263732 37 H 6.897212 9.102164 4.065811 5.634883 8.115457 38 H 8.057600 10.296794 5.827832 3.491398 9.115145 39 H 6.624406 8.679268 4.887653 3.492249 7.493472 40 H 5.166298 7.237146 2.525522 5.645479 6.257446 41 H 4.125358 4.412201 4.937484 10.680407 4.472160 42 H 7.023851 6.024968 8.283458 14.883529 6.960025 43 H 6.650934 5.945661 7.440730 14.656858 6.868648 44 H 3.262793 3.968656 4.036822 10.875008 4.124965 45 H 2.522781 4.196160 2.737596 9.113387 3.756326 46 H 5.645346 6.910584 3.002149 9.651472 6.643477 47 H 6.656420 7.875532 3.486559 10.576432 7.732458 48 H 6.074525 6.861008 4.184779 11.331421 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346221 1.553550 0.000000 14 C 4.760524 2.549240 1.563828 0.000000 15 C 5.839257 3.921321 2.560291 1.535518 0.000000 16 C 5.443126 2.968064 2.521202 1.506485 2.487516 17 C 7.220872 4.774926 4.810179 3.917144 4.683954 18 C 6.668590 4.355304 4.256151 3.668870 4.359651 19 C 10.330639 8.891773 8.888695 8.909284 9.277115 20 C 7.372821 5.318770 5.261089 4.931364 5.495093 21 C 8.341302 6.338614 6.491754 6.137501 6.787095 22 C 9.212218 7.410174 7.553776 7.333967 7.902546 23 C 9.215845 7.603561 7.587469 7.528033 7.942549 24 C 8.348934 6.779910 6.569540 6.589150 6.879264 25 C 7.384723 5.594760 5.322027 5.229790 5.568166 26 C 3.218340 2.512423 1.526217 2.538103 3.003480 27 C 3.606224 3.567817 2.533174 3.629261 3.682300 28 C 4.237692 4.702580 3.806453 4.778947 4.684903 29 C 4.539520 5.064438 4.351047 5.133809 5.126042 30 C 4.231975 4.383438 3.849076 4.427621 4.658707 31 C 3.575024 3.107886 2.562991 3.125099 3.624952 32 H 3.131940 4.461798 5.200853 6.636533 7.615854 33 H 1.080476 2.854821 3.539252 4.812919 5.838350 34 H 4.375830 2.655584 1.924542 2.487726 3.075464 35 H 4.872424 2.749964 2.166466 1.092105 2.154478 36 H 8.144783 5.732913 5.869197 4.953813 5.683870 37 H 8.579302 6.487931 6.781013 6.303457 7.067055 38 H 10.039788 8.262439 8.510129 8.263331 8.882935 39 H 8.602669 7.243177 6.914258 7.064392 7.216330 40 H 6.852467 5.129397 4.619202 4.608385 4.789510 41 H 3.913685 3.807973 2.725465 3.871169 3.833156 42 H 5.362997 6.109021 5.433902 6.185452 6.093886 43 H 4.886551 5.066507 4.698361 5.102201 5.371720 44 H 2.733431 1.090362 2.190360 2.807746 4.226700 45 H 3.308981 1.090311 2.180513 2.762006 4.198774 46 H 6.023852 4.220624 2.781883 2.169545 1.092037 47 H 6.795309 4.715332 3.510897 2.171500 1.092344 48 H 5.800471 4.242358 2.824894 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734866 6.613642 5.702162 0.000000 20 C 3.596575 2.537506 1.474672 4.227571 0.000000 21 C 4.716924 3.034768 2.503543 3.719574 1.400257 22 C 5.972909 4.411625 3.775457 2.453547 2.420883 23 C 6.316428 5.202702 4.266744 1.435425 2.792146 24 C 5.538500 4.939358 3.764804 2.453770 2.421024 25 C 4.155894 3.756638 2.486857 3.720076 1.399873 26 C 3.866643 6.243129 5.748522 10.258698 6.749525 27 C 4.882181 7.240849 6.554876 10.498107 7.363950 28 C 6.137849 8.534724 7.908913 11.833925 8.745462 29 C 6.585749 8.991441 8.551316 12.879539 9.539204 30 C 5.874222 8.214217 7.955366 12.693972 9.079914 31 C 4.527833 6.848400 6.598264 11.451282 7.747348 32 H 6.812724 8.022390 7.120192 8.897782 7.200380 33 H 5.697678 7.608872 7.193531 11.235557 8.050069 34 H 2.452589 4.194861 3.175108 7.071887 3.772039 35 H 2.120057 4.267353 4.329135 9.790004 5.699093 36 H 3.489688 1.079781 2.208796 6.611419 2.940088 37 H 4.822883 2.753571 2.729235 4.584730 2.161152 38 H 6.859489 5.077104 4.648593 2.675415 3.403667 39 H 6.179941 5.875687 4.633379 2.675762 3.403990 40 H 3.778718 4.023036 2.686531 4.593562 2.150956 41 H 4.904076 7.143383 6.283367 9.740130 6.905373 42 H 7.650931 10.059246 9.629152 13.898174 10.611095 43 H 6.517843 8.773348 8.654942 13.585781 9.854569 44 H 3.356163 5.095549 4.951169 9.787921 6.059455 45 H 2.579627 3.931031 3.509188 8.029975 4.423492 46 H 2.771812 4.805724 4.202341 8.590478 5.102813 47 H 2.697405 4.501023 4.416707 9.468535 5.611705 48 H 3.440359 5.716460 5.412472 10.249646 6.538463 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399154 0.000000 25 C 2.414420 2.789179 2.407556 1.386117 0.000000 26 C 8.005825 9.042370 8.997985 7.904697 6.702549 27 C 8.678790 9.581020 9.337496 8.131702 7.056574 28 C 10.061987 10.964313 10.697989 9.472041 8.421336 29 C 10.818281 11.820295 11.680833 10.510337 9.378129 30 C 10.293813 11.396381 11.419515 10.343120 9.121273 31 C 8.937341 10.064354 10.147685 9.121935 7.867674 32 H 7.958751 8.392505 8.116750 7.367806 6.879391 33 H 9.047079 10.005569 10.068144 9.183586 8.136050 34 H 5.091463 5.978173 5.818167 4.709125 3.526666 35 H 6.793387 8.061469 8.385693 7.534678 6.162442 36 H 2.942655 4.262007 5.272421 5.281547 4.281336 37 H 1.084394 2.133391 3.385683 3.873433 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083982 2.147630 40 H 3.395716 3.872731 3.390734 2.142424 1.083568 41 H 8.238893 9.026194 8.650736 7.392202 6.418916 42 H 11.896277 12.887142 12.719668 11.529522 10.419245 43 H 11.021479 12.176221 12.282702 11.252635 9.998045 44 H 6.996754 8.149111 8.469480 7.717620 6.493458 45 H 5.341776 6.429194 6.724722 6.024401 4.851699 46 H 6.461555 7.448718 7.319091 6.159439 4.927950 47 H 6.817033 7.974634 8.117529 7.145062 5.828676 48 H 7.844093 8.946235 8.938054 7.824667 6.542589 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825230 2.428912 1.384943 0.000000 30 C 2.443026 2.785964 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720483 2.394076 1.384314 32 H 5.559244 5.492087 6.269250 7.036538 7.090107 33 H 3.050306 3.544705 3.919485 3.900491 3.445969 34 H 3.196755 3.609170 4.993502 5.876994 5.634915 35 H 2.758513 4.040215 4.998748 5.055830 4.099591 36 H 7.296784 8.316046 9.604892 10.031251 9.209552 37 H 8.304548 9.118231 10.487062 11.128988 10.480189 38 H 10.013689 10.597156 11.981333 12.807191 12.337558 39 H 8.131729 8.174290 9.461559 10.592648 10.567059 40 H 5.898152 6.137382 7.480399 8.486076 8.320233 41 H 2.146050 1.081635 2.145983 3.402900 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410132 3.868856 3.377243 2.162194 1.083384 44 H 2.752838 3.993138 4.928728 4.988016 4.059290 45 H 3.461364 4.469112 5.690042 6.121692 5.431058 46 H 3.332389 3.678401 4.770571 5.475989 5.248149 47 H 4.010132 4.742974 5.666647 5.989812 5.425340 48 H 2.668731 3.205903 3.956613 4.270781 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399123 0.000000 33 H 2.983711 4.162756 0.000000 34 H 4.434744 5.026415 4.940802 0.000000 35 H 2.823945 7.125598 4.717496 3.490634 0.000000 36 H 7.846074 8.836562 8.537605 5.235108 5.212422 37 H 9.101540 8.416471 9.218540 5.621935 6.806305 38 H 10.990886 9.139011 10.837202 6.998889 8.928223 39 H 9.422360 7.415670 9.463954 4.995824 8.072157 40 H 7.124659 6.526339 7.564030 2.752186 5.623876 41 H 3.367027 5.154294 4.127989 3.169636 4.522692 42 H 3.386796 7.794855 4.662480 6.930417 6.063104 43 H 2.135609 7.882610 3.961384 6.556479 4.572294 44 H 2.821860 5.161070 2.695769 3.633806 2.562400 45 H 4.113926 4.605674 3.796519 2.540018 3.070389 46 H 4.258864 7.390182 6.180691 2.647549 3.061410 47 H 4.432546 8.586680 6.758147 3.888612 2.512413 48 H 3.076590 7.833223 5.640920 3.742614 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291899 4.957374 4.303539 0.000000 40 H 4.747520 4.298136 4.956574 2.472076 0.000000 41 H 8.219119 8.789838 10.064641 7.332304 5.455026 42 H 11.095174 12.212056 13.878547 11.571058 9.507485 43 H 9.719644 11.124167 13.085637 11.528960 9.238515 44 H 5.985624 7.000123 8.945276 8.242344 6.075989 45 H 4.836531 5.447481 7.241173 6.598955 4.561478 46 H 5.816581 6.899043 8.475646 6.380688 4.040618 47 H 5.392992 7.007432 8.908438 7.556068 5.157869 48 H 6.714280 8.125816 9.936725 8.085682 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518452 0.000000 44 H 4.475964 5.984974 4.539066 0.000000 45 H 4.538475 7.176861 6.087647 1.771927 0.000000 46 H 3.518038 6.435840 6.082561 4.762058 4.411485 47 H 4.911870 6.909238 6.005737 4.906637 4.853119 48 H 3.563955 5.171991 4.573543 4.424013 4.756346 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 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): 0.2318993 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720850720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296286759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000009 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2953 902. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001075 0.000001878 0.000001354 2 9 0.000000394 0.000001863 0.000001276 3 9 -0.000002248 -0.000000356 -0.000000238 4 8 -0.000001581 0.000000429 -0.000001135 5 7 0.000003350 -0.000000562 0.000000144 6 7 0.000000094 -0.000001177 0.000000055 7 7 0.000001456 -0.000000191 -0.000000051 8 7 0.000000688 -0.000000162 0.000000586 9 7 0.000000035 -0.000003185 -0.000001720 10 6 0.000002080 -0.000002881 -0.000001548 11 6 0.000002713 -0.000000158 -0.000000566 12 6 0.000000320 0.000001206 0.000001249 13 6 0.000001690 -0.000000618 0.000000143 14 6 -0.000001241 0.000000297 0.000000779 15 6 -0.000000984 0.000001401 0.000000500 16 6 -0.000001329 0.000001630 0.000000291 17 6 -0.000000054 0.000000992 0.000001314 18 6 -0.000000480 0.000001206 -0.000000322 19 6 -0.000000739 -0.000002052 -0.000002412 20 6 0.000000157 -0.000000607 -0.000000332 21 6 0.000000571 -0.000000388 0.000000812 22 6 0.000000761 -0.000001250 -0.000000662 23 6 -0.000000045 -0.000001751 -0.000001501 24 6 -0.000000130 -0.000001899 -0.000000398 25 6 -0.000000607 -0.000001016 -0.000000682 26 6 -0.000000493 0.000001027 0.000000771 27 6 -0.000001342 0.000000176 0.000000367 28 6 0.000000252 -0.000000414 -0.000001327 29 6 -0.000000946 0.000000877 0.000000850 30 6 -0.000000815 0.000001392 0.000000965 31 6 0.000000245 0.000000617 0.000000702 32 1 0.000002188 -0.000002430 -0.000001042 33 1 0.000001661 -0.000000478 0.000000377 34 1 -0.000000368 -0.000000469 -0.000000468 35 1 -0.000000220 0.000001694 0.000000953 36 1 0.000000136 0.000001470 0.000001045 37 1 0.000000708 0.000000170 0.000000279 38 1 0.000000687 -0.000001132 -0.000000614 39 1 -0.000001162 -0.000002094 -0.000001767 40 1 -0.000000899 -0.000000836 -0.000001058 41 1 -0.000001014 -0.000000691 -0.000000726 42 1 -0.000001020 0.000000818 0.000000048 43 1 0.000000061 0.000001833 0.000000947 44 1 0.000001424 0.000001016 0.000001031 45 1 0.000001449 0.000000088 0.000000307 46 1 -0.000002368 0.000000963 0.000000118 47 1 -0.000002100 0.000002019 0.000000856 48 1 -0.000002011 0.000001732 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003350 RMS 0.000001197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001432 RMS 0.000000309 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.66D-10 DEPred=-1.56D-11 R= 1.07D+01 Trust test= 1.07D+01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00013 0.00284 0.00365 0.00521 0.00737 Eigenvalues --- 0.00818 0.01062 0.01426 0.01523 0.01717 Eigenvalues --- 0.01856 0.01962 0.02025 0.02080 0.02141 Eigenvalues --- 0.02156 0.02176 0.02190 0.02199 0.02209 Eigenvalues --- 0.02237 0.02241 0.02250 0.02260 0.02269 Eigenvalues --- 0.02315 0.02418 0.02475 0.02577 0.02664 Eigenvalues --- 0.02939 0.03262 0.04175 0.04410 0.04906 Eigenvalues --- 0.04949 0.05128 0.05393 0.05581 0.05687 Eigenvalues --- 0.05752 0.06056 0.06648 0.06719 0.07434 Eigenvalues --- 0.08059 0.08417 0.09150 0.09393 0.12864 Eigenvalues --- 0.13926 0.14993 0.15098 0.15576 0.15697 Eigenvalues --- 0.15827 0.15958 0.15987 0.15996 0.16014 Eigenvalues --- 0.16024 0.16056 0.16383 0.16738 0.18860 Eigenvalues --- 0.19058 0.19619 0.21229 0.21732 0.22054 Eigenvalues --- 0.22510 0.22587 0.23039 0.23835 0.23903 Eigenvalues --- 0.24095 0.24680 0.24781 0.25030 0.25208 Eigenvalues --- 0.25563 0.25961 0.26563 0.27694 0.28071 Eigenvalues --- 0.29569 0.30331 0.30481 0.31352 0.32593 Eigenvalues --- 0.33670 0.34373 0.34510 0.34611 0.34813 Eigenvalues --- 0.34827 0.34898 0.35337 0.35499 0.35526 Eigenvalues --- 0.35561 0.35570 0.35596 0.35640 0.35776 Eigenvalues --- 0.36054 0.36415 0.37009 0.38225 0.38601 Eigenvalues --- 0.39608 0.41404 0.41767 0.42381 0.43007 Eigenvalues --- 0.43721 0.44832 0.45538 0.45872 0.46252 Eigenvalues --- 0.46955 0.47486 0.47783 0.48154 0.49113 Eigenvalues --- 0.49958 0.50465 0.51063 0.52044 0.52748 Eigenvalues --- 0.53215 0.53289 0.53894 0.55672 0.59916 Eigenvalues --- 0.65207 0.68047 1.28552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-4.82853476D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08252 0.44377 0.07329 0.39628 0.00413 Iteration 1 RMS(Cart)= 0.00026478 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 -0.00002 -0.00003 3.27530 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24652 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54156 0.00000 0.00000 -0.00001 -0.00002 2.54154 R5 2.65416 0.00000 0.00000 -0.00002 -0.00002 2.65413 R6 1.84116 0.00000 0.00000 0.00002 0.00002 1.84118 R7 2.55560 0.00000 0.00000 -0.00002 -0.00002 2.55558 R8 2.54007 0.00000 0.00000 0.00000 0.00001 2.54008 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00001 0.00001 2.49456 R11 2.56897 0.00000 0.00000 -0.00001 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00002 0.00003 2.46228 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 -0.00001 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 0.00003 0.00003 2.71259 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64505 0.00000 0.00000 0.00002 0.00002 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00001 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00001 1.86054 A3 1.91279 0.00000 0.00000 -0.00001 0.00000 1.91279 A4 2.11308 0.00000 0.00000 -0.00003 -0.00003 2.11305 A5 2.25544 0.00000 0.00000 0.00004 0.00004 2.25547 A6 1.78840 0.00000 0.00000 0.00002 0.00002 1.78842 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 -0.00001 -0.00002 1.95763 A9 2.00890 0.00000 0.00000 -0.00001 -0.00001 2.00889 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14436 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 -0.00001 -0.00002 -0.00003 1.95447 A16 1.90056 0.00000 0.00001 0.00005 0.00005 1.90061 A17 1.86036 0.00000 0.00000 -0.00004 -0.00004 1.86032 A18 1.93137 0.00000 0.00000 0.00005 0.00005 1.93142 A19 1.91788 0.00000 0.00000 -0.00004 -0.00004 1.91783 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 -0.00004 -0.00004 1.91346 A22 1.92945 0.00000 0.00000 0.00003 0.00003 1.92948 A23 1.86967 0.00000 0.00000 0.00003 0.00003 1.86970 A24 1.91498 0.00000 0.00000 -0.00002 -0.00002 1.91496 A25 1.90811 0.00000 0.00000 0.00001 0.00001 1.90812 A26 1.92755 0.00000 0.00000 0.00000 -0.00001 1.92755 A27 1.94416 0.00000 0.00000 0.00003 0.00002 1.94418 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88490 0.00000 0.00000 -0.00003 -0.00003 1.88486 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92289 0.00000 0.00000 0.00002 0.00002 1.92290 A34 1.92527 0.00000 0.00000 -0.00001 -0.00001 1.92526 A35 1.92878 0.00000 0.00000 -0.00003 -0.00003 1.92875 A36 1.89865 0.00000 0.00000 0.00001 0.00001 1.89865 A37 1.89670 0.00000 0.00000 0.00002 0.00002 1.89672 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00001 1.98479 A40 2.14645 0.00000 0.00000 0.00002 0.00002 2.14648 A41 2.15185 0.00000 0.00000 -0.00003 -0.00003 2.15182 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 -0.00003 -0.00004 2.10967 A44 2.24732 0.00000 0.00001 0.00003 0.00004 2.24735 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00001 0.00001 2.09920 A56 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00001 0.00001 2.09283 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09850 A60 2.08785 0.00000 0.00000 -0.00001 -0.00001 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00001 0.00001 2.09958 A63 2.10634 0.00000 0.00000 0.00001 0.00001 2.10635 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 -0.00001 -0.00001 2.09154 A66 2.09926 0.00000 0.00000 -0.00001 -0.00001 2.09926 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07606 A74 2.13827 0.00000 0.00000 -0.00001 -0.00002 2.13826 A75 2.06198 0.00000 0.00000 0.00001 0.00001 2.06200 A76 2.10260 0.00000 0.00000 0.00000 -0.00001 2.10259 A77 2.11861 0.00000 0.00000 -0.00001 -0.00001 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00000 -0.00001 2.08375 A82 2.05171 0.00000 0.00000 0.00001 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00002 0.00001 3.14154 A85 3.14186 0.00000 0.00000 0.00001 0.00002 3.14187 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12760 0.00000 -0.00001 0.00014 0.00013 3.12773 D3 0.00806 0.00000 0.00000 -0.00001 -0.00001 0.00805 D4 -3.11313 0.00000 0.00000 0.00001 0.00001 -3.11311 D5 1.26510 0.00000 0.00001 0.00014 0.00015 1.26525 D6 -0.84828 0.00000 0.00001 0.00018 0.00018 -0.84810 D7 -2.94935 0.00000 0.00001 0.00015 0.00015 -2.94920 D8 0.00506 0.00000 0.00000 0.00003 0.00002 0.00508 D9 3.08670 0.00000 0.00000 0.00011 0.00011 3.08681 D10 -0.00605 0.00000 0.00000 -0.00005 -0.00005 -0.00611 D11 -3.14006 0.00000 0.00000 0.00000 -0.00001 -3.14007 D12 -3.08135 0.00000 0.00000 -0.00014 -0.00014 -3.08149 D13 0.06783 0.00000 -0.00001 -0.00009 -0.00009 0.06774 D14 -1.58219 0.00000 -0.00001 -0.00024 -0.00025 -1.58244 D15 2.55939 0.00000 -0.00002 -0.00032 -0.00034 2.55905 D16 0.51572 0.00000 -0.00002 -0.00033 -0.00035 0.51538 D17 1.48648 0.00000 -0.00001 -0.00014 -0.00015 1.48632 D18 -0.65513 0.00000 -0.00002 -0.00023 -0.00024 -0.65537 D19 -2.69880 0.00000 -0.00002 -0.00023 -0.00025 -2.69905 D20 -0.00262 0.00000 0.00001 0.00001 0.00002 -0.00261 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00083 0.00000 -0.00001 -0.00004 -0.00005 -0.00088 D23 -3.13532 0.00000 0.00000 -0.00003 -0.00003 -3.13534 D24 0.00409 0.00000 0.00001 0.00005 0.00006 0.00415 D25 3.13774 0.00000 0.00001 0.00000 0.00001 3.13775 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13582 0.00000 0.00001 -0.00013 -0.00013 -3.13594 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13628 0.00000 0.00000 -0.00001 -0.00001 -3.13629 D30 0.95313 0.00000 -0.00001 -0.00008 -0.00009 0.95304 D31 3.07523 0.00000 -0.00001 -0.00009 -0.00010 3.07513 D32 -1.09164 0.00000 -0.00001 -0.00010 -0.00011 -1.09175 D33 3.07714 0.00000 -0.00001 0.00000 0.00000 3.07714 D34 -1.08394 0.00000 0.00000 -0.00001 -0.00001 -1.08395 D35 1.03237 0.00000 0.00000 -0.00001 -0.00002 1.03236 D36 -1.11090 0.00000 0.00000 0.00001 0.00000 -1.11090 D37 1.01119 0.00000 0.00000 0.00000 0.00000 1.01119 D38 3.12751 0.00000 0.00000 -0.00001 -0.00001 3.12750 D39 -1.04250 0.00000 0.00001 -0.00006 -0.00005 -1.04255 D40 1.08929 0.00000 0.00001 -0.00004 -0.00003 1.08926 D41 -3.13076 0.00000 0.00001 -0.00006 -0.00005 -3.13081 D42 3.12818 0.00000 0.00000 -0.00001 -0.00001 3.12818 D43 -1.02321 0.00000 0.00001 0.00001 0.00001 -1.02320 D44 1.03992 0.00000 0.00001 -0.00001 0.00000 1.03992 D45 1.02361 0.00000 0.00001 -0.00001 -0.00001 1.02360 D46 -3.12779 0.00000 0.00001 0.00001 0.00001 -3.12777 D47 -1.06466 0.00000 0.00001 -0.00001 0.00000 -1.06466 D48 -0.02871 0.00000 0.00000 0.00003 0.00004 -0.02867 D49 -3.13846 0.00000 -0.00001 0.00003 0.00003 -3.13843 D50 2.04351 0.00000 0.00000 0.00001 0.00001 2.04352 D51 -1.06623 0.00000 -0.00001 0.00000 -0.00001 -1.06624 D52 -2.13099 0.00000 0.00000 -0.00001 -0.00001 -2.13100 D53 1.04245 0.00000 -0.00001 -0.00001 -0.00002 1.04243 D54 1.00712 0.00000 0.00000 0.00001 0.00001 1.00713 D55 3.10356 0.00000 0.00000 0.00002 0.00002 3.10358 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08915 D57 -1.13148 0.00000 0.00000 0.00001 0.00000 -1.13147 D58 0.96497 0.00000 0.00000 0.00002 0.00001 0.96498 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08509 0.00000 0.00000 -0.00001 -0.00001 3.08507 D61 -1.10166 0.00000 0.00000 0.00000 0.00000 -1.10166 D62 0.98881 0.00000 0.00000 -0.00002 -0.00002 0.98879 D63 2.36970 0.00000 0.00000 -0.00039 -0.00039 2.36932 D64 -0.78751 0.00000 -0.00001 -0.00024 -0.00025 -0.78776 D65 -1.76452 0.00000 0.00000 -0.00036 -0.00036 -1.76488 D66 1.36145 0.00000 -0.00001 -0.00021 -0.00022 1.36123 D67 0.30967 0.00000 0.00000 -0.00034 -0.00035 0.30933 D68 -2.84754 0.00000 -0.00001 -0.00020 -0.00021 -2.84775 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13763 0.00000 0.00000 0.00002 0.00002 3.13764 D71 3.10448 0.00000 0.00000 -0.00001 -0.00001 3.10446 D72 -0.02643 0.00000 0.00000 -0.00001 -0.00001 -0.02644 D73 2.83192 0.00000 0.00002 0.00014 0.00016 2.83208 D74 -0.30744 0.00000 0.00002 0.00011 0.00013 -0.30731 D75 -0.32085 0.00000 0.00002 0.00014 0.00015 -0.32069 D76 2.82297 0.00000 0.00002 0.00011 0.00013 2.82310 D77 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13262 D78 -0.02748 0.00000 0.00000 -0.00002 -0.00001 -0.02749 D79 -0.01118 0.00000 0.00000 0.00002 0.00002 -0.01116 D80 3.11190 0.00000 0.00000 0.00001 0.00001 3.11192 D81 -3.13627 0.00000 0.00000 0.00004 0.00004 -3.13623 D82 -0.00122 0.00000 0.00000 -0.00002 -0.00002 -0.00123 D83 0.00751 0.00000 0.00000 0.00001 0.00001 0.00752 D84 -3.14062 0.00000 0.00000 -0.00005 -0.00004 -3.14067 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13921 0.00000 0.00000 -0.00002 -0.00001 3.13920 D87 -3.11605 0.00000 0.00000 -0.00002 -0.00002 -3.11608 D88 0.01588 0.00000 0.00000 -0.00001 -0.00001 0.01587 D89 3.13794 0.00000 0.00000 -0.00001 -0.00002 3.13793 D90 0.00038 0.00000 0.00000 0.00001 0.00001 0.00038 D91 0.00599 0.00000 0.00000 -0.00003 -0.00003 0.00596 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14155 0.00000 0.00000 0.00005 0.00005 -3.14151 D94 0.00322 0.00000 0.00000 0.00003 0.00003 0.00325 D95 -0.00399 0.00000 0.00000 0.00002 0.00002 -0.00396 D96 3.14079 0.00000 0.00000 0.00001 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D98 -3.13504 0.00000 0.00000 0.00002 0.00002 -3.13502 D99 3.13839 0.00000 0.00000 -0.00002 -0.00001 3.13837 D100 0.00336 0.00000 0.00000 0.00004 0.00004 0.00340 D101 -3.10968 0.00000 -0.00001 0.00000 -0.00001 -3.10969 D102 0.02725 0.00000 0.00000 0.00001 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00001 0.00001 0.00001 3.13871 D105 -0.02210 0.00000 0.00001 0.00001 0.00002 -0.02208 D106 3.10876 0.00000 0.00001 0.00001 0.00001 3.10878 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 -0.00001 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 -0.00001 -0.00002 0.00223 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00002 -3.13736 D113 -3.14041 0.00000 0.00000 0.00001 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 0.00000 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001424 0.000006 NO RMS Displacement 0.000265 0.000004 NO Predicted change in Energy=-1.885298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992746 7.928317 6.677624 2 9 0 -2.006725 10.812303 2.835416 3 9 0 2.412607 9.468873 0.000327 4 8 0 1.073034 8.393585 4.471782 5 7 0 1.116991 11.170143 5.084249 6 7 0 2.151829 10.907222 5.914214 7 7 0 2.698780 12.551930 4.461991 8 7 0 -0.511430 7.358083 6.486251 9 7 0 3.789848 4.281131 11.978124 10 6 0 3.071208 11.760361 5.502559 11 6 0 1.463231 12.145989 4.227167 12 6 0 -0.105006 10.396311 5.145392 13 6 0 -0.064442 9.169100 4.193633 14 6 0 -1.365189 8.319560 4.372307 15 6 0 -1.373828 7.104338 3.433711 16 6 0 -1.499435 7.859463 5.800519 17 6 0 -2.209111 7.236177 8.040832 18 6 0 -0.890906 7.007201 7.765432 19 6 0 2.997838 4.743593 11.268092 20 6 0 0.109690 6.428848 8.681383 21 6 0 -0.108253 6.398374 10.064240 22 6 0 0.832949 5.843355 10.916286 23 6 0 2.017473 5.315655 10.389390 24 6 0 2.251097 5.348294 9.010261 25 6 0 1.300428 5.902186 8.167190 26 6 0 0.062697 9.652288 2.751511 27 6 0 1.188287 9.325220 1.997443 28 6 0 1.313706 9.799251 0.701820 29 6 0 0.353475 10.599756 0.105826 30 6 0 -0.775135 10.932199 0.846715 31 6 0 -0.898946 10.457579 2.141214 32 1 0 4.042391 11.817926 5.973418 33 1 0 0.793383 12.525327 3.468987 34 1 0 0.904132 7.946159 5.320641 35 1 0 -2.219730 8.957195 4.135941 36 1 0 -2.757610 7.022823 8.946124 37 1 0 -1.011298 6.825646 10.485962 38 1 0 0.658454 5.825253 11.985854 39 1 0 3.169652 4.939563 8.605033 40 1 0 1.475112 5.923728 7.098013 41 1 0 1.961510 8.705168 2.430572 42 1 0 0.486051 10.953137 -0.909449 43 1 0 -1.558388 11.555426 0.432205 44 1 0 -0.946486 11.045171 4.900897 45 1 0 -0.210199 10.061651 6.177725 46 1 0 -0.494757 6.482280 3.614876 47 1 0 -2.270527 6.503125 3.600117 48 1 0 -1.365067 7.426744 2.390140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904302 0.000000 3 F 8.727969 5.419688 0.000000 4 O 4.648955 4.244150 4.790053 0.000000 5 N 5.471583 3.865605 5.515360 2.843646 0.000000 6 N 5.993607 5.175092 6.091872 3.092374 1.352354 7 N 7.660307 5.273882 5.430799 4.464862 2.190571 8 N 2.553179 5.243676 7.421094 2.764213 4.375975 9 N 9.348842 12.643005 13.125436 8.979895 10.105848 10 C 7.268898 5.813593 5.996601 4.048504 2.083820 11 C 6.606756 3.969419 5.092587 3.780559 1.344153 12 C 4.096068 3.020857 5.802603 2.419182 1.447698 13 C 4.035433 2.883980 4.879493 1.404507 2.488604 14 C 2.848947 2.997895 5.891253 2.441373 3.846283 15 C 3.717904 3.808874 5.631718 2.954130 5.045713 16 C 1.733214 4.215263 7.178892 2.944219 4.280108 17 C 1.717987 6.318703 9.539126 4.984996 5.939733 18 C 2.539589 6.326841 8.790329 4.077652 5.343265 19 C 8.191579 11.531909 12.232469 7.950920 9.114716 20 C 3.986047 7.607183 9.481872 4.744360 6.036050 21 C 4.704274 8.680027 10.819660 6.054080 7.005092 22 C 6.078591 9.902256 11.610248 6.934908 7.903671 23 C 6.760585 10.172013 11.195445 6.736742 7.951756 24 C 6.292504 9.279717 9.908792 5.591012 7.112924 25 C 4.975476 7.967078 8.980859 4.462601 6.106516 26 C 5.265185 2.373854 3.622807 2.358908 2.976086 27 C 6.429344 3.622390 2.346927 2.646428 3.596830 28 C 7.599747 4.074772 1.344926 4.030687 4.596055 29 C 7.843616 3.614744 2.351606 4.944343 5.068825 30 C 6.923915 2.342246 3.608240 4.795978 4.646875 31 C 5.600016 1.354592 4.065380 3.685150 3.637747 32 H 8.069580 6.888406 6.622089 4.774736 3.125414 33 H 6.764808 3.343122 4.898509 4.260880 2.133147 34 H 4.126424 4.781654 5.735843 0.974309 3.239639 35 H 2.848912 2.275558 6.230863 3.357490 4.114623 36 H 2.453834 7.229436 10.617984 6.047524 6.864902 37 H 4.432319 8.684191 11.342764 6.555397 7.251398 38 H 6.777274 10.756597 12.649343 7.951697 8.741296 39 H 7.114964 9.724837 9.753396 5.780124 7.445097 40 H 4.914963 7.361460 7.988998 3.627526 5.631018 41 H 6.571575 4.511186 2.587049 2.247891 3.719047 42 H 8.877795 4.500864 2.596604 5.987781 6.030721 43 H 7.363326 2.555124 4.506553 5.765398 5.380298 44 H 4.130220 2.333356 6.146853 3.360582 2.075373 45 H 3.541692 3.868076 6.737265 2.709128 2.045942 46 H 4.208491 4.652173 5.517016 2.616361 5.170382 47 H 3.467539 4.384447 6.609530 3.938659 5.954744 48 H 4.613397 3.474479 4.914501 3.348485 5.237544 6 7 8 9 10 6 N 0.000000 7 N 2.261233 0.000000 8 N 4.473987 6.432661 0.000000 9 N 9.130125 11.228927 7.624257 0.000000 10 C 1.320063 1.359435 5.760468 9.919086 0.000000 11 C 2.203370 1.321557 5.650379 11.284789 2.088282 12 C 2.438324 3.602076 3.345730 9.962507 3.475131 13 C 3.300503 4.376180 2.955617 9.967250 4.273198 14 C 4.630646 5.868291 2.474288 10.036521 5.726971 15 C 5.748485 6.878937 3.182156 10.375020 6.761437 16 C 4.757466 6.437074 1.302983 8.885031 6.016358 17 C 6.084149 8.071725 2.305147 7.760288 7.402219 18 C 5.281610 7.385296 1.379647 6.862047 6.588739 19 C 8.207926 10.362556 6.482016 1.159869 9.081949 20 C 5.646537 7.873931 2.463305 5.387462 6.877539 21 C 6.531492 8.782419 3.726339 4.831238 7.724559 22 C 7.238986 9.494432 4.871034 3.508745 8.326417 23 C 7.163161 9.378802 5.079504 2.595309 8.156330 24 C 6.363728 8.531093 4.247521 3.509245 7.354669 25 C 5.554382 7.739702 2.868453 4.832002 6.674888 26 C 3.992747 4.275817 4.420552 11.308022 4.589486 27 C 4.332694 4.332118 5.187298 11.481504 4.664883 28 C 5.394358 4.861539 6.538353 12.795935 5.475569 29 C 6.088184 5.318611 7.208767 13.881107 6.152870 30 C 5.852118 5.268951 6.681931 13.747146 6.095661 31 C 4.872878 4.766125 5.351298 12.525897 5.362649 32 H 2.099312 2.151387 6.394566 9.639686 1.080842 33 H 3.231529 2.148792 6.124281 12.220924 3.147868 34 H 3.267563 5.017088 1.925693 8.129075 4.390610 35 H 5.106406 6.100833 3.316535 10.930710 6.141612 36 H 6.955834 8.969430 3.347940 7.718750 8.263022 37 H 6.896775 9.101826 4.065839 5.634901 8.114960 38 H 8.057381 10.296584 5.827850 3.491418 9.114824 39 H 6.624909 8.679554 4.887622 3.492265 7.493886 40 H 5.166675 7.237337 2.525466 5.645494 6.257738 41 H 4.125654 4.412234 4.937469 10.680388 4.472442 42 H 7.024195 6.025337 8.283464 14.883558 6.960495 43 H 6.651189 5.946065 7.440785 14.656986 6.869036 44 H 3.262728 3.968744 4.036984 10.875304 4.124967 45 H 2.522619 4.196117 2.737738 9.113694 3.756208 46 H 5.645484 6.910640 3.002017 9.651260 6.643614 47 H 6.656451 7.875588 3.486423 10.576219 7.732525 48 H 6.074651 6.861119 4.184679 11.331260 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522673 0.000000 13 C 3.346159 1.553556 0.000000 14 C 4.760523 2.549238 1.563836 0.000000 15 C 5.839240 3.921333 2.560316 1.535514 0.000000 16 C 5.443081 2.968033 2.521197 1.506486 2.487523 17 C 7.220553 4.774650 4.810066 3.917142 4.684084 18 C 6.668465 4.355263 4.256124 3.668859 4.359639 19 C 10.330784 8.892037 8.888792 8.909287 9.276967 20 C 7.372775 5.318843 5.261102 4.931348 5.495013 21 C 8.341226 6.338657 6.491753 6.137503 6.787045 22 C 9.212208 7.410290 7.553804 7.333966 7.902460 23 C 9.215945 7.603782 7.587543 7.528023 7.942404 24 C 8.349094 6.780185 6.569640 6.589124 6.879075 25 C 7.384805 5.594968 5.322099 5.229755 5.568001 26 C 3.218323 2.512442 1.526222 2.538110 3.003506 27 C 3.606105 3.567831 2.533170 3.629265 3.682339 28 C 4.237642 4.702612 3.806460 4.778958 4.684936 29 C 4.539587 5.064466 4.351046 5.133805 5.126045 30 C 4.232142 4.383477 3.849086 4.427623 4.658702 31 C 3.575166 3.107922 2.563007 3.125106 3.624954 32 H 3.131946 4.461784 5.200960 6.636568 7.616000 33 H 1.080478 2.854846 3.539101 4.812888 5.838251 34 H 4.375711 2.655620 1.924542 2.487686 3.075430 35 H 4.872466 2.749927 2.166448 1.092102 2.154474 36 H 8.144377 5.732564 5.869057 4.953803 5.684029 37 H 8.579152 6.487889 6.780981 6.303474 7.067060 38 H 10.039751 8.262528 8.510146 8.263340 8.882870 39 H 8.602915 7.243521 6.914390 7.064356 7.216096 40 H 6.852622 5.129669 4.619317 4.608340 4.789302 41 H 3.913474 3.807979 2.725454 3.871169 3.833201 42 H 5.363078 6.109051 5.433902 6.185448 6.093887 43 H 4.886787 5.066557 4.698380 5.102212 5.371712 44 H 2.733578 1.090360 2.190404 2.807788 4.226751 45 H 3.309004 1.090309 2.180485 2.761958 4.198732 46 H 6.023805 4.220667 2.781930 2.169551 1.092036 47 H 6.795296 4.715321 3.510911 2.171486 1.092344 48 H 5.800449 4.242345 2.824893 2.173961 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431281 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734886 6.613660 5.702182 0.000000 20 C 3.596571 2.537504 1.474670 4.227593 0.000000 21 C 4.716936 3.034748 2.503544 3.719592 1.400258 22 C 5.972921 4.411612 3.775460 2.453567 2.420888 23 C 6.316434 5.202705 4.266749 1.435440 2.792153 24 C 5.538493 4.939367 3.764805 2.453791 2.421029 25 C 4.155875 3.756642 2.486848 3.720099 1.399866 26 C 3.866643 6.243046 5.748500 10.258776 6.749530 27 C 4.882180 7.240784 6.554842 10.498129 7.363925 28 C 6.137855 8.534675 7.908886 11.833938 8.745438 29 C 6.585743 8.991375 8.551286 12.879576 9.539186 30 C 5.874222 8.214145 7.955354 12.694064 9.079928 31 C 4.527837 6.848318 6.598258 11.451396 7.747376 32 H 6.812573 8.021715 7.119818 8.897800 7.200095 33 H 5.697661 7.608669 7.193468 11.235704 8.050066 34 H 2.452536 4.194734 3.175028 7.071931 3.771996 35 H 2.120061 4.267340 4.329140 9.790048 5.699103 36 H 3.489670 1.079780 2.208815 6.611476 2.940120 37 H 4.822906 2.753534 2.729238 4.584741 2.161150 38 H 6.859509 5.077089 4.648600 2.675424 3.403674 39 H 6.179927 5.875700 4.633378 2.675782 3.403993 40 H 3.778689 4.023050 2.686523 4.593579 2.150949 41 H 4.904070 7.143321 6.283320 9.740114 6.905325 42 H 7.650925 10.059187 9.629122 13.898203 10.611075 43 H 6.517854 8.773287 8.654947 13.585902 9.854605 44 H 3.356160 5.095278 4.951147 9.788194 6.059540 45 H 2.579543 3.930665 3.509109 8.030261 4.423561 46 H 2.771831 4.805877 4.202332 8.590284 5.102715 47 H 2.697408 4.501232 4.416707 9.468341 5.611615 48 H 3.440347 5.716559 5.412449 10.249501 6.538382 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399708 0.000000 24 C 2.789278 2.426760 1.399158 0.000000 25 C 2.414412 2.789181 2.407560 1.386123 0.000000 26 C 8.005822 9.042390 8.998041 7.904771 6.702598 27 C 8.678747 9.580992 9.337502 8.131735 7.056593 28 C 10.061950 10.964286 10.697987 9.472059 8.421344 29 C 10.818263 11.820292 11.680852 10.510365 9.378137 30 C 10.293836 11.396426 11.419583 10.343188 9.121312 31 C 8.937376 10.064414 10.147773 9.122027 7.867734 32 H 7.958279 8.392137 8.116688 7.367990 6.879460 33 H 9.047091 10.005628 10.068254 9.183705 8.136104 34 H 5.091394 5.978135 5.818187 4.709194 3.526715 35 H 6.793426 8.061509 8.385722 7.534683 6.162431 36 H 2.942655 4.262018 5.272462 5.281601 4.281383 37 H 1.084390 2.133383 3.385683 3.873433 3.401994 38 H 2.146837 1.083860 2.157619 3.408542 3.873015 39 H 3.873251 3.408653 2.157057 1.083981 2.147638 40 H 3.395708 3.872731 3.390733 2.142421 1.083567 41 H 8.238817 9.026128 8.650707 7.392210 6.418919 42 H 11.896257 12.887135 12.719679 11.529541 10.419246 43 H 11.021533 12.176298 12.282796 11.252720 9.998097 44 H 6.996818 8.149245 8.469708 7.717889 6.493657 45 H 5.341815 6.429319 6.724963 6.024697 4.851919 46 H 6.461480 7.448599 7.318904 6.159206 4.927754 47 H 6.816986 7.974534 8.117343 7.144815 5.828465 48 H 7.844038 8.946148 8.937912 7.824487 6.542434 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405796 1.385307 0.000000 29 C 2.825225 2.428902 1.384940 0.000000 30 C 2.443027 2.785961 2.380719 1.390394 0.000000 31 C 1.394888 2.378959 2.720492 2.394071 1.384312 32 H 5.559554 5.492528 6.269810 7.037093 7.090568 33 H 3.050086 3.544301 3.919112 3.900281 3.445956 34 H 3.196767 3.609182 4.993516 5.876997 5.634925 35 H 2.758490 4.040196 4.998741 5.055809 4.099573 36 H 7.296674 8.315966 9.604827 10.031159 9.209443 37 H 8.304523 9.118168 10.487011 11.128959 10.480201 38 H 10.013702 10.597115 11.981295 12.807184 12.337605 39 H 8.131831 8.174353 9.461600 10.592694 10.567144 40 H 5.898234 6.137445 7.480442 8.486106 8.320284 41 H 2.146049 1.081637 2.145984 3.402893 3.867491 42 H 3.908205 3.404890 2.147709 1.083162 2.162208 43 H 3.410137 3.868852 3.377243 2.162186 1.083382 44 H 2.752896 3.993185 4.928796 4.988086 4.059374 45 H 3.461357 4.469099 5.690050 6.121702 5.431084 46 H 3.332432 3.678456 4.770611 5.475996 5.248152 47 H 4.010148 4.743013 5.666682 5.989810 5.425321 48 H 2.668734 3.205938 3.956645 4.270770 3.875357 31 32 33 34 35 31 C 0.000000 32 H 6.399465 0.000000 33 H 2.983712 4.162769 0.000000 34 H 4.434758 5.026467 4.940614 0.000000 35 H 2.823926 7.125606 4.717545 3.490590 0.000000 36 H 7.845953 8.835723 8.537337 5.234981 5.212386 37 H 9.101559 8.415800 9.218523 5.621829 6.806363 38 H 10.990945 9.138520 10.837261 6.998833 8.928277 39 H 9.422471 7.416127 9.464113 4.995942 8.072149 40 H 7.124733 6.526653 7.564106 2.752326 5.623847 41 H 3.367028 5.154715 4.127522 3.169644 4.522672 42 H 3.386789 7.795465 4.662289 6.930421 6.063085 43 H 2.135613 7.883063 3.961512 6.556495 4.572290 44 H 2.821946 5.161041 2.695991 3.633847 2.562411 45 H 4.113946 4.605515 3.796595 2.540007 3.070328 46 H 4.258879 7.390369 6.180534 2.647540 3.061412 47 H 4.432531 8.586769 6.758080 3.888574 2.512399 48 H 3.076556 7.833452 5.640777 3.742578 2.473974 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291960 4.957373 4.303547 0.000000 40 H 4.747574 4.298126 4.956573 2.472075 0.000000 41 H 8.219051 8.789738 10.064556 7.332351 5.455090 42 H 11.095091 12.212028 13.878537 11.571092 9.507506 43 H 9.719539 11.124215 13.085721 11.529056 9.238569 44 H 5.985258 7.000110 8.945389 8.242674 6.076235 45 H 4.836095 5.447421 7.241270 6.599319 4.561756 46 H 5.816777 6.899024 8.475544 6.380403 4.040373 47 H 5.393249 7.007463 8.908369 7.555757 5.157596 48 H 6.714406 8.125811 9.936656 8.085459 5.699978 41 42 43 44 45 41 H 0.000000 42 H 4.287900 0.000000 43 H 4.950467 2.518436 0.000000 44 H 4.475998 5.985045 4.539163 0.000000 45 H 4.538449 7.176876 6.087691 1.771925 0.000000 46 H 3.518105 6.435843 6.082559 4.762131 4.411470 47 H 4.911920 6.909234 6.005710 4.906658 4.853053 48 H 3.564003 5.171980 4.573500 4.424040 4.756286 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774663 1.771150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318991 0.0729703 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4706576718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282013272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000260 0.000118 -0.000092 Rot= 1.000000 -0.000003 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.66D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2954 903. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002146 0.000003464 -0.000000626 2 9 0.000002781 0.000000685 -0.000000858 3 9 0.000001534 -0.000001256 -0.000003695 4 8 -0.000001115 -0.000009263 0.000002333 5 7 0.000003333 0.000005475 -0.000005552 6 7 0.000009341 -0.000003230 0.000007773 7 7 0.000000260 -0.000006876 -0.000008676 8 7 -0.000010563 0.000007037 -0.000005789 9 7 -0.000001806 -0.000001340 -0.000002771 10 6 -0.000004618 -0.000003103 0.000001269 11 6 -0.000002853 0.000005023 0.000006307 12 6 0.000003563 -0.000006582 -0.000001740 13 6 -0.000007975 0.000007711 0.000001575 14 6 0.000000921 -0.000000593 0.000003977 15 6 -0.000001730 0.000005683 0.000000845 16 6 0.000012265 0.000002538 0.000001529 17 6 -0.000003935 -0.000000200 0.000000809 18 6 0.000001530 -0.000000340 0.000002875 19 6 -0.000006365 -0.000001413 -0.000009083 20 6 -0.000002279 -0.000001544 0.000003256 21 6 0.000002467 0.000000503 0.000002424 22 6 0.000008321 -0.000005618 -0.000005832 23 6 0.000001212 -0.000000249 0.000003111 24 6 -0.000003448 0.000002000 0.000005499 25 6 0.000005450 -0.000009307 -0.000001521 26 6 0.000000790 -0.000000920 0.000001099 27 6 0.000001607 -0.000002333 -0.000001211 28 6 -0.000005534 -0.000000630 0.000007685 29 6 0.000000057 0.000002514 -0.000004965 30 6 0.000001080 0.000000776 0.000001405 31 6 -0.000002004 0.000001461 0.000006933 32 1 0.000002718 -0.000001920 -0.000001477 33 1 0.000004025 0.000000847 0.000000703 34 1 0.000002139 0.000002184 -0.000007366 35 1 -0.000002545 0.000000965 0.000001228 36 1 0.000002730 0.000000125 0.000002953 37 1 -0.000001377 0.000001395 0.000001176 38 1 -0.000000103 -0.000000566 -0.000000284 39 1 -0.000000983 -0.000002252 -0.000002358 40 1 -0.000000462 0.000000864 -0.000002148 41 1 -0.000001841 0.000000414 -0.000000859 42 1 -0.000001191 0.000000746 0.000000511 43 1 -0.000001482 0.000002466 0.000001353 44 1 0.000002831 0.000001904 -0.000002229 45 1 -0.000000203 0.000001834 0.000002555 46 1 -0.000001706 0.000000912 -0.000000043 47 1 -0.000001381 0.000001128 0.000000078 48 1 -0.000001313 -0.000001122 -0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012265 RMS 0.000003803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011678 RMS 0.000002227 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 5.62D-09 DEPred=-1.89D-10 R=-2.98D+01 Trust test=-2.98D+01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00018 0.00287 0.00358 0.00525 0.00656 Eigenvalues --- 0.00879 0.01072 0.01396 0.01591 0.01707 Eigenvalues --- 0.01862 0.01912 0.02005 0.02078 0.02143 Eigenvalues --- 0.02153 0.02176 0.02202 0.02206 0.02210 Eigenvalues --- 0.02238 0.02247 0.02251 0.02256 0.02267 Eigenvalues --- 0.02309 0.02390 0.02471 0.02568 0.02681 Eigenvalues --- 0.02863 0.03285 0.04420 0.04585 0.04931 Eigenvalues --- 0.05058 0.05126 0.05300 0.05553 0.05646 Eigenvalues --- 0.05685 0.06082 0.06528 0.06955 0.07150 Eigenvalues --- 0.08280 0.08387 0.09195 0.09487 0.12781 Eigenvalues --- 0.14239 0.15268 0.15457 0.15627 0.15764 Eigenvalues --- 0.15865 0.15954 0.15986 0.15998 0.16018 Eigenvalues --- 0.16025 0.16060 0.16343 0.17337 0.18665 Eigenvalues --- 0.19098 0.19793 0.20977 0.21835 0.22090 Eigenvalues --- 0.22532 0.22734 0.23276 0.23705 0.23969 Eigenvalues --- 0.24223 0.24655 0.24715 0.24850 0.25179 Eigenvalues --- 0.25302 0.25618 0.26664 0.27055 0.28115 Eigenvalues --- 0.29578 0.30177 0.30470 0.31436 0.32686 Eigenvalues --- 0.33716 0.34389 0.34509 0.34630 0.34693 Eigenvalues --- 0.34848 0.34971 0.35384 0.35500 0.35537 Eigenvalues --- 0.35559 0.35584 0.35624 0.35637 0.35755 Eigenvalues --- 0.36014 0.36336 0.37034 0.37919 0.38394 Eigenvalues --- 0.39523 0.40982 0.41544 0.42554 0.43128 Eigenvalues --- 0.43571 0.44804 0.45430 0.45991 0.46337 Eigenvalues --- 0.46684 0.47348 0.47566 0.48186 0.49140 Eigenvalues --- 0.49627 0.50393 0.51114 0.51925 0.52770 Eigenvalues --- 0.53487 0.53649 0.55071 0.55978 0.60206 Eigenvalues --- 0.65339 0.68352 1.28007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.58325252D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01881 0.14283 0.79323 0.06493 -0.01981 Iteration 1 RMS(Cart)= 0.00025334 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27530 0.00000 0.00002 0.00000 0.00002 3.27532 R2 3.24652 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55981 0.00000 -0.00001 0.00000 -0.00001 2.55980 R4 2.54154 0.00000 0.00001 0.00000 0.00001 2.54156 R5 2.65413 0.00000 0.00002 0.00000 0.00002 2.65415 R6 1.84118 -0.00001 -0.00002 0.00000 -0.00002 1.84116 R7 2.55558 0.00001 0.00002 0.00000 0.00002 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49456 0.00000 -0.00001 0.00000 -0.00001 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49738 -0.00001 -0.00001 0.00000 -0.00001 2.49737 R13 2.46228 -0.00001 -0.00002 0.00000 -0.00002 2.46226 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00001 2.78673 R32 2.71259 -0.00001 -0.00003 0.00000 -0.00003 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64536 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64507 -0.00001 -0.00002 0.00000 -0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 -0.00001 0.00000 -0.00001 2.64402 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 -0.00001 0.00000 -0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11305 0.00000 0.00003 0.00000 0.00003 2.11308 A5 2.25547 -0.00001 -0.00004 0.00000 -0.00004 2.25544 A6 1.78842 -0.00001 -0.00002 0.00000 -0.00002 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00889 0.00000 0.00001 0.00000 0.00001 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15150 0.00000 -0.00001 0.00000 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90061 0.00000 -0.00005 0.00000 -0.00005 1.90056 A17 1.86032 0.00000 0.00004 0.00000 0.00004 1.86036 A18 1.93142 0.00000 -0.00005 0.00000 -0.00005 1.93137 A19 1.91783 0.00000 0.00004 0.00000 0.00004 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91346 0.00000 0.00004 0.00000 0.00004 1.91350 A22 1.92948 0.00000 -0.00003 0.00000 -0.00003 1.92945 A23 1.86970 0.00000 -0.00003 0.00000 -0.00003 1.86967 A24 1.91496 0.00000 0.00002 0.00000 0.00002 1.91498 A25 1.90812 0.00000 -0.00001 0.00000 -0.00001 1.90811 A26 1.92755 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94418 -0.00001 -0.00003 0.00000 -0.00003 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88486 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92290 0.00000 -0.00001 0.00000 -0.00001 1.92289 A34 1.92526 0.00000 0.00001 0.00000 0.00001 1.92527 A35 1.92875 0.00000 0.00003 0.00000 0.00003 1.92878 A36 1.89865 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89672 0.00000 -0.00002 0.00000 -0.00002 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14648 0.00000 -0.00003 0.00000 -0.00002 2.14646 A41 2.15182 0.00000 0.00003 0.00000 0.00003 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10967 0.00000 0.00004 0.00000 0.00003 2.10970 A44 2.24735 0.00000 -0.00003 0.00000 -0.00003 2.24732 A45 1.99295 0.00000 0.00000 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00001 0.00000 0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00001 2.08792 A55 2.09920 0.00000 -0.00001 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00001 0.00000 0.00001 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09283 0.00000 -0.00001 0.00000 -0.00001 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00001 0.00000 0.00001 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10635 0.00000 -0.00001 0.00000 -0.00001 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00001 0.00000 0.00001 2.09155 A66 2.09926 0.00000 0.00001 0.00000 0.00001 2.09926 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13826 0.00000 0.00001 0.00000 0.00001 2.13827 A75 2.06200 0.00000 -0.00001 0.00000 -0.00001 2.06198 A76 2.10259 0.00000 0.00001 0.00000 0.00001 2.10260 A77 2.11860 0.00000 0.00001 0.00000 0.00001 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00001 0.00000 0.00001 2.11826 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08375 0.00000 0.00001 0.00000 0.00001 2.08375 A82 2.05171 0.00000 -0.00001 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00002 0.00000 -0.00001 3.14153 A85 3.14187 0.00000 -0.00002 0.00000 -0.00001 3.14186 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00027 D2 3.12773 0.00000 -0.00013 0.00001 -0.00013 3.12760 D3 0.00805 0.00000 0.00001 0.00000 0.00001 0.00806 D4 -3.11311 0.00000 -0.00001 0.00000 -0.00001 -3.11312 D5 1.26525 0.00000 -0.00015 0.00001 -0.00014 1.26511 D6 -0.84810 0.00000 -0.00018 0.00001 -0.00017 -0.84827 D7 -2.94920 0.00000 -0.00015 0.00001 -0.00014 -2.94934 D8 0.00508 0.00000 -0.00002 0.00000 -0.00003 0.00506 D9 3.08681 0.00000 -0.00010 0.00000 -0.00011 3.08670 D10 -0.00611 0.00000 0.00005 0.00000 0.00005 -0.00605 D11 -3.14007 0.00000 0.00000 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D49 -3.13843 0.00000 -0.00004 0.00000 -0.00004 -3.13847 D50 2.04352 0.00000 -0.00001 0.00000 -0.00001 2.04350 D51 -1.06624 0.00000 -0.00001 0.00000 -0.00001 -1.06624 D52 -2.13100 0.00000 0.00001 0.00000 0.00000 -2.13100 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00713 0.00000 0.00000 0.00000 0.00000 1.00713 D55 3.10358 0.00000 -0.00001 0.00000 -0.00001 3.10357 D56 -1.08915 0.00000 0.00000 0.00000 0.00001 -1.08915 D57 -1.13147 0.00000 0.00000 0.00001 0.00001 -1.13146 D58 0.96498 0.00000 -0.00001 0.00001 0.00000 0.96498 D59 3.05543 0.00000 0.00001 0.00001 0.00002 3.05545 D60 3.08507 0.00000 0.00002 0.00000 0.00002 3.08509 D61 -1.10166 0.00000 0.00001 0.00000 0.00001 -1.10165 D62 0.98879 0.00000 0.00003 0.00000 0.00003 0.98882 D63 2.36932 0.00000 0.00037 -0.00003 0.00034 2.36966 D64 -0.78776 0.00000 0.00024 -0.00003 0.00021 -0.78755 D65 -1.76488 0.00000 0.00035 -0.00004 0.00031 -1.76457 D66 1.36123 0.00000 0.00021 -0.00003 0.00018 1.36141 D67 0.30933 0.00000 0.00033 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0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00002 3.13922 D87 -3.11608 0.00000 0.00002 0.00000 0.00002 -3.11605 D88 0.01587 0.00000 0.00001 0.00000 0.00001 0.01588 D89 3.13793 0.00000 0.00001 0.00000 0.00002 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00037 D91 0.00596 0.00000 0.00003 0.00000 0.00003 0.00599 D92 -3.13159 0.00000 0.00001 0.00000 0.00001 -3.13158 D93 -3.14151 0.00000 -0.00004 0.00000 -0.00005 -3.14155 D94 0.00325 0.00000 -0.00003 0.00000 -0.00003 0.00322 D95 -0.00396 0.00000 -0.00002 0.00000 -0.00002 -0.00399 D96 3.14079 0.00000 -0.00001 0.00000 0.00000 3.14079 D97 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00001 D98 -3.13502 0.00000 -0.00002 0.00000 -0.00002 -3.13504 D99 3.13837 0.00000 0.00001 0.00000 0.00002 3.13839 D100 0.00340 0.00000 -0.00004 0.00000 -0.00004 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00001 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D105 -0.02208 0.00000 -0.00002 0.00000 -0.00002 -0.02210 D106 3.10878 0.00000 -0.00001 0.00000 -0.00001 3.10876 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00223 0.00000 0.00001 0.00000 0.00001 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13174 0.00000 0.00001 0.00000 0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001423 0.000006 NO RMS Displacement 0.000253 0.000004 NO Predicted change in Energy=-5.487567D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927901 6.677479 2 9 0 -2.006633 10.812439 2.835591 3 9 0 2.412518 9.468877 0.000291 4 8 0 1.072996 8.393404 4.471698 5 7 0 1.117127 11.170074 5.084219 6 7 0 2.152187 10.906963 5.913867 7 7 0 2.698811 12.551867 4.461729 8 7 0 -0.511451 7.358166 6.486305 9 7 0 3.789845 4.281510 11.978313 10 6 0 3.071484 11.760123 5.502079 11 6 0 1.463166 12.146056 4.227216 12 6 0 -0.104862 10.396235 5.145460 13 6 0 -0.064426 9.169057 4.193662 14 6 0 -1.365215 8.319594 4.372336 15 6 0 -1.373908 7.104408 3.433687 16 6 0 -1.499462 7.859434 5.800525 17 6 0 -2.209274 7.235733 8.040690 18 6 0 -0.890991 7.007056 7.765410 19 6 0 2.997828 4.743886 11.268235 20 6 0 0.109623 6.428801 8.681407 21 6 0 -0.108415 6.398241 10.064247 22 6 0 0.832813 5.843322 10.916331 23 6 0 2.017457 5.315852 10.389503 24 6 0 2.251187 5.348602 9.010399 25 6 0 1.300490 5.902351 8.167274 26 6 0 0.062710 9.652298 2.751563 27 6 0 1.188256 9.325194 1.997444 28 6 0 1.313659 9.799292 0.701848 29 6 0 0.353469 10.599900 0.105919 30 6 0 -0.775092 10.932376 0.846868 31 6 0 -0.898896 10.457687 2.141345 32 1 0 4.042807 11.817572 5.972665 33 1 0 0.793136 12.525561 3.469282 34 1 0 0.904153 7.946052 5.320596 35 1 0 -2.219745 8.957262 4.136011 36 1 0 -2.757798 7.022162 8.945916 37 1 0 -1.011559 6.825360 10.485922 38 1 0 0.658233 5.825141 11.985884 39 1 0 3.169845 4.940049 8.605223 40 1 0 1.475261 5.923998 7.098113 41 1 0 1.961454 8.705075 2.430515 42 1 0 0.486039 10.953329 -0.909340 43 1 0 -1.558326 11.555677 0.432426 44 1 0 -0.946326 11.045125 4.900985 45 1 0 -0.210031 10.061593 6.177803 46 1 0 -0.494858 6.482315 3.614833 47 1 0 -2.270622 6.503212 3.600069 48 1 0 -1.365130 7.426825 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904425 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649046 4.244136 4.790036 0.000000 5 N 5.471968 3.865502 5.515290 2.843769 0.000000 6 N 5.994145 5.174988 6.091489 3.092326 1.352365 7 N 7.660687 5.273627 5.430582 4.464996 2.190564 8 N 2.553176 5.243595 7.421124 2.764205 4.375929 9 N 9.348826 12.642846 13.125503 8.979878 10.105655 10 C 7.269400 5.813393 5.996142 4.048510 2.083813 11 C 6.607049 3.969214 5.092686 3.780793 1.344149 12 C 4.096399 3.020837 5.802582 2.419222 1.447699 13 C 4.035560 2.883962 4.879498 1.404517 2.488619 14 C 2.848939 2.997879 5.891255 2.441350 3.846301 15 C 3.717720 3.808878 5.631691 2.954034 5.045706 16 C 1.733227 4.215246 7.178900 2.944222 4.280183 17 C 1.717993 6.318777 9.539177 4.985097 5.940092 18 C 2.539595 6.326825 8.790381 4.077713 5.343411 19 C 8.191565 11.531759 12.232526 7.950904 9.114548 20 C 3.986056 7.607128 9.481939 4.744407 6.036099 21 C 4.704283 8.679969 10.819756 6.054173 7.005214 22 C 6.078599 9.902168 11.610342 6.934976 7.903711 23 C 6.760587 10.171891 11.195509 6.736746 7.951638 24 C 6.292510 9.279591 9.908822 5.590953 7.112701 25 C 4.975489 7.966987 8.980887 4.462553 6.106370 26 C 5.265271 2.373851 3.622808 2.358889 2.976024 27 C 6.429399 3.622389 2.346930 2.646404 3.596779 28 C 7.599782 4.074760 1.344933 4.030659 4.595959 29 C 7.843668 3.614742 2.351606 4.944327 5.068701 30 C 6.923983 2.342241 3.608237 4.795957 4.646733 31 C 5.600104 1.354588 4.065380 3.685128 3.637629 32 H 8.070155 6.888197 6.621440 4.774684 3.125412 33 H 6.764986 3.342912 4.898940 4.261206 2.133151 34 H 4.126553 4.781642 5.735835 0.974299 3.239683 35 H 2.848930 2.275564 6.230874 3.357494 4.114650 36 H 2.453862 7.229560 10.618041 6.047637 6.865342 37 H 4.432327 8.684155 11.342881 6.555533 7.251637 38 H 6.777278 10.756511 12.649457 7.951792 8.741388 39 H 7.114971 9.724688 9.753394 5.780006 7.444752 40 H 4.914974 7.361354 7.988973 3.627373 5.630749 41 H 6.571627 4.511184 2.587052 2.247872 3.719039 42 H 8.877839 4.500863 2.596602 5.987763 6.030588 43 H 7.363385 2.555109 4.506558 5.765375 5.380140 44 H 4.130552 2.333291 6.146804 3.360591 2.075337 45 H 3.542125 3.868066 6.737265 2.709208 2.045973 46 H 4.208290 4.652167 5.517001 2.616227 5.170364 47 H 3.467257 4.384468 6.609491 3.938571 5.954758 48 H 4.613260 3.474530 4.914455 3.348390 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473993 6.432669 0.000000 9 N 9.129954 11.228900 7.624245 0.000000 10 C 1.320060 1.359439 5.760499 9.919037 0.000000 11 C 2.203382 1.321551 5.650353 11.284681 2.088278 12 C 2.438352 3.602058 3.345601 9.962253 3.475132 13 C 3.300423 4.376156 2.955566 9.967161 4.273114 14 C 4.630649 5.868256 2.474292 10.036516 5.726941 15 C 5.748396 6.878860 3.182248 10.375150 6.761319 16 C 4.757606 6.437142 1.302970 8.885009 6.016476 17 C 6.084706 8.072146 2.305147 7.760267 7.402773 18 C 5.281895 7.385521 1.379651 6.862025 6.589045 19 C 8.207795 10.362553 6.482002 1.159868 9.081936 20 C 5.646706 7.874104 2.463316 5.387437 6.877771 21 C 6.531811 8.782701 3.726334 4.831213 7.724953 22 C 7.239189 9.494652 4.871029 3.508718 8.326722 23 C 7.163100 9.378841 5.079505 2.595292 8.156378 24 C 6.363465 8.530990 4.247536 3.509226 7.354508 25 C 5.554222 7.739666 2.868481 4.831980 6.674817 26 C 3.992526 4.275652 4.420520 11.307954 4.589225 27 C 4.332381 4.331962 5.187300 11.481497 4.664536 28 C 5.393997 4.861278 6.538354 12.795940 5.475128 29 C 6.087850 5.318259 7.208762 13.881083 6.152419 30 C 5.851844 5.268584 6.681896 13.747063 6.095269 31 C 4.872666 4.765843 5.351245 12.525789 5.362349 32 H 2.099312 2.151382 6.394638 9.639711 1.080843 33 H 3.231543 2.148776 6.124243 12.220812 3.147861 34 H 3.267499 5.017169 1.925726 8.129040 4.390603 35 H 5.106456 6.100777 3.316513 10.930669 6.141602 36 H 6.956505 8.969959 3.347934 7.718693 8.263705 37 H 6.897279 9.102232 4.065824 5.634881 8.115529 38 H 8.057680 10.296879 5.827838 3.491396 9.115235 39 H 6.624431 8.679297 4.887642 3.492250 7.493503 40 H 5.166295 7.237143 2.525504 5.645478 6.257443 41 H 4.125340 4.412180 4.937495 10.680421 4.472135 42 H 7.023841 6.024953 8.283462 14.883545 6.960010 43 H 6.650934 5.945661 7.440733 14.656874 6.868648 44 H 3.262790 3.968658 4.036833 10.875034 4.124965 45 H 2.522773 4.196158 2.737617 9.113412 3.756321 46 H 5.645344 6.910587 3.002122 9.651426 6.643474 47 H 6.656420 7.875529 3.486544 10.576398 7.732454 48 H 6.074512 6.860995 4.184763 11.331385 6.938684 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760526 2.549244 1.563830 0.000000 15 C 5.839254 3.921322 2.560289 1.535517 0.000000 16 C 5.443123 2.968060 2.521200 1.506484 2.487519 17 C 7.220849 4.774900 4.810170 3.917143 4.683968 18 C 6.668597 4.355303 4.256153 3.668868 4.359645 19 C 10.330695 8.891800 8.888707 8.909279 9.277084 20 C 7.372849 5.318784 5.261097 4.931363 5.495077 21 C 8.341353 6.338646 6.491773 6.137508 6.787081 22 C 9.212277 7.410209 7.553795 7.333970 7.902526 23 C 9.215894 7.603586 7.587480 7.528030 7.942522 24 C 8.348963 6.779920 6.569542 6.589141 6.879236 25 C 7.384739 5.594763 5.322025 5.229780 5.568141 26 C 3.218331 2.512422 1.526216 2.538104 3.003482 27 C 3.606206 3.567813 2.533173 3.629264 3.682305 28 C 4.237673 4.702577 3.806453 4.778949 4.684908 29 C 4.539505 5.064436 4.351045 5.133808 5.126045 30 C 4.231970 4.383440 3.849074 4.427617 4.658707 31 C 3.575022 3.107889 2.562990 3.125095 3.624951 32 H 3.131939 4.461796 5.200850 6.636535 7.615847 33 H 1.080476 2.854821 3.539246 4.812914 5.838343 34 H 4.375843 2.655594 1.924542 2.487721 3.075443 35 H 4.872428 2.749975 2.166468 1.092105 2.154476 36 H 8.144750 5.732880 5.869185 4.953812 5.683888 37 H 8.579363 6.487972 6.781040 6.303471 7.067049 38 H 10.039861 8.262482 8.510154 8.263338 8.882916 39 H 8.602687 7.243178 6.914252 7.064377 7.216296 40 H 6.852459 5.129380 4.619185 4.608366 4.789483 41 H 3.913665 3.807967 2.725465 3.871174 3.833162 42 H 5.362983 6.109020 5.433900 6.185451 6.093889 43 H 4.886552 5.066513 4.698361 5.102197 5.371720 44 H 2.733435 1.090362 2.190362 2.807750 4.226705 45 H 3.308982 1.090311 2.180513 2.762014 4.198777 46 H 6.023855 4.220626 2.781887 2.169545 1.092036 47 H 6.795305 4.715334 3.510895 2.171498 1.092344 48 H 5.800460 4.242357 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613642 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716930 3.034763 2.503545 3.719572 1.400258 22 C 5.972913 4.411622 3.775458 2.453546 2.420883 23 C 6.316427 5.202703 4.266744 1.435424 2.792145 24 C 5.538496 4.939363 3.764804 2.453768 2.421024 25 C 4.155889 3.756644 2.486857 3.720074 1.399873 26 C 3.866641 6.243120 5.748522 10.258710 6.749532 27 C 4.882183 7.240848 6.554881 10.498119 7.363960 28 C 6.137851 8.534723 7.908917 11.833938 8.745472 29 C 6.585746 8.991432 8.551316 12.879551 9.539210 30 C 5.874215 8.214202 7.955362 12.693984 9.079918 31 C 4.527825 6.848383 6.598259 11.451293 7.747351 32 H 6.812726 8.022374 7.120208 8.897869 7.200422 33 H 5.697670 7.608844 7.193531 11.235604 8.050088 34 H 2.452590 4.194865 3.175117 7.071899 3.772053 35 H 2.120056 4.267351 4.329137 9.790006 5.699096 36 H 3.489688 1.079781 2.208799 6.611424 2.940093 37 H 4.822894 2.753559 2.729238 4.584728 2.161153 38 H 6.859494 5.077098 4.648594 2.675414 3.403667 39 H 6.179933 5.875694 4.633379 2.675762 3.403989 40 H 3.778707 4.023046 2.686531 4.593560 2.150956 41 H 4.904082 7.143389 6.283376 9.740143 6.905386 42 H 7.650927 10.059238 9.629152 13.898187 10.611101 43 H 6.517834 8.773330 8.654937 13.585794 9.854573 44 H 3.356152 5.095512 4.951160 9.787943 6.059461 45 H 2.579627 3.931005 3.509187 8.029998 4.423504 46 H 2.771811 4.805733 4.202328 8.590433 5.102786 47 H 2.697412 4.501052 4.416707 9.468504 5.611693 48 H 3.440361 5.716474 5.412466 10.249612 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005843 9.042388 8.997995 7.904698 6.702547 27 C 8.678809 9.581039 9.337508 8.131706 7.056576 28 C 10.062006 10.964332 10.698001 9.472044 8.421337 29 C 10.818298 11.820313 11.680844 10.510339 9.378127 30 C 10.293829 11.396399 11.419525 10.343120 9.121268 31 C 8.937357 10.064371 10.147694 9.121934 7.867669 32 H 7.958821 8.392589 8.116826 7.367856 6.879422 33 H 9.047122 10.005620 10.068183 9.183606 8.136059 34 H 5.091487 5.978195 5.818180 4.709129 3.526667 35 H 6.793400 8.061480 8.385696 7.534674 6.162436 36 H 2.942647 4.262004 5.272428 5.281561 4.281350 37 H 1.084394 2.133391 3.385683 3.873434 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147629 40 H 3.395716 3.872730 3.390733 2.142424 1.083568 41 H 8.238915 9.026214 8.650749 7.392208 6.418921 42 H 11.896294 12.887161 12.719679 11.529524 10.419244 43 H 11.021496 12.176239 12.282712 11.252635 9.998040 44 H 6.996778 8.149139 8.469498 7.717625 6.493455 45 H 5.341809 6.429228 6.724743 6.024407 4.851697 46 H 6.461528 7.448684 7.319051 6.159399 4.927916 47 H 6.817020 7.974613 8.117503 7.145037 5.828657 48 H 7.844080 8.946215 8.938024 7.824634 6.542561 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559234 5.492066 6.269228 7.036522 7.090100 33 H 3.050293 3.544683 3.919462 3.900473 3.445959 34 H 3.196753 3.609167 4.993498 5.876990 5.634912 35 H 2.758509 4.040213 4.998744 5.055822 4.099580 36 H 7.296773 8.316043 9.604889 10.031239 9.209532 37 H 8.304573 9.118257 10.487088 11.129012 10.480212 38 H 10.013713 10.597180 11.981358 12.807215 12.337582 39 H 8.131723 8.174285 9.461555 10.592642 10.567052 40 H 5.898136 6.137371 7.480389 8.486062 8.320216 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993139 4.928731 4.988021 4.059298 45 H 3.461363 4.469104 5.690037 6.121689 5.431061 46 H 3.332402 3.678421 4.770592 5.476006 5.248162 47 H 4.010130 4.742977 5.666648 5.989808 5.425331 48 H 2.668727 3.205898 3.956610 4.270779 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399119 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434741 5.026431 4.940808 0.000000 35 H 2.823936 7.125604 4.717493 3.490634 0.000000 36 H 7.846053 8.836538 8.537567 5.235113 5.212418 37 H 9.101564 8.416548 9.218592 5.621966 6.806327 38 H 10.990909 9.139112 10.837266 6.998915 8.928238 39 H 9.422352 7.415709 9.463965 4.995818 8.072146 40 H 7.124641 6.526341 7.564016 2.752169 5.623860 41 H 3.367027 5.154270 4.127968 3.169633 4.522692 42 H 3.386796 7.794839 4.662463 6.930413 6.063095 43 H 2.135611 7.882609 3.961382 6.556477 4.572284 44 H 2.821870 5.161068 2.695773 3.633813 2.562412 45 H 4.113930 4.605668 3.796521 2.540024 3.070409 46 H 4.258873 7.390178 6.180690 2.647523 3.061409 47 H 4.432537 8.586677 6.758136 3.888598 2.512406 48 H 3.076588 7.833205 5.640907 3.742586 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726894 2.457342 0.000000 39 H 6.291917 4.957375 4.303539 0.000000 40 H 4.747540 4.298137 4.956573 2.472075 0.000000 41 H 8.219124 8.789865 10.064665 7.332302 5.455020 42 H 11.095163 12.212081 13.878572 11.571053 9.507472 43 H 9.719620 11.124192 13.085663 11.528953 9.238497 44 H 5.985577 7.000156 8.945313 8.242342 6.075968 45 H 4.836498 5.447526 7.241216 6.598950 4.561455 46 H 5.816595 6.899023 8.475611 6.380645 4.040584 47 H 5.393026 7.007424 8.908416 7.556040 5.157852 48 H 6.714297 8.125813 9.936707 8.085642 5.700135 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984980 4.539078 0.000000 45 H 4.538465 7.176859 6.087655 1.771928 0.000000 46 H 3.518059 6.435858 6.082572 4.762063 4.411482 47 H 4.911876 6.909232 6.005725 4.906640 4.853125 48 H 3.563947 5.171990 4.573544 4.424020 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724929445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300364944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000192 -0.000106 0.000089 Rot= 1.000000 0.000003 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3673 3672. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001878 0.000001246 2 9 0.000000313 0.000001935 0.000001302 3 9 -0.000001722 -0.000000542 -0.000000577 4 8 -0.000000508 0.000000023 -0.000000789 5 7 0.000001858 -0.000000705 0.000000277 6 7 0.000001400 -0.000001354 -0.000000397 7 7 0.000002094 -0.000001190 -0.000000252 8 7 0.000000081 0.000000365 0.000000457 9 7 0.000000015 -0.000003074 -0.000001812 10 6 0.000001993 -0.000001679 -0.000000951 11 6 0.000002081 -0.000000433 -0.000000170 12 6 0.000000946 0.000000711 0.000000598 13 6 0.000000211 -0.000000121 0.000000356 14 6 -0.000000544 0.000001333 0.000000542 15 6 -0.000001832 0.000001176 0.000000444 16 6 -0.000000781 0.000001184 0.000000536 17 6 0.000000268 0.000001191 0.000000912 18 6 -0.000000177 0.000000498 0.000000296 19 6 -0.000000124 -0.000002602 -0.000001781 20 6 0.000000004 -0.000000333 -0.000000252 21 6 0.000000444 -0.000000282 -0.000000034 22 6 0.000000279 -0.000000983 -0.000000456 23 6 -0.000000017 -0.000001724 -0.000001089 24 6 -0.000000465 -0.000001787 -0.000001331 25 6 -0.000000719 -0.000000917 -0.000000768 26 6 -0.000000305 0.000000651 0.000000248 27 6 -0.000001048 -0.000000018 -0.000000050 28 6 -0.000000864 0.000000047 -0.000000616 29 6 -0.000000845 0.000000688 0.000000452 30 6 -0.000000425 0.000001383 0.000000841 31 6 0.000000020 0.000001199 0.000000466 32 1 0.000002234 -0.000002460 -0.000000995 33 1 0.000001731 -0.000000096 0.000000345 34 1 -0.000000530 -0.000000492 -0.000000073 35 1 -0.000000158 0.000001792 0.000001134 36 1 0.000000399 0.000001493 0.000001006 37 1 0.000000972 0.000000161 0.000000260 38 1 0.000000894 -0.000001088 -0.000000511 39 1 -0.000001019 -0.000002243 -0.000001649 40 1 -0.000000991 -0.000000993 -0.000000825 41 1 -0.000001076 -0.000000665 -0.000000603 42 1 -0.000000990 0.000000786 0.000000257 43 1 -0.000000042 0.000001891 0.000001171 44 1 0.000001372 0.000000859 0.000000993 45 1 0.000001237 0.000000205 0.000000399 46 1 -0.000002004 0.000000806 0.000000084 47 1 -0.000001993 0.000001972 0.000000782 48 1 -0.000001959 0.000001557 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000377 RMS 0.000000081 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -5.46D-09 DEPred=-5.49D-09 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00001 0.00136 0.00272 0.00487 0.00667 Eigenvalues --- 0.00774 0.00909 0.01218 0.01440 0.01604 Eigenvalues --- 0.01670 0.01815 0.01864 0.01993 0.02071 Eigenvalues --- 0.02145 0.02160 0.02171 0.02190 0.02208 Eigenvalues --- 0.02211 0.02242 0.02250 0.02255 0.02277 Eigenvalues --- 0.02307 0.02343 0.02505 0.02524 0.02599 Eigenvalues --- 0.02700 0.02989 0.03605 0.03857 0.04422 Eigenvalues --- 0.04759 0.04916 0.05347 0.05534 0.05667 Eigenvalues --- 0.05704 0.06161 0.06350 0.06532 0.07155 Eigenvalues --- 0.08099 0.08646 0.09002 0.09256 0.12299 Eigenvalues --- 0.12968 0.13383 0.14318 0.15497 0.15625 Eigenvalues --- 0.15857 0.15928 0.15985 0.15988 0.16001 Eigenvalues --- 0.16009 0.16024 0.16192 0.16497 0.18638 Eigenvalues --- 0.18892 0.19824 0.20630 0.21697 0.22026 Eigenvalues --- 0.22151 0.22632 0.22952 0.23414 0.23710 Eigenvalues --- 0.24254 0.24557 0.24681 0.24939 0.25038 Eigenvalues --- 0.25502 0.25755 0.26243 0.26641 0.27981 Eigenvalues --- 0.28219 0.29744 0.30221 0.31349 0.32647 Eigenvalues --- 0.32914 0.34049 0.34285 0.34525 0.34638 Eigenvalues --- 0.34658 0.34850 0.35202 0.35359 0.35431 Eigenvalues --- 0.35499 0.35546 0.35585 0.35623 0.35741 Eigenvalues --- 0.35773 0.36044 0.36236 0.36857 0.38458 Eigenvalues --- 0.38630 0.40805 0.41125 0.41964 0.42632 Eigenvalues --- 0.42751 0.43551 0.44883 0.45907 0.46209 Eigenvalues --- 0.46654 0.46902 0.47267 0.47947 0.48064 Eigenvalues --- 0.48400 0.50086 0.50724 0.52039 0.52358 Eigenvalues --- 0.52979 0.53299 0.54335 0.55944 0.60726 Eigenvalues --- 0.64954 0.67540 1.27499 Eigenvalue 1 is 5.91D-06 Eigenvector: D32 D35 D31 D30 D34 1 -0.26811 -0.25831 -0.25172 -0.24704 -0.24191 D33 D19 D38 D37 D36 1 -0.23724 -0.23658 -0.20785 -0.19146 -0.18679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-3.45914247D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54620 0.01425 0.06198 0.38552 -0.00796 Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.280187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927856 6.677463 2 9 0 -2.006635 10.812446 2.835597 3 9 0 2.412511 9.468887 0.000288 4 8 0 1.072989 8.393391 4.471686 5 7 0 1.117140 11.170054 5.084225 6 7 0 2.152194 10.906939 5.913878 7 7 0 2.698832 12.551844 4.461746 8 7 0 -0.511452 7.358167 6.486302 9 7 0 3.789858 4.281565 11.978329 10 6 0 3.071496 11.760096 5.502097 11 6 0 1.463187 12.146037 4.227226 12 6 0 -0.104855 10.396224 5.145465 13 6 0 -0.064428 9.169051 4.193660 14 6 0 -1.365221 8.319594 4.372332 15 6 0 -1.373926 7.104416 3.433674 16 6 0 -1.499468 7.859422 5.800518 17 6 0 -2.209285 7.235692 8.040675 18 6 0 -0.890996 7.007042 7.765402 19 6 0 2.997839 4.743929 11.268244 20 6 0 0.109623 6.428800 8.681403 21 6 0 -0.108412 6.398258 10.064244 22 6 0 0.832819 5.843352 10.916332 23 6 0 2.017464 5.315880 10.389507 24 6 0 2.251190 5.348614 9.010402 25 6 0 1.300489 5.902349 8.167273 26 6 0 0.062705 9.652300 2.751562 27 6 0 1.188250 9.325197 1.997441 28 6 0 1.313654 9.799300 0.701846 29 6 0 0.353466 10.599915 0.105923 30 6 0 -0.775095 10.932389 0.846874 31 6 0 -0.898899 10.457694 2.141348 32 1 0 4.042817 11.817541 5.972689 33 1 0 0.793162 12.525544 3.469288 34 1 0 0.904148 7.946044 5.320587 35 1 0 -2.219748 8.957270 4.136016 36 1 0 -2.757811 7.022104 8.945896 37 1 0 -1.011557 6.825380 10.485915 38 1 0 0.658243 5.825185 11.985886 39 1 0 3.169849 4.940058 8.605229 40 1 0 1.475257 5.923984 7.098110 41 1 0 1.961447 8.705073 2.430508 42 1 0 0.486037 10.953349 -0.909334 43 1 0 -1.558326 11.555695 0.432435 44 1 0 -0.946316 11.045121 4.900997 45 1 0 -0.210023 10.061577 6.177806 46 1 0 -0.494878 6.482318 3.614810 47 1 0 -2.270643 6.503223 3.600055 48 1 0 -1.365152 7.426842 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649052 4.244137 4.790033 0.000000 5 N 5.471996 3.865511 5.515285 2.843766 0.000000 6 N 5.994169 5.174997 6.091495 3.092332 1.352365 7 N 7.660715 5.273640 5.430581 4.464996 2.190564 8 N 2.553175 5.243593 7.421124 2.764204 4.375913 9 N 9.348824 12.642835 13.125504 8.979875 10.105611 10 C 7.269424 5.813405 5.996150 4.048515 2.083813 11 C 6.607078 3.969226 5.092677 3.780788 1.344150 12 C 4.096426 3.020844 5.802580 2.419222 1.447699 13 C 4.035570 2.883964 4.879498 1.404516 2.488619 14 C 2.848938 2.997879 5.891257 2.441349 3.846300 15 C 3.717703 3.808871 5.631693 2.954035 5.045705 16 C 1.733226 4.215249 7.178902 2.944224 4.280187 17 C 1.717993 6.318787 9.539181 4.985104 5.940109 18 C 2.539594 6.326826 8.790383 4.077715 5.343406 19 C 8.191563 11.531747 12.232525 7.950900 9.114505 20 C 3.986054 7.607124 9.481940 4.744408 6.036080 21 C 4.704282 8.679957 10.819752 6.054169 7.005185 22 C 6.078597 9.902155 11.610338 6.934972 7.903674 23 C 6.760584 10.171881 11.195508 6.736743 7.951601 24 C 6.292507 9.279589 9.908827 5.590954 7.112673 25 C 4.975486 7.966988 8.980893 4.462556 6.106351 26 C 5.265279 2.373851 3.622808 2.358888 2.976025 27 C 6.429404 3.622389 2.346930 2.646401 3.596775 28 C 7.599787 4.074761 1.344933 4.030657 4.595957 29 C 7.843675 3.614742 2.351606 4.944325 5.068702 30 C 6.923993 2.342241 3.608237 4.795955 4.646738 31 C 5.600115 1.354588 4.065380 3.685128 3.637635 32 H 8.070177 6.888209 6.621454 4.774692 3.125411 33 H 6.765016 3.342923 4.898919 4.261196 2.133151 34 H 4.126558 4.781642 5.735834 0.974299 3.239672 35 H 2.848933 2.275563 6.230876 3.357492 4.114648 36 H 2.453863 7.229572 10.618045 6.047645 6.865365 37 H 4.432325 8.684137 11.342872 6.555527 7.251606 38 H 6.777276 10.756493 12.649450 7.951785 8.741347 39 H 7.114968 9.724689 9.753403 5.780009 7.444725 40 H 4.914971 7.361363 7.988984 3.627381 5.630740 41 H 6.571629 4.511185 2.587053 2.247868 3.719032 42 H 8.877846 4.500863 2.596602 5.987761 6.030589 43 H 7.363396 2.555109 4.506558 5.765374 5.380147 44 H 4.130582 2.333301 6.146803 3.360591 2.075339 45 H 3.542156 3.868072 6.737262 2.709208 2.045972 46 H 4.208274 4.652160 5.516998 2.616227 5.170363 47 H 3.467230 4.384461 6.609494 3.938572 5.954758 48 H 4.613245 3.474518 4.914460 3.348392 5.237526 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473976 6.432653 0.000000 9 N 9.129900 11.228840 7.624244 0.000000 10 C 1.320060 1.359439 5.760483 9.918974 0.000000 11 C 2.203382 1.321551 5.650338 11.284631 2.088278 12 C 2.438351 3.602058 3.345588 9.962222 3.475131 13 C 3.300427 4.376159 2.955561 9.967151 4.273119 14 C 4.630650 5.868258 2.474294 10.036518 5.726944 15 C 5.748401 6.878863 3.182262 10.375176 6.761325 16 C 4.757609 6.437146 1.302971 8.885008 6.016480 17 C 6.084719 8.072162 2.305148 7.760264 7.402787 18 C 5.281888 7.385514 1.379651 6.862024 6.589037 19 C 8.207743 10.362497 6.482001 1.159868 9.081876 20 C 5.646682 7.874082 2.463315 5.387436 6.877746 21 C 6.531775 8.782666 3.726330 4.831212 7.724915 22 C 7.239144 9.494606 4.871026 3.508716 8.326672 23 C 7.163054 9.378795 5.079504 2.595292 8.156328 24 C 6.363430 8.530954 4.247538 3.509227 7.354469 25 C 5.554198 7.739643 2.868484 4.831981 6.674791 26 C 3.992533 4.275657 4.420518 11.307947 4.589234 27 C 4.332387 4.331964 5.187299 11.481494 4.664544 28 C 5.394004 4.861281 6.538354 12.795938 5.475138 29 C 6.087858 5.318266 7.208762 13.881078 6.152430 30 C 5.851854 5.268595 6.681895 13.747055 6.095282 31 C 4.872676 4.765855 5.351243 12.525781 5.362362 32 H 2.099312 2.151382 6.394621 9.639638 1.080843 33 H 3.231543 2.148776 6.124229 12.220767 3.147861 34 H 3.267493 5.017159 1.925725 8.129037 4.390596 35 H 5.106454 6.100777 3.316512 10.930665 6.141602 36 H 6.956524 8.969981 3.347935 7.718689 8.263724 37 H 6.897243 9.102196 4.065817 5.634880 8.115490 38 H 8.057630 10.296826 5.827834 3.491394 9.115179 39 H 6.624398 8.679262 4.887646 3.492252 7.493465 40 H 5.166284 7.237132 2.525511 5.645480 6.257431 41 H 4.125344 4.412177 4.937494 10.680421 4.472140 42 H 7.023849 6.024960 8.283462 14.883540 6.960021 43 H 6.650944 5.945675 7.440732 14.656865 6.868661 44 H 3.262788 3.968659 4.036822 10.875001 4.124964 45 H 2.522769 4.196156 2.737601 9.113377 3.756317 46 H 5.645349 6.910588 3.002141 9.651462 6.643479 47 H 6.656423 7.875531 3.486560 10.576431 7.732459 48 H 6.074517 6.860998 4.184775 11.331412 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346219 1.553552 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839253 3.921323 2.560289 1.535517 0.000000 16 C 5.443128 2.968065 2.521202 1.506484 2.487518 17 C 7.220867 4.774916 4.810177 3.917145 4.683964 18 C 6.668593 4.355300 4.256152 3.668869 4.359653 19 C 10.330648 8.891770 8.888697 8.909280 9.277108 20 C 7.372830 5.318770 5.261093 4.931364 5.495092 21 C 8.341323 6.338623 6.491763 6.137504 6.787094 22 C 9.212238 7.410181 7.553783 7.333968 7.902543 23 C 9.215855 7.603559 7.587471 7.528031 7.942544 24 C 8.348934 6.779902 6.569539 6.589146 6.879260 25 C 7.384720 5.594751 5.322024 5.229786 5.568162 26 C 3.218331 2.512423 1.526217 2.538104 3.003481 27 C 3.606199 3.567811 2.533172 3.629264 3.682306 28 C 4.237668 4.702577 3.806453 4.778951 4.684909 29 C 4.539505 5.064437 4.351046 5.133809 5.126043 30 C 4.231976 4.383443 3.849076 4.427618 4.658702 31 C 3.575029 3.107893 2.562992 3.125095 3.624945 32 H 3.131939 4.461796 5.200856 6.636539 7.615855 33 H 1.080476 2.854821 3.539241 4.812912 5.838336 34 H 4.375832 2.655586 1.924539 2.487723 3.075452 35 H 4.872428 2.749972 2.166466 1.092105 2.154476 36 H 8.144775 5.732900 5.869194 4.953814 5.683881 37 H 8.579331 6.487946 6.781026 6.303463 7.067056 38 H 10.039816 8.262450 8.510140 8.263334 8.882932 39 H 8.602659 7.243162 6.914251 7.064385 7.216324 40 H 6.852450 5.129378 4.619191 4.608376 4.789506 41 H 3.913654 3.807963 2.725463 3.871174 3.833165 42 H 5.362982 6.109020 5.433901 6.185452 6.093887 43 H 4.886561 5.066517 4.698363 5.102198 5.371714 44 H 2.733438 1.090361 2.190364 2.807751 4.226706 45 H 3.308982 1.090311 2.180514 2.762015 4.198778 46 H 6.023851 4.220626 2.781885 2.169544 1.092037 47 H 6.795305 4.715335 3.510895 2.171498 1.092344 48 H 5.800457 4.242355 2.824885 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716927 3.034764 2.503544 3.719572 1.400258 22 C 5.972910 4.411622 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720075 1.399873 26 C 3.866643 6.243127 5.748523 10.258703 6.749530 27 C 4.882184 7.240853 6.554882 10.498115 7.363959 28 C 6.137853 8.534728 7.908919 11.833935 8.745472 29 C 6.585748 8.991438 8.551317 12.879545 9.539209 30 C 5.874217 8.214209 7.955363 12.693976 9.079916 31 C 4.527828 6.848391 6.598260 11.451284 7.747349 32 H 6.812729 8.022386 7.120198 8.897801 7.200394 33 H 5.697673 7.608863 7.193528 11.235562 8.050071 34 H 2.452593 4.194871 3.175120 7.071896 3.772053 35 H 2.120056 4.267353 4.329135 9.790002 5.699093 36 H 3.489689 1.079781 2.208799 6.611421 2.940092 37 H 4.822887 2.753562 2.729236 4.584728 2.161153 38 H 6.859491 5.077099 4.648593 2.675413 3.403667 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778712 4.023041 2.686531 4.593561 2.150956 41 H 4.904082 7.143392 6.283377 9.740141 6.905386 42 H 7.650930 10.059243 9.629153 13.898182 10.611101 43 H 6.517837 8.773339 8.654939 13.585785 9.854571 44 H 3.356158 5.095528 4.951157 9.787912 6.059446 45 H 2.579633 3.931024 3.509183 8.029964 4.423487 46 H 2.771811 4.805730 4.202339 8.590467 5.102808 47 H 2.697410 4.501042 4.416715 9.468535 5.611711 48 H 3.440360 5.716469 5.412472 10.249637 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005834 9.042379 8.997989 7.904698 6.702549 27 C 8.678803 9.581033 9.337505 8.131709 7.056580 28 C 10.062000 10.964326 10.697999 9.472048 8.421342 29 C 10.818290 11.820305 11.680839 10.510341 9.378131 30 C 10.293819 11.396388 11.419518 10.343120 9.121271 31 C 8.937347 10.064360 10.147687 9.121933 7.867671 32 H 7.958779 8.392534 8.116769 7.367812 6.879394 33 H 9.047094 10.005585 10.068148 9.183579 8.136041 34 H 5.091483 5.978190 5.818177 4.709130 3.526670 35 H 6.793392 8.061472 8.385692 7.534675 6.162439 36 H 2.942652 4.262006 5.272425 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873434 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238910 9.026209 8.650748 7.392211 6.418925 42 H 11.896287 12.887152 12.719675 11.529527 10.419248 43 H 11.021486 12.176228 12.282705 11.252635 9.998043 44 H 6.996752 8.149109 8.469471 7.717607 6.493443 45 H 5.341782 6.429197 6.724713 6.024384 4.851681 46 H 6.461549 7.448710 7.319082 6.159431 4.927944 47 H 6.817037 7.974636 8.117531 7.145065 5.828681 48 H 7.844092 8.946231 8.938046 7.824659 6.542582 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559245 5.492079 6.269243 7.036537 7.090116 33 H 3.050284 3.544665 3.919445 3.900462 3.445958 34 H 3.196752 3.609166 4.993498 5.876989 5.634911 35 H 2.758509 4.040213 4.998746 5.055824 4.099582 36 H 7.296781 8.316048 9.604895 10.031246 9.209541 37 H 8.304560 9.118247 10.487078 11.128999 10.480197 38 H 10.013701 10.597171 11.981348 12.807203 12.337568 39 H 8.131726 8.174292 9.461562 10.592648 10.567056 40 H 5.898146 6.137382 7.480400 8.486073 8.320226 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993138 4.928732 4.988023 4.059303 45 H 3.461363 4.469103 5.690037 6.121690 5.431064 46 H 3.332398 3.678418 4.770589 5.476000 5.248154 47 H 4.010129 4.742978 5.666650 5.989807 5.425327 48 H 2.668724 3.205900 3.956612 4.270776 3.875382 31 32 33 34 35 31 C 0.000000 32 H 6.399133 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434741 5.026427 4.940794 0.000000 35 H 2.823935 7.125604 4.717492 3.490632 0.000000 36 H 7.846063 8.836555 8.537593 5.235119 5.212420 37 H 9.101548 8.416506 9.218564 5.621959 6.806313 38 H 10.990894 9.139049 10.837225 6.998909 8.928228 39 H 9.422355 7.415666 9.463938 4.995821 8.072150 40 H 7.124650 6.526327 7.564007 2.752178 5.623868 41 H 3.367027 5.154280 4.127947 3.169631 4.522692 42 H 3.386795 7.794854 4.662452 6.930412 6.063098 43 H 2.135611 7.882625 3.961386 6.556477 4.572286 44 H 2.821875 5.161066 2.695780 3.633807 2.562410 45 H 4.113934 4.605662 3.796522 2.540016 3.070407 46 H 4.258866 7.390187 6.180680 2.647535 3.061409 47 H 4.432532 8.586683 6.758132 3.888606 2.512407 48 H 3.076578 7.833215 5.640896 3.742594 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291909 4.957375 4.303539 0.000000 40 H 4.747530 4.298136 4.956574 2.472075 0.000000 41 H 8.219127 8.789856 10.064658 7.332309 5.455030 42 H 11.095170 12.212068 13.878560 11.571060 9.507483 43 H 9.719631 11.124175 13.085646 11.528957 9.238508 44 H 5.985598 7.000126 8.945278 8.242326 6.075967 45 H 4.836522 5.447497 7.241180 6.598930 4.561448 46 H 5.816590 6.899038 8.475637 6.380679 4.040613 47 H 5.393013 7.007435 8.908438 7.556071 5.157875 48 H 6.714290 8.125817 9.936721 8.085672 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475961 5.984982 4.539084 0.000000 45 H 4.538461 7.176860 6.087660 1.771928 0.000000 46 H 3.518059 6.435852 6.082564 4.762063 4.411484 47 H 4.911879 6.909232 6.005720 4.906641 4.853127 48 H 3.563953 5.171987 4.573534 4.424018 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725251575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300687188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000046 -0.000008 0.000003 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 1.15D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3673 3512. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2928 901. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 0.000002063 0.000001255 2 9 0.000000480 0.000001780 0.000001264 3 9 -0.000001463 -0.000000609 -0.000000765 4 8 -0.000000283 -0.000000483 0.000000070 5 7 0.000001247 -0.000000169 -0.000000071 6 7 0.000001883 -0.000001373 -0.000000173 7 7 0.000002138 -0.000001297 -0.000000304 8 7 -0.000000384 0.000000264 0.000000177 9 7 -0.000000088 -0.000002953 -0.000002077 10 6 0.000002049 -0.000001644 -0.000000804 11 6 0.000002031 -0.000000691 0.000000008 12 6 0.000001047 0.000000092 0.000000216 13 6 -0.000000223 0.000000629 0.000000136 14 6 -0.000000722 0.000001199 0.000000577 15 6 -0.000001661 0.000001295 0.000000403 16 6 -0.000000027 0.000001313 0.000001039 17 6 0.000000362 0.000001490 0.000000607 18 6 0.000000055 0.000000397 0.000000155 19 6 0.000000030 -0.000002920 -0.000001343 20 6 -0.000000049 -0.000000255 -0.000000201 21 6 0.000000509 -0.000000388 -0.000000030 22 6 0.000000242 -0.000000994 -0.000000522 23 6 -0.000000091 -0.000001589 -0.000001173 24 6 -0.000000543 -0.000001644 -0.000001468 25 6 -0.000000446 -0.000001075 -0.000000773 26 6 -0.000000553 0.000000554 0.000000261 27 6 -0.000000737 -0.000000056 -0.000000301 28 6 -0.000001301 0.000000166 -0.000000018 29 6 -0.000000863 0.000000627 0.000000236 30 6 -0.000000232 0.000001348 0.000000659 31 6 -0.000000046 0.000001409 0.000000971 32 1 0.000002258 -0.000002446 -0.000001042 33 1 0.000001709 0.000000008 0.000000388 34 1 -0.000000195 -0.000000523 -0.000000315 35 1 -0.000000393 0.000001760 0.000001133 36 1 0.000000446 0.000001532 0.000000981 37 1 0.000000963 0.000000136 0.000000339 38 1 0.000000856 -0.000001137 -0.000000465 39 1 -0.000000971 -0.000002252 -0.000001657 40 1 -0.000000962 -0.000000930 -0.000000735 41 1 -0.000001115 -0.000000593 -0.000000664 42 1 -0.000001038 0.000000782 0.000000288 43 1 -0.000000102 0.000001895 0.000001169 44 1 0.000001348 0.000000990 0.000000804 45 1 0.000001205 0.000000156 0.000000445 46 1 -0.000002074 0.000000780 0.000000037 47 1 -0.000002015 0.000001931 0.000000779 48 1 -0.000001949 0.000001427 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000600 RMS 0.000000109 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= 1.36D-12 DEPred=-1.28D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00093 0.00166 0.00309 0.00525 Eigenvalues --- 0.00539 0.00716 0.00765 0.01147 0.01590 Eigenvalues --- 0.01632 0.01819 0.01858 0.01915 0.02013 Eigenvalues --- 0.02116 0.02131 0.02155 0.02180 0.02191 Eigenvalues --- 0.02209 0.02215 0.02231 0.02242 0.02253 Eigenvalues --- 0.02257 0.02301 0.02319 0.02413 0.02516 Eigenvalues --- 0.02687 0.02933 0.03375 0.04019 0.04205 Eigenvalues --- 0.04513 0.04624 0.05158 0.05475 0.05541 Eigenvalues --- 0.05610 0.05721 0.06057 0.06332 0.07480 Eigenvalues --- 0.07663 0.08253 0.08641 0.09185 0.11469 Eigenvalues --- 0.11969 0.13012 0.13867 0.15342 0.15479 Eigenvalues --- 0.15731 0.15799 0.15913 0.15951 0.15991 Eigenvalues --- 0.16009 0.16029 0.16208 0.16398 0.17056 Eigenvalues --- 0.17510 0.18822 0.19471 0.20268 0.21912 Eigenvalues --- 0.22019 0.22244 0.22392 0.23020 0.23380 Eigenvalues --- 0.23466 0.23841 0.24523 0.24704 0.24840 Eigenvalues --- 0.25060 0.25337 0.25647 0.26129 0.27345 Eigenvalues --- 0.28995 0.29195 0.29684 0.30580 0.31450 Eigenvalues --- 0.31906 0.32885 0.33218 0.33936 0.34438 Eigenvalues --- 0.34558 0.34621 0.34711 0.35049 0.35107 Eigenvalues --- 0.35362 0.35468 0.35504 0.35566 0.35602 Eigenvalues --- 0.35629 0.35741 0.35989 0.36089 0.36232 Eigenvalues --- 0.37117 0.39195 0.39929 0.41767 0.42541 Eigenvalues --- 0.42979 0.43176 0.43520 0.44457 0.45697 Eigenvalues --- 0.45993 0.46508 0.46899 0.47353 0.47865 Eigenvalues --- 0.48179 0.48462 0.50026 0.50761 0.52202 Eigenvalues --- 0.52799 0.53140 0.53515 0.56032 0.60180 Eigenvalues --- 0.62533 0.66882 1.27528 Eigenvalue 1 is 2.46D-05 Eigenvector: D19 D18 D13 D52 D50 1 -0.33559 -0.28891 0.27522 0.23426 0.23387 D17 D48 D108 D5 D75 1 -0.23064 0.22125 -0.16017 -0.15474 -0.14640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-8.11278439D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31496 0.66481 0.01536 -0.01410 0.01897 Iteration 1 RMS(Cart)= 0.00003491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.367305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927901 6.677486 2 9 0 -2.006633 10.812438 2.835587 3 9 0 2.412530 9.468894 0.000296 4 8 0 1.073003 8.393402 4.471689 5 7 0 1.117130 11.170078 5.084197 6 7 0 2.152199 10.906982 5.913837 7 7 0 2.698788 12.551896 4.461695 8 7 0 -0.511444 7.358171 6.486316 9 7 0 3.789829 4.281478 11.978326 10 6 0 3.071480 11.760155 5.502040 11 6 0 1.463145 12.146069 4.227195 12 6 0 -0.104853 10.396233 5.145457 13 6 0 -0.064420 9.169053 4.193661 14 6 0 -1.365208 8.319592 4.372341 15 6 0 -1.373910 7.104403 3.433698 16 6 0 -1.499455 7.859437 5.800533 17 6 0 -2.209269 7.235736 8.040698 18 6 0 -0.890986 7.007059 7.765419 19 6 0 2.997815 4.743854 11.268246 20 6 0 0.109624 6.428799 8.681416 21 6 0 -0.108418 6.398235 10.064255 22 6 0 0.832803 5.843304 10.916340 23 6 0 2.017446 5.315829 10.389513 24 6 0 2.251180 5.348586 9.010408 25 6 0 1.300488 5.902344 8.167284 26 6 0 0.062712 9.652298 2.751561 27 6 0 1.188262 9.325201 1.997445 28 6 0 1.313667 9.799301 0.701849 29 6 0 0.353475 10.599906 0.105920 30 6 0 -0.775090 10.932376 0.846866 31 6 0 -0.898895 10.457687 2.141342 32 1 0 4.042807 11.817615 5.972617 33 1 0 0.793104 12.525564 3.469266 34 1 0 0.904160 7.946052 5.320590 35 1 0 -2.219735 8.957264 4.136018 36 1 0 -2.757793 7.022162 8.945924 37 1 0 -1.011561 6.825358 10.485928 38 1 0 0.658220 5.825118 11.985893 39 1 0 3.169837 4.940029 8.605234 40 1 0 1.475260 5.923995 7.098123 41 1 0 1.961461 8.705085 2.430518 42 1 0 0.486048 10.953336 -0.909338 43 1 0 -1.558324 11.555677 0.432424 44 1 0 -0.946324 11.045117 4.900991 45 1 0 -0.210009 10.061596 6.177803 46 1 0 -0.494857 6.482312 3.614837 47 1 0 -2.270623 6.503208 3.600089 48 1 0 -1.365141 7.426820 2.390127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.728004 5.419685 0.000000 4 O 4.649054 4.244140 4.790028 0.000000 5 N 5.471976 3.865494 5.515263 2.843772 0.000000 6 N 5.994165 5.174983 6.091456 3.092336 1.352365 7 N 7.660694 5.273606 5.430555 4.465014 2.190564 8 N 2.553175 5.243604 7.421134 2.764217 4.375937 9 N 9.348827 12.642868 13.125526 8.979903 10.105699 10 C 7.269415 5.813378 5.996105 4.048525 2.083811 11 C 6.607049 3.969194 5.092668 3.780807 1.344150 12 C 4.096403 3.020843 5.802573 2.419222 1.447698 13 C 4.035563 2.883968 4.879497 1.404516 2.488616 14 C 2.848939 2.997886 5.891263 2.441350 3.846298 15 C 3.717714 3.808884 5.631713 2.954036 5.045705 16 C 1.733227 4.215252 7.178908 2.944229 4.280187 17 C 1.717993 6.318785 9.539186 4.985110 5.940107 18 C 2.539595 6.326834 8.790392 4.077727 5.343427 19 C 8.191566 11.531780 12.232549 7.950930 9.114592 20 C 3.986054 7.607139 9.481952 4.744425 6.036123 21 C 4.704281 8.679980 10.819769 6.054192 7.005243 22 C 6.078597 9.902185 11.610360 6.935000 7.903750 23 C 6.760585 10.171908 11.195529 6.736769 7.951678 24 C 6.292507 9.279605 9.908839 5.590973 7.112733 25 C 4.975486 7.966999 8.980902 4.462571 6.106395 26 C 5.265275 2.373852 3.622808 2.358887 2.976011 27 C 6.429405 3.622390 2.346930 2.646398 3.596758 28 C 7.599788 4.074761 1.344933 4.030653 4.595935 29 C 7.843675 3.614742 2.351606 4.944322 5.068679 30 C 6.923989 2.342241 3.608238 4.795955 4.646716 31 C 5.600109 1.354588 4.065381 3.685128 3.637616 32 H 8.070174 6.888182 6.621398 4.774699 3.125409 33 H 6.764977 3.342884 4.898931 4.261216 2.133152 34 H 4.126558 4.781644 5.735831 0.974301 3.239688 35 H 2.848932 2.275567 6.230878 3.357491 4.114639 36 H 2.453863 7.229568 10.618050 6.047650 6.865360 37 H 4.432324 8.684164 11.342890 6.555550 7.251663 38 H 6.777276 10.756528 12.649475 7.951816 8.741430 39 H 7.114969 9.724704 9.753414 5.780025 7.444784 40 H 4.914970 7.361363 7.988988 3.627387 5.630767 41 H 6.571630 4.511185 2.587053 2.247862 3.719018 42 H 8.877846 4.500864 2.596601 5.987757 6.030564 43 H 7.363390 2.555107 4.506559 5.765373 5.380123 44 H 4.130543 2.333300 6.146804 3.360591 2.075337 45 H 3.542139 3.868078 6.737255 2.709209 2.045973 46 H 4.208290 4.652171 5.517017 2.616227 5.170364 47 H 3.467245 4.384475 6.609517 3.938573 5.954756 48 H 4.613251 3.474530 4.914485 3.348392 5.237524 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.474013 6.432687 0.000000 9 N 9.130015 11.228978 7.624248 0.000000 10 C 1.320059 1.359438 5.760521 9.919119 0.000000 11 C 2.203383 1.321551 5.650363 11.284737 2.088277 12 C 2.438351 3.602057 3.345600 9.962273 3.475129 13 C 3.300425 4.376161 2.955570 9.967178 4.273117 14 C 4.630653 5.868257 2.474295 10.036522 5.726944 15 C 5.748404 6.878868 3.182252 10.375153 6.761328 16 C 4.757621 6.437151 1.302971 8.885013 6.016490 17 C 6.084734 8.072165 2.305147 7.760267 7.402801 18 C 5.281925 7.385546 1.379651 6.862027 6.589077 19 C 8.207857 10.362629 6.482006 1.159868 9.082017 20 C 5.646746 7.874144 2.463315 5.387440 6.877818 21 C 6.531857 8.782746 3.726333 4.831217 7.725007 22 C 7.239246 9.494712 4.871030 3.508721 8.326791 23 C 7.163158 9.378909 5.079507 2.595294 8.156452 24 C 6.363515 8.531051 4.247536 3.509230 7.354574 25 C 5.554263 7.739714 2.868481 4.831984 6.674869 26 C 3.992516 4.275643 4.420528 11.307976 4.589214 27 C 4.332359 4.331948 5.187309 11.481520 4.664515 28 C 5.393970 4.861252 6.538364 12.795963 5.475097 29 C 6.087825 5.318227 7.208772 13.881106 6.152385 30 C 5.851826 5.268554 6.681905 13.747085 6.095241 31 C 4.872654 4.765823 5.351254 12.525811 5.362330 32 H 2.099310 2.151382 6.394664 9.639808 1.080842 33 H 3.231544 2.148776 6.124246 12.220860 3.147860 34 H 3.267515 5.017190 1.925735 8.129062 4.390624 35 H 5.106452 6.100763 3.316514 10.930675 6.141594 36 H 6.956537 8.969980 3.347933 7.718690 8.263736 37 H 6.897322 9.102270 4.065821 5.634885 8.115576 38 H 8.057740 10.296942 5.827839 3.491398 9.115307 39 H 6.624480 8.679362 4.887643 3.492252 7.493571 40 H 5.166327 7.237185 2.525502 5.645483 6.257488 41 H 4.125317 4.412174 4.937503 10.680443 4.472118 42 H 7.023812 6.024916 8.283472 14.883567 6.959970 43 H 6.650915 5.945627 7.440741 14.656895 6.868617 44 H 3.262788 3.968653 4.036824 10.875046 4.124959 45 H 2.522773 4.196156 2.737618 9.113426 3.756319 46 H 5.645353 6.910599 3.002132 9.651433 6.643487 47 H 6.656426 7.875534 3.486542 10.576390 7.732462 48 H 6.074516 6.861000 4.184767 11.331392 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760523 2.549243 1.563829 0.000000 15 C 5.839256 3.921322 2.560291 1.535517 0.000000 16 C 5.443125 2.968059 2.521202 1.506485 2.487518 17 C 7.220859 4.774906 4.810175 3.917145 4.683965 18 C 6.668612 4.355308 4.256159 3.668870 4.359645 19 C 10.330750 8.891821 8.888724 8.909286 9.277086 20 C 7.372876 5.318791 5.261106 4.931365 5.495077 21 C 8.341384 6.338657 6.491783 6.137509 6.787079 22 C 9.212320 7.410226 7.553809 7.333974 7.902524 23 C 9.215943 7.603603 7.587495 7.528034 7.942522 24 C 8.349007 6.779932 6.569553 6.589143 6.879235 25 C 7.384772 5.594770 5.322034 5.229781 5.568141 26 C 3.218324 2.512420 1.526217 2.538107 3.003491 27 C 3.606195 3.567805 2.533172 3.629269 3.682321 28 C 4.237655 4.702571 3.806453 4.778956 4.684927 29 C 4.539482 5.064433 4.351046 5.133815 5.126061 30 C 4.231946 4.383441 3.849077 4.427624 4.658719 31 C 3.575003 3.107891 2.562994 3.125100 3.624959 32 H 3.131938 4.461793 5.200853 6.636540 7.615858 33 H 1.080476 2.854819 3.539246 4.812905 5.838339 34 H 4.375857 2.655591 1.924538 2.487717 3.075441 35 H 4.872412 2.749969 2.166463 1.092104 2.154476 36 H 8.144762 5.732887 5.869191 4.953814 5.683884 37 H 8.579387 6.487981 6.781048 6.303471 7.067045 38 H 10.039906 8.262501 8.510170 8.263342 8.882914 39 H 8.602735 7.243191 6.914264 7.064380 7.216298 40 H 6.852487 5.129383 4.619190 4.608365 4.789483 41 H 3.913660 3.807955 2.725460 3.871177 3.833178 42 H 5.362957 6.109016 5.433901 6.185459 6.093906 43 H 4.886525 5.066514 4.698364 5.102203 5.371730 44 H 2.733430 1.090362 2.190362 2.807743 4.226701 45 H 3.308980 1.090311 2.180516 2.762020 4.198782 46 H 6.023861 4.220625 2.781886 2.169544 1.092037 47 H 6.795305 4.715333 3.510896 2.171497 1.092344 48 H 5.800460 4.242356 2.824887 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734868 6.613642 5.702163 0.000000 20 C 3.596575 2.537505 1.474672 4.227573 0.000000 21 C 4.716929 3.034760 2.503543 3.719576 1.400257 22 C 5.972914 4.411619 3.775457 2.453549 2.420883 23 C 6.316429 5.202701 4.266744 1.435427 2.792146 24 C 5.538496 4.939360 3.764803 2.453771 2.421024 25 C 4.155888 3.756641 2.486855 3.720078 1.399873 26 C 3.866645 6.243127 5.748530 10.258732 6.749543 27 C 4.882189 7.240855 6.554890 10.498142 7.363972 28 C 6.137858 8.534731 7.908927 11.833961 8.745484 29 C 6.585753 8.991440 8.551325 12.879573 9.539221 30 C 5.874222 8.214209 7.955371 12.694005 9.079929 31 C 4.527831 6.848390 6.598268 11.451314 7.747362 32 H 6.812742 8.022407 7.120245 8.897965 7.200476 33 H 5.697664 7.608844 7.193538 11.235651 8.050106 34 H 2.452593 4.194875 3.175130 7.071922 3.772069 35 H 2.120057 4.267352 4.329137 9.790012 5.699097 36 H 3.489689 1.079781 2.208798 6.611421 2.940089 37 H 4.822892 2.753555 2.729235 4.584732 2.161152 38 H 6.859496 5.077096 4.648594 2.675416 3.403667 39 H 6.179934 5.875692 4.633378 2.675763 3.403990 40 H 3.778704 4.023042 2.686528 4.593564 2.150955 41 H 4.904086 7.143395 6.283384 9.740165 6.905397 42 H 7.650935 10.059246 9.629161 13.898209 10.611113 43 H 6.517840 8.773337 8.654945 13.585814 9.854583 44 H 3.356142 5.095505 4.951153 9.787956 6.059458 45 H 2.579634 3.931018 3.509195 8.030014 4.423512 46 H 2.771815 4.805736 4.202334 8.590440 5.102792 47 H 2.697408 4.501041 4.416700 9.468494 5.611684 48 H 3.440358 5.716468 5.412466 10.249618 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399699 0.000000 24 C 2.789275 2.426750 1.399154 0.000000 25 C 2.414419 2.789179 2.407557 1.386118 0.000000 26 C 8.005855 9.042405 8.998014 7.904714 6.702559 27 C 8.678821 9.581057 9.337528 8.131723 7.056590 28 C 10.062019 10.964350 10.698021 9.472062 8.421352 29 C 10.818310 11.820330 11.680863 10.510355 9.378140 30 C 10.293840 11.396415 11.419543 10.343135 9.121281 31 C 8.937368 10.064387 10.147712 9.121949 7.867681 32 H 7.958884 8.392670 8.116913 7.367933 6.879484 33 H 9.047142 10.005653 10.068223 9.183641 8.136084 34 H 5.091504 5.978216 5.818201 4.709146 3.526682 35 H 6.793401 8.061483 8.385700 7.534675 6.162436 36 H 2.942642 4.261998 5.272422 5.281555 4.281345 37 H 1.084394 2.133392 3.385684 3.873434 3.402004 38 H 2.146832 1.083860 2.157614 3.408535 3.873015 39 H 3.873249 3.408643 2.157053 1.083981 2.147631 40 H 3.395715 3.872731 3.390734 2.142425 1.083568 41 H 8.238926 9.026230 8.650768 7.392224 6.418935 42 H 11.896306 12.887177 12.719698 11.529540 10.419257 43 H 11.021506 12.176255 12.282729 11.252649 9.998051 44 H 6.996777 8.149145 8.469507 7.717630 6.493454 45 H 5.341820 6.429244 6.724757 6.024414 4.851702 46 H 6.461532 7.448688 7.319056 6.159403 4.927920 47 H 6.817008 7.974600 8.117492 7.145027 5.828648 48 H 7.844079 8.946216 8.938028 7.824638 6.542564 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559223 5.492044 6.269193 7.036485 7.090071 33 H 3.050284 3.544676 3.919450 3.900453 3.445934 34 H 3.196751 3.609163 4.993495 5.876987 5.634910 35 H 2.758506 4.040212 4.998747 5.055825 4.099584 36 H 7.296780 8.316051 9.604897 10.031247 9.209540 37 H 8.304582 9.118267 10.487098 11.129021 10.480221 38 H 10.013731 10.597199 11.981376 12.807233 12.337600 39 H 8.131740 8.174305 9.461574 10.592660 10.567069 40 H 5.898147 6.137385 7.480403 8.486074 8.320226 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404896 2.147714 1.083161 2.162212 43 H 3.410132 3.868855 3.377244 2.162193 1.083384 44 H 2.752844 3.993138 4.928733 4.988026 4.059306 45 H 3.461364 4.469098 5.690031 6.121688 5.431065 46 H 3.332407 3.678432 4.770605 5.476015 5.248168 47 H 4.010139 4.742994 5.666670 5.989828 5.425346 48 H 2.668736 3.205919 3.956636 4.270799 3.875402 31 32 33 34 35 31 C 0.000000 32 H 6.399100 0.000000 33 H 2.983682 4.162755 0.000000 34 H 4.434741 5.026454 4.940816 0.000000 35 H 2.823937 7.125597 4.717470 3.490628 0.000000 36 H 7.846061 8.836576 8.537569 5.235124 5.212420 37 H 9.101572 8.416604 9.218607 5.621980 6.806326 38 H 10.990927 9.139197 10.837301 6.998936 8.928242 39 H 9.422368 7.415789 9.464004 4.995834 8.072148 40 H 7.124650 6.526393 7.564037 2.752180 5.623858 41 H 3.367027 5.154251 4.127968 3.169626 4.522690 42 H 3.386796 7.794795 4.662442 6.930410 6.063100 43 H 2.135610 7.882577 3.961351 6.556476 4.572288 44 H 2.821877 5.161062 2.695769 3.633808 2.562399 45 H 4.113936 4.605664 3.796518 2.540023 3.070413 46 H 4.258877 7.390194 6.180690 2.647522 3.061409 47 H 4.432548 8.586687 6.758129 3.888594 2.512409 48 H 3.076595 7.833212 5.640900 3.742584 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726888 2.457344 0.000000 39 H 6.291911 4.957375 4.303540 0.000000 40 H 4.747534 4.298134 4.956574 2.472077 0.000000 41 H 8.219130 8.789873 10.064682 7.332322 5.455033 42 H 11.095172 12.212090 13.878590 11.571071 9.507484 43 H 9.719627 11.124199 13.085679 11.528969 9.238507 44 H 5.985571 7.000153 8.945321 8.242348 6.075965 45 H 4.836513 5.447537 7.241234 6.598957 4.561454 46 H 5.816597 6.899026 8.475616 6.380649 4.040589 47 H 5.393014 7.007410 8.908402 7.556032 5.157845 48 H 6.714290 8.125809 9.936707 8.085649 5.700139 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518452 0.000000 44 H 4.475958 5.984985 4.539087 0.000000 45 H 4.538452 7.176857 6.087660 1.771926 0.000000 46 H 3.518072 6.435868 6.082577 4.762059 4.411486 47 H 4.911893 6.909255 6.005739 4.906633 4.853129 48 H 3.563969 5.172011 4.573552 4.424016 4.756350 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319010 0.0729712 0.0655477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4709866508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4285301991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000046 0.000010 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2365 1276. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000002015 0.000001133 2 9 0.000000486 0.000001606 0.000001310 3 9 -0.000001925 -0.000000487 -0.000000547 4 8 -0.000001210 -0.000001406 0.000002161 5 7 0.000000929 0.000000818 0.000000712 6 7 0.000001529 -0.000001421 -0.000001460 7 7 0.000001955 -0.000001395 0.000000040 8 7 0.000000023 0.000000689 -0.000000768 9 7 -0.000000165 -0.000003181 -0.000002034 10 6 0.000003211 -0.000001370 -0.000000053 11 6 0.000002126 -0.000001498 -0.000000420 12 6 0.000000501 0.000000510 0.000000566 13 6 -0.000000246 0.000000695 -0.000000501 14 6 -0.000000678 0.000001343 0.000001209 15 6 -0.000001344 0.000001719 0.000000356 16 6 -0.000000069 0.000001183 0.000001085 17 6 0.000000004 0.000000983 0.000000857 18 6 -0.000000302 0.000000895 -0.000000044 19 6 -0.000001210 -0.000001699 -0.000002490 20 6 0.000000085 -0.000000376 -0.000000478 21 6 0.000000811 -0.000000865 0.000001144 22 6 0.000001121 -0.000001094 -0.000001140 23 6 0.000000228 -0.000001788 -0.000001417 24 6 -0.000000695 -0.000001759 0.000000081 25 6 0.000000106 -0.000001415 -0.000000707 26 6 -0.000000658 0.000000513 0.000000563 27 6 -0.000000833 -0.000000402 -0.000000140 28 6 -0.000000801 -0.000000066 -0.000000434 29 6 -0.000000605 0.000000871 0.000000144 30 6 -0.000000371 0.000001346 0.000001029 31 6 0.000000001 0.000001011 0.000000822 32 1 0.000002506 -0.000002277 -0.000001049 33 1 0.000001705 -0.000000012 0.000000504 34 1 0.000000432 0.000000019 -0.000001502 35 1 -0.000000739 0.000001728 0.000001043 36 1 0.000000250 0.000001565 0.000000893 37 1 0.000000829 0.000000268 0.000000505 38 1 0.000000728 -0.000000991 -0.000000504 39 1 -0.000001075 -0.000002243 -0.000001871 40 1 -0.000000870 -0.000000995 -0.000000920 41 1 -0.000001215 -0.000000521 -0.000000889 42 1 -0.000001182 0.000000810 0.000000278 43 1 -0.000000058 0.000001967 0.000000984 44 1 0.000001438 0.000000884 0.000000728 45 1 0.000001444 -0.000000124 0.000000212 46 1 -0.000002231 0.000000782 0.000000068 47 1 -0.000002035 0.000001840 0.000000735 48 1 -0.000001935 0.000001323 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001703 RMS 0.000000336 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -2.27D-12 DEPred=-2.37D-11 R= 9.60D-02 Trust test= 9.60D-02 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00010 0.00260 0.00323 0.00368 0.00522 Eigenvalues --- 0.00669 0.00813 0.00931 0.01147 0.01569 Eigenvalues --- 0.01714 0.01847 0.01882 0.01930 0.02046 Eigenvalues --- 0.02084 0.02153 0.02159 0.02183 0.02187 Eigenvalues --- 0.02211 0.02227 0.02243 0.02251 0.02255 Eigenvalues --- 0.02279 0.02318 0.02400 0.02456 0.02544 Eigenvalues --- 0.02731 0.03193 0.03696 0.04219 0.04496 Eigenvalues --- 0.04629 0.04965 0.05376 0.05405 0.05567 Eigenvalues --- 0.05649 0.05828 0.06087 0.06845 0.07363 Eigenvalues --- 0.07786 0.08155 0.08353 0.09076 0.11032 Eigenvalues --- 0.13065 0.13892 0.14632 0.14925 0.15352 Eigenvalues --- 0.15725 0.15815 0.15950 0.15988 0.15994 Eigenvalues --- 0.16005 0.16031 0.16228 0.16314 0.16610 Eigenvalues --- 0.18450 0.18870 0.19698 0.20477 0.21810 Eigenvalues --- 0.21987 0.22233 0.22432 0.23176 0.23581 Eigenvalues --- 0.23873 0.23919 0.24415 0.24730 0.24993 Eigenvalues --- 0.25148 0.25350 0.25522 0.26167 0.27463 Eigenvalues --- 0.27642 0.28886 0.29608 0.30628 0.31625 Eigenvalues --- 0.32463 0.33145 0.33570 0.34094 0.34445 Eigenvalues --- 0.34587 0.34711 0.34865 0.34974 0.35331 Eigenvalues --- 0.35433 0.35484 0.35510 0.35542 0.35577 Eigenvalues --- 0.35674 0.35827 0.36030 0.36154 0.36591 Eigenvalues --- 0.37166 0.39242 0.39840 0.41631 0.42695 Eigenvalues --- 0.43237 0.43822 0.44756 0.45341 0.45887 Eigenvalues --- 0.46396 0.46402 0.47013 0.47691 0.48169 Eigenvalues --- 0.48231 0.49215 0.49516 0.50335 0.51548 Eigenvalues --- 0.52430 0.53277 0.53577 0.55943 0.59551 Eigenvalues --- 0.62751 0.66111 1.27746 Eigenvalue 1 is 9.78D-05 Eigenvector: D108 D50 D58 D59 D57 1 0.20388 -0.19498 0.19372 0.18316 0.18298 D66 D48 D34 D52 D31 1 -0.15733 -0.15577 -0.15248 -0.14973 -0.14706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-5.30767027D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15123 0.51690 0.32715 0.01503 -0.01031 Iteration 1 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 -0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00000 0.00001 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-1.09162 0.00000 -0.00001 0.00000 -0.00001 -1.09163 D33 3.07716 0.00000 -0.00001 0.00001 0.00000 3.07716 D34 -1.08393 0.00000 -0.00001 0.00001 0.00000 -1.08393 D35 1.03239 0.00000 -0.00001 0.00001 0.00000 1.03239 D36 -1.11089 0.00000 -0.00001 0.00000 0.00000 -1.11089 D37 1.01121 0.00000 -0.00001 0.00000 0.00000 1.01121 D38 3.12753 0.00000 -0.00001 0.00000 -0.00001 3.12753 D39 -1.04248 0.00000 0.00000 0.00000 0.00000 -1.04249 D40 1.08931 0.00000 -0.00001 0.00000 0.00000 1.08931 D41 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13075 D42 3.12819 0.00000 0.00000 0.00000 0.00000 3.12819 D43 -1.02320 0.00000 0.00000 0.00000 0.00000 -1.02320 D44 1.03993 0.00000 0.00000 0.00000 0.00000 1.03993 D45 1.02362 0.00000 0.00000 0.00000 0.00000 1.02361 D46 -3.12777 0.00000 -0.00001 0.00000 -0.00001 -3.12778 D47 -1.06464 0.00000 0.00000 0.00000 0.00000 -1.06464 D48 -0.02873 0.00000 0.00001 0.00001 0.00002 -0.02871 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.04350 0.00000 0.00001 0.00002 0.00002 2.04352 D51 -1.06624 0.00000 0.00000 0.00001 0.00001 -1.06624 D52 -2.13101 0.00000 0.00001 0.00001 0.00002 -2.13099 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00712 0.00000 0.00000 -0.00001 0.00000 1.00712 D55 3.10357 0.00000 0.00000 -0.00001 -0.00001 3.10356 D56 -1.08915 0.00000 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13147 0.00000 0.00001 -0.00001 0.00000 -1.13148 D58 0.96497 0.00000 0.00001 -0.00001 -0.00001 0.96497 D59 3.05544 0.00000 0.00001 -0.00001 -0.00001 3.05543 D60 3.08509 0.00000 0.00001 -0.00001 0.00000 3.08508 D61 -1.10165 0.00000 0.00000 -0.00001 0.00000 -1.10166 D62 0.98881 0.00000 0.00001 -0.00001 0.00000 0.98881 D63 2.36966 0.00000 0.00000 0.00000 0.00000 2.36966 D64 -0.78755 0.00000 0.00001 0.00000 0.00001 -0.78754 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36142 0.00000 0.00001 0.00000 0.00000 1.36142 D67 0.30964 0.00000 0.00000 -0.00001 -0.00001 0.30963 D68 -2.84757 0.00000 0.00001 -0.00001 0.00000 -2.84758 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13763 0.00000 -0.00001 0.00001 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00001 0.00000 -0.02642 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83196 D74 -0.30739 0.00000 -0.00001 0.00000 -0.00001 -0.30740 D75 -0.32080 0.00000 -0.00001 -0.00001 -0.00002 -0.32082 D76 2.82302 0.00000 -0.00001 0.00000 -0.00001 2.82301 D77 3.13262 0.00000 0.00001 0.00000 0.00000 3.13263 D78 -0.02748 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 -0.00001 0.00000 -0.01119 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 -0.00001 -3.13627 D82 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00001 0.00001 -3.14062 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11606 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 -0.00001 0.00000 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14078 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13505 D99 3.13839 0.00000 0.00000 0.00001 0.00000 3.13840 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 -0.00001 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 -0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00002 -0.00195 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 -0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.606778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927891 6.677478 2 9 0 -2.006622 10.812449 2.835595 3 9 0 2.412501 9.468848 0.000271 4 8 0 1.073009 8.393404 4.471691 5 7 0 1.117131 11.170080 5.084221 6 7 0 2.152190 10.906984 5.913873 7 7 0 2.698796 12.551900 4.461737 8 7 0 -0.511445 7.358164 6.486311 9 7 0 3.789837 4.281508 11.978315 10 6 0 3.071476 11.760159 5.502088 11 6 0 1.463160 12.146067 4.227219 12 6 0 -0.104851 10.396232 5.145463 13 6 0 -0.064414 9.169056 4.193661 14 6 0 -1.365206 8.319595 4.372339 15 6 0 -1.373905 7.104410 3.433690 16 6 0 -1.499456 7.859429 5.800528 17 6 0 -2.209275 7.235730 8.040693 18 6 0 -0.890992 7.007057 7.765413 19 6 0 2.997820 4.743875 11.268231 20 6 0 0.109620 6.428798 8.681409 21 6 0 -0.108413 6.398251 10.064251 22 6 0 0.832811 5.843323 10.916332 23 6 0 2.017449 5.315842 10.389499 24 6 0 2.251176 5.348585 9.010394 25 6 0 1.300478 5.902336 8.167271 26 6 0 0.062716 9.652297 2.751560 27 6 0 1.188253 9.325180 1.997432 28 6 0 1.313651 9.799274 0.701833 29 6 0 0.353467 10.599894 0.105913 30 6 0 -0.775089 10.932377 0.846867 31 6 0 -0.898890 10.457688 2.141343 32 1 0 4.042794 11.817625 5.972681 33 1 0 0.793126 12.525567 3.469286 34 1 0 0.904175 7.946052 5.320589 35 1 0 -2.219737 8.957263 4.136017 36 1 0 -2.757800 7.022158 8.945919 37 1 0 -1.011552 6.825383 10.485925 38 1 0 0.658235 5.825149 11.985886 39 1 0 3.169830 4.940027 8.605215 40 1 0 1.475245 5.923981 7.098108 41 1 0 1.961448 8.705054 2.430498 42 1 0 0.486033 10.953323 -0.909347 43 1 0 -1.558318 11.555687 0.432429 44 1 0 -0.946321 11.045116 4.900997 45 1 0 -0.210012 10.061581 6.177804 46 1 0 -0.494848 6.482322 3.614826 47 1 0 -2.270614 6.503210 3.600083 48 1 0 -1.365142 7.426827 2.390120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649059 4.244139 4.790033 0.000000 5 N 5.471979 3.865495 5.515317 2.843778 0.000000 6 N 5.994160 5.174983 6.091526 3.092347 1.352364 7 N 7.660697 5.273612 5.430641 4.465017 2.190565 8 N 2.553178 5.243603 7.421129 2.764219 4.375937 9 N 9.348818 12.642842 13.125513 8.979880 10.105658 10 C 7.269413 5.813382 5.996195 4.048534 2.083811 11 C 6.607055 3.969199 5.092725 3.780803 1.344150 12 C 4.096407 3.020838 5.802595 2.419224 1.447699 13 C 4.035569 2.883966 4.879499 1.404517 2.488623 14 C 2.848940 2.997886 5.891251 2.441354 3.846302 15 C 3.717714 3.808884 5.631679 2.954038 5.045710 16 C 1.733228 4.215255 7.178901 2.944234 4.280191 17 C 1.717993 6.318785 9.539184 4.985115 5.940103 18 C 2.539591 6.326828 8.790388 4.077728 5.343418 19 C 8.191557 11.531756 12.232535 7.950907 9.114554 20 C 3.986051 7.607129 9.481947 4.744420 6.036108 21 C 4.704280 8.679966 10.819763 6.054182 7.005214 22 C 6.078595 9.902167 11.610351 6.934984 7.903714 23 C 6.760579 10.171888 11.195517 6.736751 7.951645 24 C 6.292501 9.279590 9.908830 5.590959 7.112714 25 C 4.975479 7.966988 8.980896 4.462564 6.106386 26 C 5.265277 2.373852 3.622808 2.358888 2.976031 27 C 6.429402 3.622390 2.346929 2.646402 3.596801 28 C 7.599784 4.074760 1.344932 4.030658 4.595982 29 C 7.843672 3.614742 2.351605 4.944326 5.068713 30 C 6.923988 2.342241 3.608236 4.795957 4.646737 31 C 5.600110 1.354589 4.065379 3.685129 3.637633 32 H 8.070171 6.888187 6.621503 4.774714 3.125409 33 H 6.764987 3.342891 4.898977 4.261212 2.133152 34 H 4.126574 4.781649 5.735830 0.974298 3.239689 35 H 2.848929 2.275573 6.230870 3.357497 4.114649 36 H 2.453864 7.229568 10.618047 6.047655 6.865353 37 H 4.432325 8.684147 11.342882 6.555539 7.251627 38 H 6.777275 10.756508 12.649465 7.951799 8.741388 39 H 7.114960 9.724686 9.753401 5.780008 7.444766 40 H 4.914961 7.361355 7.988982 3.627384 5.630768 41 H 6.571629 4.511186 2.587051 2.247870 3.719069 42 H 8.877841 4.500862 2.596603 5.987762 6.030599 43 H 7.363392 2.555110 4.506557 5.765375 5.380138 44 H 4.130548 2.333294 6.146823 3.360592 2.075337 45 H 3.542136 3.868070 6.737271 2.709203 2.045973 46 H 4.208293 4.652167 5.516976 2.616224 5.170365 47 H 3.467241 4.384481 6.609479 3.938572 5.954760 48 H 4.613250 3.474533 4.914449 3.348400 5.237538 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.474010 6.432685 0.000000 9 N 9.129966 11.228922 7.624234 0.000000 10 C 1.320060 1.359439 5.760519 9.919062 0.000000 11 C 2.203382 1.321551 5.650361 11.284689 2.088276 12 C 2.438351 3.602059 3.345601 9.962244 3.475130 13 C 3.300433 4.376166 2.955572 9.967156 4.273125 14 C 4.630657 5.868263 2.474294 10.036507 5.726950 15 C 5.748410 6.878875 3.182251 10.375144 6.761337 16 C 4.757621 6.437155 1.302970 8.884998 6.016492 17 C 6.084723 8.072159 2.305151 7.760260 7.402790 18 C 5.281912 7.385536 1.379651 6.862020 6.589065 19 C 8.207811 10.362579 6.481991 1.159868 9.081964 20 C 5.646725 7.874125 2.463310 5.387434 6.877796 21 C 6.531818 8.782709 3.726328 4.831211 7.724965 22 C 7.239200 9.494667 4.871022 3.508715 8.326740 23 C 7.163118 9.378867 5.079494 2.595292 8.156408 24 C 6.363493 8.531025 4.247526 3.509229 7.354549 25 C 5.554253 7.739702 2.868471 4.831982 6.674858 26 C 3.992538 4.275666 4.420528 11.307953 4.589239 27 C 4.332411 4.332005 5.187307 11.481502 4.664575 28 C 5.394027 4.861322 6.538362 12.795948 5.475168 29 C 6.087866 5.318281 7.208770 13.881087 6.152438 30 C 5.851851 5.268588 6.681904 13.747063 6.095274 31 C 4.872673 4.765847 5.351253 12.525789 5.362354 32 H 2.099312 2.151381 6.394662 9.639746 1.080842 33 H 3.231543 2.148775 6.124247 12.220817 3.147858 34 H 3.267514 5.017184 1.925746 8.129037 4.390620 35 H 5.106460 6.100777 3.316513 10.930658 6.141604 36 H 6.956521 8.969971 3.347938 7.718687 8.263721 37 H 6.897274 9.102226 4.065818 5.634879 8.115526 38 H 8.057685 10.296887 5.827831 3.491392 9.115246 39 H 6.624461 8.679337 4.887630 3.492257 7.493549 40 H 5.166332 7.237185 2.525493 5.645482 6.257492 41 H 4.125383 4.412238 4.937502 10.680430 4.472191 42 H 7.023856 6.024974 8.283470 14.883550 6.960028 43 H 6.650934 5.945653 7.440741 14.656873 6.868642 44 H 3.262786 3.968656 4.036825 10.875018 4.124959 45 H 2.522770 4.196158 2.737609 9.113395 3.756317 46 H 5.645358 6.910601 3.002132 9.651427 6.643492 47 H 6.656429 7.875541 3.486536 10.576379 7.732468 48 H 6.074533 6.861017 4.184769 11.331386 6.938709 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346223 1.553552 0.000000 14 C 4.760526 2.549242 1.563832 0.000000 15 C 5.839258 3.921320 2.560290 1.535516 0.000000 16 C 5.443130 2.968064 2.521208 1.506486 2.487516 17 C 7.220857 4.774906 4.810180 3.917147 4.683969 18 C 6.668604 4.355303 4.256158 3.668867 4.359645 19 C 10.330706 8.891794 8.888703 8.909270 9.277076 20 C 7.372859 5.318782 5.261100 4.931359 5.495075 21 C 8.341354 6.338638 6.491773 6.137503 6.787081 22 C 9.212283 7.410203 7.553794 7.333964 7.902523 23 C 9.215906 7.603580 7.587478 7.528021 7.942515 24 C 8.348982 6.779918 6.569541 6.589132 6.879227 25 C 7.384759 5.594763 5.322026 5.229772 5.568132 26 C 3.218338 2.512427 1.526217 2.538106 3.003483 27 C 3.606234 3.567824 2.533174 3.629261 3.682297 28 C 4.237704 4.702590 3.806455 4.778948 4.684900 29 C 4.539519 5.064445 4.351047 5.133809 5.126044 30 C 4.231971 4.383446 3.849077 4.427621 4.658709 31 C 3.575022 3.107895 2.562993 3.125098 3.624951 32 H 3.131936 4.461795 5.200865 6.636549 7.615872 33 H 1.080476 2.854820 3.539246 4.812910 5.838341 34 H 4.375849 2.655595 1.924544 2.487730 3.075451 35 H 4.872424 2.749973 2.166471 1.092105 2.154474 36 H 8.144758 5.732886 5.869195 4.953816 5.683890 37 H 8.579352 6.487958 6.781036 6.303465 7.067048 38 H 10.039862 8.262474 8.510153 8.263333 8.882914 39 H 8.602708 7.243175 6.914248 7.064366 7.216284 40 H 6.852482 5.129382 4.619186 4.608356 4.789471 41 H 3.913703 3.807980 2.725465 3.871169 3.833150 42 H 5.362995 6.109028 5.433902 6.185452 6.093888 43 H 4.886544 5.066517 4.698364 5.102204 5.371726 44 H 2.733436 1.090361 2.190362 2.807742 4.226699 45 H 3.308983 1.090310 2.180509 2.762009 4.198769 46 H 6.023855 4.220620 2.781881 2.169543 1.092037 47 H 6.795308 4.715331 3.510896 2.171496 1.092344 48 H 5.800469 4.242359 2.824892 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734853 6.613636 5.702156 0.000000 20 C 3.596568 2.537504 1.474671 4.227566 0.000000 21 C 4.716924 3.034761 2.503543 3.719572 1.400259 22 C 5.972906 4.411619 3.775455 2.453545 2.420882 23 C 6.316416 5.202697 4.266739 1.435424 2.792142 24 C 5.538485 4.939358 3.764801 2.453768 2.421023 25 C 4.155878 3.756638 2.486853 3.720074 1.399873 26 C 3.866647 6.243130 5.748528 10.258709 6.749537 27 C 4.882186 7.240857 6.554889 10.498124 7.363968 28 C 6.137855 8.534731 7.908925 11.833945 8.745480 29 C 6.585751 8.991440 8.551322 12.879554 9.539216 30 C 5.874222 8.214209 7.955367 12.693984 9.079922 31 C 4.527832 6.848391 6.598264 11.451292 7.747355 32 H 6.812745 8.022395 7.120233 8.897908 7.200454 33 H 5.697672 7.608847 7.193533 11.235611 8.050093 34 H 2.452609 4.194890 3.175139 7.071897 3.772067 35 H 2.120056 4.267350 4.329132 9.789995 5.699089 36 H 3.489690 1.079781 2.208799 6.611419 2.940091 37 H 4.822887 2.753558 2.729235 4.584729 2.161153 38 H 6.859489 5.077096 4.648592 2.675414 3.403666 39 H 6.179920 5.875688 4.633374 2.675765 3.403988 40 H 3.778693 4.023039 2.686527 4.593561 2.150957 41 H 4.904084 7.143398 6.283386 9.740151 6.905396 42 H 7.650932 10.059244 9.629158 13.898191 10.611107 43 H 6.517843 8.773338 8.654942 13.585794 9.854576 44 H 3.356146 5.095505 4.951148 9.787929 6.059448 45 H 2.579627 3.931011 3.509182 8.029984 4.423496 46 H 2.771814 4.805744 4.202338 8.590433 5.102794 47 H 2.697401 4.501041 4.416695 9.468482 5.611677 48 H 3.440359 5.716473 5.412467 10.249611 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789278 2.426751 1.399153 0.000000 25 C 2.414423 2.789181 2.407555 1.386118 0.000000 26 C 8.005844 9.042390 8.997996 7.904700 6.702550 27 C 8.678815 9.581046 9.337513 8.131713 7.056584 28 C 10.062012 10.964339 10.698008 9.472052 8.421346 29 C 10.818301 11.820317 11.680847 10.510344 9.378133 30 C 10.293830 11.396400 11.419526 10.343123 9.121273 31 C 8.937357 10.064372 10.147694 9.121936 7.867672 32 H 7.958837 8.392614 8.116865 7.367909 6.879475 33 H 9.047117 10.005621 10.068190 9.183619 8.136071 34 H 5.091498 5.978202 5.818181 4.709130 3.526674 35 H 6.793392 8.061472 8.385686 7.534664 6.162426 36 H 2.942647 4.262002 5.272422 5.281556 4.281345 37 H 1.084394 2.133393 3.385684 3.873437 3.402007 38 H 2.146830 1.083860 2.157616 3.408537 3.873016 39 H 3.873252 3.408646 2.157055 1.083982 2.147629 40 H 3.395719 3.872733 3.390733 2.142425 1.083569 41 H 8.238923 9.026223 8.650757 7.392216 6.418931 42 H 11.896297 12.887165 12.719683 11.529531 10.419251 43 H 11.021496 12.176240 12.282713 11.252637 9.998044 44 H 6.996759 8.149123 8.469485 7.717616 6.493446 45 H 5.341796 6.429217 6.724731 6.024396 4.851689 46 H 6.461538 7.448690 7.319051 6.159396 4.927914 47 H 6.817008 7.974597 8.117481 7.145013 5.828632 48 H 7.844082 8.946215 8.938022 7.824632 6.542559 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825231 2.428911 1.384943 0.000000 30 C 2.443027 2.785963 2.380712 1.390394 0.000000 31 C 1.394886 2.378960 2.720484 2.394075 1.384314 32 H 5.559252 5.492112 6.269274 7.036546 7.090108 33 H 3.050297 3.544708 3.919492 3.900487 3.445959 34 H 3.196754 3.609164 4.993497 5.876990 5.634914 35 H 2.758512 4.040211 4.998743 5.055824 4.099585 36 H 7.296782 8.316052 9.604897 10.031246 9.209539 37 H 8.304570 9.118258 10.487089 11.129010 10.480208 38 H 10.013714 10.597186 11.981364 12.807218 12.337583 39 H 8.131723 8.174290 9.461560 10.592646 10.567053 40 H 5.898140 6.137379 7.480397 8.486068 8.320220 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162210 43 H 3.410135 3.868856 3.377243 2.162192 1.083384 44 H 2.752850 3.993154 4.928750 4.988037 4.059311 45 H 3.461364 4.469109 5.690044 6.121695 5.431067 46 H 3.332393 3.678401 4.770573 5.475994 5.248155 47 H 4.010133 4.742970 5.666643 5.989812 5.425340 48 H 2.668732 3.205896 3.956608 4.270781 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399127 0.000000 33 H 2.983701 4.162753 0.000000 34 H 4.434746 5.026454 4.940811 0.000000 35 H 2.823940 7.125609 4.717485 3.490643 0.000000 36 H 7.846061 8.836557 8.537570 5.235137 5.212418 37 H 9.101559 8.416548 9.218578 5.621975 6.806317 38 H 10.990909 9.139127 10.837263 6.998921 8.928231 39 H 9.422352 7.415771 9.463979 4.995813 8.072134 40 H 7.124643 6.526403 7.564032 2.752175 5.623849 41 H 3.367027 5.154335 4.127999 3.169627 4.522689 42 H 3.386794 7.794862 4.662476 6.930413 6.063097 43 H 2.135611 7.882605 3.961371 6.556482 4.572292 44 H 2.821881 5.161061 2.695775 3.633813 2.562404 45 H 4.113936 4.605663 3.796522 2.540019 3.070408 46 H 4.258866 7.390206 6.180685 2.647527 3.061407 47 H 4.432544 8.586696 6.758135 3.888601 2.512407 48 H 3.076589 7.833238 5.640910 3.742598 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726894 2.457344 0.000000 39 H 6.291911 4.957377 4.303543 0.000000 40 H 4.747533 4.298137 4.956576 2.472075 0.000000 41 H 8.219134 8.789869 10.064674 7.332309 5.455030 42 H 11.095169 12.212078 13.878575 11.571058 9.507479 43 H 9.719628 11.124186 13.085662 11.528954 9.238501 44 H 5.985570 7.000130 8.945295 8.242332 6.075961 45 H 4.836505 5.447509 7.241204 6.598938 4.561446 46 H 5.816608 6.899034 8.475619 6.380636 4.040578 47 H 5.393016 7.007414 8.908402 7.556012 5.157824 48 H 6.714295 8.125812 9.936708 8.085639 5.700132 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518446 0.000000 44 H 4.475978 5.984995 4.539089 0.000000 45 H 4.538470 7.176864 6.087661 1.771927 0.000000 46 H 3.518034 6.435846 6.082569 4.762054 4.411471 47 H 4.911863 6.909238 6.005741 4.906633 4.853115 48 H 3.563943 5.171992 4.573549 4.424018 4.756343 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729714 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4704103595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4279539725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 -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 7.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2928 901. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000002393 0.000000895 2 9 0.000000847 0.000001504 0.000001013 3 9 -0.000001056 -0.000000645 -0.000001066 4 8 -0.000000556 0.000000210 -0.000000680 5 7 0.000000844 -0.000000627 -0.000000827 6 7 0.000002720 -0.000000374 -0.000001201 7 7 0.000002446 -0.000002483 0.000000126 8 7 -0.000001781 0.000001322 -0.000000210 9 7 -0.000000427 -0.000003235 -0.000002356 10 6 0.000002964 -0.000001653 0.000000496 11 6 0.000000427 0.000000021 0.000000120 12 6 0.000001382 -0.000000450 -0.000000257 13 6 -0.000000839 0.000000282 0.000000629 14 6 -0.000000454 0.000000789 0.000001005 15 6 -0.000001137 0.000000786 0.000000365 16 6 0.000000141 0.000002127 -0.000000134 17 6 0.000000161 0.000001511 -0.000000313 18 6 0.000001177 -0.000000514 0.000000993 19 6 0.000000413 -0.000002320 -0.000001066 20 6 0.000000083 -0.000000015 0.000000737 21 6 0.000000800 -0.000001157 -0.000001176 22 6 0.000001191 -0.000000967 -0.000000864 23 6 -0.000000425 -0.000001763 -0.000000923 24 6 -0.000000812 -0.000001642 -0.000001208 25 6 -0.000000157 -0.000000762 -0.000000140 26 6 -0.000001575 0.000000390 -0.000000365 27 6 -0.000000905 0.000000204 -0.000000012 28 6 -0.000001032 0.000000158 0.000000516 29 6 -0.000001190 0.000000560 0.000000097 30 6 -0.000000502 0.000001253 0.000000834 31 6 0.000000322 0.000001618 0.000002250 32 1 0.000002486 -0.000002645 -0.000001108 33 1 0.000001679 -0.000000330 0.000000194 34 1 -0.000001146 -0.000000502 0.000000353 35 1 -0.000000069 0.000002221 0.000001021 36 1 0.000000439 0.000001406 0.000000879 37 1 0.000000880 0.000000169 0.000000516 38 1 0.000001043 -0.000001225 -0.000000510 39 1 -0.000001148 -0.000002361 -0.000001294 40 1 -0.000001098 -0.000001142 -0.000000605 41 1 -0.000001000 -0.000000563 -0.000000666 42 1 -0.000000788 0.000000801 -0.000000005 43 1 -0.000000189 0.000001828 0.000001219 44 1 0.000000885 0.000001208 0.000000751 45 1 0.000001276 0.000000411 0.000000991 46 1 -0.000002469 0.000000920 -0.000000124 47 1 -0.000002111 0.000001796 0.000000681 48 1 -0.000001869 0.000001490 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001872 RMS 0.000000455 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -9.55D-12 DEPred=-6.61D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00057 0.00261 0.00330 0.00453 0.00672 Eigenvalues --- 0.00722 0.00913 0.00971 0.01193 0.01663 Eigenvalues --- 0.01710 0.01870 0.01909 0.02031 0.02071 Eigenvalues --- 0.02107 0.02152 0.02157 0.02176 0.02199 Eigenvalues --- 0.02213 0.02223 0.02244 0.02249 0.02258 Eigenvalues --- 0.02277 0.02310 0.02375 0.02479 0.02637 Eigenvalues --- 0.02812 0.03093 0.03608 0.04083 0.04437 Eigenvalues --- 0.04940 0.05005 0.05199 0.05546 0.05600 Eigenvalues --- 0.05777 0.05943 0.06165 0.07182 0.07275 Eigenvalues --- 0.07763 0.08138 0.08786 0.09382 0.12532 Eigenvalues --- 0.13086 0.13730 0.14938 0.15347 0.15632 Eigenvalues --- 0.15807 0.15878 0.15972 0.15988 0.15998 Eigenvalues --- 0.16011 0.16036 0.16247 0.16335 0.17994 Eigenvalues --- 0.18774 0.19510 0.19924 0.21516 0.21915 Eigenvalues --- 0.22147 0.22369 0.22522 0.22823 0.23546 Eigenvalues --- 0.23936 0.24327 0.24679 0.24691 0.24946 Eigenvalues --- 0.25077 0.25510 0.25774 0.26913 0.27816 Eigenvalues --- 0.28125 0.28834 0.29551 0.30319 0.31976 Eigenvalues --- 0.32904 0.33341 0.34148 0.34255 0.34530 Eigenvalues --- 0.34577 0.34745 0.35015 0.35153 0.35312 Eigenvalues --- 0.35491 0.35504 0.35544 0.35585 0.35605 Eigenvalues --- 0.35675 0.35908 0.36065 0.36247 0.36595 Eigenvalues --- 0.37756 0.39280 0.40342 0.41870 0.42870 Eigenvalues --- 0.43309 0.43961 0.45097 0.45495 0.45885 Eigenvalues --- 0.46400 0.46834 0.47464 0.47766 0.48172 Eigenvalues --- 0.48456 0.49371 0.49939 0.51076 0.52094 Eigenvalues --- 0.52520 0.53377 0.53733 0.56410 0.60381 Eigenvalues --- 0.63051 0.66550 1.27775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.07980367D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05325 0.07964 0.31852 0.53807 0.01053 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 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14185 0.00000 0.00001 0.00000 0.00001 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12761 0.00000 0.00000 0.00000 -0.00001 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00001 1.26512 D6 -0.84827 0.00000 0.00000 0.00000 0.00000 -0.84827 D7 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14007 D12 -3.08136 0.00000 0.00001 0.00000 0.00001 -3.08136 D13 0.06782 0.00000 0.00000 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0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13793 0.00000 0.00001 0.00000 0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13840 0.00000 -0.00001 0.00000 -0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 D104 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.225329D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927891 6.677474 2 9 0 -2.006635 10.812441 2.835593 3 9 0 2.412514 9.468884 0.000287 4 8 0 1.072996 8.393404 4.471693 5 7 0 1.117129 11.170068 5.084220 6 7 0 2.152182 10.906959 5.913876 7 7 0 2.698818 12.551859 4.461738 8 7 0 -0.511449 7.358166 6.486304 9 7 0 3.789846 4.281521 11.978319 10 6 0 3.071482 11.760117 5.502093 11 6 0 1.463175 12.146048 4.227217 12 6 0 -0.104862 10.396233 5.145459 13 6 0 -0.064426 9.169056 4.193660 14 6 0 -1.365214 8.319592 4.372333 15 6 0 -1.373908 7.104408 3.433684 16 6 0 -1.499462 7.859431 5.800523 17 6 0 -2.209274 7.235727 8.040686 18 6 0 -0.890990 7.007055 7.765408 19 6 0 2.997829 4.743892 11.268237 20 6 0 0.109625 6.428802 8.681407 21 6 0 -0.108410 6.398252 10.064248 22 6 0 0.832817 5.843334 10.916332 23 6 0 2.017457 5.315856 10.389504 24 6 0 2.251185 5.348597 9.010400 25 6 0 1.300488 5.902345 8.167274 26 6 0 0.062708 9.652300 2.751562 27 6 0 1.188254 9.325198 1.997441 28 6 0 1.313656 9.799297 0.701845 29 6 0 0.353465 10.599905 0.105919 30 6 0 -0.775097 10.932379 0.846869 31 6 0 -0.898898 10.457690 2.141345 32 1 0 4.042802 11.817566 5.972686 33 1 0 0.793150 12.525550 3.469277 34 1 0 0.904154 7.946050 5.320590 35 1 0 -2.219745 8.957261 4.136010 36 1 0 -2.757800 7.022152 8.945911 37 1 0 -1.011552 6.825378 10.485922 38 1 0 0.658240 5.825161 11.985886 39 1 0 3.169840 4.940037 8.605224 40 1 0 1.475256 5.923985 7.098112 41 1 0 1.961452 8.705078 2.430510 42 1 0 0.486033 10.953334 -0.909341 43 1 0 -1.558330 11.555681 0.432428 44 1 0 -0.946325 11.045125 4.900986 45 1 0 -0.210032 10.061590 6.177802 46 1 0 -0.494856 6.482316 3.614827 47 1 0 -2.270621 6.503211 3.600067 48 1 0 -1.365133 7.426826 2.390114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904426 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649048 4.244136 4.790035 0.000000 5 N 5.471972 3.865504 5.515290 2.843765 0.000000 6 N 5.994143 5.174989 6.091499 3.092328 1.352365 7 N 7.660691 5.273633 5.430585 4.464991 2.190564 8 N 2.553176 5.243594 7.421126 2.764207 4.375923 9 N 9.348826 12.642845 13.125510 8.979882 10.105647 10 C 7.269399 5.813397 5.996154 4.048510 2.083812 11 C 6.607055 3.969219 5.092679 3.780786 1.344150 12 C 4.096404 3.020836 5.802582 2.419222 1.447699 13 C 4.035562 2.883962 4.879498 1.404516 2.488618 14 C 2.848939 2.997880 5.891255 2.441350 3.846300 15 C 3.717717 3.808879 5.631692 2.954034 5.045704 16 C 1.733227 4.215246 7.178901 2.944224 4.280182 17 C 1.717993 6.318777 9.539179 4.985101 5.940092 18 C 2.539595 6.326823 8.790383 4.077716 5.343406 19 C 8.191565 11.531757 12.232532 7.950908 9.114541 20 C 3.986056 7.607126 9.481942 4.744411 6.036093 21 C 4.704283 8.679963 10.819757 6.054174 7.005202 22 C 6.078599 9.902164 11.610344 6.934978 7.903699 23 C 6.760586 10.171889 11.195514 6.736750 7.951631 24 C 6.292509 9.279593 9.908830 5.590960 7.112700 25 C 4.975488 7.966989 8.980895 4.462561 6.106370 26 C 5.265272 2.373851 3.622808 2.358888 2.976024 27 C 6.429400 3.622389 2.346930 2.646403 3.596777 28 C 7.599782 4.074760 1.344933 4.030658 4.595960 29 C 7.843668 3.614742 2.351606 4.944326 5.068703 30 C 6.923983 2.342242 3.608238 4.795956 4.646736 31 C 5.600105 1.354588 4.065380 3.685127 3.637631 32 H 8.070151 6.888201 6.621457 4.774685 3.125410 33 H 6.764994 3.342917 4.898921 4.261195 2.133151 34 H 4.126555 4.781641 5.735834 0.974299 3.239680 35 H 2.848931 2.275564 6.230873 3.357493 4.114650 36 H 2.453862 7.229559 10.618043 6.047641 6.865344 37 H 4.432328 8.684145 11.342878 6.555531 7.251620 38 H 6.777278 10.756504 12.649458 7.951792 8.741373 39 H 7.114969 9.724693 9.753406 5.780015 7.444755 40 H 4.914972 7.361360 7.988985 3.627385 5.630756 41 H 6.571627 4.511184 2.587052 2.247871 3.719036 42 H 8.877838 4.500864 2.596602 5.987762 6.030590 43 H 7.363385 2.555110 4.506558 5.765374 5.380144 44 H 4.130558 2.333291 6.146803 3.360592 2.075338 45 H 3.542128 3.868064 6.737265 2.709209 2.045972 46 H 4.208289 4.652167 5.517000 2.616226 5.170361 47 H 3.467251 4.384469 6.609492 3.938571 5.954756 48 H 4.613257 3.474530 4.914457 3.348391 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473984 6.432661 0.000000 9 N 9.129942 11.228884 7.624245 0.000000 10 C 1.320060 1.359439 5.760490 9.919020 0.000000 11 C 2.203382 1.321551 5.650347 11.284669 2.088278 12 C 2.438350 3.602058 3.345598 9.962250 3.475130 13 C 3.300424 4.376156 2.955565 9.967162 4.273116 14 C 4.630647 5.868257 2.474293 10.036517 5.726940 15 C 5.748396 6.878861 3.182251 10.375155 6.761320 16 C 4.757602 6.437141 1.302971 8.885009 6.016473 17 C 6.084700 8.072144 2.305148 7.760266 7.402767 18 C 5.281886 7.385514 1.379651 6.862025 6.589035 19 C 8.207783 10.362539 6.482002 1.159868 9.081920 20 C 5.646694 7.874094 2.463316 5.387437 6.877758 21 C 6.531792 8.782684 3.726333 4.831213 7.724932 22 C 7.239171 9.494633 4.871028 3.508717 8.326700 23 C 7.163088 9.378828 5.079505 2.595292 8.156363 24 C 6.363462 8.530984 4.247537 3.509227 7.354502 25 C 5.554219 7.739662 2.868482 4.831981 6.674812 26 C 3.992531 4.275655 4.420521 11.307956 4.589231 27 C 4.332388 4.331963 5.187301 11.481502 4.664544 28 C 5.394007 4.861283 6.538356 12.795946 5.475140 29 C 6.087859 5.318267 7.208763 13.881087 6.152431 30 C 5.851851 5.268593 6.681896 13.747065 6.095279 31 C 4.872671 4.765850 5.351246 12.525791 5.362356 32 H 2.099312 2.151382 6.394627 9.639688 1.080842 33 H 3.231543 2.148777 6.124238 12.220802 3.147861 34 H 3.267498 5.017163 1.925728 8.129044 4.390600 35 H 5.106454 6.100779 3.316514 10.930670 6.141602 36 H 6.956500 8.969959 3.347934 7.718692 8.263700 37 H 6.897254 9.102210 4.065822 5.634880 8.115502 38 H 8.057657 10.296856 5.827836 3.491395 9.115208 39 H 6.624435 8.679296 4.887643 3.492252 7.493503 40 H 5.166302 7.237147 2.525506 5.645479 6.257448 41 H 4.125348 4.412179 4.937497 10.680428 4.472142 42 H 7.023851 6.024963 8.283463 14.883549 6.960023 43 H 6.650941 5.945673 7.440733 14.656875 6.868658 44 H 3.262788 3.968659 4.036833 10.875031 4.124963 45 H 2.522769 4.196156 2.737613 9.113408 3.756317 46 H 5.645343 6.910584 3.002128 9.651433 6.643473 47 H 6.656418 7.875529 3.486546 10.576401 7.732454 48 H 6.074515 6.860998 4.184766 11.331391 6.938688 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760526 2.549245 1.563830 0.000000 15 C 5.839252 3.921322 2.560289 1.535517 0.000000 16 C 5.443123 2.968060 2.521201 1.506484 2.487519 17 C 7.220851 4.774902 4.810171 3.917144 4.683968 18 C 6.668593 4.355302 4.256153 3.668869 4.359647 19 C 10.330685 8.891798 8.888708 8.909280 9.277088 20 C 7.372842 5.318781 5.261098 4.931364 5.495080 21 C 8.341341 6.338639 6.491771 6.137507 6.787085 22 C 9.212264 7.410203 7.553793 7.333970 7.902529 23 C 9.215885 7.603583 7.587481 7.528030 7.942526 24 C 8.348960 6.779923 6.569546 6.589143 6.879239 25 C 7.384737 5.594766 5.322029 5.229783 5.568144 26 C 3.218329 2.512422 1.526216 2.538104 3.003483 27 C 3.606199 3.567812 2.533173 3.629264 3.682306 28 C 4.237669 4.702578 3.806453 4.778949 4.684909 29 C 4.539505 5.064436 4.351045 5.133807 5.126045 30 C 4.231974 4.383440 3.849075 4.427617 4.658707 31 C 3.575024 3.107889 2.562990 3.125095 3.624951 32 H 3.131939 4.461795 5.200852 6.636535 7.615848 33 H 1.080476 2.854821 3.539240 4.812913 5.838338 34 H 4.375837 2.655594 1.924541 2.487721 3.075442 35 H 4.872430 2.749974 2.166468 1.092105 2.154476 36 H 8.144754 5.732882 5.869187 4.953813 5.683887 37 H 8.579346 6.487960 6.781034 6.303468 7.067052 38 H 10.039845 8.262473 8.510151 8.263337 8.882920 39 H 8.602688 7.243184 6.914258 7.064380 7.216299 40 H 6.852463 5.129389 4.619193 4.608370 4.789485 41 H 3.913656 3.807966 2.725464 3.871174 3.833162 42 H 5.362983 6.109019 5.433900 6.185450 6.093889 43 H 4.886558 5.066513 4.698361 5.102197 5.371720 44 H 2.733438 1.090362 2.190364 2.807752 4.226708 45 H 3.308983 1.090311 2.180513 2.762013 4.198776 46 H 6.023849 4.220625 2.781885 2.169544 1.092036 47 H 6.795304 4.715334 3.510895 2.171497 1.092344 48 H 5.800459 4.242357 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613641 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716929 3.034764 2.503545 3.719573 1.400258 22 C 5.972912 4.411623 3.775458 2.453546 2.420883 23 C 6.316427 5.202702 4.266744 1.435425 2.792145 24 C 5.538497 4.939362 3.764804 2.453768 2.421024 25 C 4.155889 3.756642 2.486857 3.720075 1.399873 26 C 3.866641 6.243122 5.748523 10.258712 6.749533 27 C 4.882184 7.240849 6.554882 10.498123 7.363962 28 C 6.137852 8.534725 7.908919 11.833943 8.745475 29 C 6.585746 8.991433 8.551317 12.879554 9.539211 30 C 5.874215 8.214202 7.955362 12.693985 9.079918 31 C 4.527825 6.848383 6.598259 11.451294 7.747351 32 H 6.812721 8.022365 7.120195 8.897848 7.200405 33 H 5.697670 7.608848 7.193529 11.235595 8.050083 34 H 2.452592 4.194868 3.175120 7.071903 3.772056 35 H 2.120057 4.267352 4.329137 9.790007 5.699096 36 H 3.489688 1.079781 2.208799 6.611424 2.940093 37 H 4.822892 2.753562 2.729237 4.584728 2.161153 38 H 6.859494 5.077099 4.648594 2.675414 3.403667 39 H 6.179934 5.875692 4.633378 2.675762 3.403989 40 H 3.778708 4.023043 2.686531 4.593560 2.150956 41 H 4.904083 7.143391 6.283379 9.740149 6.905389 42 H 7.650927 10.059238 9.629152 13.898191 10.611103 43 H 6.517835 8.773331 8.654937 13.585795 9.854573 44 H 3.356154 5.095515 4.951160 9.787941 6.059459 45 H 2.579626 3.931006 3.509185 8.029995 4.423501 46 H 2.771812 4.805735 4.202332 8.590440 5.102792 47 H 2.697411 4.501049 4.416708 9.468506 5.611695 48 H 3.440360 5.716473 5.412468 10.249617 6.538450 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005841 9.042387 8.997997 7.904704 6.702552 27 C 8.678809 9.581040 9.337512 8.131713 7.056583 28 C 10.062006 10.964333 10.698005 9.472052 8.421344 29 C 10.818296 11.820312 11.680846 10.510345 9.378133 30 C 10.293826 11.396397 11.419526 10.343125 9.121273 31 C 8.937353 10.064368 10.147695 9.121938 7.867673 32 H 7.958794 8.392562 8.116806 7.367846 6.879415 33 H 9.047112 10.005609 10.068176 9.183603 8.136057 34 H 5.091488 5.978197 5.818183 4.709135 3.526673 35 H 6.793399 8.061479 8.385696 7.534676 6.162438 36 H 2.942650 4.262006 5.272427 5.281559 4.281348 37 H 1.084394 2.133391 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872730 3.390732 2.142424 1.083568 41 H 8.238915 9.026216 8.650754 7.392216 6.418929 42 H 11.896293 12.887160 12.719682 11.529531 10.419250 43 H 11.021492 12.176237 12.282713 11.252639 9.998045 44 H 6.996771 8.149133 8.469496 7.717628 6.493458 45 H 5.341800 6.429221 6.724740 6.024408 4.851699 46 H 6.461535 7.448691 7.319057 6.159404 4.927920 47 H 6.817023 7.974616 8.117505 7.145037 5.828657 48 H 7.844084 8.946219 8.938029 7.824639 6.542565 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559242 5.492078 6.269244 7.036538 7.090113 33 H 3.050283 3.544666 3.919446 3.900462 3.445956 34 H 3.196752 3.609166 4.993498 5.876989 5.634911 35 H 2.758508 4.040211 4.998743 5.055820 4.099579 36 H 7.296774 8.316045 9.604890 10.031239 9.209532 37 H 8.304568 9.118253 10.487085 11.129006 10.480205 38 H 10.013711 10.597179 11.981357 12.807213 12.337578 39 H 8.131731 8.174296 9.461566 10.592651 10.567060 40 H 5.898146 6.137382 7.480400 8.486071 8.320225 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993138 4.928731 4.988020 4.059297 45 H 3.461362 4.469104 5.690038 6.121689 5.431061 46 H 3.332402 3.678420 4.770591 5.476004 5.248160 47 H 4.010131 4.742978 5.666650 5.989808 5.425332 48 H 2.668728 3.205900 3.956612 4.270779 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399128 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434741 5.026428 4.940800 0.000000 35 H 2.823935 7.125603 4.717495 3.490633 0.000000 36 H 7.846053 8.836530 8.537574 5.235117 5.212418 37 H 9.101557 8.416515 9.218580 5.621965 6.806323 38 H 10.990905 9.139079 10.837253 6.998916 8.928236 39 H 9.422359 7.415708 9.463964 4.995825 8.072149 40 H 7.124649 6.526345 7.564018 2.752179 5.623864 41 H 3.367027 5.154280 4.127950 3.169632 4.522691 42 H 3.386795 7.794857 4.662453 6.930412 6.063093 43 H 2.135611 7.882622 3.961383 6.556477 4.572283 44 H 2.821869 5.161066 2.695779 3.633814 2.562414 45 H 4.113929 4.605662 3.796523 2.540026 3.070408 46 H 4.258872 7.390178 6.180681 2.647522 3.061409 47 H 4.432539 8.586676 6.758134 3.888596 2.512406 48 H 3.076588 7.833211 5.640901 3.742585 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726897 2.457342 0.000000 39 H 6.291914 4.957375 4.303540 0.000000 40 H 4.747536 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789862 10.064666 7.332314 5.455032 42 H 11.095163 12.212075 13.878569 11.571063 9.507482 43 H 9.719620 11.124184 13.085658 11.528960 9.238506 44 H 5.985581 7.000145 8.945304 8.242347 6.075977 45 H 4.836500 5.447513 7.241206 6.598955 4.561463 46 H 5.816596 6.899029 8.475619 6.380649 4.040587 47 H 5.393023 7.007428 8.908420 7.556039 5.157850 48 H 6.714295 8.125815 9.936711 8.085647 5.700139 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475962 5.984979 4.539078 0.000000 45 H 4.538465 7.176859 6.087655 1.771928 0.000000 46 H 3.518058 6.435856 6.082571 4.762064 4.411481 47 H 4.911876 6.909233 6.005727 4.906642 4.853123 48 H 3.563949 5.171990 4.573543 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724714057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300149592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000011 0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001955 0.000001234 2 9 0.000000373 0.000001933 0.000001216 3 9 -0.000001593 -0.000000630 -0.000000745 4 8 -0.000000472 -0.000000453 -0.000000096 5 7 0.000001411 -0.000000506 0.000000065 6 7 0.000001863 -0.000001176 -0.000000576 7 7 0.000002190 -0.000001268 -0.000000184 8 7 -0.000000199 0.000000638 0.000000100 9 7 -0.000000080 -0.000003112 -0.000001973 10 6 0.000002206 -0.000001595 -0.000000622 11 6 0.000001786 -0.000000691 0.000000090 12 6 0.000000991 0.000000204 0.000000431 13 6 -0.000000246 0.000000440 0.000000247 14 6 -0.000000449 0.000001313 0.000000719 15 6 -0.000001828 0.000001323 0.000000486 16 6 -0.000000361 0.000001051 0.000000593 17 6 0.000000161 0.000001189 0.000000801 18 6 -0.000000128 0.000000410 0.000000393 19 6 -0.000000144 -0.000002431 -0.000001587 20 6 -0.000000052 -0.000000317 -0.000000191 21 6 0.000000510 -0.000000264 -0.000000150 22 6 0.000000541 -0.000001140 -0.000000610 23 6 -0.000000053 -0.000001812 -0.000001103 24 6 -0.000000641 -0.000001697 -0.000001162 25 6 -0.000000595 -0.000001052 -0.000000785 26 6 -0.000000262 0.000000541 0.000000217 27 6 -0.000000840 -0.000000170 -0.000000320 28 6 -0.000001263 0.000000063 -0.000000154 29 6 -0.000000742 0.000000747 0.000000242 30 6 -0.000000261 0.000001361 0.000000773 31 6 -0.000000233 0.000001287 0.000000616 32 1 0.000002321 -0.000002373 -0.000001010 33 1 0.000001758 0.000000011 0.000000383 34 1 -0.000000342 -0.000000279 -0.000000345 35 1 -0.000000251 0.000001819 0.000001153 36 1 0.000000499 0.000001485 0.000001034 37 1 0.000000929 0.000000202 0.000000297 38 1 0.000000900 -0.000001103 -0.000000504 39 1 -0.000001013 -0.000002230 -0.000001638 40 1 -0.000000996 -0.000000938 -0.000000841 41 1 -0.000001133 -0.000000641 -0.000000628 42 1 -0.000001026 0.000000783 0.000000316 43 1 -0.000000076 0.000001940 0.000001199 44 1 0.000001385 0.000000826 0.000000865 45 1 0.000001282 0.000000252 0.000000439 46 1 -0.000002011 0.000000770 0.000000036 47 1 -0.000002028 0.000001871 0.000000742 48 1 -0.000001937 0.000001460 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000988 RMS 0.000000109 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -1.32D-10 DEPred=-1.23D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00154 0.00260 0.00370 0.00589 0.00674 Eigenvalues --- 0.00845 0.00907 0.01359 0.01507 0.01631 Eigenvalues --- 0.01823 0.01868 0.01920 0.02016 0.02091 Eigenvalues --- 0.02143 0.02151 0.02173 0.02190 0.02203 Eigenvalues --- 0.02210 0.02243 0.02254 0.02257 0.02276 Eigenvalues --- 0.02299 0.02337 0.02400 0.02501 0.02585 Eigenvalues --- 0.02881 0.03162 0.03985 0.04332 0.04603 Eigenvalues --- 0.04912 0.04958 0.05340 0.05525 0.05601 Eigenvalues --- 0.05851 0.05920 0.06165 0.06737 0.07297 Eigenvalues --- 0.07689 0.08083 0.08829 0.09317 0.12852 Eigenvalues --- 0.13366 0.14441 0.14861 0.15156 0.15554 Eigenvalues --- 0.15742 0.15913 0.15965 0.15984 0.16004 Eigenvalues --- 0.16025 0.16031 0.16272 0.16543 0.17718 Eigenvalues --- 0.18939 0.19525 0.20671 0.21462 0.21869 Eigenvalues --- 0.22103 0.22474 0.22610 0.23354 0.23683 Eigenvalues --- 0.23887 0.24222 0.24721 0.24868 0.25070 Eigenvalues --- 0.25244 0.25387 0.26700 0.27181 0.28392 Eigenvalues --- 0.29386 0.29545 0.30370 0.31589 0.32790 Eigenvalues --- 0.33708 0.34131 0.34496 0.34533 0.34714 Eigenvalues --- 0.34814 0.34933 0.35279 0.35373 0.35492 Eigenvalues --- 0.35530 0.35546 0.35572 0.35577 0.35692 Eigenvalues --- 0.35732 0.36032 0.36214 0.37415 0.37733 Eigenvalues --- 0.38725 0.39748 0.41809 0.42552 0.43006 Eigenvalues --- 0.43369 0.44672 0.45422 0.45774 0.46076 Eigenvalues --- 0.46472 0.47065 0.47783 0.47883 0.48254 Eigenvalues --- 0.49279 0.50127 0.50828 0.52108 0.52558 Eigenvalues --- 0.52922 0.53289 0.54491 0.55936 0.60284 Eigenvalues --- 0.63791 0.70393 1.26727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-5.86918140D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38412 0.08778 0.04564 0.22076 0.26169 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.415297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927896 6.677475 2 9 0 -2.006629 10.812444 2.835597 3 9 0 2.412514 9.468878 0.000287 4 8 0 1.072998 8.393402 4.471694 5 7 0 1.117127 11.170070 5.084216 6 7 0 2.152185 10.906963 5.913866 7 7 0 2.698802 12.551879 4.461737 8 7 0 -0.511449 7.358166 6.486304 9 7 0 3.789841 4.281508 11.978314 10 6 0 3.071477 11.760133 5.502086 11 6 0 1.463161 12.146058 4.227217 12 6 0 -0.104860 10.396230 5.145462 13 6 0 -0.064423 9.169053 4.193661 14 6 0 -1.365213 8.319590 4.372332 15 6 0 -1.373903 7.104404 3.433684 16 6 0 -1.499462 7.859432 5.800522 17 6 0 -2.209273 7.235733 8.040688 18 6 0 -0.890990 7.007058 7.765408 19 6 0 2.997823 4.743883 11.268236 20 6 0 0.109625 6.428803 8.681407 21 6 0 -0.108406 6.398262 10.064249 22 6 0 0.832820 5.843341 10.916333 23 6 0 2.017455 5.315852 10.389503 24 6 0 2.251178 5.348584 9.010399 25 6 0 1.300482 5.902333 8.167273 26 6 0 0.062711 9.652299 2.751563 27 6 0 1.188255 9.325195 1.997442 28 6 0 1.313658 9.799294 0.701845 29 6 0 0.353468 10.599904 0.105920 30 6 0 -0.775092 10.932382 0.846872 31 6 0 -0.898893 10.457692 2.141348 32 1 0 4.042798 11.817586 5.972675 33 1 0 0.793130 12.525559 3.469283 34 1 0 0.904155 7.946043 5.320588 35 1 0 -2.219743 8.957257 4.136005 36 1 0 -2.757798 7.022159 8.945913 37 1 0 -1.011543 6.825396 10.485924 38 1 0 0.658246 5.825173 11.985888 39 1 0 3.169828 4.940015 8.605222 40 1 0 1.475246 5.923966 7.098110 41 1 0 1.961452 8.705072 2.430510 42 1 0 0.486036 10.953333 -0.909339 43 1 0 -1.558324 11.555686 0.432431 44 1 0 -0.946327 11.045119 4.900995 45 1 0 -0.210022 10.061584 6.177804 46 1 0 -0.494850 6.482313 3.614829 47 1 0 -2.270615 6.503206 3.600067 48 1 0 -1.365127 7.426821 2.390114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904423 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649048 4.244135 4.790035 0.000000 5 N 5.471969 3.865493 5.515289 2.843768 0.000000 6 N 5.994146 5.174979 6.091492 3.092329 1.352364 7 N 7.660686 5.273618 5.430598 4.465005 2.190564 8 N 2.553176 5.243593 7.421124 2.764207 4.375926 9 N 9.348825 12.642842 13.125508 8.979880 10.105655 10 C 7.269400 5.813384 5.996155 4.048519 2.083812 11 C 6.607048 3.969204 5.092692 3.780797 1.344150 12 C 4.096398 3.020833 5.802584 2.419222 1.447699 13 C 4.035560 2.883962 4.879498 1.404516 2.488618 14 C 2.848939 2.997882 5.891253 2.441351 3.846301 15 C 3.717721 3.808886 5.631688 2.954032 5.045704 16 C 1.733226 4.215244 7.178900 2.944225 4.280182 17 C 1.717993 6.318774 9.539177 4.985099 5.940091 18 C 2.539595 6.326821 8.790382 4.077714 5.343407 19 C 8.191563 11.531755 12.232532 7.950907 9.114549 20 C 3.986056 7.607124 9.481941 4.744410 6.036097 21 C 4.704284 8.679958 10.819753 6.054170 7.005200 22 C 6.078600 9.902159 11.610341 6.934975 7.903700 23 C 6.760586 10.171887 11.195513 6.736749 7.951638 24 C 6.292509 9.279594 9.908833 5.590963 7.112713 25 C 4.975487 7.966991 8.980898 4.462564 6.106383 26 C 5.265270 2.373850 3.622808 2.358888 2.976019 27 C 6.429399 3.622389 2.346930 2.646403 3.596776 28 C 7.599781 4.074761 1.344932 4.030659 4.595957 29 C 7.843666 3.614743 2.351606 4.944326 5.068697 30 C 6.923981 2.342242 3.608238 4.795956 4.646727 31 C 5.600103 1.354588 4.065380 3.685127 3.637621 32 H 8.070154 6.888188 6.621456 4.774693 3.125410 33 H 6.764982 3.342898 4.898943 4.261206 2.133151 34 H 4.126555 4.781642 5.735833 0.974299 3.239688 35 H 2.848932 2.275566 6.230869 3.357494 4.114651 36 H 2.453862 7.229556 10.618041 6.047639 6.865342 37 H 4.432329 8.684138 11.342872 6.555525 7.251612 38 H 6.777279 10.756498 12.649453 7.951788 8.741371 39 H 7.114969 9.724696 9.753411 5.780020 7.444774 40 H 4.914972 7.361365 7.988990 3.627393 5.630775 41 H 6.571626 4.511184 2.587052 2.247871 3.719039 42 H 8.877836 4.500864 2.596603 5.987762 6.030585 43 H 7.363384 2.555111 4.506558 5.765374 5.380134 44 H 4.130544 2.333291 6.146811 3.360592 2.075338 45 H 3.542128 3.868066 6.737263 2.709204 2.045973 46 H 4.208293 4.652173 5.516997 2.616224 5.170361 47 H 3.467257 4.384477 6.609487 3.938569 5.954756 48 H 4.613260 3.474539 4.914452 3.348389 5.237526 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473991 6.432669 0.000000 9 N 9.129956 11.228906 7.624244 0.000000 10 C 1.320060 1.359439 5.760500 9.919043 0.000000 11 C 2.203382 1.321551 5.650351 11.284684 2.088278 12 C 2.438350 3.602058 3.345595 9.962248 3.475130 13 C 3.300423 4.376161 2.955564 9.967160 4.273118 14 C 4.630650 5.868260 2.474293 10.036515 5.726945 15 C 5.748396 6.878866 3.182249 10.375148 6.761324 16 C 4.757607 6.437144 1.302971 8.885008 6.016478 17 C 6.084704 8.072143 2.305147 7.760265 7.402771 18 C 5.281892 7.385519 1.379651 6.862024 6.589044 19 C 8.207798 10.362560 6.482001 1.159868 9.081943 20 C 5.646704 7.874104 2.463316 5.387436 6.877771 21 C 6.531795 8.782685 3.726332 4.831213 7.724937 22 C 7.239177 9.494640 4.871028 3.508717 8.326710 23 C 7.163101 9.378845 5.079505 2.595291 8.156383 24 C 6.363482 8.531011 4.247538 3.509224 7.354530 25 C 5.554239 7.739687 2.868484 4.831978 6.674839 26 C 3.992524 4.275656 4.420520 11.307954 4.589228 27 C 4.332382 4.331974 5.187300 11.481500 4.664545 28 C 5.393999 4.861290 6.538355 12.795944 5.475138 29 C 6.087849 5.318265 7.208762 13.881085 6.152423 30 C 5.851840 5.268582 6.681895 13.747063 6.095267 31 C 4.872660 4.765840 5.351245 12.525788 5.362345 32 H 2.099311 2.151382 6.394639 9.639717 1.080842 33 H 3.231543 2.148777 6.124238 12.220813 3.147861 34 H 3.267508 5.017181 1.925727 8.129041 4.390616 35 H 5.106457 6.100778 3.316514 10.930669 6.141604 36 H 6.956504 8.969956 3.347934 7.718692 8.263703 37 H 6.897252 9.102202 4.065820 5.634881 8.115499 38 H 8.057661 10.296858 5.827836 3.491396 9.115213 39 H 6.624460 8.679332 4.887645 3.492248 7.493540 40 H 5.166328 7.237181 2.525509 5.645477 6.257483 41 H 4.125346 4.412198 4.937496 10.680426 4.472151 42 H 7.023840 6.024960 8.283462 14.883547 6.960015 43 H 6.650928 5.945656 7.440732 14.656873 6.868643 44 H 3.262786 3.968657 4.036824 10.875025 4.124961 45 H 2.522767 4.196154 2.737608 9.113402 3.756314 46 H 5.645343 6.910593 3.002126 9.651425 6.643479 47 H 6.656419 7.875534 3.486544 10.576394 7.732458 48 H 6.074513 6.861003 4.184764 11.331384 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346222 1.553552 0.000000 14 C 4.760527 2.549245 1.563830 0.000000 15 C 5.839256 3.921323 2.560289 1.535517 0.000000 16 C 5.443123 2.968057 2.521200 1.506484 2.487520 17 C 7.220846 4.774896 4.810169 3.917144 4.683970 18 C 6.668594 4.355297 4.256151 3.668868 4.359647 19 C 10.330698 8.891796 8.888706 8.909279 9.277082 20 C 7.372847 5.318777 5.261096 4.931363 5.495078 21 C 8.341339 6.338630 6.491766 6.137507 6.787085 22 C 9.212266 7.410196 7.553789 7.333970 7.902528 23 C 9.215896 7.603581 7.587479 7.528030 7.942522 24 C 8.348979 6.779925 6.569548 6.589144 6.879234 25 C 7.384755 5.594769 5.322032 5.229783 5.568139 26 C 3.218331 2.512422 1.526216 2.538104 3.003484 27 C 3.606209 3.567814 2.533173 3.629263 3.682304 28 C 4.237677 4.702580 3.806453 4.778948 4.684907 29 C 4.539505 5.064437 4.351045 5.133806 5.126045 30 C 4.231965 4.383440 3.849074 4.427617 4.658711 31 C 3.575015 3.107887 2.562990 3.125096 3.624957 32 H 3.131939 4.461794 5.200854 6.636540 7.615853 33 H 1.080476 2.854821 3.539245 4.812912 5.838341 34 H 4.375851 2.655597 1.924542 2.487721 3.075437 35 H 4.872429 2.749977 2.166469 1.092105 2.154476 36 H 8.144748 5.732876 5.869184 4.953813 5.683889 37 H 8.579336 6.487948 6.781028 6.303467 7.067053 38 H 10.039843 8.262465 8.510146 8.263336 8.882919 39 H 8.602715 7.243191 6.914262 7.064381 7.216292 40 H 6.852489 5.129397 4.619199 4.608371 4.789478 41 H 3.913673 3.807969 2.725464 3.871172 3.833157 42 H 5.362983 6.109021 5.433900 6.185449 6.093889 43 H 4.886544 5.066513 4.698362 5.102199 5.371726 44 H 2.733437 1.090361 2.190365 2.807750 4.226708 45 H 3.308982 1.090311 2.180513 2.762017 4.198777 46 H 6.023856 4.220625 2.781885 2.169545 1.092036 47 H 6.795306 4.715334 3.510894 2.171497 1.092344 48 H 5.800462 4.242358 2.824886 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596576 2.537507 1.474673 4.227568 0.000000 21 C 4.716930 3.034766 2.503545 3.719571 1.400258 22 C 5.972913 4.411624 3.775458 2.453544 2.420883 23 C 6.316427 5.202702 4.266744 1.435424 2.792144 24 C 5.538499 4.939361 3.764805 2.453767 2.421025 25 C 4.155891 3.756641 2.486857 3.720073 1.399873 26 C 3.866640 6.243120 5.748521 10.258711 6.749532 27 C 4.882183 7.240848 6.554881 10.498123 7.363961 28 C 6.137851 8.534723 7.908918 11.833943 8.745474 29 C 6.585744 8.991430 8.551314 12.879553 9.539210 30 C 5.874214 8.214200 7.955360 12.693984 9.079917 31 C 4.527824 6.848381 6.598257 11.451292 7.747350 32 H 6.812728 8.022371 7.120206 8.897877 7.200421 33 H 5.697666 7.608839 7.193526 11.235605 8.050084 34 H 2.452593 4.194867 3.175119 7.071901 3.772055 35 H 2.120057 4.267353 4.329137 9.790007 5.699097 36 H 3.489687 1.079781 2.208799 6.611422 2.940093 37 H 4.822891 2.753563 2.729238 4.584727 2.161153 38 H 6.859494 5.077100 4.648594 2.675413 3.403667 39 H 6.179936 5.875691 4.633379 2.675761 3.403989 40 H 3.778711 4.023042 2.686531 4.593559 2.150956 41 H 4.904082 7.143389 6.283377 9.740148 6.905388 42 H 7.650926 10.059236 9.629150 13.898190 10.611101 43 H 6.517834 8.773329 8.654936 13.585794 9.854572 44 H 3.356145 5.095500 4.951148 9.787934 6.059449 45 H 2.579626 3.931001 3.509178 8.029988 4.423494 46 H 2.771814 4.805737 4.202331 8.590433 5.102790 47 H 2.697412 4.501053 4.416708 9.468499 5.611693 48 H 3.440361 5.716475 5.412467 10.249612 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407554 1.386118 0.000000 26 C 8.005837 9.042384 8.997996 7.904706 6.702555 27 C 8.678805 9.581037 9.337511 8.131716 7.056586 28 C 10.062003 10.964330 10.698005 9.472055 8.421347 29 C 10.818292 11.820309 11.680845 10.510348 9.378135 30 C 10.293822 11.396393 11.419525 10.343127 9.121276 31 C 8.937349 10.064365 10.147693 9.121940 7.867676 32 H 7.958803 8.392575 8.116831 7.367880 6.879446 33 H 9.047106 10.005607 10.068183 9.183618 8.136070 34 H 5.091486 5.978194 5.818182 4.709137 3.526676 35 H 6.793400 8.061480 8.385697 7.534678 6.162440 36 H 2.942653 4.262008 5.272426 5.281558 4.281346 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872730 3.390732 2.142424 1.083569 41 H 8.238912 9.026213 8.650754 7.392219 6.418932 42 H 11.896289 12.887157 12.719681 11.529533 10.419252 43 H 11.021488 12.176233 12.282712 11.252642 9.998047 44 H 6.996756 8.149120 8.469489 7.717626 6.493456 45 H 5.341789 6.429211 6.724733 6.024406 4.851698 46 H 6.461534 7.448688 7.319052 6.159398 4.927914 47 H 6.817025 7.974616 8.117500 7.145030 5.828650 48 H 7.844083 8.946217 8.938025 7.824634 6.542561 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559238 5.492077 6.269239 7.036528 7.090099 33 H 3.050288 3.544682 3.919462 3.900469 3.445950 34 H 3.196752 3.609166 4.993498 5.876989 5.634911 35 H 2.758507 4.040209 4.998741 5.055817 4.099578 36 H 7.296772 8.316043 9.604889 10.031236 9.209529 37 H 8.304561 9.118247 10.487079 11.129000 10.480199 38 H 10.013706 10.597175 11.981353 12.807208 12.337573 39 H 8.131736 8.174301 9.461571 10.592656 10.567065 40 H 5.898152 6.137389 7.480406 8.486077 8.320230 41 H 2.146051 1.081635 2.145982 3.402898 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752846 3.993145 4.928740 4.988028 4.059304 45 H 3.461362 4.469103 5.690037 6.121690 5.431062 46 H 3.332404 3.678419 4.770591 5.476006 5.248165 47 H 4.010132 4.742975 5.666648 5.989808 5.425336 48 H 2.668730 3.205897 3.956610 4.270780 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399116 0.000000 33 H 2.983693 4.162756 0.000000 34 H 4.434741 5.026444 4.940812 0.000000 35 H 2.823935 7.125606 4.717489 3.490634 0.000000 36 H 7.846051 8.836536 8.537563 5.235116 5.212420 37 H 9.101550 8.416516 9.218566 5.621960 6.806324 38 H 10.990900 9.139088 10.837247 6.998913 8.928238 39 H 9.422363 7.415751 9.463987 4.995829 8.072151 40 H 7.124655 6.526384 7.564040 2.752186 5.623866 41 H 3.367027 5.154288 4.127971 3.169631 4.522688 42 H 3.386795 7.794845 4.662460 6.930412 6.063090 43 H 2.135611 7.882605 3.961371 6.556478 4.572283 44 H 2.821874 5.161063 2.695777 3.633815 2.562414 45 H 4.113930 4.605660 3.796522 2.540023 3.070417 46 H 4.258878 7.390185 6.180688 2.647515 3.061409 47 H 4.432544 8.586681 6.758134 3.888591 2.512406 48 H 3.076595 7.833212 5.640905 3.742581 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291912 4.957375 4.303540 0.000000 40 H 4.747533 4.298137 4.956574 2.472075 0.000000 41 H 8.219124 8.789857 10.064662 7.332319 5.455038 42 H 11.095160 12.212069 13.878565 11.571068 9.507487 43 H 9.719618 11.124177 13.085653 11.528965 9.238511 44 H 5.985565 7.000125 8.945289 8.242350 6.075981 45 H 4.836496 5.447499 7.241195 6.598956 4.561466 46 H 5.816598 6.899030 8.475617 6.380640 4.040579 47 H 5.393026 7.007432 8.908421 7.556029 5.157839 48 H 6.714297 8.125815 9.936709 8.085641 5.700133 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475969 5.984987 4.539084 0.000000 45 H 4.538463 7.176860 6.087657 1.771928 0.000000 46 H 3.518053 6.435857 6.082577 4.762064 4.411479 47 H 4.911871 6.909233 6.005733 4.906641 4.853126 48 H 3.563942 5.171990 4.573551 4.424025 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729715 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724487939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299923478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001983 0.000001325 2 9 0.000000424 0.000001971 0.000001134 3 9 -0.000001389 -0.000000592 -0.000000895 4 8 -0.000000258 -0.000000640 -0.000000188 5 7 0.000000804 -0.000000569 0.000000289 6 7 0.000001923 -0.000000497 -0.000000426 7 7 0.000002576 -0.000001351 -0.000000377 8 7 -0.000000713 0.000000823 -0.000000258 9 7 -0.000000512 -0.000002974 -0.000002135 10 6 0.000002422 -0.000001923 -0.000000788 11 6 0.000001598 -0.000001029 0.000000534 12 6 0.000001428 -0.000000064 0.000000245 13 6 -0.000000853 0.000000831 0.000000280 14 6 -0.000000128 0.000001448 0.000000839 15 6 -0.000001981 0.000001355 0.000000639 16 6 0.000000422 0.000000503 0.000000748 17 6 -0.000000033 0.000001129 0.000000748 18 6 0.000000129 0.000000340 0.000000500 19 6 0.000001050 -0.000002817 -0.000000995 20 6 -0.000000145 -0.000000298 -0.000000129 21 6 0.000000437 -0.000000398 -0.000000413 22 6 0.000000094 -0.000000921 -0.000000735 23 6 -0.000000341 -0.000001789 -0.000001005 24 6 -0.000000894 -0.000001620 -0.000001753 25 6 -0.000000519 -0.000000849 -0.000000736 26 6 -0.000000159 0.000000489 0.000000123 27 6 -0.000000809 -0.000000192 -0.000000331 28 6 -0.000001563 0.000000043 0.000000194 29 6 -0.000000646 0.000000940 0.000000123 30 6 -0.000000225 0.000001277 0.000000717 31 6 -0.000000367 0.000001035 0.000000774 32 1 0.000002351 -0.000002312 -0.000001029 33 1 0.000001807 0.000000114 0.000000267 34 1 -0.000000459 -0.000000147 -0.000000308 35 1 -0.000000163 0.000001854 0.000001126 36 1 0.000000483 0.000001485 0.000001154 37 1 0.000000941 0.000000183 0.000000331 38 1 0.000000896 -0.000001107 -0.000000410 39 1 -0.000000903 -0.000002229 -0.000001625 40 1 -0.000000979 -0.000000916 -0.000000831 41 1 -0.000001133 -0.000000553 -0.000000619 42 1 -0.000001013 0.000000767 0.000000324 43 1 -0.000000153 0.000001915 0.000001206 44 1 0.000001265 0.000000879 0.000000731 45 1 0.000001245 0.000000339 0.000000366 46 1 -0.000002030 0.000000828 0.000000058 47 1 -0.000002068 0.000001800 0.000000709 48 1 -0.000001890 0.000001458 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002974 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000821 RMS 0.000000163 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 1.80D-10 DEPred=-8.42D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00187 0.00247 0.00383 0.00499 0.00646 Eigenvalues --- 0.00761 0.01098 0.01180 0.01411 0.01632 Eigenvalues --- 0.01741 0.01860 0.01880 0.01988 0.02046 Eigenvalues --- 0.02142 0.02149 0.02168 0.02192 0.02206 Eigenvalues --- 0.02211 0.02222 0.02243 0.02252 0.02277 Eigenvalues --- 0.02285 0.02328 0.02359 0.02536 0.02716 Eigenvalues --- 0.02765 0.03319 0.03452 0.04088 0.04418 Eigenvalues --- 0.04935 0.05082 0.05328 0.05522 0.05599 Eigenvalues --- 0.05774 0.06219 0.06363 0.06664 0.07104 Eigenvalues --- 0.07687 0.08217 0.08670 0.09336 0.12252 Eigenvalues --- 0.13154 0.13754 0.14790 0.15101 0.15620 Eigenvalues --- 0.15765 0.15876 0.15953 0.15971 0.15994 Eigenvalues --- 0.16003 0.16030 0.16148 0.16281 0.17864 Eigenvalues --- 0.18227 0.19537 0.20443 0.21239 0.21642 Eigenvalues --- 0.22085 0.22443 0.22525 0.23357 0.23732 Eigenvalues --- 0.23809 0.24431 0.24700 0.24854 0.24984 Eigenvalues --- 0.25161 0.25559 0.26577 0.26676 0.28649 Eigenvalues --- 0.29068 0.29510 0.30501 0.31370 0.32020 Eigenvalues --- 0.32920 0.33928 0.34353 0.34483 0.34580 Eigenvalues --- 0.34887 0.35024 0.35126 0.35248 0.35402 Eigenvalues --- 0.35495 0.35527 0.35549 0.35581 0.35671 Eigenvalues --- 0.35740 0.35945 0.36126 0.36754 0.37605 Eigenvalues --- 0.38189 0.39082 0.40415 0.42263 0.43296 Eigenvalues --- 0.43453 0.43891 0.44514 0.45461 0.45812 Eigenvalues --- 0.46285 0.46464 0.47044 0.47626 0.48118 Eigenvalues --- 0.48627 0.49289 0.49968 0.50795 0.51866 Eigenvalues --- 0.52356 0.53316 0.53701 0.55723 0.59644 Eigenvalues --- 0.64318 0.66697 1.26983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.55602923D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15583 0.40068 0.06965 0.05850 0.31533 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.556777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927882 6.677473 2 9 0 -2.006624 10.812453 2.835596 3 9 0 2.412511 9.468861 0.000285 4 8 0 1.072997 8.393401 4.471696 5 7 0 1.117131 11.170073 5.084217 6 7 0 2.152191 10.906969 5.913867 7 7 0 2.698808 12.551876 4.461730 8 7 0 -0.511448 7.358174 6.486308 9 7 0 3.789847 4.281521 11.978320 10 6 0 3.071484 11.760134 5.502081 11 6 0 1.463167 12.146054 4.227213 12 6 0 -0.104857 10.396234 5.145461 13 6 0 -0.064423 9.169055 4.193662 14 6 0 -1.365215 8.319599 4.372338 15 6 0 -1.373919 7.104414 3.433688 16 6 0 -1.499462 7.859436 5.800526 17 6 0 -2.209277 7.235714 8.040683 18 6 0 -0.890991 7.007052 7.765408 19 6 0 2.997829 4.743890 11.268239 20 6 0 0.109624 6.428799 8.681406 21 6 0 -0.108415 6.398239 10.064246 22 6 0 0.832812 5.843322 10.916331 23 6 0 2.017457 5.315853 10.389505 24 6 0 2.251189 5.348603 9.010402 25 6 0 1.300492 5.902351 8.167275 26 6 0 0.062711 9.652297 2.751563 27 6 0 1.188253 9.325187 1.997441 28 6 0 1.313657 9.799283 0.701844 29 6 0 0.353471 10.599897 0.105919 30 6 0 -0.775087 10.932381 0.846870 31 6 0 -0.898890 10.457694 2.141347 32 1 0 4.042805 11.817590 5.972670 33 1 0 0.793137 12.525554 3.469276 34 1 0 0.904154 7.946049 5.320594 35 1 0 -2.219742 8.957274 4.136017 36 1 0 -2.757804 7.022132 8.945905 37 1 0 -1.011560 6.825359 10.485919 38 1 0 0.658231 5.825142 11.985885 39 1 0 3.169848 4.940052 8.605227 40 1 0 1.475265 5.923998 7.098114 41 1 0 1.961448 8.705062 2.430510 42 1 0 0.486040 10.953325 -0.909341 43 1 0 -1.558316 11.555688 0.432429 44 1 0 -0.946321 11.045125 4.900988 45 1 0 -0.210024 10.061590 6.177804 46 1 0 -0.494868 6.482320 3.614826 47 1 0 -2.270633 6.503220 3.600077 48 1 0 -1.365150 7.426831 2.390118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904437 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649049 4.244137 4.790034 0.000000 5 N 5.471984 3.865493 5.515296 2.843772 0.000000 6 N 5.994163 5.174981 6.091500 3.092336 1.352365 7 N 7.660702 5.273613 5.430601 4.465006 2.190564 8 N 2.553176 5.243595 7.421120 2.764203 4.375923 9 N 9.348827 12.642846 13.125504 8.979879 10.105652 10 C 7.269417 5.813382 5.996160 4.048523 2.083813 11 C 6.607062 3.969199 5.092694 3.780796 1.344149 12 C 4.096413 3.020833 5.802585 2.419223 1.447699 13 C 4.035566 2.883963 4.879497 1.404516 2.488620 14 C 2.848937 2.997883 5.891252 2.441351 3.846299 15 C 3.717705 3.808882 5.631689 2.954039 5.045707 16 C 1.733226 4.215250 7.178897 2.944223 4.280184 17 C 1.717993 6.318786 9.539175 4.985100 5.940106 18 C 2.539595 6.326829 8.790379 4.077714 5.343415 19 C 8.191565 11.531759 12.232527 7.950906 9.114548 20 C 3.986056 7.607130 9.481937 4.744408 6.036101 21 C 4.704284 8.679969 10.819755 6.054174 7.005216 22 C 6.078599 9.902169 11.610342 6.934978 7.903712 23 C 6.760587 10.171891 11.195509 6.736747 7.951638 24 C 6.292510 9.279593 9.908821 5.590955 7.112701 25 C 4.975488 7.966990 8.980885 4.462554 6.106371 26 C 5.265275 2.373851 3.622808 2.358888 2.976024 27 C 6.429399 3.622389 2.346930 2.646402 3.596783 28 C 7.599782 4.074760 1.344933 4.030658 4.595963 29 C 7.843671 3.614743 2.351606 4.944326 5.068702 30 C 6.923989 2.342241 3.608237 4.795956 4.646730 31 C 5.600112 1.354588 4.065380 3.685128 3.637624 32 H 8.070173 6.888187 6.621462 4.774700 3.125411 33 H 6.764996 3.342892 4.898943 4.261204 2.133151 34 H 4.126556 4.781644 5.735833 0.974299 3.239686 35 H 2.848932 2.275567 6.230872 3.357493 4.114643 36 H 2.453862 7.229570 10.618039 6.047641 6.865361 37 H 4.432326 8.684153 11.342878 6.555532 7.251637 38 H 6.777278 10.756510 12.649457 7.951793 8.741390 39 H 7.114971 9.724690 9.753394 5.780007 7.444751 40 H 4.914974 7.361358 7.988970 3.627373 5.630750 41 H 6.571624 4.511185 2.587052 2.247870 3.719047 42 H 8.877841 4.500863 2.596603 5.987762 6.030589 43 H 7.363394 2.555110 4.506558 5.765375 5.380135 44 H 4.130566 2.333286 6.146808 3.360591 2.075336 45 H 3.542141 3.868064 6.737266 2.709207 2.045974 46 H 4.208278 4.652167 5.516991 2.616229 5.170366 47 H 3.467231 4.384475 6.609491 3.938574 5.954758 48 H 4.613245 3.474532 4.914459 3.348400 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473992 6.432667 0.000000 9 N 9.129954 11.228903 7.624246 0.000000 10 C 1.320060 1.359438 5.760500 9.919041 0.000000 11 C 2.203381 1.321551 5.650347 11.284680 2.088278 12 C 2.438352 3.602058 3.345593 9.962248 3.475132 13 C 3.300428 4.376161 2.955562 9.967160 4.273121 14 C 4.630652 5.868257 2.474293 10.036519 5.726945 15 C 5.748406 6.878868 3.182254 10.375160 6.761330 16 C 4.757612 6.437146 1.302971 8.885010 6.016483 17 C 6.084724 8.072161 2.305147 7.760266 7.402791 18 C 5.281904 7.385528 1.379651 6.862025 6.589055 19 C 8.207798 10.362559 6.482003 1.159868 9.081943 20 C 5.646712 7.874111 2.463316 5.387437 6.877780 21 C 6.531817 8.782707 3.726333 4.831213 7.724961 22 C 7.239194 9.494658 4.871029 3.508717 8.326730 23 C 7.163104 9.378848 5.079506 2.595292 8.156387 24 C 6.363470 8.530997 4.247539 3.509227 7.354517 25 C 5.554228 7.739673 2.868484 4.831981 6.674826 26 C 3.992530 4.275656 4.420518 11.307954 4.589230 27 C 4.332390 4.331976 5.187296 11.481498 4.664550 28 C 5.394005 4.861291 6.538351 12.795941 5.475141 29 C 6.087853 5.318263 7.208760 13.881083 6.152423 30 C 5.851842 5.268579 6.681895 13.747063 6.095266 31 C 4.872663 4.765837 5.351244 12.525789 5.362345 32 H 2.099312 2.151382 6.394641 9.639718 1.080842 33 H 3.231543 2.148776 6.124233 12.220809 3.147860 34 H 3.267510 5.017178 1.925724 8.129041 4.390615 35 H 5.106452 6.100769 3.316513 10.930670 6.141598 36 H 6.956527 8.969979 3.347934 7.718693 8.263727 37 H 6.897283 9.102235 4.065820 5.634881 8.115534 38 H 8.057684 10.296884 5.827837 3.491395 9.115242 39 H 6.624435 8.679304 4.887645 3.492251 7.493511 40 H 5.166301 7.237150 2.525508 5.645479 6.257453 41 H 4.125355 4.412203 4.937491 10.680423 4.472158 42 H 7.023844 6.024957 8.283460 14.883545 6.960014 43 H 6.650929 5.945651 7.440733 14.656874 6.868640 44 H 3.262788 3.968654 4.036825 10.875029 4.124961 45 H 2.522774 4.196158 2.737607 9.113405 3.756321 46 H 5.645355 6.910595 3.002132 9.651441 6.643487 47 H 6.656426 7.875534 3.486546 10.576404 7.732463 48 H 6.074525 6.861007 4.184769 11.331399 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346219 1.553552 0.000000 14 C 4.760522 2.549242 1.563829 0.000000 15 C 5.839253 3.921322 2.560290 1.535518 0.000000 16 C 5.443123 2.968060 2.521200 1.506484 2.487517 17 C 7.220862 4.774911 4.810174 3.917143 4.683958 18 C 6.668601 4.355305 4.256153 3.668868 4.359644 19 C 10.330696 8.891797 8.888707 8.909282 9.277093 20 C 7.372851 5.318783 5.261097 4.931364 5.495080 21 C 8.341356 6.338645 6.491773 6.137507 6.787083 22 C 9.212280 7.410207 7.553794 7.333971 7.902529 23 C 9.215896 7.603583 7.587480 7.528032 7.942529 24 C 8.348965 6.779918 6.569542 6.589145 6.879246 25 C 7.384741 5.594761 5.322025 5.229783 5.568149 26 C 3.218329 2.512423 1.526216 2.538103 3.003483 27 C 3.606210 3.567815 2.533172 3.629261 3.682304 28 C 4.237677 4.702580 3.806453 4.778947 4.684907 29 C 4.539503 5.064438 4.351045 5.133807 5.126044 30 C 4.231962 4.383440 3.849075 4.427618 4.658707 31 C 3.575012 3.107888 2.562991 3.125096 3.624953 32 H 3.131939 4.461796 5.200858 6.636541 7.615862 33 H 1.080476 2.854819 3.539241 4.812905 5.838335 34 H 4.375846 2.655595 1.924542 2.487723 3.075448 35 H 4.872418 2.749967 2.166466 1.092105 2.154477 36 H 8.144768 5.732894 5.869190 4.953811 5.683876 37 H 8.579364 6.487969 6.781038 6.303467 7.067046 38 H 10.039863 8.262480 8.510154 8.263338 8.882919 39 H 8.602688 7.243176 6.914252 7.064382 7.216309 40 H 6.852460 5.129379 4.619185 4.608371 4.789493 41 H 3.913675 3.807971 2.725463 3.871171 3.833160 42 H 5.362981 6.109021 5.433900 6.185449 6.093887 43 H 4.886541 5.066512 4.698362 5.102199 5.371721 44 H 2.733433 1.090361 2.190363 2.807745 4.226702 45 H 3.308983 1.090311 2.180513 2.762011 4.198775 46 H 6.023854 4.220625 2.781885 2.169544 1.092037 47 H 6.795303 4.715332 3.510895 2.171498 1.092344 48 H 5.800462 4.242359 2.824891 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734865 6.613642 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227570 0.000000 21 C 4.716929 3.034764 2.503545 3.719573 1.400258 22 C 5.972913 4.411623 3.775458 2.453546 2.420883 23 C 6.316428 5.202702 4.266744 1.435425 2.792145 24 C 5.538499 4.939362 3.764805 2.453768 2.421024 25 C 4.155891 3.756642 2.486857 3.720075 1.399873 26 C 3.866641 6.243124 5.748523 10.258711 6.749532 27 C 4.882181 7.240848 6.554879 10.498120 7.363959 28 C 6.137850 8.534723 7.908916 11.833940 8.745471 29 C 6.585745 8.991434 8.551316 12.879552 9.539209 30 C 5.874216 8.214206 7.955363 12.693984 9.079918 31 C 4.527827 6.848389 6.598261 11.451294 7.747352 32 H 6.812734 8.022393 7.120220 8.897879 7.200433 33 H 5.697665 7.608854 7.193532 11.235603 8.050087 34 H 2.452592 4.194868 3.175118 7.071900 3.772053 35 H 2.120057 4.267352 4.329137 9.790007 5.699096 36 H 3.489687 1.079781 2.208799 6.611424 2.940094 37 H 4.822890 2.753560 2.729236 4.584729 2.161153 38 H 6.859494 5.077099 4.648594 2.675413 3.403667 39 H 6.179936 5.875693 4.633379 2.675762 3.403989 40 H 3.778710 4.023044 2.686532 4.593561 2.150956 41 H 4.904079 7.143387 6.283374 9.740145 6.905384 42 H 7.650927 10.059239 9.629151 13.898188 10.611101 43 H 6.517837 8.773337 8.654940 13.585795 9.854574 44 H 3.356151 5.095523 4.951161 9.787939 6.059459 45 H 2.579627 3.931018 3.509189 8.029993 4.423502 46 H 2.771811 4.805727 4.202331 8.590448 5.102794 47 H 2.697406 4.501032 4.416700 9.468508 5.611690 48 H 3.440359 5.716464 5.412466 10.249624 6.538451 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005842 9.042388 8.997996 7.904700 6.702547 27 C 8.678808 9.581039 9.337508 8.131707 7.056575 28 C 10.062006 10.964332 10.698002 9.472045 8.421337 29 C 10.818298 11.820313 11.680844 10.510340 9.378127 30 C 10.293829 11.396399 11.419525 10.343121 9.121270 31 C 8.937357 10.064371 10.147695 9.121936 7.867671 32 H 7.958831 8.392599 8.116837 7.367868 6.879435 33 H 9.047121 10.005620 10.068183 9.183605 8.136057 34 H 5.091488 5.978196 5.818181 4.709130 3.526667 35 H 6.793398 8.061479 8.385697 7.534677 6.162438 36 H 2.942650 4.262006 5.272427 5.281559 4.281348 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872730 3.390733 2.142425 1.083569 41 H 8.238914 9.026214 8.650750 7.392208 6.418920 42 H 11.896294 12.887161 12.719679 11.529525 10.419244 43 H 11.021497 12.176240 12.282713 11.252637 9.998042 44 H 6.996775 8.149136 8.469495 7.717623 6.493452 45 H 5.341806 6.429225 6.724739 6.024402 4.851693 46 H 6.461535 7.448693 7.319063 6.159413 4.927928 47 H 6.817015 7.974610 8.117505 7.145042 5.828660 48 H 7.844083 8.946220 8.938034 7.824647 6.542571 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559242 5.492084 6.269244 7.036529 7.090099 33 H 3.050284 3.544681 3.919461 3.900466 3.445945 34 H 3.196753 3.609166 4.993498 5.876989 5.634912 35 H 2.758507 4.040210 4.998743 5.055821 4.099581 36 H 7.296777 8.316044 9.604890 10.031241 9.209537 37 H 8.304571 9.118255 10.487086 11.129009 10.480210 38 H 10.013713 10.597180 11.981358 12.807215 12.337582 39 H 8.131724 8.174286 9.461555 10.592643 10.567053 40 H 5.898137 6.137370 7.480388 8.486062 8.320218 41 H 2.146051 1.081635 2.145982 3.402898 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752842 3.993141 4.928735 4.988024 4.059298 45 H 3.461363 4.469105 5.690039 6.121691 5.431061 46 H 3.332398 3.678413 4.770584 5.475998 5.248157 47 H 4.010132 4.742977 5.666650 5.989811 5.425336 48 H 2.668732 3.205903 3.956615 4.270781 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399117 0.000000 33 H 2.983688 4.162756 0.000000 34 H 4.434742 5.026446 4.940807 0.000000 35 H 2.823936 7.125601 4.717478 3.490634 0.000000 36 H 7.846060 8.836562 8.537582 5.235116 5.212419 37 H 9.101562 8.416554 9.218591 5.621965 6.806322 38 H 10.990909 9.139120 10.837266 6.998916 8.928236 39 H 9.422354 7.415722 9.463962 4.995818 8.072149 40 H 7.124643 6.526355 7.564013 2.752168 5.623864 41 H 3.367027 5.154297 4.127971 3.169630 4.522689 42 H 3.386795 7.794845 4.662457 6.930413 6.063094 43 H 2.135611 7.882603 3.961365 6.556479 4.572286 44 H 2.821868 5.161064 2.695771 3.633813 2.562401 45 H 4.113930 4.605667 3.796521 2.540023 3.070403 46 H 4.258870 7.390197 6.180681 2.647529 3.061410 47 H 4.432543 8.586689 6.758129 3.888600 2.512410 48 H 3.076591 7.833225 5.640900 3.742595 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726897 2.457343 0.000000 39 H 6.291914 4.957375 4.303539 0.000000 40 H 4.747536 4.298136 4.956573 2.472075 0.000000 41 H 8.219122 8.789862 10.064666 7.332303 5.455017 42 H 11.095165 12.212078 13.878572 11.571054 9.507472 43 H 9.719628 11.124190 13.085663 11.528955 9.238500 44 H 5.985591 7.000152 8.945310 8.242339 6.075967 45 H 4.836515 5.447523 7.241213 6.598945 4.561451 46 H 5.816586 6.899026 8.475620 6.380661 4.040598 47 H 5.393003 7.007414 8.908412 7.556048 5.157859 48 H 6.714285 8.125810 9.936711 8.085658 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475967 5.984982 4.539078 0.000000 45 H 4.538466 7.176860 6.087656 1.771929 0.000000 46 H 3.518050 6.435849 6.082568 4.762060 4.411481 47 H 4.911874 6.909235 6.005732 4.906636 4.853121 48 H 3.563953 5.171991 4.573545 4.424018 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729715 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719718128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295153754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000004 -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 4.88D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3668 3569. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001878 0.000001564 2 9 0.000000420 0.000001858 0.000001192 3 9 -0.000001527 -0.000000549 -0.000000736 4 8 -0.000000295 -0.000000309 -0.000000429 5 7 0.000001684 -0.000000732 -0.000000283 6 7 0.000001955 -0.000001150 -0.000000331 7 7 0.000002305 -0.000001617 -0.000000711 8 7 -0.000000518 0.000000280 0.000000114 9 7 -0.000000024 -0.000003265 -0.000001833 10 6 0.000001870 -0.000001758 -0.000000313 11 6 0.000001658 -0.000000080 0.000000376 12 6 0.000001087 0.000000305 0.000000249 13 6 -0.000000024 0.000000634 0.000000482 14 6 -0.000000792 0.000000940 0.000000537 15 6 -0.000001689 0.000001430 0.000000540 16 6 0.000000109 0.000001038 0.000000702 17 6 0.000000075 0.000001349 0.000000890 18 6 -0.000000037 0.000000537 0.000000221 19 6 -0.000000298 -0.000002173 -0.000002004 20 6 -0.000000301 -0.000000193 -0.000000032 21 6 0.000000527 -0.000000205 -0.000000183 22 6 0.000000399 -0.000000974 -0.000000486 23 6 0.000000051 -0.000001882 -0.000000911 24 6 -0.000000629 -0.000001693 -0.000001440 25 6 -0.000000294 -0.000001187 -0.000000735 26 6 -0.000000324 0.000000662 0.000000272 27 6 -0.000000804 -0.000000058 -0.000000340 28 6 -0.000001047 -0.000000096 -0.000000142 29 6 -0.000001058 0.000000915 0.000000353 30 6 -0.000000212 0.000001373 0.000000586 31 6 -0.000000204 0.000001012 0.000000745 32 1 0.000002324 -0.000002454 -0.000001035 33 1 0.000001736 0.000000009 0.000000347 34 1 -0.000000587 -0.000000257 -0.000000289 35 1 -0.000000253 0.000001593 0.000001091 36 1 0.000000469 0.000001451 0.000001103 37 1 0.000000974 0.000000167 0.000000392 38 1 0.000000851 -0.000001024 -0.000000506 39 1 -0.000001059 -0.000002328 -0.000001681 40 1 -0.000001004 -0.000001042 -0.000000829 41 1 -0.000001112 -0.000000614 -0.000000608 42 1 -0.000000965 0.000000787 0.000000257 43 1 -0.000000104 0.000001886 0.000001218 44 1 0.000001260 0.000000792 0.000001034 45 1 0.000001351 0.000000393 0.000000369 46 1 -0.000002083 0.000000827 0.000000042 47 1 -0.000001999 0.000001961 0.000000739 48 1 -0.000001898 0.000001563 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000468 RMS 0.000000132 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -1.83D-10 DEPred=-2.56D-11 R= 7.15D+00 Trust test= 7.15D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00285 0.00395 0.00531 0.00770 Eigenvalues --- 0.00871 0.01227 0.01361 0.01583 0.01613 Eigenvalues --- 0.01853 0.01926 0.02015 0.02053 0.02098 Eigenvalues --- 0.02143 0.02152 0.02180 0.02207 0.02214 Eigenvalues --- 0.02221 0.02242 0.02251 0.02254 0.02279 Eigenvalues --- 0.02346 0.02382 0.02420 0.02582 0.02648 Eigenvalues --- 0.02916 0.03299 0.03542 0.04152 0.04462 Eigenvalues --- 0.04867 0.05101 0.05523 0.05593 0.05891 Eigenvalues --- 0.06078 0.06398 0.06599 0.06919 0.07020 Eigenvalues --- 0.08290 0.08722 0.08775 0.09327 0.11699 Eigenvalues --- 0.13370 0.14445 0.14937 0.15321 0.15566 Eigenvalues --- 0.15757 0.15911 0.15970 0.15983 0.16003 Eigenvalues --- 0.16012 0.16034 0.16207 0.16552 0.18470 Eigenvalues --- 0.19141 0.19384 0.20349 0.21177 0.22026 Eigenvalues --- 0.22171 0.22542 0.22813 0.23429 0.23856 Eigenvalues --- 0.24055 0.24176 0.24712 0.24832 0.25078 Eigenvalues --- 0.25314 0.25534 0.26319 0.26575 0.28147 Eigenvalues --- 0.28910 0.29956 0.30725 0.31567 0.32174 Eigenvalues --- 0.32844 0.33799 0.34293 0.34542 0.34591 Eigenvalues --- 0.34750 0.35190 0.35261 0.35378 0.35444 Eigenvalues --- 0.35479 0.35512 0.35565 0.35588 0.35703 Eigenvalues --- 0.35741 0.36034 0.36414 0.36616 0.37194 Eigenvalues --- 0.39029 0.39186 0.41169 0.42535 0.42740 Eigenvalues --- 0.43633 0.44051 0.44536 0.44920 0.45868 Eigenvalues --- 0.46130 0.46371 0.47057 0.47848 0.48140 Eigenvalues --- 0.48575 0.49119 0.50123 0.51576 0.52581 Eigenvalues --- 0.52989 0.53521 0.53777 0.56225 0.60262 Eigenvalues --- 0.64557 0.67638 1.27484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.48395876D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23899 0.20476 0.42100 0.08912 0.04613 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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=-2.417292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927881 6.677472 2 9 0 -2.006631 10.812446 2.835594 3 9 0 2.412511 9.468875 0.000284 4 8 0 1.072997 8.393401 4.471692 5 7 0 1.117132 11.170068 5.084218 6 7 0 2.152188 10.906960 5.913871 7 7 0 2.698813 12.551870 4.461740 8 7 0 -0.511448 7.358169 6.486306 9 7 0 3.789844 4.281521 11.978321 10 6 0 3.071483 11.760124 5.502091 11 6 0 1.463171 12.146053 4.227219 12 6 0 -0.104858 10.396231 5.145460 13 6 0 -0.064424 9.169054 4.193660 14 6 0 -1.365214 8.319593 4.372334 15 6 0 -1.373913 7.104409 3.433683 16 6 0 -1.499462 7.859430 5.800523 17 6 0 -2.209276 7.235718 8.040684 18 6 0 -0.890990 7.007053 7.765408 19 6 0 2.997828 4.743892 11.268239 20 6 0 0.109625 6.428802 8.681407 21 6 0 -0.108410 6.398255 10.064248 22 6 0 0.832817 5.843337 10.916333 23 6 0 2.017457 5.315857 10.389505 24 6 0 2.251184 5.348596 9.010401 25 6 0 1.300487 5.902343 8.167275 26 6 0 0.062709 9.652298 2.751561 27 6 0 1.188253 9.325193 1.997439 28 6 0 1.313655 9.799292 0.701843 29 6 0 0.353467 10.599905 0.105918 30 6 0 -0.775093 10.932382 0.846869 31 6 0 -0.898895 10.457692 2.141345 32 1 0 4.042804 11.817576 5.972682 33 1 0 0.793144 12.525556 3.469282 34 1 0 0.904156 7.946050 5.320591 35 1 0 -2.219744 8.957264 4.136013 36 1 0 -2.757801 7.022138 8.945908 37 1 0 -1.011551 6.825383 10.485921 38 1 0 0.658240 5.825165 11.985887 39 1 0 3.169839 4.940036 8.605226 40 1 0 1.475256 5.923982 7.098112 41 1 0 1.961449 8.705070 2.430507 42 1 0 0.486036 10.953335 -0.909341 43 1 0 -1.558324 11.555687 0.432430 44 1 0 -0.946323 11.045122 4.900990 45 1 0 -0.210025 10.061586 6.177802 46 1 0 -0.494862 6.482316 3.614824 47 1 0 -2.270626 6.503213 3.600069 48 1 0 -1.365141 7.426827 2.390114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244137 4.790035 0.000000 5 N 5.471980 3.865501 5.515292 2.843767 0.000000 6 N 5.994155 5.174988 6.091500 3.092331 1.352365 7 N 7.660699 5.273628 5.430600 4.465001 2.190564 8 N 2.553176 5.243596 7.421125 2.764207 4.375922 9 N 9.348824 12.642846 13.125512 8.979882 10.105648 10 C 7.269410 5.813393 5.996161 4.048518 2.083813 11 C 6.607061 3.969213 5.092692 3.780793 1.344149 12 C 4.096411 3.020837 5.802583 2.419221 1.447700 13 C 4.035565 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997883 5.891255 2.441351 3.846300 15 C 3.717712 3.808882 5.631691 2.954037 5.045706 16 C 1.733227 4.215249 7.178901 2.944225 4.280184 17 C 1.717993 6.318783 9.539179 4.985103 5.940100 18 C 2.539595 6.326826 8.790383 4.077716 5.343409 19 C 8.191563 11.531758 12.232533 7.950908 9.114541 20 C 3.986055 7.607128 9.481942 4.744411 6.036094 21 C 4.704283 8.679963 10.819756 6.054173 7.005201 22 C 6.078598 9.902164 11.610344 6.934977 7.903699 23 C 6.760585 10.171890 11.195515 6.736750 7.951631 24 C 6.292508 9.279595 9.908831 5.590960 7.112701 25 C 4.975487 7.966992 8.980896 4.462561 6.106372 26 C 5.265275 2.373851 3.622808 2.358889 2.976024 27 C 6.429402 3.622389 2.346930 2.646403 3.596780 28 C 7.599784 4.074760 1.344933 4.030658 4.595961 29 C 7.843672 3.614742 2.351606 4.944326 5.068702 30 C 6.923988 2.342241 3.608237 4.795957 4.646733 31 C 5.600110 1.354588 4.065380 3.685128 3.637629 32 H 8.070164 6.888198 6.621464 4.774693 3.125411 33 H 6.764998 3.342909 4.898938 4.261202 2.133151 34 H 4.126558 4.781643 5.735834 0.974299 3.239679 35 H 2.848931 2.275568 6.230874 3.357494 4.114649 36 H 2.453863 7.229566 10.618043 6.047643 6.865353 37 H 4.432327 8.684145 11.342876 6.555530 7.251618 38 H 6.777277 10.756504 12.649457 7.951791 8.741373 39 H 7.114968 9.724695 9.753407 5.780016 7.444756 40 H 4.914971 7.361364 7.988985 3.627386 5.630758 41 H 6.571627 4.511185 2.587052 2.247870 3.719041 42 H 8.877842 4.500863 2.596602 5.987762 6.030589 43 H 7.363391 2.555109 4.506558 5.765375 5.380140 44 H 4.130562 2.333292 6.146807 3.360591 2.075338 45 H 3.542138 3.868067 6.737265 2.709206 2.045972 46 H 4.208284 4.652169 5.516997 2.616228 5.170363 47 H 3.467242 4.384474 6.609492 3.938573 5.954758 48 H 4.613251 3.474532 4.914458 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473986 6.432664 0.000000 9 N 9.129945 11.228891 7.624245 0.000000 10 C 1.320060 1.359438 5.760493 9.919027 0.000000 11 C 2.203382 1.321551 5.650347 11.284673 2.088278 12 C 2.438352 3.602059 3.345594 9.962247 3.475131 13 C 3.300426 4.376162 2.955564 9.967162 4.273120 14 C 4.630650 5.868260 2.474293 10.036517 5.726945 15 C 5.748401 6.878868 3.182255 10.375158 6.761327 16 C 4.757607 6.437145 1.302971 8.885009 6.016479 17 C 6.084711 8.072152 2.305148 7.760264 7.402778 18 C 5.281892 7.385519 1.379651 6.862024 6.589043 19 C 8.207786 10.362545 6.482002 1.159868 9.081927 20 C 5.646699 7.874099 2.463315 5.387436 6.877765 21 C 6.531795 8.782686 3.726331 4.831213 7.724936 22 C 7.239174 9.494637 4.871027 3.508717 8.326705 23 C 7.163091 9.378834 5.079504 2.595292 8.156370 24 C 6.363466 8.530992 4.247537 3.509227 7.354510 25 C 5.554224 7.739671 2.868483 4.831980 6.674821 26 C 3.992531 4.275661 4.420521 11.307957 4.589234 27 C 4.332390 4.331976 5.187301 11.481503 4.664551 28 C 5.394006 4.861293 6.538355 12.795947 5.475144 29 C 6.087857 5.318270 7.208764 13.881088 6.152431 30 C 5.851848 5.268591 6.681897 13.747065 6.095276 31 C 4.872669 4.765849 5.351246 12.525791 5.362355 32 H 2.099312 2.151382 6.394632 9.639699 1.080842 33 H 3.231543 2.148776 6.124237 12.220804 3.147861 34 H 3.267499 5.017170 1.925728 8.129043 4.390605 35 H 5.106455 6.100778 3.316513 10.930668 6.141603 36 H 6.956513 8.969968 3.347934 7.718689 8.263712 37 H 6.897257 9.102209 4.065819 5.634881 8.115504 38 H 8.057660 10.296858 5.827835 3.491395 9.115213 39 H 6.624438 8.679306 4.887644 3.492251 7.493512 40 H 5.166307 7.237157 2.525508 5.645479 6.257459 41 H 4.125352 4.412197 4.937496 10.680429 4.472154 42 H 7.023847 6.024965 8.283464 14.883550 6.960021 43 H 6.650936 5.945666 7.440734 14.656875 6.868652 44 H 3.262788 3.968658 4.036826 10.875026 4.124963 45 H 2.522769 4.196155 2.737607 9.113403 3.756317 46 H 5.645349 6.910594 3.002133 9.651439 6.643482 47 H 6.656422 7.875536 3.486549 10.576404 7.732461 48 H 6.074520 6.861007 4.184769 11.331396 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760527 2.549244 1.563830 0.000000 15 C 5.839257 3.921322 2.560290 1.535517 0.000000 16 C 5.443125 2.968060 2.521201 1.506484 2.487519 17 C 7.220857 4.774907 4.810174 3.917144 4.683965 18 C 6.668596 4.355302 4.256153 3.668868 4.359648 19 C 10.330688 8.891795 8.888707 8.909280 9.277091 20 C 7.372844 5.318779 5.261097 4.931363 5.495082 21 C 8.341340 6.338635 6.491769 6.137506 6.787086 22 C 9.212265 7.410199 7.553792 7.333969 7.902532 23 C 9.215887 7.603580 7.587480 7.528030 7.942529 24 C 8.348964 6.779920 6.569546 6.589144 6.879243 25 C 7.384742 5.594764 5.322030 5.229783 5.568147 26 C 3.218334 2.512422 1.526217 2.538105 3.003484 27 C 3.606210 3.567814 2.533173 3.629263 3.682306 28 C 4.237678 4.702579 3.806453 4.778950 4.684909 29 C 4.539509 5.064437 4.351046 5.133809 5.126047 30 C 4.231972 4.383441 3.849075 4.427620 4.658710 31 C 3.575023 3.107889 2.562991 3.125097 3.624953 32 H 3.131939 4.461796 5.200857 6.636540 7.615857 33 H 1.080476 2.854821 3.539244 4.812914 5.838342 34 H 4.375841 2.655592 1.924541 2.487723 3.075447 35 H 4.872429 2.749973 2.166467 1.092105 2.154476 36 H 8.144761 5.732888 5.869190 4.953813 5.683884 37 H 8.579343 6.487956 6.781032 6.303466 7.067052 38 H 10.039844 8.262470 8.510149 8.263336 8.882922 39 H 8.602694 7.243182 6.914258 7.064382 7.216304 40 H 6.852470 5.129388 4.619194 4.608371 4.789489 41 H 3.913671 3.807968 2.725464 3.871173 3.833161 42 H 5.362986 6.109020 5.433901 6.185452 6.093891 43 H 4.886553 5.066513 4.698362 5.102200 5.371723 44 H 2.733437 1.090362 2.190364 2.807749 4.226706 45 H 3.308982 1.090311 2.180512 2.762013 4.198776 46 H 6.023856 4.220625 2.781886 2.169544 1.092036 47 H 6.795308 4.715334 3.510896 2.171498 1.092344 48 H 5.800465 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716928 3.034764 2.503544 3.719572 1.400258 22 C 5.972911 4.411622 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538497 4.939360 3.764804 2.453768 2.421024 25 C 4.155890 3.756641 2.486857 3.720074 1.399873 26 C 3.866642 6.243124 5.748524 10.258712 6.749533 27 C 4.882184 7.240851 6.554883 10.498124 7.363962 28 C 6.137852 8.534726 7.908919 11.833944 8.745475 29 C 6.585748 8.991436 8.551318 12.879555 9.539212 30 C 5.874217 8.214206 7.955364 12.693986 9.079919 31 C 4.527828 6.848387 6.598261 11.451294 7.747352 32 H 6.812728 8.022378 7.120205 8.897859 7.200414 33 H 5.697671 7.608852 7.193530 11.235597 8.050084 34 H 2.452594 4.194870 3.175121 7.071902 3.772056 35 H 2.120056 4.267351 4.329136 9.790005 5.699095 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822890 2.753562 2.729237 4.584729 2.161153 38 H 6.859493 5.077099 4.648593 2.675414 3.403667 39 H 6.179935 5.875691 4.633378 2.675762 3.403989 40 H 3.778709 4.023042 2.686531 4.593560 2.150956 41 H 4.904082 7.143391 6.283378 9.740150 6.905389 42 H 7.650929 10.059241 9.629154 13.898191 10.611104 43 H 6.517838 8.773335 8.654939 13.585795 9.854574 44 H 3.356152 5.095516 4.951156 9.787935 6.059454 45 H 2.579627 3.931013 3.509184 8.029989 4.423497 46 H 2.771813 4.805733 4.202334 8.590446 5.102796 47 H 2.697410 4.501043 4.416707 9.468508 5.611696 48 H 3.440360 5.716470 5.412469 10.249622 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005840 9.042387 8.997997 7.904704 6.702553 27 C 8.678808 9.581040 9.337512 8.131714 7.056583 28 C 10.062005 10.964333 10.698006 9.472053 8.421345 29 C 10.818296 11.820312 11.680847 10.510346 9.378134 30 C 10.293825 11.396397 11.419527 10.343126 9.121275 31 C 8.937353 10.064368 10.147695 9.121939 7.867675 32 H 7.958801 8.392570 8.116816 7.367858 6.879427 33 H 9.047109 10.005608 10.068177 9.183606 8.136060 34 H 5.091487 5.978196 5.818183 4.709135 3.526673 35 H 6.793396 8.061477 8.385695 7.534676 6.162438 36 H 2.942650 4.262005 5.272424 5.281556 4.281345 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238915 9.026216 8.650755 7.392216 6.418929 42 H 11.896292 12.887160 12.719683 11.529532 10.419251 43 H 11.021492 12.176236 12.282713 11.252641 9.998046 44 H 6.996764 8.149126 8.469490 7.717624 6.493454 45 H 5.341795 6.429216 6.724735 6.024403 4.851695 46 H 6.461539 7.448695 7.319062 6.159410 4.927926 47 H 6.817024 7.974617 8.117507 7.145040 5.828659 48 H 7.844085 8.946221 8.938033 7.824644 6.542569 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559245 5.492085 6.269248 7.036537 7.090109 33 H 3.050290 3.544680 3.919460 3.900470 3.445957 34 H 3.196753 3.609167 4.993498 5.876990 5.634912 35 H 2.758509 4.040212 4.998744 5.055823 4.099582 36 H 7.296777 8.316046 9.604892 10.031242 9.209537 37 H 8.304566 9.118252 10.487083 11.129005 10.480204 38 H 10.013710 10.597179 11.981357 12.807212 12.337578 39 H 8.131732 8.174297 9.461567 10.592653 10.567062 40 H 5.898147 6.137383 7.480401 8.486073 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993141 4.928735 4.988024 4.059301 45 H 3.461362 4.469104 5.690038 6.121690 5.431062 46 H 3.332401 3.678418 4.770590 5.476004 5.248161 47 H 4.010132 4.742978 5.666651 5.989812 5.425336 48 H 2.668730 3.205901 3.956614 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399126 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026435 4.940804 0.000000 35 H 2.823938 7.125605 4.717492 3.490634 0.000000 36 H 7.846058 8.836544 8.537578 5.235119 5.212419 37 H 9.101555 8.416520 9.218575 5.621963 6.806319 38 H 10.990904 9.139086 10.837250 6.998914 8.928234 39 H 9.422361 7.415720 9.463969 4.995825 8.072149 40 H 7.124651 6.526358 7.564024 2.752180 5.623865 41 H 3.367027 5.154293 4.127966 3.169632 4.522690 42 H 3.386795 7.794854 4.662460 6.930413 6.063096 43 H 2.135611 7.882615 3.961379 6.556478 4.572287 44 H 2.821872 5.161065 2.695778 3.633811 2.562410 45 H 4.113931 4.605662 3.796522 2.540020 3.070408 46 H 4.258873 7.390190 6.180687 2.647528 3.061409 47 H 4.432542 8.586685 6.758137 3.888601 2.512407 48 H 3.076591 7.833220 5.640907 3.742592 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726897 2.457343 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747533 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789861 10.064666 7.332315 5.455032 42 H 11.095166 12.212074 13.878569 11.571065 9.507484 43 H 9.719626 11.124182 13.085657 11.528962 9.238508 44 H 5.985584 7.000136 8.945297 8.242344 6.075975 45 H 4.836508 5.447508 7.241201 6.598950 4.561459 46 H 5.816594 6.899032 8.475623 6.380656 4.040593 47 H 5.393016 7.007427 8.908420 7.556043 5.157853 48 H 6.714292 8.125815 9.936713 8.085654 5.700144 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984983 4.539081 0.000000 45 H 4.538464 7.176859 6.087656 1.771928 0.000000 46 H 3.518054 6.435856 6.082572 4.762063 4.411481 47 H 4.911875 6.909237 6.005732 4.906640 4.853124 48 H 3.563950 5.171993 4.573547 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4718518927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4293954706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000005 0.000002 -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 5.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3667 3479. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000001953 0.000001221 2 9 0.000000416 0.000001838 0.000001265 3 9 -0.000001614 -0.000000575 -0.000000698 4 8 -0.000000607 -0.000000418 -0.000000247 5 7 0.000001447 -0.000000445 0.000000175 6 7 0.000001632 -0.000001109 -0.000000516 7 7 0.000002224 -0.000001398 -0.000000447 8 7 -0.000000328 0.000000542 0.000000048 9 7 -0.000000093 -0.000003101 -0.000002002 10 6 0.000002155 -0.000001754 -0.000000581 11 6 0.000001773 -0.000000598 0.000000059 12 6 0.000001128 0.000000332 0.000000514 13 6 -0.000000143 0.000000415 0.000000240 14 6 -0.000000554 0.000001287 0.000000676 15 6 -0.000001687 0.000001373 0.000000483 16 6 -0.000000165 0.000001147 0.000000622 17 6 0.000000206 0.000001192 0.000000799 18 6 -0.000000028 0.000000423 0.000000359 19 6 -0.000000028 -0.000002481 -0.000001489 20 6 -0.000000033 -0.000000289 -0.000000270 21 6 0.000000456 -0.000000456 -0.000000090 22 6 0.000000491 -0.000001083 -0.000000592 23 6 -0.000000056 -0.000001770 -0.000001146 24 6 -0.000000608 -0.000001713 -0.000001160 25 6 -0.000000569 -0.000000906 -0.000000752 26 6 -0.000000380 0.000000518 0.000000242 27 6 -0.000000958 -0.000000086 -0.000000178 28 6 -0.000001018 0.000000023 -0.000000242 29 6 -0.000000831 0.000000733 0.000000264 30 6 -0.000000358 0.000001354 0.000000833 31 6 -0.000000052 0.000001228 0.000000812 32 1 0.000002319 -0.000002410 -0.000001026 33 1 0.000001741 -0.000000016 0.000000366 34 1 -0.000000427 -0.000000312 -0.000000383 35 1 -0.000000241 0.000001842 0.000001056 36 1 0.000000399 0.000001464 0.000001019 37 1 0.000000929 0.000000139 0.000000302 38 1 0.000000897 -0.000001124 -0.000000502 39 1 -0.000001008 -0.000002205 -0.000001624 40 1 -0.000000999 -0.000000931 -0.000000819 41 1 -0.000001095 -0.000000631 -0.000000641 42 1 -0.000001007 0.000000773 0.000000256 43 1 -0.000000079 0.000001907 0.000001172 44 1 0.000001416 0.000000892 0.000000828 45 1 0.000001230 0.000000240 0.000000421 46 1 -0.000002030 0.000000772 0.000000056 47 1 -0.000002039 0.000001911 0.000000768 48 1 -0.000001926 0.000001515 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000376 RMS 0.000000072 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 1.59D-10 DEPred=-2.42D-11 R=-6.58D+00 Trust test=-6.58D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00013 0.00066 0.00238 0.00297 Eigenvalues --- 0.00398 0.00493 0.00907 0.01013 0.01238 Eigenvalues --- 0.01492 0.01753 0.01835 0.01879 0.01978 Eigenvalues --- 0.02019 0.02113 0.02147 0.02164 0.02185 Eigenvalues --- 0.02197 0.02206 0.02213 0.02239 0.02251 Eigenvalues --- 0.02256 0.02279 0.02357 0.02376 0.02425 Eigenvalues --- 0.02557 0.02808 0.03235 0.03518 0.03998 Eigenvalues --- 0.04199 0.04506 0.04784 0.05046 0.05531 Eigenvalues --- 0.05613 0.05745 0.06109 0.06142 0.07099 Eigenvalues --- 0.08187 0.08769 0.08913 0.09856 0.12238 Eigenvalues --- 0.13178 0.13754 0.14143 0.14552 0.15076 Eigenvalues --- 0.15357 0.15828 0.15860 0.15935 0.15981 Eigenvalues --- 0.16009 0.16026 0.16072 0.16211 0.16857 Eigenvalues --- 0.18257 0.19077 0.19329 0.20407 0.21408 Eigenvalues --- 0.21974 0.22058 0.22417 0.23008 0.23239 Eigenvalues --- 0.23664 0.24078 0.24173 0.24727 0.24837 Eigenvalues --- 0.24866 0.25197 0.25325 0.26187 0.26701 Eigenvalues --- 0.28346 0.28971 0.29618 0.30427 0.31276 Eigenvalues --- 0.32394 0.33114 0.33912 0.34215 0.34374 Eigenvalues --- 0.34421 0.34629 0.34675 0.34868 0.35289 Eigenvalues --- 0.35488 0.35497 0.35514 0.35570 0.35581 Eigenvalues --- 0.35710 0.35896 0.36057 0.36522 0.37015 Eigenvalues --- 0.37634 0.39329 0.40718 0.42024 0.42840 Eigenvalues --- 0.42939 0.43583 0.44907 0.45147 0.45958 Eigenvalues --- 0.46049 0.46622 0.47028 0.47511 0.48152 Eigenvalues --- 0.48323 0.48940 0.49205 0.50710 0.51467 Eigenvalues --- 0.52760 0.53409 0.54314 0.57484 0.60476 Eigenvalues --- 0.63914 0.69959 1.27208 Eigenvalue 1 is 2.71D-11 Eigenvector: D76 D81 D63 D70 D65 1 -0.29142 0.25421 0.23669 0.22102 0.21422 D78 D67 D29 D77 D13 1 -0.20769 0.20554 -0.19302 -0.17186 -0.16475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-3.11904779D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.02768 0.32621 -0.08310 -0.06963 -0.20117 Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86035 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 -0.00001 -0.00001 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00002 0.00002 3.14188 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 -0.00001 3.12759 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 -0.00001 -0.00001 1.26510 D6 -0.84827 0.00000 0.00000 -0.00002 -0.00002 -0.84829 D7 -2.94934 0.00000 0.00000 -0.00001 -0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00002 0.00002 3.08673 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14007 0.00000 0.00000 -0.00001 -0.00001 -3.14007 D12 -3.08136 0.00000 0.00000 -0.00001 -0.00001 -3.08137 D13 0.06781 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3.07523 D32 -1.09163 0.00000 0.00000 -0.00001 -0.00001 -1.09165 D33 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D34 -1.08394 0.00000 0.00000 0.00001 0.00001 -1.08393 D35 1.03238 0.00000 0.00000 0.00000 0.00000 1.03238 D36 -1.11089 0.00000 0.00000 0.00000 -0.00001 -1.11090 D37 1.01121 0.00000 0.00000 0.00000 0.00000 1.01120 D38 3.12752 0.00000 0.00000 -0.00001 -0.00001 3.12751 D39 -1.04249 0.00000 0.00000 0.00000 -0.00001 -1.04249 D40 1.08931 0.00000 0.00000 -0.00001 -0.00001 1.08930 D41 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D42 3.12819 0.00000 0.00000 -0.00001 -0.00001 3.12818 D43 -1.02320 0.00000 0.00000 -0.00001 -0.00002 -1.02322 D44 1.03993 0.00000 0.00000 -0.00001 -0.00001 1.03992 D45 1.02362 0.00000 0.00000 -0.00001 -0.00001 1.02360 D46 -3.12778 0.00000 0.00000 -0.00001 -0.00001 -3.12779 D47 -1.06464 0.00000 0.00000 -0.00001 -0.00001 -1.06465 D48 -0.02872 0.00000 0.00000 0.00000 0.00000 -0.02871 D49 -3.13846 0.00000 0.00000 -0.00002 -0.00002 -3.13849 D50 2.04351 0.00000 0.00000 0.00001 0.00001 2.04352 D51 -1.06624 0.00000 0.00000 -0.00002 -0.00001 -1.06625 D52 -2.13100 0.00000 0.00000 0.00001 0.00001 -2.13099 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00712 0.00000 0.00000 0.00001 0.00001 1.00713 D55 3.10357 0.00000 0.00000 0.00001 0.00001 3.10358 D56 -1.08915 0.00000 0.00000 0.00001 0.00001 -1.08914 D57 -1.13147 0.00000 0.00000 0.00001 0.00001 -1.13146 D58 0.96498 0.00000 0.00000 0.00001 0.00002 0.96499 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05546 D60 3.08509 0.00000 0.00000 0.00001 0.00001 3.08510 D61 -1.10165 0.00000 0.00000 0.00001 0.00001 -1.10164 D62 0.98882 0.00000 0.00000 0.00001 0.00001 0.98883 D63 2.36967 0.00000 0.00001 0.00002 0.00003 2.36969 D64 -0.78754 0.00000 0.00000 0.00001 0.00001 -0.78753 D65 -1.76455 0.00000 0.00001 0.00002 0.00002 -1.76453 D66 1.36142 0.00000 0.00000 0.00001 0.00001 1.36143 D67 0.30964 0.00000 0.00001 0.00002 0.00002 0.30966 D68 -2.84757 0.00000 0.00000 0.00001 0.00001 -2.84756 D69 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0.00000 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D94 0.00322 0.00000 0.00000 0.00001 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00002 -0.00002 -3.10970 D102 0.02725 0.00000 0.00000 -0.00001 -0.00001 0.02724 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00002 0.00001 3.13872 D105 -0.02210 0.00000 0.00000 0.00002 0.00002 -0.02208 D106 3.10876 0.00000 0.00000 0.00001 0.00001 3.10878 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00001 -0.00195 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 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 0.000032 0.000004 NO Predicted change in Energy=-1.481748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927869 6.677465 2 9 0 -2.006634 10.812430 2.835589 3 9 0 2.412483 9.468816 0.000263 4 8 0 1.073000 8.393417 4.471704 5 7 0 1.117142 11.170096 5.084216 6 7 0 2.152189 10.906997 5.913886 7 7 0 2.698823 12.551909 4.461758 8 7 0 -0.511429 7.358200 6.486313 9 7 0 3.789815 4.281444 11.978311 10 6 0 3.071481 11.760171 5.502119 11 6 0 1.463186 12.146087 4.227224 12 6 0 -0.104851 10.396261 5.145453 13 6 0 -0.064416 9.169074 4.193667 14 6 0 -1.365205 8.319614 4.372340 15 6 0 -1.373901 7.104434 3.433685 16 6 0 -1.499445 7.859449 5.800528 17 6 0 -2.209270 7.235713 8.040678 18 6 0 -0.890977 7.007068 7.765411 19 6 0 2.997812 4.743847 11.268235 20 6 0 0.109635 6.428811 8.681411 21 6 0 -0.108411 6.398239 10.064251 22 6 0 0.832808 5.843305 10.916333 23 6 0 2.017448 5.315828 10.389504 24 6 0 2.251188 5.348590 9.010402 25 6 0 1.300503 5.902359 8.167280 26 6 0 0.062713 9.652301 2.751563 27 6 0 1.188248 9.325180 1.997436 28 6 0 1.313637 9.799251 0.701829 29 6 0 0.353441 10.599852 0.105899 30 6 0 -0.775114 10.932338 0.846852 31 6 0 -0.898903 10.457670 2.141339 32 1 0 4.042795 11.817626 5.972723 33 1 0 0.793167 12.525579 3.469274 34 1 0 0.904155 7.946084 5.320612 35 1 0 -2.219735 8.957284 4.136020 36 1 0 -2.757798 7.022115 8.945897 37 1 0 -1.011553 6.825362 10.485927 38 1 0 0.658221 5.825117 11.985885 39 1 0 3.169843 4.940029 8.605228 40 1 0 1.475278 5.924012 7.098118 41 1 0 1.961448 8.705063 2.430508 42 1 0 0.486002 10.953259 -0.909370 43 1 0 -1.558354 11.555630 0.432409 44 1 0 -0.946317 11.045150 4.900976 45 1 0 -0.210026 10.061632 6.177800 46 1 0 -0.494853 6.482340 3.614829 47 1 0 -2.270618 6.503241 3.600060 48 1 0 -1.365119 7.426863 2.390118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904428 0.000000 3 F 8.727980 5.419684 0.000000 4 O 4.649042 4.244131 4.790041 0.000000 5 N 5.472007 3.865517 5.515328 2.843777 0.000000 6 N 5.994174 5.175003 6.091556 3.092348 1.352367 7 N 7.660726 5.273664 5.430690 4.465026 2.190565 8 N 2.553178 5.243580 7.421106 2.764188 4.375919 9 N 9.348823 12.642862 13.125529 8.979896 10.105704 10 C 7.269429 5.813420 5.996249 4.048544 2.083812 11 C 6.607093 3.969249 5.092755 3.780813 1.344150 12 C 4.096438 3.020836 5.802595 2.419226 1.447700 13 C 4.035568 2.883957 4.879500 1.404515 2.488624 14 C 2.848935 2.997861 5.891236 2.441344 3.846305 15 C 3.717699 3.808846 5.631642 2.954029 5.045707 16 C 1.733229 4.215235 7.178881 2.944209 4.280189 17 C 1.717991 6.318775 9.539163 4.985092 5.940122 18 C 2.539595 6.326817 8.790368 4.077704 5.343421 19 C 8.191562 11.531769 12.232544 7.950917 9.114586 20 C 3.986056 7.607125 9.481935 4.744405 6.036114 21 C 4.704287 8.679970 10.819760 6.054175 7.005237 22 C 6.078601 9.902175 11.610353 6.934984 7.903742 23 C 6.760584 10.171898 11.195522 6.736757 7.951673 24 C 6.292507 9.279597 9.908829 5.590964 7.112731 25 C 4.975488 7.966987 8.980884 4.462556 6.106386 26 C 5.265273 2.373849 3.622809 2.358889 2.976036 27 C 6.429392 3.622387 2.346931 2.646406 3.596802 28 C 7.599769 4.074760 1.344934 4.030662 4.595992 29 C 7.843656 3.614742 2.351607 4.944328 5.068734 30 C 6.923975 2.342242 3.608238 4.795956 4.646764 31 C 5.600101 1.354587 4.065381 3.685125 3.637652 32 H 8.070177 6.888223 6.621564 4.774720 3.125410 33 H 6.765033 3.342951 4.898982 4.261213 2.133150 34 H 4.126543 4.781629 5.735843 0.974300 3.239676 35 H 2.848932 2.275544 6.230859 3.357489 4.114652 36 H 2.453862 7.229564 10.618028 6.047634 6.865383 37 H 4.432336 8.684156 11.342885 6.555534 7.251658 38 H 6.777279 10.756517 12.649471 7.951799 8.741421 39 H 7.114967 9.724698 9.753407 5.780023 7.444787 40 H 4.914970 7.361352 7.988964 3.627373 5.630760 41 H 6.571618 4.511182 2.587053 2.247876 3.719060 42 H 8.877825 4.500866 2.596600 5.987764 6.030624 43 H 7.363374 2.555108 4.506561 5.765373 5.380169 44 H 4.130597 2.333293 6.146817 3.360595 2.075343 45 H 3.542168 3.868058 6.737281 2.709217 2.045970 46 H 4.208265 4.652137 5.516950 2.616221 5.170366 47 H 3.467228 4.384429 6.609433 3.938567 5.954760 48 H 4.613242 3.474486 4.914393 3.348381 5.237517 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473979 6.432663 0.000000 9 N 9.130006 11.228954 7.624249 0.000000 10 C 1.320059 1.359439 5.760489 9.919093 0.000000 11 C 2.203383 1.321551 5.650349 11.284731 2.088277 12 C 2.438353 3.602061 3.345598 9.962296 3.475132 13 C 3.300434 4.376179 2.955555 9.967181 4.273135 14 C 4.630656 5.868274 2.474294 10.036525 5.726955 15 C 5.748408 6.878880 3.182263 10.375156 6.761341 16 C 4.757608 6.437153 1.302969 8.885009 6.016481 17 C 6.084726 8.072173 2.305150 7.760262 7.402792 18 C 5.281898 7.385530 1.379652 6.862024 6.589048 19 C 8.207834 10.362594 6.482005 1.159868 9.081977 20 C 5.646714 7.874116 2.463319 5.387435 6.877778 21 C 6.531825 8.782719 3.726337 4.831212 7.724964 22 C 7.239214 9.494679 4.871032 3.508717 8.326745 23 C 7.163134 9.378877 5.079509 2.595292 8.156414 24 C 6.363498 8.531023 4.247542 3.509224 7.354543 25 C 5.554237 7.739684 2.868487 4.831976 6.674833 26 C 3.992550 4.275695 4.420509 11.307974 4.589265 27 C 4.332424 4.332031 5.187285 11.481519 4.664606 28 C 5.394053 4.861371 6.538337 12.795963 5.475217 29 C 6.087901 5.318350 7.208745 13.881106 6.152501 30 C 5.851886 5.268661 6.681879 13.747084 6.095335 31 C 4.872696 4.765901 5.351229 12.525808 5.362397 32 H 2.099309 2.151383 6.394624 9.639767 1.080842 33 H 3.231543 2.148776 6.124238 12.220857 3.147860 34 H 3.267502 5.017179 1.925706 8.129056 4.390616 35 H 5.106457 6.100791 3.316513 10.930677 6.141610 36 H 6.956534 8.969996 3.347936 7.718682 8.263732 37 H 6.897287 9.102244 4.065827 5.634879 8.115531 38 H 8.057705 10.296906 5.827840 3.491399 9.115257 39 H 6.624474 8.679339 4.887650 3.492246 7.493551 40 H 5.166309 7.237159 2.525511 5.645475 6.257462 41 H 4.125386 4.412246 4.937480 10.680443 4.472208 42 H 7.023897 6.025053 8.283444 14.883568 6.960100 43 H 6.650973 5.945736 7.440714 14.656894 6.868709 44 H 3.262791 3.968662 4.036833 10.875078 4.124964 45 H 2.522767 4.196151 2.737620 9.113464 3.756310 46 H 5.645359 6.910609 3.002137 9.651432 6.643500 47 H 6.656431 7.875547 3.486569 10.576404 7.732474 48 H 6.074515 6.861007 4.184772 11.331392 6.938698 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346237 1.553551 0.000000 14 C 4.760541 2.549247 1.563828 0.000000 15 C 5.839267 3.921322 2.560285 1.535517 0.000000 16 C 5.443137 2.968069 2.521195 1.506483 2.487520 17 C 7.220882 4.774931 4.810174 3.917140 4.683958 18 C 6.668610 4.355319 4.256151 3.668868 4.359649 19 C 10.330734 8.891836 8.888722 8.909286 9.277091 20 C 7.372865 5.318803 5.261101 4.931367 5.495087 21 C 8.341376 6.338672 6.491780 6.137512 6.787089 22 C 9.212308 7.410241 7.553806 7.333976 7.902533 23 C 9.215929 7.603620 7.587494 7.528037 7.942531 24 C 8.348995 6.779951 6.569555 6.589150 6.879247 25 C 7.384757 5.594784 5.322032 5.229788 5.568154 26 C 3.218364 2.512422 1.526216 2.538094 3.003461 27 C 3.606253 3.567819 2.533174 3.629250 3.682273 28 C 4.237738 4.702587 3.806454 4.778930 4.684862 29 C 4.539571 5.064444 4.351044 5.133786 5.125995 30 C 4.232031 4.383447 3.849073 4.427596 4.658658 31 C 3.575071 3.107892 2.562987 3.125074 3.624910 32 H 3.131938 4.461795 5.200871 6.636548 7.615871 33 H 1.080475 2.854822 3.539255 4.812924 5.838344 34 H 4.375848 2.655587 1.924536 2.487718 3.075453 35 H 4.872442 2.749972 2.166467 1.092105 2.154475 36 H 8.144794 5.732919 5.869192 4.953810 5.683874 37 H 8.579383 6.487996 6.781046 6.303475 7.067057 38 H 10.039893 8.262514 8.510165 8.263342 8.882922 39 H 8.602725 7.243213 6.914269 7.064389 7.216310 40 H 6.852474 5.129397 4.619190 4.608374 4.789498 41 H 3.913707 3.807974 2.725465 3.871163 3.833136 42 H 5.363052 6.109030 5.433900 6.185428 6.093835 43 H 4.886611 5.066517 4.698358 5.102173 5.371669 44 H 2.733442 1.090363 2.190365 2.807752 4.226703 45 H 3.308978 1.090311 2.180514 2.762019 4.198784 46 H 6.023867 4.220627 2.781882 2.169541 1.092035 47 H 6.795317 4.715336 3.510891 2.171497 1.092344 48 H 5.800461 4.242344 2.824875 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537508 1.474674 4.227567 0.000000 21 C 4.716931 3.034768 2.503547 3.719571 1.400258 22 C 5.972914 4.411624 3.775459 2.453545 2.420882 23 C 6.316427 5.202700 4.266744 1.435424 2.792144 24 C 5.538498 4.939360 3.764805 2.453766 2.421025 25 C 4.155890 3.756643 2.486859 3.720071 1.399875 26 C 3.866632 6.243120 5.748517 10.258724 6.749533 27 C 4.882169 7.240841 6.554872 10.498134 7.363958 28 C 6.137833 8.534712 7.908906 11.833954 8.745469 29 C 6.585727 8.991421 8.551304 12.879566 9.539206 30 C 5.874199 8.214193 7.955352 12.693998 9.079915 31 C 4.527811 6.848377 6.598250 11.451305 7.747348 32 H 6.812727 8.022386 7.120204 8.897909 7.200422 33 H 5.697682 7.608879 7.193545 11.235639 8.050104 34 H 2.452574 4.194854 3.175105 7.071911 3.772048 35 H 2.120058 4.267350 4.329136 9.790012 5.699099 36 H 3.489688 1.079781 2.208799 6.611415 2.940091 37 H 4.822897 2.753571 2.729243 4.584727 2.161155 38 H 6.859495 5.077100 4.648594 2.675416 3.403665 39 H 6.179936 5.875690 4.633380 2.675758 3.403990 40 H 3.778708 4.023042 2.686532 4.593557 2.150958 41 H 4.904067 7.143380 6.283367 9.740158 6.905384 42 H 7.650908 10.059225 9.629139 13.898203 10.611097 43 H 6.517816 8.773319 8.654924 13.585807 9.854568 44 H 3.356164 5.095546 4.951177 9.787980 6.059481 45 H 2.579641 3.931044 3.509211 8.030042 4.423532 46 H 2.771807 4.805719 4.202330 8.590441 5.102796 47 H 2.697419 4.501041 4.416718 9.468513 5.611709 48 H 3.440360 5.716464 5.412468 10.249620 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414422 2.789179 2.407553 1.386116 0.000000 26 C 8.005848 9.042398 8.998008 7.904709 6.702550 27 C 8.678813 9.581049 9.337520 8.131716 7.056576 28 C 10.062010 10.964342 10.698013 9.472052 8.421335 29 C 10.818301 11.820323 11.680855 10.510347 9.378125 30 C 10.293832 11.396408 11.419536 10.343128 9.121268 31 C 8.937359 10.064378 10.147704 9.121941 7.867669 32 H 7.958823 8.392604 8.116857 7.367889 6.879435 33 H 9.047146 10.005650 10.068216 9.183632 8.136073 34 H 5.091485 5.978199 5.818190 4.709142 3.526672 35 H 6.793403 8.061485 8.385702 7.534682 6.162443 36 H 2.942650 4.262003 5.272419 5.281552 4.281344 37 H 1.084394 2.133390 3.385682 3.873436 3.402009 38 H 2.146828 1.083860 2.157615 3.408536 3.873014 39 H 3.873251 3.408643 2.157053 1.083981 2.147629 40 H 3.395718 3.872731 3.390732 2.142423 1.083569 41 H 8.238918 9.026223 8.650761 7.392217 6.418921 42 H 11.896297 12.887170 12.719691 11.529531 10.419241 43 H 11.021497 12.176246 12.282721 11.252641 9.998038 44 H 6.996805 8.149172 8.469533 7.717656 6.493477 45 H 5.341842 6.429267 6.724786 6.024448 4.851729 46 H 6.461536 7.448691 7.319059 6.159410 4.927929 47 H 6.817032 7.974624 8.117513 7.145051 5.828676 48 H 7.844087 8.946222 8.938032 7.824645 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394883 2.378959 2.720485 2.394076 1.384315 32 H 5.559277 5.492143 6.269328 7.036614 7.090172 33 H 3.050311 3.544707 3.919504 3.900523 3.446015 34 H 3.196751 3.609171 4.993502 5.876990 5.634908 35 H 2.758503 4.040203 4.998729 5.055803 4.099560 36 H 7.296775 8.316038 9.604880 10.031230 9.209528 37 H 8.304578 9.118261 10.487092 11.129015 10.480216 38 H 10.013724 10.597192 11.981370 12.807227 12.337593 39 H 8.131738 8.174300 9.461567 10.592654 10.567064 40 H 5.898137 6.137368 7.480382 8.486055 8.320211 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404896 2.147714 1.083162 2.162214 43 H 3.410131 3.868856 3.377245 2.162194 1.083384 44 H 2.752843 3.993145 4.928741 4.988029 4.059305 45 H 3.461363 4.469113 5.690048 6.121696 5.431064 46 H 3.332381 3.678387 4.770545 5.475957 5.248116 47 H 4.010107 4.742942 5.666595 5.989747 5.425273 48 H 2.668693 3.205853 3.956548 4.270710 3.875323 31 32 33 34 35 31 C 0.000000 32 H 6.399169 0.000000 33 H 2.983749 4.162755 0.000000 34 H 4.434734 5.026445 4.940804 0.000000 35 H 2.823917 7.125610 4.717505 3.490627 0.000000 36 H 7.846052 8.836558 8.537614 5.235103 5.212418 37 H 9.101566 8.416540 9.218617 5.621960 6.806329 38 H 10.990918 9.139126 10.837299 6.998917 8.928241 39 H 9.422363 7.415759 9.463994 4.995839 8.072157 40 H 7.124637 6.526358 7.564024 2.752177 5.623868 41 H 3.367025 5.154352 4.127984 3.169640 4.522685 42 H 3.386797 7.794941 4.662517 6.930414 6.063076 43 H 2.135611 7.882677 3.961440 6.556471 4.572260 44 H 2.821875 5.161065 2.695782 3.633807 2.562409 45 H 4.113929 4.605655 3.796517 2.540022 3.070404 46 H 4.258836 7.390209 6.180689 2.647539 3.061406 47 H 4.432491 8.586699 6.758138 3.888609 2.512403 48 H 3.076531 7.833224 5.640894 3.742592 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726894 2.457338 0.000000 39 H 6.291905 4.957376 4.303541 0.000000 40 H 4.747531 4.298140 4.956574 2.472075 0.000000 41 H 8.219117 8.789868 10.064676 7.332317 5.455015 42 H 11.095153 12.212084 13.878584 11.571064 9.507464 43 H 9.719614 11.124192 13.085671 11.528964 9.238491 44 H 5.985621 7.000182 8.945346 8.242376 6.075986 45 H 4.836545 5.447554 7.241254 6.598995 4.561483 46 H 5.816576 6.899031 8.475617 6.380658 4.040600 47 H 5.393009 7.007437 8.908424 7.556055 5.157873 48 H 6.714284 8.125820 9.936712 8.085655 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518455 0.000000 44 H 4.475970 5.984990 4.539083 0.000000 45 H 4.538477 7.176868 6.087654 1.771923 0.000000 46 H 3.518029 6.435804 6.082524 4.762061 4.411493 47 H 4.911848 6.909166 6.005661 4.906638 4.853136 48 H 3.563913 5.171919 4.573476 4.424004 4.756341 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2318991 0.0729712 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4696568452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4272005408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000029 -0.000004 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3653 3549. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001190 0.000002594 0.000000412 2 9 -0.000000074 0.000002226 0.000001188 3 9 -0.000001967 -0.000000207 -0.000000285 4 8 0.000000310 0.000000534 0.000000531 5 7 0.000001482 0.000000099 0.000000505 6 7 -0.000000001 -0.000000486 -0.000001247 7 7 0.000002174 -0.000000672 0.000001205 8 7 -0.000000184 -0.000000726 0.000002332 9 7 0.000000298 -0.000002169 -0.000001910 10 6 0.000003406 -0.000002610 -0.000001603 11 6 0.000001127 -0.000003050 -0.000000729 12 6 0.000000494 0.000000418 0.000001446 13 6 0.000000060 0.000001177 -0.000001649 14 6 -0.000000502 0.000001599 0.000001605 15 6 -0.000002288 0.000002117 0.000000019 16 6 -0.000003985 0.000001600 -0.000000539 17 6 0.000002160 0.000000099 0.000001491 18 6 -0.000000633 0.000000452 0.000001542 19 6 -0.000000698 -0.000004405 -0.000001301 20 6 0.000000444 -0.000000562 -0.000001285 21 6 0.000000159 0.000000393 -0.000000695 22 6 0.000000447 -0.000001201 -0.000000627 23 6 0.000001003 -0.000000907 -0.000000995 24 6 -0.000000306 -0.000001577 -0.000000410 25 6 -0.000003136 -0.000000857 -0.000001173 26 6 0.000000061 -0.000000766 0.000000515 27 6 -0.000000340 -0.000000180 -0.000000168 28 6 -0.000001166 0.000000437 -0.000000607 29 6 -0.000000394 0.000000112 -0.000000473 30 6 -0.000000451 0.000001140 0.000001715 31 6 0.000000016 0.000003587 -0.000000766 32 1 0.000002618 -0.000002139 -0.000001045 33 1 0.000001534 0.000000421 0.000000286 34 1 0.000000389 -0.000000808 -0.000000649 35 1 -0.000000322 0.000001648 0.000001613 36 1 0.000000689 0.000001655 0.000000695 37 1 0.000000975 0.000000031 -0.000000130 38 1 0.000001165 -0.000001144 -0.000000273 39 1 -0.000000837 -0.000002156 -0.000001706 40 1 -0.000000949 -0.000000795 -0.000000765 41 1 -0.000000941 -0.000000600 -0.000000517 42 1 -0.000001298 0.000000875 0.000000828 43 1 0.000000138 0.000001927 0.000000982 44 1 0.000002440 0.000000709 0.000000419 45 1 0.000001324 -0.000000406 0.000000522 46 1 -0.000001373 0.000000069 -0.000000001 47 1 -0.000002156 0.000001702 0.000000809 48 1 -0.000002101 0.000000799 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004405 RMS 0.000001359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002359 RMS 0.000000616 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 1.70D-10 DEPred=-1.48D-11 R=-1.14D+01 Trust test=-1.14D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00025 0.00162 0.00283 0.00342 Eigenvalues --- 0.00401 0.00616 0.00653 0.00825 0.01098 Eigenvalues --- 0.01456 0.01685 0.01757 0.01875 0.01881 Eigenvalues --- 0.02042 0.02113 0.02136 0.02150 0.02173 Eigenvalues --- 0.02180 0.02208 0.02212 0.02239 0.02246 Eigenvalues --- 0.02258 0.02277 0.02304 0.02369 0.02378 Eigenvalues --- 0.02521 0.02961 0.03064 0.03226 0.04243 Eigenvalues --- 0.04376 0.04661 0.04937 0.05014 0.05331 Eigenvalues --- 0.05476 0.05594 0.05749 0.06078 0.06753 Eigenvalues --- 0.08018 0.08291 0.08500 0.08873 0.11313 Eigenvalues --- 0.12108 0.13891 0.14018 0.14795 0.15082 Eigenvalues --- 0.15412 0.15577 0.15681 0.15876 0.15949 Eigenvalues --- 0.16010 0.16015 0.16053 0.16159 0.16726 Eigenvalues --- 0.17481 0.18418 0.18940 0.20564 0.20771 Eigenvalues --- 0.21703 0.22018 0.22199 0.22569 0.22783 Eigenvalues --- 0.23323 0.23840 0.24538 0.24615 0.24750 Eigenvalues --- 0.24990 0.25076 0.25273 0.25769 0.26447 Eigenvalues --- 0.27435 0.28943 0.29562 0.30546 0.30912 Eigenvalues --- 0.32504 0.32932 0.33973 0.34372 0.34506 Eigenvalues --- 0.34547 0.34749 0.34836 0.34924 0.35298 Eigenvalues --- 0.35326 0.35483 0.35501 0.35552 0.35561 Eigenvalues --- 0.35581 0.35842 0.36008 0.36419 0.36591 Eigenvalues --- 0.37604 0.38330 0.39173 0.41707 0.42309 Eigenvalues --- 0.42747 0.43422 0.44103 0.45390 0.45661 Eigenvalues --- 0.46098 0.46225 0.46857 0.47505 0.47744 Eigenvalues --- 0.48199 0.48465 0.48942 0.49853 0.50983 Eigenvalues --- 0.51584 0.52797 0.53523 0.56023 0.59830 Eigenvalues --- 0.63508 0.68047 1.27184 Eigenvalue 1 is 4.45D-09 Eigenvector: D76 D81 D78 D75 D70 1 0.39036 -0.27369 0.22806 0.20938 -0.19978 D29 D77 D74 D72 D7 1 0.19789 0.18770 0.17392 -0.16810 0.16289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-1.95152703D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02728 0.44252 0.33510 0.06349 0.13162 Iteration 1 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 -0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 0.00001 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 -0.00001 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91351 0.00000 -0.00001 0.00000 -0.00001 1.91350 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0.00000 0.00000 0.00000 -0.00001 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 -0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.922526D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927884 6.677473 2 9 0 -2.006623 10.812456 2.835602 3 9 0 2.412513 9.468862 0.000293 4 8 0 1.072988 8.393386 4.471697 5 7 0 1.117142 11.170059 5.084225 6 7 0 2.152195 10.906964 5.913886 7 7 0 2.698821 12.551862 4.461740 8 7 0 -0.511464 7.358157 6.486298 9 7 0 3.789878 4.281587 11.978313 10 6 0 3.071488 11.760132 5.502104 11 6 0 1.463182 12.146039 4.227219 12 6 0 -0.104851 10.396224 5.145469 13 6 0 -0.064427 9.169048 4.193666 14 6 0 -1.365223 8.319595 4.372335 15 6 0 -1.373924 7.104415 3.433682 16 6 0 -1.499476 7.859429 5.800520 17 6 0 -2.209290 7.235706 8.040681 18 6 0 -0.891006 7.007037 7.765400 19 6 0 2.997851 4.743939 11.268229 20 6 0 0.109613 6.428787 8.681396 21 6 0 -0.108415 6.398245 10.064238 22 6 0 0.832824 5.843346 10.916323 23 6 0 2.017467 5.315876 10.389494 24 6 0 2.251184 5.348604 9.010388 25 6 0 1.300477 5.902336 8.167261 26 6 0 0.062709 9.652294 2.751567 27 6 0 1.188249 9.325181 1.997445 28 6 0 1.313658 9.799284 0.701851 29 6 0 0.353477 10.599907 0.105928 30 6 0 -0.775083 10.932388 0.846879 31 6 0 -0.898891 10.457693 2.141353 32 1 0 4.042805 11.817594 5.972701 33 1 0 0.793157 12.525530 3.469274 34 1 0 0.904139 7.946026 5.320591 35 1 0 -2.219746 8.957271 4.136011 36 1 0 -2.757816 7.022124 8.945904 37 1 0 -1.011559 6.825366 10.485912 38 1 0 0.658255 5.825185 11.985878 39 1 0 3.169841 4.940052 8.605211 40 1 0 1.475238 5.923968 7.098097 41 1 0 1.961441 8.705050 2.430511 42 1 0 0.486051 10.953341 -0.909329 43 1 0 -1.558309 11.555701 0.432439 44 1 0 -0.946313 11.045117 4.900999 45 1 0 -0.210017 10.061582 6.177813 46 1 0 -0.494878 6.482314 3.614822 47 1 0 -2.270643 6.503224 3.600059 48 1 0 -1.365144 7.426841 2.390115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727995 5.419685 0.000000 4 O 4.649047 4.244138 4.790035 0.000000 5 N 5.471986 3.865500 5.515290 2.843774 0.000000 6 N 5.994168 5.174991 6.091510 3.092357 1.352365 7 N 7.660705 5.273619 5.430596 4.465014 2.190565 8 N 2.553173 5.243593 7.421117 2.764200 4.375930 9 N 9.348825 12.642817 13.125468 8.979847 10.105592 10 C 7.269422 5.813392 5.996173 4.048545 2.083813 11 C 6.607064 3.969204 5.092682 3.780797 1.344150 12 C 4.096413 3.020839 5.802583 2.419221 1.447701 13 C 4.035564 2.883965 4.879497 1.404516 2.488623 14 C 2.848938 2.997883 5.891253 2.441350 3.846305 15 C 3.717712 3.808881 5.631685 2.954032 5.045707 16 C 1.733224 4.215247 7.178898 2.944224 4.280191 17 C 1.717993 6.318786 9.539176 4.985099 5.940110 18 C 2.539593 6.326826 8.790376 4.077709 5.343417 19 C 8.191564 11.531732 12.232494 7.950874 9.114493 20 C 3.986054 7.607122 9.481928 4.744397 6.036092 21 C 4.704282 8.679956 10.819740 6.054157 7.005193 22 C 6.078599 9.902149 11.610319 6.934954 7.903675 23 C 6.760586 10.171871 11.195483 6.736722 7.951598 24 C 6.292508 9.279578 9.908803 5.590935 7.112675 25 C 4.975486 7.966981 8.980875 4.462542 6.106360 26 C 5.265274 2.373851 3.622808 2.358890 2.976026 27 C 6.429399 3.622389 2.346930 2.646404 3.596782 28 C 7.599783 4.074761 1.344933 4.030659 4.595959 29 C 7.843672 3.614743 2.351606 4.944327 5.068697 30 C 6.923989 2.342241 3.608238 4.795957 4.646730 31 C 5.600109 1.354587 4.065381 3.685129 3.637630 32 H 8.070179 6.888198 6.621485 4.774728 3.125412 33 H 6.764995 3.342892 4.898915 4.261193 2.133151 34 H 4.126551 4.781645 5.735834 0.974300 3.239695 35 H 2.848938 2.275565 6.230868 3.357492 4.114652 36 H 2.453864 7.229571 10.618041 6.047640 6.865364 37 H 4.432324 8.684140 11.342863 6.555517 7.251617 38 H 6.777278 10.756487 12.649429 7.951765 8.741343 39 H 7.114968 9.724675 9.753373 5.779987 7.444723 40 H 4.914969 7.361354 7.988966 3.627369 5.630753 41 H 6.571622 4.511184 2.587052 2.247871 3.719046 42 H 8.877843 4.500864 2.596603 5.987763 6.030583 43 H 7.363394 2.555110 4.506559 5.765376 5.380136 44 H 4.130562 2.333293 6.146806 3.360589 2.075338 45 H 3.542146 3.868071 6.737265 2.709208 2.045973 46 H 4.208283 4.652170 5.516993 2.616225 5.170368 47 H 3.467246 4.384470 6.609483 3.938570 5.954761 48 H 4.613252 3.474528 4.914447 3.348385 5.237523 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474010 6.432677 0.000000 9 N 9.129890 11.228833 7.624240 0.000000 10 C 1.320060 1.359439 5.760517 9.918971 0.000000 11 C 2.203381 1.321551 5.650352 11.284616 2.088278 12 C 2.438356 3.602060 3.345595 9.962200 3.475135 13 C 3.300443 4.376166 2.955559 9.967129 4.273136 14 C 4.630668 5.868264 2.474289 10.036506 5.726960 15 C 5.748419 6.878869 3.182246 10.375159 6.761343 16 C 4.757628 6.437154 1.302971 8.885006 6.016498 17 C 6.084730 8.072166 2.305149 7.760269 7.402797 18 C 5.281913 7.385533 1.379652 6.862024 6.589064 19 C 8.207740 10.362498 6.481997 1.159868 9.081882 20 C 5.646709 7.874105 2.463315 5.387437 6.877778 21 C 6.531794 8.782685 3.726330 4.831212 7.724939 22 C 7.239154 9.494617 4.871025 3.508714 8.326688 23 C 7.163063 9.378805 5.079502 2.595292 8.156345 24 C 6.363450 8.530972 4.247535 3.509228 7.354498 25 C 5.554227 7.739667 2.868481 4.831982 6.674827 26 C 3.992545 4.275661 4.420515 11.307922 4.589247 27 C 4.332406 4.331979 5.187293 11.481465 4.664569 28 C 5.394016 4.861289 6.538349 12.795907 5.475155 29 C 6.087860 5.318258 7.208758 13.881049 6.152432 30 C 5.851851 5.268579 6.681892 13.747030 6.095276 31 C 4.872677 4.765844 5.351241 12.525758 5.362360 32 H 2.099312 2.151382 6.394664 9.639644 1.080843 33 H 3.231542 2.148776 6.124231 12.220747 3.147860 34 H 3.267537 5.017193 1.925720 8.129013 4.390643 35 H 5.106468 6.100777 3.316511 10.930659 6.141612 36 H 6.956531 8.969984 3.347936 7.718701 8.263732 37 H 6.897261 9.102215 4.065818 5.634879 8.115511 38 H 8.057632 10.296831 5.827832 3.491390 9.115186 39 H 6.624416 8.679278 4.887641 3.492253 7.493493 40 H 5.166321 7.237161 2.525506 5.645483 6.257476 41 H 4.125374 4.412208 4.937487 10.680389 4.472182 42 H 7.023849 6.024949 8.283458 14.883510 6.960020 43 H 6.650936 5.945650 7.440730 14.656842 6.868647 44 H 3.262787 3.968656 4.036823 10.874981 4.124961 45 H 2.522772 4.196157 2.737616 9.113358 3.756319 46 H 5.645372 6.910600 3.002124 9.651440 6.643505 47 H 6.656442 7.875537 3.486545 10.576423 7.732478 48 H 6.074529 6.860997 4.184759 11.331390 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346220 1.553552 0.000000 14 C 4.760525 2.549247 1.563830 0.000000 15 C 5.839250 3.921322 2.560287 1.535516 0.000000 16 C 5.443128 2.968063 2.521200 1.506482 2.487516 17 C 7.220865 4.774911 4.810174 3.917144 4.683963 18 C 6.668602 4.355302 4.256149 3.668866 4.359642 19 C 10.330639 8.891753 8.888677 8.909269 9.277090 20 C 7.372842 5.318771 5.261087 4.931358 5.495076 21 C 8.341333 6.338622 6.491757 6.137500 6.787081 22 C 9.212241 7.410174 7.553772 7.333961 7.902528 23 C 9.215854 7.603549 7.587456 7.528021 7.942526 24 C 8.348938 6.779894 6.569525 6.589136 6.879239 25 C 7.384730 5.594748 5.322014 5.229776 5.568141 26 C 3.218329 2.512424 1.526217 2.538102 3.003478 27 C 3.606206 3.567814 2.533172 3.629260 3.682298 28 C 4.237669 4.702579 3.806453 4.778948 4.684904 29 C 4.539494 5.064437 4.351046 5.133808 5.126044 30 C 4.231959 4.383442 3.849076 4.427618 4.658706 31 C 3.575016 3.107892 2.562992 3.125094 3.624948 32 H 3.131939 4.461800 5.200877 6.636560 7.615880 33 H 1.080475 2.854819 3.539232 4.812900 5.838321 34 H 4.375854 2.655598 1.924542 2.487719 3.075436 35 H 4.872424 2.749976 2.166466 1.092104 2.154474 36 H 8.144772 5.732894 5.869190 4.953814 5.683882 37 H 8.579343 6.487948 6.781023 6.303461 7.067045 38 H 10.039815 8.262440 8.510127 8.263327 8.882919 39 H 8.602659 7.243151 6.914234 7.064372 7.216300 40 H 6.852463 5.129377 4.619181 4.608364 4.789480 41 H 3.913671 3.807969 2.725462 3.871168 3.833151 42 H 5.362969 6.109020 5.433901 6.185451 6.093889 43 H 4.886538 5.066515 4.698364 5.102200 5.371723 44 H 2.733436 1.090361 2.190361 2.807747 4.226702 45 H 3.308983 1.090311 2.180517 2.762022 4.198782 46 H 6.023853 4.220627 2.781885 2.169546 1.092037 47 H 6.795302 4.715336 3.510894 2.171497 1.092344 48 H 5.800449 4.242352 2.824880 2.173985 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734861 6.613644 5.702160 0.000000 20 C 3.596574 2.537508 1.474672 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719571 1.400258 22 C 5.972910 4.411626 3.775458 2.453543 2.420883 23 C 6.316425 5.202705 4.266744 1.435424 2.792145 24 C 5.538496 4.939364 3.764804 2.453768 2.421024 25 C 4.155889 3.756643 2.486856 3.720075 1.399872 26 C 3.866640 6.243124 5.748519 10.258681 6.749523 27 C 4.882180 7.240848 6.554876 10.498089 7.363950 28 C 6.137849 8.534724 7.908914 11.833908 8.745462 29 C 6.585745 8.991436 8.551313 12.879520 9.539201 30 C 5.874214 8.214207 7.955360 12.693954 9.079910 31 C 4.527824 6.848388 6.598257 11.451265 7.747343 32 H 6.812753 8.022401 7.120232 8.897816 7.200435 33 H 5.697664 7.608855 7.193529 11.235547 8.050075 34 H 2.452590 4.194864 3.175112 7.071873 3.772041 35 H 2.120057 4.267358 4.329138 9.789996 5.699094 36 H 3.489690 1.079781 2.208800 6.611432 2.940096 37 H 4.822888 2.753561 2.729235 4.584727 2.161152 38 H 6.859490 5.077103 4.648593 2.675410 3.403667 39 H 6.179934 5.875694 4.633378 2.675763 3.403988 40 H 3.778708 4.023042 2.686529 4.593563 2.150955 41 H 4.904078 7.143386 6.283370 9.740113 6.905374 42 H 7.650927 10.059241 9.629149 13.898156 10.611093 43 H 6.517836 8.773338 8.654938 13.585766 9.854567 44 H 3.356149 5.095520 4.951155 9.787895 6.059446 45 H 2.579638 3.931023 3.509191 8.029949 4.423493 46 H 2.771811 4.805729 4.202326 8.590444 5.102788 47 H 2.697410 4.501046 4.416707 9.468524 5.611697 48 H 3.440355 5.716468 5.412461 10.249615 6.538443 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789275 2.426747 1.399152 0.000000 25 C 2.414420 2.789179 2.407556 1.386118 0.000000 26 C 8.005828 9.042367 8.997973 7.904683 6.702537 27 C 8.678793 9.581017 9.337484 8.131689 7.056565 28 C 10.061991 10.964310 10.697977 9.472027 8.421326 29 C 10.818283 11.820291 11.680820 10.510322 9.378117 30 C 10.293815 11.396378 11.419503 10.343105 9.121260 31 C 8.937343 10.064350 10.147672 9.121919 7.867661 32 H 7.958809 8.392557 8.116796 7.367854 6.879443 33 H 9.047099 10.005582 10.068141 9.183574 8.136040 34 H 5.091472 5.978174 5.818158 4.709112 3.526654 35 H 6.793395 8.061473 8.385689 7.534670 6.162434 36 H 2.942656 4.262015 5.272434 5.281563 4.281350 37 H 1.084394 2.133393 3.385683 3.873433 3.402005 38 H 2.146830 1.083860 2.157613 3.408532 3.873013 39 H 3.873248 3.408640 2.157052 1.083981 2.147630 40 H 3.395716 3.872731 3.390734 2.142427 1.083569 41 H 8.238898 9.026191 8.650724 7.392189 6.418908 42 H 11.896279 12.887138 12.719655 11.529508 10.419234 43 H 11.021483 12.176220 12.282691 11.252621 9.998033 44 H 6.996752 8.149102 8.469461 7.717598 6.493438 45 H 5.341785 6.429192 6.724705 6.024380 4.851683 46 H 6.461531 7.448690 7.319059 6.159406 4.927918 47 H 6.817028 7.974627 8.117519 7.145049 5.828663 48 H 7.844077 8.946214 8.938025 7.824635 6.542559 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380714 1.390395 0.000000 31 C 1.394885 2.378960 2.720486 2.394077 1.384314 32 H 5.559262 5.492110 6.269264 7.036542 7.090112 33 H 3.050269 3.544659 3.919435 3.900441 3.445930 34 H 3.196754 3.609167 4.993499 5.876991 5.634913 35 H 2.758503 4.040205 4.998739 5.055818 4.099577 36 H 7.296777 8.316044 9.604891 10.031243 9.209539 37 H 8.304557 9.118240 10.487072 11.128996 10.480196 38 H 10.013688 10.597154 11.981331 12.807188 12.337556 39 H 8.131706 8.174267 9.461536 10.592624 10.567036 40 H 5.898133 6.137366 7.480384 8.486058 8.320213 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752843 3.993140 4.928734 4.988023 4.059301 45 H 3.461366 4.469106 5.690039 6.121691 5.431064 46 H 3.332399 3.678413 4.770587 5.476004 5.248161 47 H 4.010125 4.742968 5.666643 5.989805 5.425329 48 H 2.668717 3.205886 3.956603 4.270775 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983681 4.162755 0.000000 34 H 4.434743 5.026481 4.940804 0.000000 35 H 2.823931 7.125618 4.717477 3.490632 0.000000 36 H 7.846060 8.836567 8.537585 5.235113 5.212426 37 H 9.101548 8.416531 9.218572 5.621950 6.806320 38 H 10.990884 9.139061 10.837221 6.998892 8.928229 39 H 9.422336 7.415710 9.463929 4.995800 8.072141 40 H 7.124638 6.526388 7.564007 2.752163 5.623859 41 H 3.367027 5.154330 4.127951 3.169631 4.522683 42 H 3.386796 7.794856 4.662431 6.930414 6.063092 43 H 2.135611 7.882611 3.961354 6.556480 4.572283 44 H 2.821873 5.161063 2.695777 3.633813 2.562409 45 H 4.113935 4.605665 3.796522 2.540030 3.070418 46 H 4.258871 7.390221 6.180669 2.647517 3.061409 47 H 4.432533 8.586710 6.758116 3.888592 2.512406 48 H 3.076580 7.833234 5.640876 3.742578 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726908 2.457344 0.000000 39 H 6.291917 4.957374 4.303537 0.000000 40 H 4.747534 4.298135 4.956573 2.472077 0.000000 41 H 8.219122 8.789847 10.064638 7.332282 5.455013 42 H 11.095168 12.212065 13.878545 11.571035 9.507468 43 H 9.719630 11.124177 13.085638 11.528938 9.238496 44 H 5.985588 7.000129 8.945269 8.242314 6.075962 45 H 4.836518 5.447502 7.241173 6.598923 4.561453 46 H 5.816589 6.899023 8.475618 6.380652 4.040583 47 H 5.393019 7.007428 8.908431 7.556052 5.157852 48 H 6.714291 8.125806 9.936706 8.085644 5.700131 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475965 5.984982 4.539082 0.000000 45 H 4.538466 7.176860 6.087659 1.771927 0.000000 46 H 3.518046 6.435856 6.082574 4.762061 4.411488 47 H 4.911864 6.909231 6.005727 4.906637 4.853133 48 H 3.563933 5.171987 4.573543 4.424013 4.756347 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2318990 0.0729719 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726499817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301935288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000039 -0.000001 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 6.88D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001452 0.000002009 0.000001390 2 9 0.000000114 0.000001735 0.000001370 3 9 -0.000001526 -0.000000573 -0.000000785 4 8 0.000000131 -0.000000732 -0.000000044 5 7 0.000001253 -0.000000192 -0.000000136 6 7 0.000001287 -0.000001232 -0.000000009 7 7 0.000002252 -0.000000650 0.000000432 8 7 -0.000000525 0.000000466 0.000001129 9 7 -0.000000452 -0.000002822 -0.000002326 10 6 0.000002136 -0.000002458 -0.000001368 11 6 0.000001616 -0.000001523 -0.000000187 12 6 0.000001736 0.000000354 -0.000000275 13 6 -0.000000190 0.000000855 0.000000799 14 6 -0.000000277 0.000001683 0.000000380 15 6 -0.000001879 0.000001000 0.000000114 16 6 0.000000796 0.000000577 0.000001537 17 6 0.000000860 0.000001298 0.000000195 18 6 -0.000000142 0.000000418 -0.000000030 19 6 0.000000596 -0.000003217 -0.000001138 20 6 -0.000000236 -0.000000098 0.000000238 21 6 0.000000933 -0.000000409 0.000000178 22 6 -0.000000640 -0.000000538 -0.000000781 23 6 -0.000000104 -0.000001569 -0.000001183 24 6 -0.000000713 -0.000001243 -0.000002260 25 6 0.000000068 -0.000001620 -0.000000583 26 6 -0.000000600 0.000000486 0.000000656 27 6 -0.000000408 -0.000000207 -0.000000307 28 6 -0.000001520 0.000000230 -0.000000152 29 6 -0.000000992 0.000000540 0.000000344 30 6 0.000000040 0.000001232 0.000000616 31 6 0.000000612 0.000001680 0.000000727 32 1 0.000002256 -0.000002512 -0.000001049 33 1 0.000001516 0.000000238 0.000000083 34 1 -0.000000471 0.000000119 -0.000000788 35 1 -0.000000720 0.000001984 0.000001188 36 1 0.000000614 0.000001648 0.000000838 37 1 0.000000968 0.000000201 0.000000486 38 1 0.000000710 -0.000001197 -0.000000259 39 1 -0.000000810 -0.000002431 -0.000001779 40 1 -0.000000752 -0.000000993 -0.000000540 41 1 -0.000001113 -0.000000489 -0.000000610 42 1 -0.000001058 0.000000779 0.000000354 43 1 -0.000000146 0.000001863 0.000001215 44 1 0.000001091 0.000001318 0.000000969 45 1 0.000001288 -0.000000132 0.000000329 46 1 -0.000002205 0.000000992 0.000000145 47 1 -0.000001977 0.000001914 0.000000769 48 1 -0.000001963 0.000001218 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001132 RMS 0.000000291 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -2.10D-10 DEPred=-2.92D-10 R= 7.19D-01 Trust test= 7.19D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00173 0.00261 0.00335 0.00388 Eigenvalues --- 0.00513 0.00726 0.00782 0.00933 0.01187 Eigenvalues --- 0.01679 0.01806 0.01837 0.01862 0.01977 Eigenvalues --- 0.02037 0.02077 0.02148 0.02175 0.02180 Eigenvalues --- 0.02196 0.02211 0.02221 0.02242 0.02253 Eigenvalues --- 0.02267 0.02294 0.02359 0.02379 0.02418 Eigenvalues --- 0.02568 0.03133 0.03414 0.03828 0.04354 Eigenvalues --- 0.04856 0.04985 0.05106 0.05214 0.05519 Eigenvalues --- 0.05603 0.06019 0.06310 0.06603 0.06918 Eigenvalues --- 0.07568 0.08438 0.08532 0.08972 0.11825 Eigenvalues --- 0.13146 0.13292 0.13802 0.14884 0.15056 Eigenvalues --- 0.15380 0.15635 0.15846 0.15901 0.15976 Eigenvalues --- 0.16008 0.16013 0.16047 0.16191 0.17375 Eigenvalues --- 0.17962 0.18909 0.19983 0.20647 0.20858 Eigenvalues --- 0.21724 0.22085 0.22213 0.22640 0.23361 Eigenvalues --- 0.23521 0.23712 0.24460 0.24576 0.24802 Eigenvalues --- 0.24882 0.25221 0.25348 0.25998 0.26493 Eigenvalues --- 0.27848 0.29086 0.29853 0.30667 0.31187 Eigenvalues --- 0.31808 0.32931 0.33717 0.34264 0.34529 Eigenvalues --- 0.34617 0.34904 0.34920 0.35049 0.35268 Eigenvalues --- 0.35409 0.35499 0.35508 0.35563 0.35570 Eigenvalues --- 0.35602 0.35926 0.36044 0.36445 0.36669 Eigenvalues --- 0.37466 0.38903 0.39925 0.41254 0.42129 Eigenvalues --- 0.42684 0.43046 0.44251 0.45271 0.45651 Eigenvalues --- 0.45921 0.46265 0.47015 0.47533 0.47653 Eigenvalues --- 0.48227 0.49356 0.49569 0.49778 0.51289 Eigenvalues --- 0.52252 0.52936 0.53614 0.56213 0.60255 Eigenvalues --- 0.62650 0.67661 1.27265 Eigenvalue 1 is 7.88D-08 Eigenvector: D81 D76 D5 D85 D7 1 -0.20866 0.19362 -0.18697 0.16304 -0.16128 D78 D97 D6 D47 D19 1 0.16044 0.16026 -0.15676 -0.14573 0.13588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-5.14468906D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04556 0.02803 0.64646 0.38816 -0.10821 Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00001 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.492976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927860 6.677468 2 9 0 -2.006633 10.812451 2.835592 3 9 0 2.412509 9.468874 0.000285 4 8 0 1.072988 8.393396 4.471689 5 7 0 1.117138 11.170053 5.084223 6 7 0 2.152189 10.906934 5.913878 7 7 0 2.698834 12.551842 4.461752 8 7 0 -0.511453 7.358172 6.486306 9 7 0 3.789858 4.281548 11.978318 10 6 0 3.071493 11.760092 5.502103 11 6 0 1.463187 12.146041 4.227230 12 6 0 -0.104859 10.396227 5.145461 13 6 0 -0.064431 9.169052 4.193658 14 6 0 -1.365223 8.319593 4.372332 15 6 0 -1.373922 7.104413 3.433678 16 6 0 -1.499470 7.859425 5.800521 17 6 0 -2.209283 7.235702 8.040680 18 6 0 -0.890995 7.007052 7.765406 19 6 0 2.997840 4.743917 11.268236 20 6 0 0.109624 6.428809 8.681406 21 6 0 -0.108414 6.398252 10.064245 22 6 0 0.832816 5.843339 10.916331 23 6 0 2.017465 5.315878 10.389504 24 6 0 2.251196 5.348629 9.010399 25 6 0 1.300494 5.902368 8.167274 26 6 0 0.062704 9.652298 2.751559 27 6 0 1.188248 9.325190 1.997437 28 6 0 1.313653 9.799292 0.701842 29 6 0 0.353467 10.599908 0.105919 30 6 0 -0.775091 10.932389 0.846869 31 6 0 -0.898897 10.457696 2.141344 32 1 0 4.042813 11.817532 5.972697 33 1 0 0.793164 12.525554 3.469294 34 1 0 0.904146 7.946047 5.320589 35 1 0 -2.219753 8.957264 4.136012 36 1 0 -2.757807 7.022114 8.945902 37 1 0 -1.011562 6.825366 10.485918 38 1 0 0.658236 5.825158 11.985884 39 1 0 3.169858 4.940083 8.605225 40 1 0 1.475264 5.924015 7.098112 41 1 0 1.961442 8.705065 2.430506 42 1 0 0.486039 10.953341 -0.909339 43 1 0 -1.558320 11.555698 0.432431 44 1 0 -0.946318 11.045125 4.900991 45 1 0 -0.210029 10.061581 6.177802 46 1 0 -0.494870 6.482318 3.614815 47 1 0 -2.270636 6.503217 3.600062 48 1 0 -1.365151 7.426837 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904448 0.000000 3 F 8.728003 5.419684 0.000000 4 O 4.649053 4.244138 4.790034 0.000000 5 N 5.471995 3.865509 5.515290 2.843761 0.000000 6 N 5.994162 5.174995 6.091500 3.092322 1.352365 7 N 7.660714 5.273642 5.430596 4.464991 2.190564 8 N 2.553176 5.243598 7.421124 2.764204 4.375910 9 N 9.348825 12.642841 13.125499 8.979874 10.105617 10 C 7.269419 5.813404 5.996161 4.048508 2.083813 11 C 6.607080 3.969228 5.092691 3.780788 1.344150 12 C 4.096427 3.020841 5.802582 2.419220 1.447699 13 C 4.035573 2.883964 4.879498 1.404517 2.488617 14 C 2.848941 2.997886 5.891257 2.441351 3.846300 15 C 3.717708 3.808881 5.631690 2.954034 5.045702 16 C 1.733227 4.215255 7.178903 2.944225 4.280184 17 C 1.717993 6.318793 9.539181 4.985103 5.940104 18 C 2.539594 6.326830 8.790382 4.077714 5.343400 19 C 8.191563 11.531753 12.232521 7.950899 9.114510 20 C 3.986054 7.607128 9.481937 4.744405 6.036075 21 C 4.704282 8.679966 10.819754 6.054172 7.005190 22 C 6.078598 9.902165 11.610340 6.934975 7.903683 23 C 6.760585 10.171886 11.195504 6.736741 7.951601 24 C 6.292506 9.279585 9.908815 5.590945 7.112660 25 C 4.975484 7.966984 8.980883 4.462547 6.106336 26 C 5.265284 2.373852 3.622808 2.358889 2.976026 27 C 6.429408 3.622390 2.346930 2.646403 3.596779 28 C 7.599791 4.074761 1.344933 4.030659 4.595962 29 C 7.843681 3.614742 2.351606 4.944326 5.068705 30 C 6.924000 2.342242 3.608237 4.795957 4.646738 31 C 5.600122 1.354588 4.065380 3.685129 3.637635 32 H 8.070169 6.888208 6.621464 4.774682 3.125411 33 H 6.765022 3.342927 4.898939 4.261201 2.133152 34 H 4.126558 4.781643 5.735835 0.974299 3.239668 35 H 2.848936 2.275573 6.230878 3.357494 4.114654 36 H 2.453863 7.229579 10.618045 6.047643 6.865360 37 H 4.432327 8.684152 11.342879 6.555533 7.251619 38 H 6.777278 10.756508 12.649456 7.951792 8.741363 39 H 7.114966 9.724681 9.753385 5.779995 7.444706 40 H 4.914967 7.361351 7.988968 3.627363 5.630713 41 H 6.571630 4.511185 2.587052 2.247870 3.719037 42 H 8.877851 4.500863 2.596602 5.987762 6.030591 43 H 7.363405 2.555109 4.506558 5.765375 5.380145 44 H 4.130587 2.333298 6.146805 3.360590 2.075338 45 H 3.542153 3.868069 6.737264 2.709206 2.045972 46 H 4.208281 4.652168 5.516992 2.616225 5.170357 47 H 3.467234 4.384473 6.609491 3.938570 5.954755 48 H 4.613247 3.474526 4.914458 3.348392 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473966 6.432648 0.000000 9 N 9.129903 11.228840 7.624243 0.000000 10 C 1.320060 1.359438 5.760474 9.918973 0.000000 11 C 2.203382 1.321551 5.650338 11.284636 2.088278 12 C 2.438350 3.602058 3.345589 9.962232 3.475131 13 C 3.300423 4.376159 2.955562 9.967154 4.273118 14 C 4.630646 5.868261 2.474295 10.036517 5.726942 15 C 5.748393 6.878864 3.182260 10.375165 6.761320 16 C 4.757602 6.437145 1.302971 8.885008 6.016474 17 C 6.084708 8.072154 2.305147 7.760264 7.402775 18 C 5.281875 7.385506 1.379651 6.862024 6.589024 19 C 8.207743 10.362496 6.482000 1.159868 9.081873 20 C 5.646670 7.874072 2.463314 5.387438 6.877733 21 C 6.531775 8.782667 3.726331 4.831214 7.724913 22 C 7.239148 9.494610 4.871027 3.508718 8.326674 23 C 7.163050 9.378789 5.079503 2.595293 8.156320 24 C 6.363411 8.530935 4.247534 3.509228 7.354447 25 C 5.554175 7.739622 2.868479 4.831982 6.674766 26 C 3.992533 4.275663 4.420521 11.307949 4.589238 27 C 4.332390 4.331974 5.187300 11.481493 4.664552 28 C 5.394009 4.861294 6.538356 12.795936 5.475148 29 C 6.087862 5.318278 7.208764 13.881078 6.152439 30 C 5.851854 5.268602 6.681899 13.747057 6.095286 31 C 4.872675 4.765859 5.351248 12.525785 5.362363 32 H 2.099311 2.151382 6.394609 9.639633 1.080843 33 H 3.231544 2.148777 6.124233 12.220773 3.147861 34 H 3.267484 5.017155 1.925724 8.129037 4.390590 35 H 5.106456 6.100786 3.316513 10.930668 6.141606 36 H 6.956512 8.969973 3.347933 7.718689 8.263711 37 H 6.897250 9.102205 4.065819 5.634882 8.115496 38 H 8.057642 10.296838 5.827836 3.491395 9.115189 39 H 6.624372 8.679234 4.887640 3.492252 7.493435 40 H 5.166248 7.237100 2.525501 5.645481 6.257395 41 H 4.125348 4.412188 4.937494 10.680418 4.472149 42 H 7.023852 6.024972 8.283465 14.883539 6.960029 43 H 6.650942 5.945678 7.440736 14.656868 6.868662 44 H 3.262787 3.968659 4.036825 10.875012 4.124963 45 H 2.522767 4.196154 2.737599 9.113389 3.756315 46 H 5.645338 6.910584 3.002142 9.651449 6.643471 47 H 6.656414 7.875532 3.486556 10.576416 7.732454 48 H 6.074512 6.861002 4.184774 11.331402 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760532 2.549246 1.563831 0.000000 15 C 5.839258 3.921322 2.560288 1.535517 0.000000 16 C 5.443129 2.968065 2.521204 1.506485 2.487519 17 C 7.220863 4.774915 4.810178 3.917146 4.683965 18 C 6.668589 4.355300 4.256153 3.668870 4.359652 19 C 10.330652 8.891779 8.888699 8.909280 9.277098 20 C 7.372825 5.318770 5.261093 4.931364 5.495088 21 C 8.341328 6.338632 6.491769 6.137507 6.787090 22 C 9.212247 7.410193 7.553790 7.333970 7.902537 23 C 9.215854 7.603565 7.587473 7.528030 7.942536 24 C 8.348921 6.779896 6.569533 6.589141 6.879250 25 C 7.384705 5.594742 5.322017 5.229780 5.568154 26 C 3.218340 2.512424 1.526217 2.538106 3.003481 27 C 3.606212 3.567814 2.533174 3.629265 3.682303 28 C 4.237682 4.702579 3.806454 4.778952 4.684908 29 C 4.539517 5.064438 4.351046 5.133812 5.126046 30 C 4.231983 4.383442 3.849076 4.427623 4.658710 31 C 3.575035 3.107892 2.562992 3.125100 3.624953 32 H 3.131939 4.461794 5.200853 6.636535 7.615847 33 H 1.080476 2.854823 3.539248 4.812923 5.838348 34 H 4.375832 2.655587 1.924540 2.487722 3.075447 35 H 4.872439 2.749978 2.166469 1.092105 2.154475 36 H 8.144771 5.732899 5.869195 4.953815 5.683883 37 H 8.579344 6.487962 6.781036 6.303469 7.067054 38 H 10.039832 8.262468 8.510151 8.263339 8.882927 39 H 8.602639 7.243152 6.914241 7.064377 7.216312 40 H 6.852424 5.129358 4.619175 4.608366 4.789496 41 H 3.913668 3.807967 2.725464 3.871173 3.833158 42 H 5.362993 6.109021 5.433901 6.185455 6.093891 43 H 4.886564 5.066515 4.698363 5.102204 5.371725 44 H 2.733438 1.090361 2.190364 2.807755 4.226709 45 H 3.308982 1.090311 2.180512 2.762013 4.198774 46 H 6.023853 4.220625 2.781884 2.169545 1.092037 47 H 6.795310 4.715334 3.510894 2.171496 1.092344 48 H 5.800465 4.242354 2.824884 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537505 1.474672 4.227570 0.000000 21 C 4.716928 3.034763 2.503544 3.719574 1.400257 22 C 5.972912 4.411622 3.775457 2.453547 2.420883 23 C 6.316425 5.202701 4.266743 1.435425 2.792145 24 C 5.538494 4.939359 3.764802 2.453769 2.421024 25 C 4.155886 3.756639 2.486855 3.720075 1.399872 26 C 3.866645 6.243129 5.748524 10.258704 6.749530 27 C 4.882186 7.240853 6.554882 10.498114 7.363958 28 C 6.137855 8.534729 7.908920 11.833933 8.745471 29 C 6.585751 8.991441 8.551319 12.879545 9.539209 30 C 5.874223 8.214214 7.955366 12.693978 9.079918 31 C 4.527833 6.848396 6.598264 11.451288 7.747351 32 H 6.812720 8.022370 7.120182 8.897793 7.200376 33 H 5.697679 7.608863 7.193528 11.235567 8.050070 34 H 2.452592 4.194868 3.175118 7.071895 3.772050 35 H 2.120058 4.267355 4.329137 9.790004 5.699094 36 H 3.489689 1.079781 2.208797 6.611420 2.940090 37 H 4.822891 2.753561 2.729236 4.584730 2.161152 38 H 6.859494 5.077099 4.648594 2.675415 3.403667 39 H 6.179931 5.875690 4.633377 2.675762 3.403989 40 H 3.778703 4.023038 2.686528 4.593561 2.150955 41 H 4.904082 7.143391 6.283376 9.740138 6.905383 42 H 7.650933 10.059246 9.629155 13.898180 10.611100 43 H 6.517844 8.773345 8.654943 13.585788 9.854573 44 H 3.356161 5.095531 4.951159 9.787922 6.059448 45 H 2.579629 3.931020 3.509181 8.029974 4.423487 46 H 2.771815 4.805734 4.202341 8.590455 5.102805 47 H 2.697409 4.501043 4.416713 9.468520 5.611704 48 H 3.440359 5.716470 5.412472 10.249627 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414420 2.789179 2.407556 1.386118 0.000000 26 C 8.005840 9.042385 8.997990 7.904691 6.702541 27 C 8.678807 9.581038 9.337503 8.131699 7.056571 28 C 10.062005 10.964330 10.697997 9.472038 8.421333 29 C 10.818296 11.820310 11.680838 10.510332 9.378123 30 C 10.293827 11.396396 11.419520 10.343114 9.121265 31 C 8.937355 10.064368 10.147689 9.121928 7.867666 32 H 7.958772 8.392531 8.116756 7.367783 6.879364 33 H 9.047102 10.005595 10.068150 9.183570 8.136031 34 H 5.091485 5.978193 5.818175 4.709121 3.526660 35 H 6.793397 8.061478 8.385694 7.534672 6.162434 36 H 2.942648 4.262003 5.272423 5.281555 4.281343 37 H 1.084393 2.133392 3.385684 3.873434 3.402004 38 H 2.146831 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395716 3.872731 3.390733 2.142425 1.083568 41 H 8.238912 9.026212 8.650744 7.392200 6.418915 42 H 11.896292 12.887158 12.719674 11.529518 10.419240 43 H 11.021494 12.176236 12.282707 11.252629 9.998037 44 H 6.996764 8.149123 8.469478 7.717603 6.493436 45 H 5.341792 6.429210 6.724720 6.024380 4.851673 46 H 6.461546 7.448703 7.319072 6.159421 4.927936 47 H 6.817029 7.974625 8.117518 7.145053 5.828671 48 H 7.844088 8.946226 8.938038 7.824649 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394075 1.384314 32 H 5.559248 5.492085 6.269252 7.036545 7.090119 33 H 3.050298 3.544684 3.919465 3.900480 3.445970 34 H 3.196753 3.609167 4.993499 5.876990 5.634913 35 H 2.758512 4.040215 4.998749 5.055828 4.099588 36 H 7.296783 8.316049 9.604896 10.031249 9.209546 37 H 8.304571 9.118256 10.487087 11.129010 10.480210 38 H 10.013711 10.597179 11.981357 12.807213 12.337580 39 H 8.131714 8.174277 9.461547 10.592634 10.567045 40 H 5.898130 6.137366 7.480385 8.486058 8.320213 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404896 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993140 4.928734 4.988024 4.059302 45 H 3.461363 4.469105 5.690039 6.121691 5.431063 46 H 3.332397 3.678413 4.770585 5.476000 5.248159 47 H 4.010130 4.742975 5.666649 5.989811 5.425337 48 H 2.668725 3.205898 3.956612 4.270780 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399134 0.000000 33 H 2.983716 4.162757 0.000000 34 H 4.434743 5.026417 4.940799 0.000000 35 H 2.823943 7.125607 4.717507 3.490634 0.000000 36 H 7.846068 8.836539 8.537593 5.235117 5.212423 37 H 9.101562 8.416507 9.218579 5.621964 6.806322 38 H 10.990907 9.139055 10.837243 6.998914 8.928236 39 H 9.422344 7.415629 9.463923 4.995809 8.072144 40 H 7.124637 6.526286 7.563988 2.752159 5.623858 41 H 3.367027 5.154287 4.127965 3.169632 4.522693 42 H 3.386795 7.794863 4.662468 6.930414 6.063102 43 H 2.135610 7.882626 3.961393 6.556478 4.572294 44 H 2.821874 5.161065 2.695779 3.633808 2.562419 45 H 4.113933 4.605660 3.796522 2.540016 3.070409 46 H 4.258871 7.390175 6.180689 2.647530 3.061409 47 H 4.432542 8.586674 6.758145 3.888600 2.512405 48 H 3.076586 7.833211 5.640911 3.742592 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726896 2.457344 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747530 4.298135 4.956574 2.472076 0.000000 41 H 8.219126 8.789863 10.064664 7.332293 5.455012 42 H 11.095173 12.212078 13.878569 11.571045 9.507468 43 H 9.719637 11.124189 13.085660 11.528946 9.238495 44 H 5.985601 7.000145 8.945298 8.242317 6.075950 45 H 4.836518 5.447513 7.241200 6.598921 4.561429 46 H 5.816593 6.899037 8.475631 6.380667 4.040605 47 H 5.393014 7.007429 8.908427 7.556058 5.157867 48 H 6.714291 8.125816 9.936717 8.085660 5.700150 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984982 4.539082 0.000000 45 H 4.538464 7.176860 6.087657 1.771927 0.000000 46 H 3.518048 6.435852 6.082572 4.762065 4.411481 47 H 4.911872 6.909237 6.005735 4.906645 4.853122 48 H 3.563947 5.171992 4.573546 4.424020 4.756342 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722763265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298199049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 -0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3583. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 0.000002128 0.000000967 2 9 0.000000822 0.000001761 0.000001145 3 9 -0.000001458 -0.000000651 -0.000000923 4 8 -0.000000566 -0.000000529 -0.000000401 5 7 0.000001451 0.000000431 0.000000486 6 7 0.000001640 -0.000001035 -0.000000405 7 7 0.000001828 -0.000000561 0.000000087 8 7 -0.000000865 0.000000972 -0.000000846 9 7 -0.000000466 -0.000002697 -0.000002429 10 6 0.000002394 -0.000002218 -0.000001009 11 6 0.000002015 -0.000001518 -0.000000432 12 6 0.000000968 0.000000070 0.000000378 13 6 -0.000000473 0.000000187 0.000000198 14 6 -0.000000113 0.000001213 0.000001296 15 6 -0.000001717 0.000001067 0.000000440 16 6 0.000000047 0.000001372 0.000000795 17 6 -0.000000363 0.000001477 0.000000726 18 6 0.000000149 0.000000122 0.000000245 19 6 0.000000133 -0.000002717 -0.000001122 20 6 0.000000145 -0.000000499 -0.000000171 21 6 0.000000745 -0.000000831 0.000000548 22 6 0.000000912 -0.000000954 -0.000001074 23 6 -0.000000314 -0.000001620 -0.000001524 24 6 -0.000000972 -0.000001771 -0.000000790 25 6 0.000000193 -0.000001235 -0.000000598 26 6 -0.000000514 0.000000796 0.000000219 27 6 -0.000001091 -0.000000142 0.000000118 28 6 -0.000001212 -0.000000005 0.000000094 29 6 -0.000000453 0.000000936 0.000000122 30 6 -0.000000552 0.000001250 0.000000966 31 6 -0.000000161 0.000000970 0.000001465 32 1 0.000002280 -0.000002303 -0.000001007 33 1 0.000001960 -0.000000210 0.000000447 34 1 -0.000000270 -0.000000399 -0.000000308 35 1 -0.000000218 0.000002008 0.000001160 36 1 0.000000250 0.000001525 0.000001127 37 1 0.000000741 0.000000343 0.000000511 38 1 0.000000824 -0.000000978 -0.000000482 39 1 -0.000001043 -0.000002294 -0.000001706 40 1 -0.000000915 -0.000001070 -0.000000915 41 1 -0.000001170 -0.000000548 -0.000000745 42 1 -0.000001023 0.000000798 0.000000126 43 1 -0.000000179 0.000001941 0.000001053 44 1 0.000001184 0.000001091 0.000000690 45 1 0.000001210 0.000000216 0.000000447 46 1 -0.000002305 0.000000995 0.000000068 47 1 -0.000002034 0.000001766 0.000000669 48 1 -0.000001923 0.000001348 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002717 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000956 RMS 0.000000258 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -4.09D-12 DEPred=-8.49D-11 R= 4.82D-02 Trust test= 4.82D-02 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00056 0.00265 0.00439 0.00513 Eigenvalues --- 0.00622 0.00838 0.00939 0.01021 0.01419 Eigenvalues --- 0.01634 0.01862 0.01910 0.01989 0.02035 Eigenvalues --- 0.02114 0.02148 0.02166 0.02183 0.02186 Eigenvalues --- 0.02211 0.02227 0.02229 0.02246 0.02257 Eigenvalues --- 0.02266 0.02330 0.02364 0.02427 0.02558 Eigenvalues --- 0.02619 0.02949 0.03624 0.04009 0.04577 Eigenvalues --- 0.04933 0.05079 0.05214 0.05451 0.05624 Eigenvalues --- 0.05806 0.06151 0.06224 0.06712 0.06902 Eigenvalues --- 0.08234 0.08382 0.08846 0.09052 0.12106 Eigenvalues --- 0.13453 0.13776 0.14544 0.15076 0.15306 Eigenvalues --- 0.15503 0.15748 0.15801 0.15907 0.15973 Eigenvalues --- 0.16011 0.16027 0.16084 0.16283 0.17153 Eigenvalues --- 0.18180 0.18834 0.19881 0.20544 0.20923 Eigenvalues --- 0.21929 0.22107 0.22312 0.22832 0.23375 Eigenvalues --- 0.23638 0.24087 0.24526 0.24725 0.24788 Eigenvalues --- 0.24975 0.25359 0.26128 0.26384 0.27143 Eigenvalues --- 0.29151 0.29270 0.30257 0.30871 0.32001 Eigenvalues --- 0.32396 0.32769 0.33880 0.34326 0.34551 Eigenvalues --- 0.34609 0.34887 0.35013 0.35092 0.35267 Eigenvalues --- 0.35496 0.35518 0.35534 0.35579 0.35590 Eigenvalues --- 0.35652 0.35957 0.36271 0.36589 0.36822 Eigenvalues --- 0.38004 0.38763 0.40425 0.41018 0.42017 Eigenvalues --- 0.42779 0.43201 0.43911 0.45458 0.45642 Eigenvalues --- 0.45794 0.46282 0.46957 0.47462 0.47847 Eigenvalues --- 0.48234 0.49775 0.49834 0.50694 0.51473 Eigenvalues --- 0.52782 0.53428 0.53922 0.56177 0.59859 Eigenvalues --- 0.62942 0.66792 1.27825 Eigenvalue 1 is 1.20D-07 Eigenvector: D81 D106 D73 D78 D101 1 -0.21065 0.18928 -0.17997 0.16751 -0.16190 D34 D37 D76 D85 D70 1 -0.15800 -0.14930 0.14844 0.14692 -0.14564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-3.69565508D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03150 0.03284 0.02333 0.53266 0.37967 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 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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2.04351 D51 -1.06624 0.00000 0.00000 0.00000 0.00001 -1.06624 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13099 D53 1.04244 0.00000 0.00000 0.00001 0.00000 1.04245 D54 1.00712 0.00000 0.00000 0.00000 0.00000 1.00712 D55 3.10357 0.00000 0.00000 0.00000 0.00000 3.10357 D56 -1.08915 0.00000 0.00000 0.00000 0.00000 -1.08915 D57 -1.13147 0.00000 0.00000 0.00000 0.00000 -1.13147 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05545 D60 3.08509 0.00000 0.00000 0.00000 0.00000 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 0.00000 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36968 0.00000 -0.00001 0.00001 0.00000 2.36968 D64 -0.78753 0.00000 -0.00001 0.00000 -0.00001 -0.78754 D65 -1.76454 0.00000 -0.00001 0.00000 0.00000 -1.76455 D66 1.36143 0.00000 -0.00001 0.00000 -0.00001 1.36142 D67 0.30965 0.00000 -0.00001 0.00000 0.00000 0.30965 D68 -2.84756 0.00000 -0.00001 0.00000 -0.00001 -2.84757 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83196 0.00000 0.00000 -0.00001 -0.00001 2.83195 D74 -0.30740 0.00000 0.00000 -0.00001 -0.00001 -0.30741 D75 -0.32081 0.00000 0.00000 -0.00001 -0.00001 -0.32082 D76 2.82301 0.00000 0.00000 -0.00001 -0.00001 2.82300 D77 3.13262 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02748 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.172129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927870 6.677468 2 9 0 -2.006632 10.812451 2.835595 3 9 0 2.412505 9.468871 0.000282 4 8 0 1.072996 8.393407 4.471695 5 7 0 1.117132 11.170068 5.084220 6 7 0 2.152181 10.906965 5.913885 7 7 0 2.698828 12.551854 4.461739 8 7 0 -0.511449 7.358176 6.486307 9 7 0 3.789850 4.281525 11.978317 10 6 0 3.071485 11.760118 5.502101 11 6 0 1.463186 12.146042 4.227213 12 6 0 -0.104861 10.396236 5.145457 13 6 0 -0.064427 9.169057 4.193660 14 6 0 -1.365216 8.319595 4.372335 15 6 0 -1.373911 7.104409 3.433687 16 6 0 -1.499465 7.859433 5.800524 17 6 0 -2.209281 7.235707 8.040680 18 6 0 -0.890992 7.007053 7.765408 19 6 0 2.997831 4.743896 11.268238 20 6 0 0.109624 6.428805 8.681406 21 6 0 -0.108410 6.398254 10.064247 22 6 0 0.832818 5.843339 10.916332 23 6 0 2.017459 5.315861 10.389504 24 6 0 2.251186 5.348602 9.010399 25 6 0 1.300488 5.902349 8.167274 26 6 0 0.062705 9.652299 2.751560 27 6 0 1.188247 9.325191 1.997437 28 6 0 1.313650 9.799291 0.701842 29 6 0 0.353463 10.599906 0.105918 30 6 0 -0.775095 10.932386 0.846870 31 6 0 -0.898898 10.457694 2.141346 32 1 0 4.042802 11.817568 5.972699 33 1 0 0.793167 12.525541 3.469266 34 1 0 0.904157 7.946057 5.320595 35 1 0 -2.219747 8.957262 4.136011 36 1 0 -2.757808 7.022117 8.945900 37 1 0 -1.011552 6.825380 10.485921 38 1 0 0.658242 5.825167 11.985886 39 1 0 3.169842 4.940043 8.605224 40 1 0 1.475256 5.923988 7.098111 41 1 0 1.961443 8.705066 2.430505 42 1 0 0.486034 10.953337 -0.909340 43 1 0 -1.558325 11.555694 0.432432 44 1 0 -0.946323 11.045129 4.900983 45 1 0 -0.210033 10.061594 6.177800 46 1 0 -0.494858 6.482317 3.614832 47 1 0 -2.270624 6.503212 3.600070 48 1 0 -1.365134 7.426826 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649053 4.244137 4.790036 0.000000 5 N 5.471991 3.865502 5.515296 2.843762 0.000000 6 N 5.994160 5.174990 6.091517 3.092333 1.352366 7 N 7.660711 5.273634 5.430595 4.464987 2.190565 8 N 2.553176 5.243595 7.421123 2.764205 4.375917 9 N 9.348827 12.642846 13.125508 8.979879 10.105643 10 C 7.269417 5.813398 5.996172 4.048511 2.083813 11 C 6.607076 3.969219 5.092681 3.780779 1.344150 12 C 4.096422 3.020833 5.802583 2.419220 1.447700 13 C 4.035569 2.883963 4.879498 1.404517 2.488619 14 C 2.848939 2.997885 5.891253 2.441352 3.846301 15 C 3.717707 3.808888 5.631687 2.954036 5.045705 16 C 1.733227 4.215250 7.178900 2.944226 4.280184 17 C 1.717993 6.318787 9.539178 4.985104 5.940108 18 C 2.539596 6.326828 8.790382 4.077716 5.343410 19 C 8.191566 11.531759 12.232531 7.950906 9.114537 20 C 3.986056 7.607128 9.481940 4.744409 6.036092 21 C 4.704285 8.679965 10.819755 6.054171 7.005200 22 C 6.078601 9.902165 11.610342 6.934975 7.903696 23 C 6.760587 10.171890 11.195512 6.736747 7.951627 24 C 6.292508 9.279594 9.908827 5.590957 7.112695 25 C 4.975487 7.966991 8.980892 4.462558 6.106366 26 C 5.265278 2.373851 3.622808 2.358890 2.976028 27 C 6.429402 3.622389 2.346930 2.646404 3.596784 28 C 7.599785 4.074760 1.344933 4.030660 4.595965 29 C 7.843674 3.614742 2.351606 4.944328 5.068705 30 C 6.923992 2.342241 3.608237 4.795958 4.646735 31 C 5.600114 1.354588 4.065380 3.685129 3.637632 32 H 8.070168 6.888203 6.621482 4.774688 3.125411 33 H 6.765018 3.342916 4.898911 4.261185 2.133152 34 H 4.126562 4.781645 5.735836 0.974300 3.239673 35 H 2.848934 2.275571 6.230871 3.357495 4.114654 36 H 2.453863 7.229573 10.618042 6.047644 6.865365 37 H 4.432330 8.684147 11.342876 6.555529 7.251619 38 H 6.777280 10.756504 12.649456 7.951789 8.741370 39 H 7.114969 9.724694 9.753403 5.780012 7.444750 40 H 4.914970 7.361362 7.988981 3.627382 5.630752 41 H 6.571626 4.511184 2.587053 2.247871 3.719045 42 H 8.877844 4.500864 2.596602 5.987763 6.030591 43 H 7.363396 2.555109 4.506559 5.765375 5.380140 44 H 4.130581 2.333285 6.146803 3.360590 2.075340 45 H 3.542148 3.868060 6.737266 2.709208 2.045972 46 H 4.208277 4.652175 5.516995 2.616228 5.170360 47 H 3.467235 4.384479 6.609486 3.938573 5.954758 48 H 4.613248 3.474540 4.914450 3.348392 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473980 6.432655 0.000000 9 N 9.129936 11.228874 7.624246 0.000000 10 C 1.320060 1.359438 5.760484 9.919011 0.000000 11 C 2.203381 1.321551 5.650341 11.284662 2.088278 12 C 2.438352 3.602059 3.345594 9.962250 3.475132 13 C 3.300431 4.376158 2.955562 9.967161 4.273121 14 C 4.630652 5.868259 2.474292 10.036517 5.726944 15 C 5.748403 6.878863 3.182252 10.375153 6.761325 16 C 4.757606 6.437144 1.302970 8.885010 6.016476 17 C 6.084713 8.072160 2.305147 7.760267 7.402781 18 C 5.281889 7.385516 1.379651 6.862025 6.589037 19 C 8.207779 10.362530 6.482003 1.159868 9.081912 20 C 5.646692 7.874091 2.463315 5.387438 6.877754 21 C 6.531787 8.782680 3.726331 4.831215 7.724927 22 C 7.239165 9.494627 4.871027 3.508719 8.326693 23 C 7.163083 9.378820 5.079505 2.595293 8.156355 24 C 6.363458 8.530975 4.247538 3.509227 7.354494 25 C 5.554216 7.739655 2.868484 4.831981 6.674806 26 C 3.992542 4.275661 4.420519 11.307955 4.589241 27 C 4.332405 4.331973 5.187299 11.481500 4.664560 28 C 5.394022 4.861291 6.538354 12.795944 5.475155 29 C 6.087869 5.318272 7.208762 13.881086 6.152441 30 C 5.851856 5.268595 6.681896 13.747064 6.095284 31 C 4.872677 4.765854 5.351245 12.525790 5.362362 32 H 2.099311 2.151382 6.394621 9.639677 1.080842 33 H 3.231543 2.148776 6.124233 12.220796 3.147860 34 H 3.267496 5.017155 1.925728 8.129039 4.390595 35 H 5.106459 6.100784 3.316512 10.930670 6.141607 36 H 6.956518 8.969981 3.347933 7.718693 8.263720 37 H 6.897249 9.102208 4.065819 5.634883 8.115497 38 H 8.057650 10.296849 5.827835 3.491397 9.115200 39 H 6.624432 8.679285 4.887645 3.492250 7.493495 40 H 5.166302 7.237140 2.525509 5.645479 6.257445 41 H 4.125369 4.412190 4.937493 10.680425 4.472162 42 H 7.023859 6.024965 8.283463 14.883547 6.960031 43 H 6.650942 5.945670 7.440733 14.656874 6.868659 44 H 3.262788 3.968662 4.036829 10.875032 4.124965 45 H 2.522768 4.196157 2.737608 9.113410 3.756317 46 H 5.645349 6.910584 3.002129 9.651430 6.643476 47 H 6.656424 7.875532 3.486549 10.576401 7.732459 48 H 6.074522 6.861000 4.184766 11.331388 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760527 2.549246 1.563830 0.000000 15 C 5.839252 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968063 2.521201 1.506484 2.487518 17 C 7.220868 4.774918 4.810176 3.917143 4.683958 18 C 6.668597 4.355307 4.256154 3.668868 4.359644 19 C 10.330679 8.891799 8.888707 8.909280 9.277086 20 C 7.372840 5.318783 5.261097 4.931362 5.495077 21 C 8.341340 6.338641 6.491769 6.137505 6.787081 22 C 9.212261 7.410203 7.553792 7.333969 7.902527 23 C 9.215879 7.603583 7.587480 7.528030 7.942524 24 C 8.348952 6.779922 6.569544 6.589143 6.879237 25 C 7.384731 5.594765 5.322028 5.229782 5.568142 26 C 3.218331 2.512422 1.526217 2.538104 3.003482 27 C 3.606202 3.567814 2.533173 3.629261 3.682301 28 C 4.237670 4.702578 3.806454 4.778948 4.684907 29 C 4.539504 5.064435 4.351046 5.133809 5.126048 30 C 4.231971 4.383437 3.849075 4.427621 4.658714 31 C 3.575024 3.107887 2.562991 3.125098 3.624956 32 H 3.131939 4.461796 5.200858 6.636539 7.615854 33 H 1.080476 2.854823 3.539237 4.812914 5.838336 34 H 4.375828 2.655592 1.924543 2.487726 3.075449 35 H 4.872436 2.749976 2.166468 1.092105 2.154476 36 H 8.144778 5.732902 5.869193 4.953812 5.683875 37 H 8.579347 6.487962 6.781033 6.303466 7.067048 38 H 10.039841 8.262474 8.510149 8.263336 8.882917 39 H 8.602679 7.243183 6.914257 7.064380 7.216298 40 H 6.852456 5.129389 4.619191 4.608369 4.789483 41 H 3.913660 3.807970 2.725464 3.871169 3.833153 42 H 5.362980 6.109017 5.433901 6.185452 6.093893 43 H 4.886553 5.066508 4.698362 5.102202 5.371730 44 H 2.733443 1.090362 2.190363 2.807753 4.226709 45 H 3.308984 1.090311 2.180512 2.762013 4.198775 46 H 6.023847 4.220625 2.781885 2.169545 1.092037 47 H 6.795305 4.715336 3.510895 2.171498 1.092344 48 H 5.800459 4.242356 2.824886 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734865 6.613642 5.702162 0.000000 20 C 3.596575 2.537507 1.474672 4.227570 0.000000 21 C 4.716928 3.034767 2.503544 3.719574 1.400258 22 C 5.972912 4.411625 3.775458 2.453547 2.420883 23 C 6.316427 5.202703 4.266744 1.435425 2.792145 24 C 5.538497 4.939360 3.764804 2.453769 2.421024 25 C 4.155890 3.756640 2.486856 3.720076 1.399873 26 C 3.866642 6.243126 5.748524 10.258712 6.749533 27 C 4.882182 7.240851 6.554882 10.498123 7.363961 28 C 6.137852 8.534726 7.908919 11.833943 8.745473 29 C 6.585747 8.991437 8.551318 12.879554 9.539211 30 C 5.874218 8.214209 7.955365 12.693986 9.079919 31 C 4.527828 6.848390 6.598262 11.451295 7.747352 32 H 6.812723 8.022378 7.120196 8.897839 7.200400 33 H 5.697674 7.608868 7.193534 11.235591 8.050083 34 H 2.452597 4.194872 3.175121 7.071899 3.772053 35 H 2.120056 4.267353 4.329137 9.790007 5.699096 36 H 3.489687 1.079781 2.208798 6.611423 2.940092 37 H 4.822890 2.753566 2.729237 4.584730 2.161153 38 H 6.859493 5.077102 4.648594 2.675414 3.403667 39 H 6.179935 5.875690 4.633378 2.675762 3.403989 40 H 3.778709 4.023040 2.686530 4.593562 2.150956 41 H 4.904080 7.143389 6.283376 9.740148 6.905386 42 H 7.650929 10.059242 9.629154 13.898190 10.611102 43 H 6.517838 8.773338 8.654941 13.585795 9.854574 44 H 3.356158 5.095533 4.951166 9.787943 6.059462 45 H 2.579628 3.931024 3.509191 8.029997 4.423504 46 H 2.771811 4.805723 4.202327 8.590437 5.102788 47 H 2.697410 4.501036 4.416704 9.468506 5.611693 48 H 3.440359 5.716465 5.412464 10.249615 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407556 1.386118 0.000000 26 C 8.005840 9.042387 8.997997 7.904702 6.702550 27 C 8.678807 9.581039 9.337510 8.131711 7.056580 28 C 10.062005 10.964332 10.698004 9.472050 8.421342 29 C 10.818296 11.820312 11.680846 10.510344 9.378132 30 C 10.293826 11.396396 11.419526 10.343124 9.121273 31 C 8.937354 10.064368 10.147695 9.121938 7.867673 32 H 7.958787 8.392552 8.116796 7.367838 6.879408 33 H 9.047114 10.005608 10.068171 9.183596 8.136051 34 H 5.091485 5.978192 5.818179 4.709131 3.526669 35 H 6.793398 8.061478 8.385696 7.534675 6.162437 36 H 2.942654 4.262008 5.272426 5.281555 4.281344 37 H 1.084394 2.133391 3.385683 3.873434 3.402005 38 H 2.146831 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395716 3.872731 3.390733 2.142424 1.083568 41 H 8.238913 9.026214 8.650752 7.392212 6.418925 42 H 11.896292 12.887159 12.719681 11.529529 10.419248 43 H 11.021493 12.176236 12.282713 11.252639 9.998045 44 H 6.996774 8.149135 8.469497 7.717628 6.493459 45 H 5.341803 6.429222 6.724742 6.024409 4.851700 46 H 6.461530 7.448687 7.319054 6.159401 4.927917 47 H 6.817021 7.974615 8.117504 7.145036 5.828656 48 H 7.844080 8.946216 8.938026 7.824636 6.542562 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559254 5.492098 6.269263 7.036551 7.090120 33 H 3.050278 3.544659 3.919436 3.900451 3.445946 34 H 3.196755 3.609168 4.993500 5.876992 5.634915 35 H 2.758508 4.040210 4.998743 5.055822 4.099583 36 H 7.296780 8.316047 9.604893 10.031244 9.209541 37 H 8.304567 9.118252 10.487083 11.129006 10.480205 38 H 10.013710 10.597178 11.981356 12.807212 12.337578 39 H 8.131730 8.174294 9.461563 10.592650 10.567060 40 H 5.898144 6.137379 7.480398 8.486070 8.320225 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752841 3.993139 4.928730 4.988017 4.059293 45 H 3.461362 4.469106 5.690038 6.121688 5.431058 46 H 3.332401 3.678415 4.770590 5.476008 5.248167 47 H 4.010130 4.742972 5.666647 5.989811 5.425339 48 H 2.668726 3.205892 3.956608 4.270782 3.875398 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983697 4.162755 0.000000 34 H 4.434745 5.026424 4.940791 0.000000 35 H 2.823938 7.125609 4.717501 3.490638 0.000000 36 H 7.846063 8.836547 8.537600 5.235120 5.212421 37 H 9.101557 8.416508 9.218584 5.621961 6.806322 38 H 10.990905 9.139067 10.837253 6.998911 8.928236 39 H 9.422359 7.415700 9.463954 4.995821 8.072149 40 H 7.124649 6.526342 7.564011 2.752177 5.623863 41 H 3.367027 5.154305 4.127943 3.169632 4.522688 42 H 3.386795 7.794868 4.662440 6.930415 6.063096 43 H 2.135610 7.882624 3.961373 6.556480 4.572289 44 H 2.821866 5.161067 2.695786 3.633813 2.562416 45 H 4.113927 4.605662 3.796525 2.540023 3.070408 46 H 4.258877 7.390183 6.180676 2.647529 3.061409 47 H 4.432543 8.586682 6.758134 3.888604 2.512407 48 H 3.076594 7.833218 5.640897 3.742591 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747530 4.298136 4.956574 2.472076 0.000000 41 H 8.219125 8.789860 10.064664 7.332310 5.455027 42 H 11.095168 12.212075 13.878568 11.571061 9.507481 43 H 9.719631 11.124184 13.085657 11.528960 9.238506 44 H 5.985604 7.000148 8.945306 8.242347 6.075977 45 H 4.836523 5.447515 7.241207 6.598956 4.561464 46 H 5.816581 6.899024 8.475615 6.380646 4.040584 47 H 5.393006 7.007424 8.908418 7.556039 5.157849 48 H 6.714285 8.125811 9.936708 8.085645 5.700136 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475964 5.984975 4.539071 0.000000 45 H 4.538468 7.176857 6.087650 1.771927 0.000000 46 H 3.518048 6.435860 6.082580 4.762065 4.411480 47 H 4.911867 6.909237 6.005737 4.906644 4.853124 48 H 3.563937 5.171994 4.573555 4.424022 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4717585048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4293020785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000011 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 7.33D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3654 3594. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2601 2509. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 0.000001889 0.000001358 2 9 0.000000409 0.000001769 0.000001191 3 9 -0.000001521 -0.000000553 -0.000000765 4 8 -0.000000635 -0.000000562 -0.000000418 5 7 0.000002158 0.000000269 -0.000000036 6 7 0.000001561 -0.000001723 -0.000000886 7 7 0.000002240 -0.000001260 -0.000000628 8 7 -0.000000127 0.000000595 0.000000413 9 7 -0.000000213 -0.000003149 -0.000001930 10 6 0.000001894 -0.000001900 -0.000000134 11 6 0.000001178 -0.000000818 0.000000099 12 6 0.000000881 0.000000291 0.000000671 13 6 0.000000127 0.000000479 0.000000230 14 6 -0.000000341 0.000001199 0.000000832 15 6 -0.000001524 0.000001390 0.000000486 16 6 -0.000000173 0.000000777 0.000000453 17 6 0.000000150 0.000001184 0.000001058 18 6 -0.000000224 0.000000492 -0.000000142 19 6 -0.000000232 -0.000002095 -0.000002014 20 6 -0.000000090 -0.000000435 -0.000000148 21 6 0.000000666 -0.000000257 0.000000096 22 6 0.000000840 -0.000001352 -0.000000770 23 6 -0.000000233 -0.000001766 -0.000001120 24 6 -0.000000483 -0.000001622 -0.000000766 25 6 -0.000000563 -0.000001218 -0.000000697 26 6 -0.000000314 0.000000565 0.000000543 27 6 -0.000000852 -0.000000057 -0.000000211 28 6 -0.000001205 -0.000000073 -0.000000157 29 6 -0.000000687 0.000000801 0.000000296 30 6 -0.000000380 0.000001296 0.000000801 31 6 -0.000000027 0.000001221 0.000000909 32 1 0.000002364 -0.000002391 -0.000001016 33 1 0.000001715 0.000000002 0.000000463 34 1 -0.000000716 -0.000000053 -0.000000674 35 1 -0.000000254 0.000002024 0.000001033 36 1 0.000000419 0.000001578 0.000001109 37 1 0.000000741 0.000000184 0.000000343 38 1 0.000000798 -0.000001131 -0.000000546 39 1 -0.000001050 -0.000002181 -0.000001691 40 1 -0.000000898 -0.000000885 -0.000000887 41 1 -0.000001106 -0.000000613 -0.000000684 42 1 -0.000001055 0.000000800 0.000000249 43 1 -0.000000074 0.000001894 0.000001107 44 1 0.000001523 0.000000984 0.000000871 45 1 0.000001266 0.000000216 0.000000447 46 1 -0.000002162 0.000000841 0.000000060 47 1 -0.000002091 0.000001866 0.000000786 48 1 -0.000001979 0.000001488 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000683 RMS 0.000000160 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 3.68D-11 DEPred=-5.17D-11 R=-7.12D-01 Trust test=-7.12D-01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00076 0.00228 0.00573 0.00632 Eigenvalues --- 0.00681 0.00759 0.00896 0.01107 0.01333 Eigenvalues --- 0.01757 0.01825 0.01949 0.01990 0.02044 Eigenvalues --- 0.02094 0.02146 0.02158 0.02174 0.02206 Eigenvalues --- 0.02208 0.02219 0.02240 0.02252 0.02269 Eigenvalues --- 0.02321 0.02325 0.02439 0.02489 0.02692 Eigenvalues --- 0.02735 0.03232 0.03609 0.03934 0.04368 Eigenvalues --- 0.04973 0.05123 0.05392 0.05483 0.05570 Eigenvalues --- 0.05685 0.06028 0.06589 0.06879 0.07284 Eigenvalues --- 0.07974 0.08388 0.09082 0.09694 0.12812 Eigenvalues --- 0.13681 0.14152 0.14527 0.14992 0.15316 Eigenvalues --- 0.15486 0.15785 0.15830 0.15959 0.15971 Eigenvalues --- 0.16009 0.16015 0.16042 0.16485 0.17669 Eigenvalues --- 0.18455 0.19202 0.19664 0.20528 0.21226 Eigenvalues --- 0.22057 0.22227 0.22260 0.22979 0.23233 Eigenvalues --- 0.23734 0.24176 0.24546 0.24681 0.24949 Eigenvalues --- 0.25042 0.25339 0.25783 0.26362 0.27194 Eigenvalues --- 0.28347 0.29094 0.29891 0.30614 0.31233 Eigenvalues --- 0.32590 0.33638 0.34104 0.34405 0.34518 Eigenvalues --- 0.34629 0.34788 0.35009 0.35288 0.35321 Eigenvalues --- 0.35499 0.35514 0.35524 0.35562 0.35622 Eigenvalues --- 0.35685 0.35868 0.36135 0.36643 0.36677 Eigenvalues --- 0.37301 0.38910 0.39449 0.41084 0.41723 Eigenvalues --- 0.42847 0.42975 0.43935 0.44784 0.45776 Eigenvalues --- 0.46095 0.46402 0.47092 0.47586 0.48075 Eigenvalues --- 0.48439 0.48830 0.49198 0.50203 0.51558 Eigenvalues --- 0.52314 0.52965 0.53425 0.55991 0.59486 Eigenvalues --- 0.63442 0.65958 1.27319 Eigenvalue 1 is 1.82D-07 Eigenvector: D34 D37 D35 D38 D31 1 -0.24041 -0.23293 -0.22467 -0.21720 -0.20783 D32 D33 D36 D81 D64 1 -0.19210 -0.18620 -0.17873 -0.16681 -0.16001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.82848511D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.06128 0.00976 0.00597 0.05969 0.98586 Iteration 1 RMS(Cart)= 0.00008063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27534 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54008 0.00000 0.00000 -0.00001 -0.00001 2.54007 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00002 1.86053 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11308 0.00000 0.00000 -0.00001 -0.00001 2.11307 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00001 0.00001 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00000 -0.00001 -0.00001 2.00889 A10 2.12278 0.00000 0.00000 0.00001 0.00001 2.12279 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86035 A18 1.93137 0.00000 0.00000 -0.00001 -0.00001 1.93136 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 -0.00001 -0.00001 1.91497 A25 1.90811 0.00000 0.00000 0.00001 0.00001 1.90812 A26 1.92755 0.00000 0.00000 0.00000 0.00001 1.92756 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94416 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88995 A33 1.92289 0.00000 0.00000 0.00001 0.00001 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92526 A35 1.92878 0.00000 0.00000 0.00001 0.00001 1.92879 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 -0.00001 1.89081 A39 1.98479 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00001 0.00001 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 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2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 A85 3.14186 0.00000 0.00000 -0.00001 -0.00001 3.14185 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12759 0.00000 0.00001 -0.00004 -0.00004 3.12756 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 -0.00002 -0.00002 -3.11314 D5 1.26511 0.00000 0.00000 -0.00006 -0.00006 1.26505 D6 -0.84827 0.00000 0.00000 -0.00004 -0.00004 -0.84832 D7 -2.94934 0.00000 0.00000 -0.00004 -0.00004 -2.94939 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00001 0.00002 0.00003 3.08674 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14005 D12 -3.08136 0.00000 -0.00001 -0.00002 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0.00000 0.00002 0.00002 3.13924 D87 -3.11605 0.00000 0.00000 0.00001 0.00001 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 -0.00001 -0.00002 3.13793 D90 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00035 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00002 -3.13159 D93 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 -0.00001 -0.00001 -0.00400 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14079 D97 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13505 D99 3.13839 0.00000 0.00000 0.00002 0.00002 3.13841 D100 0.00336 0.00000 0.00000 -0.00002 -0.00003 0.00333 D101 -3.10968 0.00000 0.00000 -0.00003 -0.00003 -3.10971 D102 0.02725 0.00000 0.00000 -0.00001 -0.00002 0.02723 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 -0.00002 -0.00001 -0.02211 D106 3.10876 0.00000 0.00000 0.00003 0.00003 3.10879 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13283 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00001 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00010 0.00000 0.00000 0.00001 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00004 0.00004 3.13179 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00003 0.00003 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.289222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927949 6.677508 2 9 0 -2.006628 10.812475 2.835533 3 9 0 2.412461 9.468735 0.000223 4 8 0 1.072982 8.393439 4.471695 5 7 0 1.117126 11.170076 5.084267 6 7 0 2.152100 10.906950 5.914011 7 7 0 2.698889 12.551839 4.461928 8 7 0 -0.511449 7.358167 6.486303 9 7 0 3.789941 4.281608 11.978263 10 6 0 3.071453 11.760092 5.502319 11 6 0 1.463254 12.146050 4.227298 12 6 0 -0.104886 10.396274 5.145432 13 6 0 -0.064433 9.169092 4.193644 14 6 0 -1.365222 8.319622 4.372334 15 6 0 -1.373945 7.104441 3.433678 16 6 0 -1.499450 7.859472 5.800533 17 6 0 -2.209263 7.235724 8.040692 18 6 0 -0.890991 7.007026 7.765395 19 6 0 2.997885 4.743951 11.268205 20 6 0 0.109622 6.428764 8.681386 21 6 0 -0.108406 6.398212 10.064224 22 6 0 0.832834 5.843309 10.916306 23 6 0 2.017496 5.315882 10.389479 24 6 0 2.251220 5.348633 9.010376 25 6 0 1.300494 5.902331 8.167251 26 6 0 0.062707 9.652309 2.751534 27 6 0 1.188237 9.325157 1.997407 28 6 0 1.313627 9.799204 0.701791 29 6 0 0.353444 10.599811 0.105849 30 6 0 -0.775094 10.932343 0.846804 31 6 0 -0.898886 10.457705 2.141300 32 1 0 4.042730 11.817535 5.973003 33 1 0 0.793295 12.525570 3.469307 34 1 0 0.904140 7.946142 5.320618 35 1 0 -2.219751 8.957302 4.136030 36 1 0 -2.757777 7.022151 8.945923 37 1 0 -1.011562 6.825306 10.485902 38 1 0 0.658253 5.825117 11.985859 39 1 0 3.169890 4.940109 8.605199 40 1 0 1.475267 5.923987 7.098089 41 1 0 1.961426 8.705030 2.430484 42 1 0 0.486001 10.953194 -0.909427 43 1 0 -1.558324 11.555640 0.432350 44 1 0 -0.946311 11.045189 4.900895 45 1 0 -0.210134 10.061650 6.177774 46 1 0 -0.494915 6.482319 3.614819 47 1 0 -2.270677 6.503270 3.600056 48 1 0 -1.365160 7.426858 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904482 0.000000 3 F 8.727991 5.419684 0.000000 4 O 4.649032 4.244145 4.790045 0.000000 5 N 5.471922 3.865556 5.515429 2.843748 0.000000 6 N 5.994010 5.175034 6.091728 3.092330 1.352362 7 N 7.660637 5.273750 5.430873 4.464970 2.190559 8 N 2.553173 5.243656 7.421118 2.764210 4.375913 9 N 9.348819 12.642861 13.125440 8.979843 10.105548 10 C 7.269284 5.813487 5.996470 4.048509 2.083814 11 C 6.607042 3.969322 5.092855 3.780758 1.344145 12 C 4.096386 3.020841 5.802633 2.419224 1.447696 13 C 4.035566 2.883972 4.879506 1.404516 2.488620 14 C 2.848946 2.997911 5.891240 2.441345 3.846295 15 C 3.717733 3.808881 5.631640 2.954056 5.045717 16 C 1.733234 4.215291 7.178883 2.944204 4.280140 17 C 1.717992 6.318851 9.539172 4.985095 5.940070 18 C 2.539591 6.326897 8.790376 4.077719 5.343404 19 C 8.191555 11.531786 12.232487 7.950885 9.114463 20 C 3.986048 7.607195 9.481934 4.744418 6.036089 21 C 4.704266 8.680031 10.819751 6.054171 7.005183 22 C 6.078586 9.902224 11.610332 6.934973 7.903667 23 C 6.760581 10.171932 11.195483 6.736737 7.951574 24 C 6.292511 9.279629 9.908789 5.590949 7.112643 25 C 4.975489 7.967043 8.980872 4.462568 6.106353 26 C 5.265290 2.373855 3.622811 2.358890 2.976081 27 C 6.429405 3.622394 2.346930 2.646410 3.596872 28 C 7.599787 4.074760 1.344933 4.030665 4.596084 29 C 7.843686 3.614740 2.351604 4.944333 5.068831 30 C 6.924020 2.342240 3.608234 4.795962 4.646837 31 C 5.600146 1.354590 4.065378 3.685132 3.637695 32 H 8.070005 6.888294 6.621838 4.774700 3.125415 33 H 6.765041 3.343043 4.899029 4.261164 2.133150 34 H 4.126527 4.781640 5.735846 0.974296 3.239594 35 H 2.848929 2.275605 6.230879 3.357485 4.114641 36 H 2.453864 7.229636 10.618036 6.047633 6.865314 37 H 4.432301 8.684227 11.342888 6.555535 7.251620 38 H 6.777259 10.756570 12.649454 7.951788 8.741346 39 H 7.114976 9.724714 9.753347 5.779997 7.444682 40 H 4.914983 7.361405 7.988947 3.627392 5.630736 41 H 6.571619 4.511191 2.587054 2.247880 3.719121 42 H 8.877854 4.500860 2.596599 5.987768 6.030731 43 H 7.363428 2.555105 4.506555 5.765379 5.380243 44 H 4.130614 2.333269 6.146800 3.360586 2.075330 45 H 3.542044 3.868036 6.737336 2.709247 2.045968 46 H 4.208292 4.652184 5.516958 2.616279 5.170398 47 H 3.467274 4.384457 6.609430 3.938598 5.954760 48 H 4.613281 3.474520 4.914390 3.348406 5.237549 6 7 8 9 10 6 N 0.000000 7 N 2.261236 0.000000 8 N 4.473910 6.432620 0.000000 9 N 9.129776 11.228642 7.624224 0.000000 10 C 1.320058 1.359441 5.760413 9.918760 0.000000 11 C 2.203379 1.321556 5.650343 11.284519 2.088288 12 C 2.438337 3.602054 3.345642 9.962248 3.475125 13 C 3.300429 4.376175 2.955598 9.967145 4.273136 14 C 4.630614 5.868278 2.474306 10.036504 5.726935 15 C 5.748401 6.878911 3.182263 10.375165 6.761355 16 C 4.757500 6.437097 1.302971 8.884994 6.016387 17 C 6.084583 8.072087 2.305144 7.760265 7.402648 18 C 5.281802 7.385465 1.379648 6.862017 6.588939 19 C 8.207637 10.362332 6.481986 1.159868 9.081690 20 C 5.646612 7.874019 2.463312 5.387432 6.877643 21 C 6.531682 8.782583 3.726322 4.831217 7.724781 22 C 7.239052 9.494500 4.871018 3.508724 8.326524 23 C 7.162958 9.378659 5.079495 2.595288 8.156164 24 C 6.363347 8.530824 4.247530 3.509210 7.354322 25 C 5.554145 7.739566 2.868480 4.831967 6.674693 26 C 3.992612 4.275766 4.420548 11.307927 4.589348 27 C 4.332539 4.332137 5.187309 11.481452 4.664742 28 C 5.394198 4.861540 6.538359 12.795890 5.475408 29 C 6.088041 5.318547 7.208779 13.881045 6.152699 30 C 5.851982 5.268818 6.681930 13.747043 6.095482 31 C 4.872749 4.765994 5.351289 12.525778 5.362485 32 H 2.099316 2.151385 6.394528 9.639359 1.080844 33 H 3.231542 2.148785 6.124270 12.220684 3.147872 34 H 3.267399 5.017062 1.925728 8.129015 4.390498 35 H 5.106410 6.100814 3.316521 10.930651 6.141597 36 H 6.956366 8.969886 3.347928 7.718696 8.263559 37 H 6.897155 9.102136 4.065813 5.634889 8.115369 38 H 8.057539 10.296724 5.827826 3.491411 9.115029 39 H 6.624317 8.679112 4.887636 3.492226 7.493313 40 H 5.166242 7.237059 2.525508 5.645460 6.257349 41 H 4.125503 4.412319 4.937491 10.680366 4.472330 42 H 7.024054 6.025280 8.283475 14.883502 6.960326 43 H 6.651064 5.945903 7.440771 14.656861 6.868858 44 H 3.262770 3.968649 4.036925 10.875075 4.124951 45 H 2.522747 4.196139 2.737664 9.113460 3.756295 46 H 5.645381 6.910648 3.002133 9.651441 6.643532 47 H 6.656406 7.875570 3.486568 10.576447 7.732473 48 H 6.074542 6.861076 4.184778 11.331390 6.938754 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346228 1.553548 0.000000 14 C 4.760553 2.549237 1.563835 0.000000 15 C 5.839293 3.921323 2.560303 1.535518 0.000000 16 C 5.443108 2.968051 2.521203 1.506488 2.487534 17 C 7.220848 4.774935 4.810195 3.917153 4.683970 18 C 6.668596 4.355361 4.256188 3.668879 4.359646 19 C 10.330563 8.891811 8.888705 8.909275 9.277103 20 C 7.372827 5.318845 5.261132 4.931373 5.495084 21 C 8.341311 6.338693 6.491796 6.137510 6.787083 22 C 9.212209 7.410249 7.553814 7.333973 7.902535 23 C 9.215794 7.603612 7.587491 7.528032 7.942543 24 C 8.348868 6.779948 6.569555 6.589148 6.879262 25 C 7.384697 5.594819 5.322058 5.229793 5.568160 26 C 3.218409 2.512433 1.526219 2.538115 3.003484 27 C 3.606312 3.567846 2.533179 3.629261 3.682286 28 C 4.237838 4.702618 3.806459 4.778941 4.684868 29 C 4.539699 5.064473 4.351051 5.133806 5.126005 30 C 4.232141 4.383463 3.849082 4.427632 4.658687 31 C 3.575136 3.107896 2.562997 3.125121 3.624955 32 H 3.131949 4.461791 5.200881 6.636526 7.615891 33 H 1.080477 2.854826 3.539253 4.812967 5.838393 34 H 4.375749 2.655554 1.924529 2.487717 3.075496 35 H 4.872470 2.749943 2.166465 1.092106 2.154479 36 H 8.144744 5.732910 5.869208 4.953822 5.683890 37 H 8.579344 6.488026 6.781068 6.303473 7.067043 38 H 10.039795 8.262524 8.510174 8.263339 8.882922 39 H 8.602570 7.243196 6.914258 7.064383 7.216329 40 H 6.852420 5.129435 4.619219 4.608382 4.789509 41 H 3.913737 3.808004 2.725471 3.871163 3.833142 42 H 5.363196 6.109061 5.433906 6.185445 6.093837 43 H 4.886731 5.066533 4.698367 5.102212 5.371697 44 H 2.733429 1.090361 2.190355 2.807771 4.226711 45 H 3.308973 1.090311 2.180518 2.761975 4.198762 46 H 6.023903 4.220656 2.781924 2.169550 1.092036 47 H 6.795340 4.715328 3.510907 2.171497 1.092345 48 H 5.800514 4.242350 2.824892 2.173994 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431298 0.000000 18 C 2.226560 1.365991 0.000000 19 C 7.734852 6.613635 5.702153 0.000000 20 C 3.596575 2.537499 1.474670 4.227564 0.000000 21 C 4.716922 3.034751 2.503539 3.719569 1.400254 22 C 5.972906 4.411613 3.775454 2.453542 2.420881 23 C 6.316422 5.202699 4.266741 1.435419 2.792145 24 C 5.538495 4.939363 3.764802 2.453761 2.421024 25 C 4.155892 3.756640 2.486855 3.720067 1.399872 26 C 3.866651 6.243149 5.748553 10.258700 6.749561 27 C 4.882178 7.240858 6.554892 10.498094 7.363971 28 C 6.137844 8.534731 7.908925 11.833909 8.745480 29 C 6.585749 8.991456 8.551338 12.879533 9.539230 30 C 5.874236 8.214247 7.955404 12.693982 9.079957 31 C 4.527855 6.848435 6.598310 11.451297 7.747398 32 H 6.812618 8.022203 7.120061 8.897554 7.200245 33 H 5.697698 7.608902 7.193575 11.235508 8.050107 34 H 2.452565 4.194851 3.175118 7.071887 3.772062 35 H 2.120055 4.267355 4.329142 9.789994 5.699100 36 H 3.489695 1.079780 2.208792 6.611417 2.940079 37 H 4.822884 2.753540 2.729233 4.584725 2.161152 38 H 6.859485 5.077086 4.648589 2.675411 3.403664 39 H 6.179933 5.875696 4.633376 2.675755 3.403989 40 H 3.778716 4.023047 2.686531 4.593552 2.150956 41 H 4.904065 7.143384 6.283373 9.740109 6.905385 42 H 7.650928 10.059257 9.629169 13.898165 10.611118 43 H 6.517861 8.773383 8.654985 13.585798 9.854617 44 H 3.356204 5.095625 4.951281 9.788000 6.059578 45 H 2.579580 3.931010 3.509250 8.030057 4.423593 46 H 2.771820 4.805721 4.202318 8.590454 5.102786 47 H 2.697439 4.501056 4.416713 9.468551 5.611710 48 H 3.440377 5.716481 5.412469 10.249624 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399696 0.000000 24 C 2.789273 2.426745 1.399152 0.000000 25 C 2.414416 2.789174 2.407553 1.386117 0.000000 26 C 8.005864 9.042404 8.998000 7.904702 6.702569 27 C 8.678815 9.581041 9.337496 8.131692 7.056579 28 C 10.062011 10.964332 10.697986 9.472024 8.421335 29 C 10.818317 11.820326 11.680840 10.510329 9.378135 30 C 10.293865 11.396428 11.419537 10.343128 9.121295 31 C 8.937397 10.064404 10.147713 9.121951 7.867705 32 H 7.958586 8.392321 8.116547 7.367621 6.879260 33 H 9.047128 10.005597 10.068121 9.183541 8.136045 34 H 5.091477 5.978187 5.818177 4.709139 3.526695 35 H 6.793395 8.061475 8.385692 7.534675 6.162444 36 H 2.942629 4.261991 5.272422 5.281559 4.281342 37 H 1.084395 2.133392 3.385683 3.873433 3.402003 38 H 2.146831 1.083860 2.157612 3.408530 3.873009 39 H 3.873247 3.408639 2.157052 1.083981 2.147629 40 H 3.395712 3.872726 3.390730 2.142423 1.083569 41 H 8.238908 9.026203 8.650727 7.392183 6.418913 42 H 11.896311 12.887171 12.719672 11.529510 10.419247 43 H 11.021539 12.176276 12.282731 11.252648 9.998071 44 H 6.996889 8.149239 8.469573 7.717693 6.493551 45 H 5.341875 6.429298 6.724813 6.024486 4.851799 46 H 6.461524 7.448689 7.319071 6.159426 4.927932 47 H 6.817032 7.974638 8.117548 7.145089 5.828693 48 H 7.844082 8.946221 8.938039 7.824652 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405790 1.385302 0.000000 29 C 2.825233 2.428912 1.384944 0.000000 30 C 2.443030 2.785965 2.380712 1.390392 0.000000 31 C 1.394887 2.378961 2.720482 2.394073 1.384314 32 H 5.559375 5.492307 6.269556 7.036844 7.090339 33 H 3.050342 3.544730 3.919561 3.900623 3.446119 34 H 3.196749 3.609172 4.993504 5.876993 5.634912 35 H 2.758528 4.040224 4.998756 5.055841 4.099613 36 H 7.296801 8.316053 9.604897 10.031264 9.209580 37 H 8.304603 9.118274 10.487106 11.129044 10.480261 38 H 10.013732 10.597185 11.981363 12.807234 12.337617 39 H 8.131716 8.174259 9.461521 10.592618 10.567046 40 H 5.898156 6.137369 7.480378 8.486062 8.320235 41 H 2.146053 1.081634 2.145982 3.402900 3.867493 42 H 3.908212 3.404897 2.147716 1.083161 2.162208 43 H 3.410136 3.868857 3.377243 2.162191 1.083384 44 H 2.752814 3.993126 4.928719 4.988005 4.059273 45 H 3.461375 4.469154 5.690089 6.121724 5.431070 46 H 3.332422 3.678417 4.770564 5.475977 5.248154 47 H 4.010127 4.742955 5.666600 5.989754 5.425298 48 H 2.668719 3.205868 3.956556 4.270722 3.875356 31 32 33 34 35 31 C 0.000000 32 H 6.399270 0.000000 33 H 2.983814 4.162768 0.000000 34 H 4.434740 5.026334 4.940729 0.000000 35 H 2.823976 7.125593 4.717574 3.490615 0.000000 36 H 7.846107 8.836337 8.537626 5.235096 5.212423 37 H 9.101615 8.416322 9.218629 5.621952 6.806320 38 H 10.990946 9.138829 10.837250 6.998903 8.928231 39 H 9.422356 7.415477 9.463869 4.995831 8.072146 40 H 7.124673 6.526224 7.563997 2.752217 5.623873 41 H 3.367028 5.154509 4.127979 3.169643 4.522695 42 H 3.386792 7.795207 4.662629 6.930416 6.063112 43 H 2.135610 7.882843 3.961563 6.556475 4.572318 44 H 2.821834 5.161053 2.695775 3.633790 2.562409 45 H 4.113922 4.605639 3.796520 2.540019 3.070320 46 H 4.258890 7.390249 6.180740 2.647619 3.061415 47 H 4.432532 8.586699 6.758190 3.888661 2.512397 48 H 3.076581 7.833292 5.640963 3.742629 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726876 2.457342 0.000000 39 H 6.291917 4.957373 4.303536 0.000000 40 H 4.747537 4.298135 4.956569 2.472073 0.000000 41 H 8.219118 8.789868 10.064659 7.332266 5.455006 42 H 11.095185 12.212112 13.878590 11.571023 9.507465 43 H 9.719677 11.124248 13.085705 11.528951 9.238521 44 H 5.985691 7.000284 8.945418 8.242390 6.076053 45 H 4.836495 5.447585 7.241282 6.599026 4.561558 46 H 5.816582 6.899010 8.475613 6.380682 4.040609 47 H 5.393032 7.007421 8.908435 7.556103 5.157897 48 H 6.714305 8.125810 9.936711 8.085664 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950470 2.518447 0.000000 44 H 4.475959 5.984967 4.539054 0.000000 45 H 4.538532 7.176899 6.087652 1.771927 0.000000 46 H 3.518054 6.435816 6.082560 4.762093 4.411513 47 H 4.911857 6.909164 6.005685 4.906645 4.853096 48 H 3.563920 5.171921 4.573507 4.424004 4.756326 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318962 0.0729716 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668086774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4243526842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000062 -0.000009 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 0.000001664 -0.000000947 2 9 0.000002654 0.000002079 0.000001615 3 9 -0.000001167 -0.000000680 -0.000000455 4 8 0.000000389 0.000002641 -0.000001782 5 7 0.000001100 -0.000003136 0.000002712 6 7 0.000002509 -0.000003381 0.000002847 7 7 0.000000354 -0.000000775 -0.000000431 8 7 0.000001231 0.000001054 -0.000004755 9 7 -0.000001885 -0.000002716 -0.000002251 10 6 0.000000200 0.000000902 -0.000005338 11 6 0.000007462 0.000002167 -0.000000861 12 6 -0.000000904 0.000001955 -0.000001047 13 6 -0.000001426 -0.000002681 -0.000000721 14 6 0.000000406 0.000005763 0.000001417 15 6 -0.000002957 0.000000834 0.000002112 16 6 -0.000003821 -0.000002927 0.000002004 17 6 -0.000002511 0.000002242 0.000000194 18 6 0.000001721 0.000002741 0.000001466 19 6 0.000004855 -0.000003964 0.000000502 20 6 0.000001860 0.000000122 -0.000001476 21 6 -0.000001314 -0.000002627 0.000003058 22 6 -0.000000979 0.000000638 -0.000000108 23 6 -0.000002093 -0.000001987 -0.000001988 24 6 -0.000001641 -0.000003398 -0.000002965 25 6 0.000002178 0.000001491 -0.000001287 26 6 0.000000044 0.000002152 -0.000000395 27 6 -0.000002932 0.000000252 0.000001894 28 6 -0.000001061 0.000000206 -0.000001196 29 6 0.000000501 0.000000930 0.000000134 30 6 -0.000001131 0.000001289 0.000001798 31 6 -0.000002329 -0.000001690 0.000001921 32 1 0.000001478 -0.000003129 -0.000001661 33 1 0.000002924 -0.000000611 0.000000924 34 1 0.000000905 -0.000004314 0.000001786 35 1 -0.000000473 0.000001191 0.000000508 36 1 -0.000000581 0.000001307 0.000001204 37 1 0.000001930 0.000000328 0.000000163 38 1 0.000000944 -0.000000671 -0.000000265 39 1 -0.000000783 -0.000002220 -0.000001735 40 1 -0.000001527 -0.000001554 -0.000000956 41 1 -0.000000881 -0.000000683 -0.000000585 42 1 -0.000000688 0.000000868 -0.000000006 43 1 -0.000000161 0.000002084 0.000001108 44 1 0.000000353 0.000000752 0.000001483 45 1 0.000001396 -0.000000209 -0.000000080 46 1 -0.000001345 0.000001184 0.000000459 47 1 -0.000001460 0.000002261 0.000000924 48 1 -0.000001893 0.000002256 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005201 RMS 0.000001195 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 1.24D-09 DEPred=-5.29D-11 R=-2.34D+01 Trust test=-2.34D+01 RLast= 3.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00172 0.00275 0.00349 0.00530 Eigenvalues --- 0.00627 0.00762 0.00941 0.01106 0.01414 Eigenvalues --- 0.01670 0.01802 0.01868 0.01990 0.02018 Eigenvalues --- 0.02088 0.02143 0.02154 0.02174 0.02188 Eigenvalues --- 0.02203 0.02214 0.02239 0.02244 0.02263 Eigenvalues --- 0.02299 0.02316 0.02371 0.02474 0.02554 Eigenvalues --- 0.02637 0.03022 0.03553 0.03905 0.04611 Eigenvalues --- 0.04826 0.04871 0.05076 0.05239 0.05514 Eigenvalues --- 0.05575 0.05784 0.06271 0.06504 0.06877 Eigenvalues --- 0.07689 0.07804 0.08439 0.09080 0.11959 Eigenvalues --- 0.13550 0.13800 0.14693 0.14964 0.15070 Eigenvalues --- 0.15407 0.15670 0.15785 0.15934 0.15985 Eigenvalues --- 0.16006 0.16025 0.16061 0.16391 0.17004 Eigenvalues --- 0.17782 0.19128 0.20112 0.20619 0.21408 Eigenvalues --- 0.22058 0.22271 0.22551 0.23127 0.23337 Eigenvalues --- 0.23636 0.24030 0.24432 0.24622 0.24712 Eigenvalues --- 0.25057 0.25218 0.25780 0.25969 0.26730 Eigenvalues --- 0.28819 0.29180 0.29787 0.30733 0.30950 Eigenvalues --- 0.32258 0.33596 0.34045 0.34464 0.34619 Eigenvalues --- 0.34670 0.34704 0.34815 0.35076 0.35310 Eigenvalues --- 0.35496 0.35523 0.35524 0.35570 0.35603 Eigenvalues --- 0.35735 0.35959 0.36162 0.36283 0.36991 Eigenvalues --- 0.38084 0.38409 0.40412 0.41374 0.41668 Eigenvalues --- 0.42481 0.42923 0.43889 0.45486 0.45800 Eigenvalues --- 0.46096 0.46576 0.47100 0.47292 0.47934 Eigenvalues --- 0.48222 0.48475 0.49183 0.50057 0.51057 Eigenvalues --- 0.52143 0.53051 0.53421 0.56176 0.59791 Eigenvalues --- 0.63293 0.66062 1.26445 Eigenvalue 1 is 4.35D-07 Eigenvector: D73 D74 D75 D76 D68 1 -0.37637 -0.34989 -0.34482 -0.31834 0.22843 D66 D64 D67 D65 D13 1 0.22547 0.18869 0.18126 0.17830 -0.14840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-7.13231061D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01945 0.25404 0.02305 1.01859 -0.31513 Iteration 1 RMS(Cart)= 0.00046139 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00000 -0.00002 0.00001 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 -0.00003 -0.00002 3.24651 R3 2.55980 0.00000 0.00000 0.00000 -0.00001 2.55980 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54157 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55559 0.00000 0.00000 -0.00003 -0.00002 2.55557 R8 2.54007 0.00000 0.00001 -0.00003 -0.00002 2.54005 R9 2.73575 0.00000 0.00001 0.00000 0.00001 2.73575 R10 2.49455 0.00000 0.00000 -0.00001 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49738 0.00000 -0.00001 0.00002 0.00001 2.49739 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00001 -0.00002 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 -0.00001 -0.00001 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93578 0.00000 0.00001 -0.00003 -0.00002 2.93576 R19 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 -0.00001 0.00001 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 -0.00002 -0.00003 2.84682 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 R26 2.06365 0.00000 0.00000 -0.00002 -0.00002 2.06363 R27 2.06423 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71255 0.00000 0.00001 0.00001 0.00002 2.71257 R33 2.64610 0.00000 0.00001 -0.00002 -0.00001 2.64609 R34 2.64537 0.00000 0.00000 0.00001 0.00001 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64504 0.00000 0.00000 -0.00001 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 -0.00002 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63382 0.00000 -0.00001 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61784 0.00000 0.00000 -0.00001 0.00000 2.61784 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 -0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56335 A2 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0.00000 -0.00005 0.00003 -0.00001 3.13178 D122 0.00070 0.00000 0.00000 -0.00004 -0.00004 0.00066 D123 -0.00871 0.00000 -0.00003 0.00001 -0.00002 -0.00873 D124 -3.13980 0.00000 0.00002 -0.00006 -0.00004 -3.13984 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002436 0.000006 NO RMS Displacement 0.000461 0.000004 NO Predicted change in Energy=-1.738055D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992957 7.927388 6.677130 2 9 0 -2.006638 10.812498 2.835867 3 9 0 2.412267 9.469338 -0.000002 4 8 0 1.073025 8.393060 4.471365 5 7 0 1.117321 11.169575 5.084406 6 7 0 2.152354 10.906225 5.913987 7 7 0 2.698967 12.551581 4.462324 8 7 0 -0.511390 7.358107 6.486154 9 7 0 3.789841 4.282442 11.978755 10 6 0 3.071632 11.759517 5.502443 11 6 0 1.463333 12.145786 4.227674 12 6 0 -0.104724 10.395818 5.145547 13 6 0 -0.064366 9.168828 4.193525 14 6 0 -1.365192 8.319400 4.372133 15 6 0 -1.374023 7.104284 3.433395 16 6 0 -1.499445 7.859177 5.800292 17 6 0 -2.209337 7.235374 8.040401 18 6 0 -0.890994 7.006924 7.765210 19 6 0 2.997909 4.744655 11.268481 20 6 0 0.109630 6.428869 8.681320 21 6 0 -0.108277 6.398887 10.064185 22 6 0 0.832965 5.844166 10.916376 23 6 0 2.017490 5.316362 10.389623 24 6 0 2.251097 5.348549 9.010485 25 6 0 1.300377 5.902080 8.167255 26 6 0 0.062707 9.652384 2.751525 27 6 0 1.188196 9.325396 1.997257 28 6 0 1.313488 9.799682 0.701722 29 6 0 0.353261 10.600397 0.105995 30 6 0 -0.775242 10.932750 0.847079 31 6 0 -0.898933 10.457879 2.141505 32 1 0 4.042947 11.816863 5.973058 33 1 0 0.793306 12.525436 3.469807 34 1 0 0.904235 7.945623 5.320231 35 1 0 -2.219680 8.957163 4.135889 36 1 0 -2.757871 7.021730 8.945606 37 1 0 -1.011330 6.826290 10.485786 38 1 0 0.658481 5.826405 11.985953 39 1 0 3.169660 4.939721 8.605373 40 1 0 1.475054 5.923329 7.098064 41 1 0 1.961412 8.705174 2.430142 42 1 0 0.485728 10.953949 -0.909237 43 1 0 -1.558523 11.556083 0.432774 44 1 0 -0.946136 11.044829 4.901182 45 1 0 -0.209897 10.061026 6.177842 46 1 0 -0.495060 6.482075 3.614499 47 1 0 -2.270810 6.503176 3.599738 48 1 0 -1.365221 7.426759 2.389837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904282 0.000000 3 F 8.728009 5.419682 0.000000 4 O 4.649135 4.244156 4.790101 0.000000 5 N 5.472013 3.865559 5.515333 2.843733 0.000000 6 N 5.994171 5.175018 6.091589 3.092266 1.352350 7 N 7.660713 5.273754 5.430909 4.465094 2.190555 8 N 2.553181 5.243394 7.421273 2.764213 4.375486 9 N 9.348754 12.642515 13.126012 8.979931 10.104801 10 C 7.269411 5.813458 5.996380 4.048529 2.083775 11 C 6.607059 3.969317 5.092848 3.780831 1.344136 12 C 4.096435 3.020847 5.802610 2.419226 1.447699 13 C 4.035606 2.883974 4.879517 1.404518 2.488582 14 C 2.848912 2.997850 5.891275 2.441347 3.846258 15 C 3.717562 3.808950 5.631846 2.954043 5.045714 16 C 1.733227 4.215111 7.178964 2.944262 4.280034 17 C 1.717979 6.318550 9.539282 4.985193 5.939907 18 C 2.539571 6.326569 8.790536 4.077764 5.343004 19 C 8.191506 11.531400 12.232919 7.950901 9.113670 20 C 3.986023 7.606846 9.482191 4.744460 6.035521 21 C 4.704236 8.679419 10.819827 6.054076 7.004266 22 C 6.078545 9.901631 11.610485 6.934887 7.902703 23 C 6.760521 10.171546 11.195864 6.736755 7.950832 24 C 6.292461 9.279491 9.909377 5.591110 7.112235 25 C 4.975446 7.966947 8.981409 4.462765 6.106060 26 C 5.265270 2.373850 3.622822 2.358917 2.975973 27 C 6.429438 3.622390 2.346937 2.646455 3.596736 28 C 7.599766 4.074752 1.344939 4.030709 4.595977 29 C 7.843594 3.614736 2.351603 4.944376 5.068760 30 C 6.923868 2.342237 3.608231 4.795994 4.646807 31 C 5.600019 1.354586 4.065380 3.685152 3.637644 32 H 8.070172 6.888265 6.621739 4.774719 3.125375 33 H 6.764964 3.343010 4.899014 4.261208 2.133138 34 H 4.126696 4.781654 5.735917 0.974301 3.239580 35 H 2.848912 2.275458 6.230798 3.357479 4.114611 36 H 2.453868 7.229328 10.618145 6.047739 6.865172 37 H 4.432282 8.683418 11.342771 6.555346 7.250529 38 H 6.777222 10.755838 12.649499 7.951641 8.740214 39 H 7.114923 9.724751 9.754156 5.780264 7.444487 40 H 4.914932 7.361554 7.989686 3.627774 5.630798 41 H 6.571730 4.511192 2.587048 2.247941 3.718989 42 H 8.877741 4.500855 2.596600 5.987816 6.030685 43 H 7.363220 2.555109 4.506548 5.765412 5.380261 44 H 4.130606 2.333274 6.146759 3.360601 2.075329 45 H 3.542192 3.868046 6.737328 2.709255 2.045969 46 H 4.208103 4.652279 5.517328 2.616290 5.170402 47 H 3.467018 4.384467 6.609649 3.938607 5.954742 48 H 4.613137 3.474707 4.914558 3.348363 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473483 6.432297 0.000000 9 N 9.128926 11.227885 7.624235 0.000000 10 C 1.320055 1.359446 5.760047 9.917918 0.000000 11 C 2.203386 1.321560 5.649967 11.283797 2.088268 12 C 2.438322 3.602054 3.345189 9.961613 3.475095 13 C 3.300362 4.376218 2.955451 9.967020 4.273104 14 C 4.630563 5.868295 2.474297 10.036537 5.726902 15 C 5.748342 6.879026 3.182437 10.375522 6.761361 16 C 4.757423 6.437040 1.302971 8.884987 6.016320 17 C 6.084499 8.071935 2.305162 7.760191 7.402549 18 C 5.281434 7.385126 1.379642 6.861995 6.588600 19 C 8.206737 10.361527 6.481972 1.159864 9.080799 20 C 5.646023 7.873512 2.463311 5.387409 6.877101 21 C 6.530750 8.781635 3.726245 4.831173 7.723837 22 C 7.238034 9.493481 4.870952 3.508667 8.325484 23 C 7.162129 9.377936 5.079471 2.595295 8.155366 24 C 6.362847 8.530535 4.247576 3.509265 7.353921 25 C 5.553787 7.739407 2.868556 4.831996 6.674439 26 C 3.992482 4.275751 4.420492 11.307943 4.589247 27 C 4.332365 4.332118 5.187390 11.481734 4.664611 28 C 5.394056 4.861546 6.538434 12.796239 5.475303 29 C 6.087942 5.318558 7.208780 13.881249 6.152621 30 C 5.851929 5.268846 6.681830 13.747028 6.095440 31 C 4.872677 4.765991 5.351145 12.525658 5.362419 32 H 2.099307 2.151374 6.394197 9.638462 1.080842 33 H 3.231543 2.148795 6.123877 12.219998 3.147858 34 H 3.267340 5.017162 1.925759 8.129056 4.390511 35 H 5.106384 6.100778 3.316472 10.930595 6.141550 36 H 6.956316 8.969735 3.347944 7.718563 8.263480 37 H 6.896094 9.100953 4.065688 5.634835 8.114247 38 H 8.056364 10.295463 5.827735 3.491316 9.113781 39 H 6.624021 8.679103 4.887720 3.492326 7.493157 40 H 5.166239 7.237321 2.525664 5.645520 6.257488 41 H 4.125319 4.412323 4.937669 10.680811 4.472206 42 H 7.023980 6.025323 8.283486 14.883766 6.960278 43 H 6.651061 5.945965 7.440625 14.656756 6.868861 44 H 3.262764 3.968586 4.036467 10.874346 4.124894 45 H 2.522739 4.196112 2.737102 9.112658 3.756257 46 H 5.645313 6.910827 3.002350 9.651919 6.643570 47 H 6.656348 7.875655 3.486813 10.576912 7.732470 48 H 6.074508 6.861240 4.184920 11.331757 6.938787 11 12 13 14 15 11 C 0.000000 12 C 2.522634 0.000000 13 C 3.346238 1.553537 0.000000 14 C 4.760531 2.549208 1.563834 0.000000 15 C 5.839368 3.921324 2.560340 1.535518 0.000000 16 C 5.442995 2.967909 2.521178 1.506474 2.487528 17 C 7.220633 4.774723 4.810156 3.917126 4.683956 18 C 6.668202 4.354934 4.256063 3.668845 4.359750 19 C 10.329793 8.891136 8.888523 8.909269 9.277404 20 C 7.372287 5.318300 5.260984 4.931358 5.495283 21 C 8.340364 6.337860 6.491468 6.137398 6.787273 22 C 9.211217 7.409404 7.553497 7.333880 7.902766 23 C 9.215082 7.602960 7.587309 7.528012 7.942804 24 C 8.348550 6.779570 6.569552 6.589219 6.879538 25 C 7.384491 5.594524 5.322095 5.229880 5.568405 26 C 3.218358 2.512383 1.526217 2.538132 3.003657 27 C 3.606253 3.567797 2.533183 3.629305 3.682499 28 C 4.237806 4.702582 3.806461 4.778962 4.685074 29 C 4.539684 5.064453 4.351058 5.133806 5.126199 30 C 4.232150 4.383459 3.849086 4.427600 4.658832 31 C 3.575113 3.107875 2.562994 3.125091 3.625092 32 H 3.131926 4.461762 5.200850 6.636503 7.615895 33 H 1.080478 2.854791 3.539235 4.812904 5.838453 34 H 4.375801 2.655554 1.924548 2.487750 3.075462 35 H 4.872404 2.749941 2.166449 1.092110 2.154483 36 H 8.144531 5.732722 5.869180 4.953802 5.683865 37 H 8.578167 6.487034 6.780617 6.303280 7.067181 38 H 10.038588 8.261547 8.509773 8.263203 8.883147 39 H 8.602510 7.242996 6.914382 7.064520 7.216630 40 H 6.852608 5.129442 4.619461 4.608562 4.789749 41 H 3.913696 3.807968 2.725486 3.871233 3.833340 42 H 5.363212 6.109055 5.433915 6.185436 6.094017 43 H 4.886781 5.066554 4.698376 5.102161 5.371804 44 H 2.733361 1.090369 2.190360 2.807751 4.226747 45 H 3.308939 1.090312 2.180530 2.761984 4.198751 46 H 6.024028 4.220646 2.781980 2.169540 1.092025 47 H 6.795379 4.715306 3.510937 2.171499 1.092350 48 H 5.800653 4.242416 2.824945 2.174006 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226534 1.365997 0.000000 19 C 7.734827 6.613592 5.702134 0.000000 20 C 3.596558 2.537485 1.474670 4.227545 0.000000 21 C 4.716840 3.034776 2.503526 3.719570 1.400249 22 C 5.972833 4.411609 3.775432 2.453545 2.420861 23 C 6.316384 5.202645 4.266711 1.435431 2.792114 24 C 5.538517 4.939296 3.764791 2.453765 2.421017 25 C 4.155929 3.756575 2.486851 3.720061 1.399875 26 C 3.866638 6.243103 5.748482 10.258644 6.749498 27 C 4.882242 7.240926 6.554969 10.498278 7.364093 28 C 6.137879 8.534763 7.908988 11.834144 8.745607 29 C 6.585729 8.991390 8.551304 12.879634 9.539246 30 C 5.874150 8.214079 7.955252 12.693888 9.079827 31 C 4.527758 6.848261 6.598122 11.451114 7.747213 32 H 6.812579 8.022157 7.119767 8.896613 7.199732 33 H 5.697529 7.608610 7.193144 11.234774 8.049559 34 H 2.452675 4.195010 3.175205 7.071870 3.772116 35 H 2.120035 4.267304 4.329066 9.789910 5.699026 36 H 3.489693 1.079782 2.208797 6.611341 2.940049 37 H 4.822755 2.753630 2.729220 4.584737 2.161155 38 H 6.859389 5.077101 4.648566 2.675420 3.403645 39 H 6.179988 5.875613 4.633370 2.675760 3.403986 40 H 3.778805 4.022958 2.686530 4.593554 2.150966 41 H 4.904198 7.143561 6.283568 9.740446 6.905642 42 H 7.650902 10.059184 9.629143 13.898317 10.611153 43 H 6.517733 8.773145 8.654771 13.585624 9.854418 44 H 3.356029 5.095324 4.950795 9.787246 6.058975 45 H 2.579461 3.930801 3.508728 8.029224 4.422902 46 H 2.771803 4.805706 4.202456 8.590862 5.103054 47 H 2.697439 4.501042 4.416878 9.468971 5.611995 48 H 3.440378 5.716470 5.412558 10.249922 6.538633 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407624 1.399694 0.000000 24 C 2.789290 2.426758 1.399153 0.000000 25 C 2.414429 2.789175 2.407538 1.386111 0.000000 26 C 8.005590 9.042158 8.997934 7.904849 6.702741 27 C 8.678745 9.581014 9.337660 8.132062 7.056950 28 C 10.061935 10.964313 10.698187 9.472447 8.421737 29 C 10.818099 11.820161 11.680912 10.510644 9.378439 30 C 10.293483 11.396085 11.419427 10.343269 9.121447 31 C 8.936969 10.064005 10.147521 9.121997 7.867778 32 H 7.957665 8.391274 8.115728 7.367209 6.879014 33 H 9.046174 10.004616 10.067434 9.183244 8.135845 34 H 5.091431 5.978131 5.818169 4.709226 3.526832 35 H 6.793195 8.061291 8.385597 7.534696 6.162487 36 H 2.942703 4.262006 5.272337 5.281430 4.281218 37 H 1.084401 2.133401 3.385687 3.873456 3.402020 38 H 2.146822 1.083861 2.157618 3.408545 3.873011 39 H 3.873263 3.408651 2.157059 1.083981 2.147627 40 H 3.395727 3.872732 3.390724 2.142422 1.083574 41 H 8.239004 9.026347 8.651043 7.392684 6.419405 42 H 11.896109 12.887031 12.719785 11.529871 10.419584 43 H 11.021069 12.175842 12.282542 11.252725 9.998162 44 H 6.995955 8.148292 8.468849 7.717272 6.493221 45 H 5.340904 6.428311 6.724002 6.023936 4.851343 46 H 6.461809 7.449026 7.319434 6.159784 4.928243 47 H 6.817367 7.975017 8.117917 7.145417 5.828971 48 H 7.844236 8.946423 8.938293 7.824940 6.542829 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405793 1.385300 0.000000 29 C 2.825240 2.428913 1.384944 0.000000 30 C 2.443032 2.785962 2.380706 1.390390 0.000000 31 C 1.394883 2.378957 2.720478 2.394077 1.384319 32 H 5.559277 5.492176 6.269446 7.036761 7.090293 33 H 3.050267 3.544657 3.919517 3.900595 3.446112 34 H 3.196788 3.609233 4.993560 5.877045 5.634949 35 H 2.758457 4.040168 4.998661 5.055718 4.099465 36 H 7.296756 8.316121 9.604926 10.031188 9.209399 37 H 8.304165 9.118035 10.486836 11.128614 10.479667 38 H 10.013377 10.597055 11.981228 12.806934 12.337132 39 H 8.132029 8.174811 9.462151 10.593149 10.567392 40 H 5.898557 6.137962 7.481003 8.486602 8.320633 41 H 2.146060 1.081631 2.145970 3.402893 3.867487 42 H 3.908221 3.404902 2.147721 1.083163 2.162207 43 H 3.410140 3.868855 3.377235 2.162184 1.083385 44 H 2.752762 3.993070 4.928667 4.987963 4.059251 45 H 3.461351 4.469128 5.690069 6.121715 5.431072 46 H 3.332670 3.678763 4.770915 5.476297 5.248392 47 H 4.010271 4.743163 5.666802 5.989926 5.425402 48 H 2.668932 3.206069 3.956763 4.270959 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.399204 0.000000 33 H 2.983763 4.162753 0.000000 34 H 4.434765 5.026349 4.940754 0.000000 35 H 2.823843 7.125557 4.717448 3.490663 0.000000 36 H 7.845927 8.836315 8.537330 5.235260 5.212383 37 H 9.100994 8.415239 9.217425 5.621855 6.806021 38 H 10.990416 9.137565 10.836048 6.998809 8.927988 39 H 9.422585 7.415308 9.463835 4.995974 8.072244 40 H 7.124986 6.526366 7.564181 2.752489 5.624028 41 H 3.367025 5.154381 4.127926 3.169725 4.522676 42 H 3.386797 7.795153 4.662639 6.930472 6.062976 43 H 2.135620 7.882843 3.961604 6.556510 4.572151 44 H 2.821800 5.160998 2.695680 3.633807 2.562409 45 H 4.113913 4.605603 3.796470 2.540023 3.070393 46 H 4.259090 7.390283 6.180860 2.647551 3.061409 47 H 4.432626 8.586701 6.758203 3.888658 2.512394 48 H 3.076814 7.833311 5.641105 3.742574 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.726941 2.457344 0.000000 39 H 6.291752 4.957396 4.303551 0.000000 40 H 4.747372 4.298151 4.956576 2.472076 0.000000 41 H 8.219300 8.789812 10.064714 7.332938 5.455704 42 H 11.095098 12.211687 13.878309 11.571613 9.508037 43 H 9.719419 11.123552 13.085116 11.529238 9.238863 44 H 5.985405 6.999152 8.944313 8.242158 6.076036 45 H 4.836322 5.446485 7.240183 6.598643 4.561404 46 H 5.816549 6.899247 8.475955 6.381055 4.040888 47 H 5.392998 7.007734 8.908836 7.556420 5.158100 48 H 6.714285 8.125896 9.936898 8.086000 5.700426 41 42 43 44 45 41 H 0.000000 42 H 4.287900 0.000000 43 H 4.950465 2.518436 0.000000 44 H 4.475920 5.984936 4.539060 0.000000 45 H 4.538521 7.176900 6.087675 1.771942 0.000000 46 H 3.518399 6.436131 6.082753 4.762117 4.411456 47 H 4.912073 6.909323 6.005738 4.906642 4.853069 48 H 3.564050 5.172134 4.573705 4.424129 4.756376 46 47 48 46 H 0.000000 47 H 1.775936 0.000000 48 H 1.774656 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): 0.2319072 0.0729751 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4884931057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4460368831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000815 -0.000018 -0.000050 Rot= 1.000000 -0.000001 0.000011 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 8.22D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1639 136. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752771 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003259 0.000004226 -0.000004088 2 9 -0.000000064 0.000003972 0.000002425 3 9 -0.000003838 0.000000622 0.000003082 4 8 0.000001605 -0.000000547 -0.000005770 5 7 -0.000019977 -0.000009742 0.000002211 6 7 0.000007164 0.000006507 -0.000000818 7 7 -0.000002195 -0.000016867 0.000001301 8 7 -0.000005814 -0.000008996 -0.000005770 9 7 0.000010142 -0.000004040 -0.000000139 10 6 0.000018449 0.000011069 0.000001228 11 6 0.000008142 0.000009078 -0.000002812 12 6 0.000002275 0.000010438 -0.000001048 13 6 -0.000007599 -0.000006002 0.000003955 14 6 -0.000003851 0.000010275 -0.000005906 15 6 -0.000007983 0.000005470 -0.000002085 16 6 -0.000002745 0.000002742 0.000002892 17 6 0.000006160 0.000000072 0.000002098 18 6 0.000000482 0.000001155 0.000012819 19 6 -0.000017940 -0.000003470 -0.000001383 20 6 0.000001518 0.000003437 -0.000007982 21 6 -0.000005712 -0.000003260 0.000002835 22 6 0.000000924 -0.000001566 0.000004979 23 6 0.000012446 -0.000003214 -0.000000248 24 6 -0.000001944 -0.000003090 0.000001306 25 6 -0.000001670 0.000003439 -0.000005709 26 6 0.000003764 -0.000010403 -0.000004911 27 6 -0.000005997 -0.000001104 0.000001285 28 6 0.000003936 0.000001360 -0.000004648 29 6 -0.000002003 -0.000002558 -0.000002057 30 6 -0.000000550 0.000003113 0.000004526 31 6 -0.000003644 -0.000000646 -0.000003587 32 1 0.000002955 -0.000003578 -0.000000950 33 1 0.000002930 0.000002276 0.000003727 34 1 -0.000002274 0.000005189 -0.000000429 35 1 0.000000650 -0.000002549 0.000000581 36 1 0.000001056 0.000000167 -0.000000593 37 1 0.000004827 -0.000001245 -0.000002246 38 1 0.000003114 -0.000000733 -0.000000672 39 1 -0.000000312 -0.000001100 -0.000001054 40 1 -0.000003366 -0.000001769 0.000001521 41 1 0.000000216 -0.000001867 0.000002347 42 1 -0.000000046 0.000000862 0.000001758 43 1 0.000000136 0.000002664 0.000002853 44 1 0.000003682 -0.000004018 0.000002772 45 1 0.000001239 0.000000178 -0.000002397 46 1 0.000004982 -0.000003071 0.000000512 47 1 0.000000406 0.000004442 0.000000621 48 1 -0.000000420 0.000002681 0.000003668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019977 RMS 0.000005221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013647 RMS 0.000003643 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 1.16D-08 DEPred=-1.74D-09 R=-6.65D+00 Trust test=-6.65D+00 RLast= 1.48D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00138 0.00264 0.00414 0.00559 Eigenvalues --- 0.00663 0.00724 0.01040 0.01208 0.01346 Eigenvalues --- 0.01676 0.01840 0.01894 0.01997 0.02020 Eigenvalues --- 0.02078 0.02109 0.02155 0.02164 0.02188 Eigenvalues --- 0.02204 0.02212 0.02234 0.02240 0.02256 Eigenvalues --- 0.02271 0.02309 0.02373 0.02475 0.02546 Eigenvalues --- 0.02635 0.03086 0.03445 0.04354 0.04501 Eigenvalues --- 0.04789 0.05040 0.05125 0.05176 0.05547 Eigenvalues --- 0.05579 0.05902 0.06325 0.06402 0.06940 Eigenvalues --- 0.07848 0.07997 0.08305 0.09109 0.12160 Eigenvalues --- 0.13560 0.13850 0.14569 0.15034 0.15240 Eigenvalues --- 0.15600 0.15665 0.15832 0.15949 0.15988 Eigenvalues --- 0.16004 0.16028 0.16041 0.16379 0.17361 Eigenvalues --- 0.18187 0.19579 0.19862 0.20760 0.21356 Eigenvalues --- 0.22049 0.22286 0.22486 0.22921 0.23213 Eigenvalues --- 0.23561 0.24117 0.24513 0.24555 0.24734 Eigenvalues --- 0.25075 0.25613 0.25703 0.26234 0.26506 Eigenvalues --- 0.29024 0.29406 0.29877 0.30635 0.31127 Eigenvalues --- 0.32942 0.33589 0.34391 0.34500 0.34628 Eigenvalues --- 0.34710 0.34795 0.35064 0.35283 0.35380 Eigenvalues --- 0.35496 0.35526 0.35538 0.35562 0.35636 Eigenvalues --- 0.35795 0.36058 0.36257 0.36640 0.37012 Eigenvalues --- 0.38201 0.39078 0.40915 0.41391 0.42075 Eigenvalues --- 0.42478 0.42864 0.44599 0.45569 0.45671 Eigenvalues --- 0.46227 0.46756 0.47167 0.47524 0.47902 Eigenvalues --- 0.48213 0.48560 0.49131 0.50091 0.50974 Eigenvalues --- 0.52042 0.52917 0.53454 0.56234 0.59645 Eigenvalues --- 0.63504 0.66253 1.27324 Eigenvalue 1 is 7.91D-07 Eigenvector: D75 D73 D76 D74 D18 1 -0.36535 -0.36362 -0.35251 -0.35078 0.19391 D19 D13 D17 D65 D12 1 0.19179 -0.18385 0.17549 0.16102 -0.15886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-6.78553702D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01839 0.01795 0.42595 0.32046 0.21725 Iteration 1 RMS(Cart)= 0.00043740 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24651 0.00001 0.00003 0.00000 0.00003 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54157 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55557 0.00001 0.00003 0.00000 0.00003 2.55560 R8 2.54005 0.00001 0.00003 0.00000 0.00002 2.54007 R9 2.73575 0.00001 0.00000 0.00000 0.00000 2.73576 R10 2.49454 0.00001 0.00001 0.00000 0.00001 2.49455 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49739 0.00000 -0.00002 0.00000 -0.00002 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60715 0.00001 0.00002 0.00000 0.00002 2.60716 R15 2.19183 0.00001 0.00001 0.00000 0.00001 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93576 0.00001 0.00003 0.00000 0.00003 2.93579 R19 2.06050 -0.00001 -0.00002 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00001 0.00002 0.00000 0.00002 2.84684 R25 2.06379 0.00000 -0.00001 0.00000 -0.00001 2.06378 R26 2.06363 0.00001 0.00002 0.00000 0.00002 2.06365 R27 2.06424 0.00000 -0.00001 0.00000 -0.00001 2.06423 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00001 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64609 0.00001 0.00002 0.00000 0.00002 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64504 0.00000 0.00001 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61937 0.00001 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63382 -0.00001 -0.00001 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00001 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61784 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86055 -0.00001 -0.00001 0.00000 -0.00001 1.86054 A3 1.91283 -0.00001 -0.00004 0.00000 -0.00004 1.91280 A4 2.11306 0.00001 0.00002 0.00000 0.00002 2.11308 A5 2.25543 0.00001 0.00001 0.00000 0.00000 2.25544 A6 1.78838 0.00001 0.00003 0.00000 0.00003 1.78840 A7 1.78570 0.00001 0.00003 0.00000 0.00003 1.78572 A8 1.95762 0.00001 0.00002 0.00000 0.00002 1.95764 A9 2.00893 -0.00001 -0.00003 0.00000 -0.00003 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15146 0.00001 0.00002 0.00000 0.00002 2.15148 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95446 0.00001 0.00003 0.00000 0.00003 1.95449 A16 1.90054 0.00000 0.00002 0.00000 0.00002 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00001 1.86036 A18 1.93138 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91791 0.00000 -0.00004 0.00000 -0.00004 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91352 0.00000 -0.00002 0.00000 -0.00002 1.91350 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86970 0.00000 -0.00003 0.00000 -0.00003 1.86967 A24 1.91495 0.00001 0.00003 0.00000 0.00003 1.91498 A25 1.90808 0.00000 0.00003 0.00000 0.00003 1.90811 A26 1.92758 -0.00001 -0.00003 0.00000 -0.00003 1.92755 A27 1.94421 -0.00001 -0.00005 0.00000 -0.00005 1.94415 A28 1.92660 0.00001 0.00002 0.00000 0.00002 1.92662 A29 1.88486 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88993 0.00000 0.00002 0.00000 0.00002 1.88996 A33 1.92290 0.00000 0.00000 0.00000 -0.00001 1.92289 A34 1.92526 0.00000 0.00000 0.00000 0.00001 1.92527 A35 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92878 A36 1.89863 0.00000 0.00001 0.00000 0.00001 1.89865 A37 1.89671 0.00000 -0.00001 0.00000 -0.00001 1.89670 A38 1.89080 0.00000 0.00001 0.00000 0.00001 1.89081 A39 1.98479 0.00000 -0.00001 0.00000 0.00000 1.98479 A40 2.14643 0.00001 0.00002 0.00000 0.00002 2.14646 A41 2.15187 0.00000 -0.00002 0.00000 -0.00002 2.15185 A42 1.92593 0.00000 0.00001 0.00000 0.00002 1.92595 A43 2.10973 0.00000 -0.00002 0.00000 -0.00003 2.10970 A44 2.24731 0.00000 0.00001 0.00000 0.00001 2.24732 A45 1.99297 -0.00001 -0.00003 0.00000 -0.00003 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20840 0.00001 0.00003 0.00000 0.00003 2.20843 A48 2.11334 0.00000 0.00001 0.00000 0.00001 2.11335 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07942 0.00000 -0.00002 0.00000 -0.00002 2.07940 A51 2.10628 0.00000 0.00002 0.00000 0.00002 2.10630 A52 2.10031 0.00000 -0.00001 0.00000 -0.00001 2.10031 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09917 0.00000 0.00001 0.00000 0.00001 2.09918 A56 2.09605 0.00000 -0.00001 0.00000 -0.00001 2.09604 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09281 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09853 0.00000 -0.00002 0.00000 -0.00002 2.09851 A60 2.08784 0.00000 0.00002 0.00000 0.00002 2.08785 A61 2.09577 0.00000 -0.00001 0.00000 -0.00001 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08529 0.00000 -0.00001 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 -0.00001 -0.00001 0.00000 0.00000 2.09926 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13975 A68 2.04375 0.00000 0.00001 0.00000 0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08887 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10129 A72 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13828 0.00000 -0.00001 0.00000 -0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 -0.00001 0.00000 -0.00001 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00001 0.00000 0.00001 2.11826 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00001 0.00000 0.00001 2.05171 A83 2.14769 0.00000 -0.00001 0.00000 -0.00001 2.14768 A84 3.14141 0.00001 0.00011 0.00000 0.00012 3.14153 A85 3.14196 -0.00001 -0.00010 0.00000 -0.00010 3.14186 D1 0.00025 0.00000 0.00002 0.00000 0.00002 0.00027 D2 3.12764 0.00000 -0.00004 0.00000 -0.00004 3.12760 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00806 D4 -3.11315 0.00000 0.00003 0.00000 0.00003 -3.11312 D5 1.26501 0.00000 0.00010 0.00000 0.00010 1.26511 D6 -0.84834 -0.00001 0.00007 -0.00001 0.00006 -0.84828 D7 -2.94946 0.00000 0.00011 0.00000 0.00011 -2.94935 D8 0.00507 0.00000 -0.00001 0.00000 -0.00001 0.00506 D9 3.08685 0.00000 -0.00014 0.00000 -0.00014 3.08671 D10 -0.00609 0.00000 0.00004 0.00000 0.00003 -0.00606 D11 -3.14014 0.00000 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-3.13628 D30 0.95312 0.00000 0.00001 0.00000 0.00001 0.95313 D31 3.07519 0.00000 0.00003 0.00000 0.00004 3.07523 D32 -1.09168 0.00000 0.00004 0.00000 0.00004 -1.09164 D33 3.07709 0.00000 0.00006 0.00000 0.00006 3.07715 D34 -1.08402 0.00000 0.00008 0.00000 0.00008 -1.08394 D35 1.03229 0.00000 0.00009 0.00000 0.00009 1.03238 D36 -1.11091 0.00000 0.00002 0.00000 0.00002 -1.11090 D37 1.01116 0.00000 0.00004 0.00000 0.00004 1.01120 D38 3.12747 0.00000 0.00004 0.00000 0.00004 3.12752 D39 -1.04240 0.00000 -0.00008 -0.00001 -0.00009 -1.04249 D40 1.08944 0.00000 -0.00013 0.00000 -0.00013 1.08930 D41 -3.13068 0.00000 -0.00007 -0.00001 -0.00007 -3.13075 D42 3.12828 0.00000 -0.00009 -0.00001 -0.00010 3.12819 D43 -1.02306 -0.00001 -0.00013 -0.00001 -0.00014 -1.02320 D44 1.04001 0.00000 -0.00007 -0.00001 -0.00008 1.03993 D45 1.02375 -0.00001 -0.00013 -0.00001 -0.00014 1.02361 D46 -3.12760 -0.00001 -0.00018 0.00000 -0.00018 -3.12778 D47 -1.06452 0.00000 -0.00012 -0.00001 -0.00012 -1.06465 D48 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-0.00001 -0.00031 0.00001 -0.00030 1.36144 D67 0.30990 0.00000 -0.00025 0.00001 -0.00024 0.30966 D68 -2.84725 -0.00001 -0.00032 0.00001 -0.00031 -2.84755 D69 -0.01463 0.00000 -0.00003 0.00000 -0.00003 -0.01466 D70 3.13760 0.00000 0.00002 0.00000 0.00002 3.13762 D71 3.10453 0.00000 -0.00006 0.00000 -0.00005 3.10447 D72 -0.02642 0.00000 -0.00001 0.00000 -0.00001 -0.02643 D73 2.83141 0.00000 0.00054 0.00000 0.00053 2.83194 D74 -0.30792 0.00000 0.00050 0.00000 0.00050 -0.30742 D75 -0.32132 0.00000 0.00049 0.00000 0.00049 -0.32083 D76 2.82254 0.00000 0.00045 0.00000 0.00045 2.82299 D77 3.13264 0.00000 -0.00001 0.00000 -0.00001 3.13263 D78 -0.02744 0.00000 -0.00003 0.00000 -0.00003 -0.02747 D79 -0.01120 0.00000 0.00002 0.00000 0.00003 -0.01118 D80 3.11189 0.00000 0.00001 0.00000 0.00001 3.11190 D81 -3.13631 0.00000 0.00003 0.00000 0.00003 -3.13627 D82 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14057 0.00000 -0.00005 0.00000 -0.00005 -3.14062 D85 0.00731 0.00000 -0.00003 0.00000 -0.00003 0.00728 D86 3.13924 0.00000 -0.00003 0.00000 -0.00003 3.13922 D87 -3.11604 0.00000 -0.00002 0.00000 -0.00002 -3.11605 D88 0.01590 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13789 0.00000 0.00005 0.00000 0.00005 3.13794 D90 0.00035 0.00000 0.00002 0.00000 0.00002 0.00037 D91 0.00594 0.00000 0.00005 0.00000 0.00005 0.00598 D92 -3.13160 0.00000 0.00002 0.00000 0.00002 -3.13158 D93 -3.14152 0.00000 -0.00003 0.00000 -0.00003 -3.14155 D94 0.00327 0.00000 -0.00005 0.00000 -0.00005 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14080 0.00000 -0.00002 0.00000 -0.00002 3.14079 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00004 0.00000 0.00004 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D100 0.00330 0.00000 0.00005 0.00000 0.00005 0.00336 D101 -3.10978 0.00000 0.00010 0.00000 0.00009 -3.10969 D102 0.02721 0.00000 0.00004 0.00000 0.00004 0.02725 D103 0.00175 0.00000 0.00002 0.00000 0.00002 0.00177 D104 3.13874 0.00000 -0.00003 0.00000 -0.00003 3.13871 D105 -0.02206 0.00000 -0.00004 0.00000 -0.00003 -0.02209 D106 3.10887 0.00000 -0.00011 0.00000 -0.00010 3.10877 D107 -3.13283 0.00000 0.00004 0.00000 0.00004 -3.13280 D108 -0.00190 0.00000 -0.00003 0.00000 -0.00003 -0.00194 D109 3.13919 0.00000 -0.00004 0.00000 -0.00004 3.13915 D110 -0.00043 0.00000 -0.00003 0.00000 -0.00003 -0.00045 D111 0.00223 0.00000 0.00002 0.00000 0.00002 0.00225 D112 -3.13739 0.00000 0.00003 0.00000 0.00003 -3.13735 D113 -3.14046 0.00000 0.00005 0.00000 0.00005 -3.14041 D114 0.00067 0.00000 -0.00002 0.00000 -0.00002 0.00065 D115 -0.00085 0.00000 0.00003 0.00000 0.00003 -0.00082 D116 3.14028 0.00000 -0.00003 0.00000 -0.00003 3.14024 D117 0.00073 0.00000 -0.00004 0.00000 -0.00004 0.00070 D118 3.14122 0.00000 -0.00006 0.00000 -0.00006 3.14116 D119 -3.14039 0.00000 0.00003 0.00000 0.00003 -3.14037 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13178 0.00000 -0.00003 0.00000 -0.00003 3.13175 D122 0.00066 0.00000 0.00004 0.00000 0.00004 0.00070 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13984 0.00000 0.00006 0.00000 0.00006 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002303 0.000006 NO RMS Displacement 0.000437 0.000004 NO Predicted change in Energy=-1.275181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927850 6.677459 2 9 0 -2.006625 10.812457 2.835607 3 9 0 2.412499 9.468873 0.000277 4 8 0 1.072994 8.393393 4.471689 5 7 0 1.117141 11.170057 5.084225 6 7 0 2.152196 10.906941 5.913876 7 7 0 2.698831 12.551850 4.461748 8 7 0 -0.511449 7.358169 6.486301 9 7 0 3.789857 4.281573 11.978335 10 6 0 3.071496 11.760102 5.502098 11 6 0 1.463186 12.146041 4.227227 12 6 0 -0.104854 10.396227 5.145463 13 6 0 -0.064424 9.169051 4.193661 14 6 0 -1.365217 8.319595 4.372332 15 6 0 -1.373925 7.104418 3.433672 16 6 0 -1.499465 7.859424 5.800517 17 6 0 -2.209284 7.235686 8.040670 18 6 0 -0.890994 7.007040 7.765399 19 6 0 2.997836 4.743930 11.268250 20 6 0 0.109623 6.428797 8.681402 21 6 0 -0.108413 6.398257 10.064243 22 6 0 0.832817 5.843352 10.916333 23 6 0 2.017461 5.315878 10.389510 24 6 0 2.251190 5.348609 9.010406 25 6 0 1.300491 5.902343 8.167275 26 6 0 0.062708 9.652300 2.751563 27 6 0 1.188247 9.325192 1.997436 28 6 0 1.313648 9.799294 0.701841 29 6 0 0.353461 10.599913 0.105922 30 6 0 -0.775095 10.932392 0.846878 31 6 0 -0.898895 10.457699 2.141354 32 1 0 4.042817 11.817547 5.972690 33 1 0 0.793161 12.525548 3.469290 34 1 0 0.904153 7.946045 5.320589 35 1 0 -2.219744 8.957272 4.136017 36 1 0 -2.757812 7.022093 8.945889 37 1 0 -1.011558 6.825382 10.485913 38 1 0 0.658238 5.825187 11.985887 39 1 0 3.169848 4.940052 8.605234 40 1 0 1.475261 5.923976 7.098112 41 1 0 1.961442 8.705063 2.430500 42 1 0 0.486028 10.953344 -0.909337 43 1 0 -1.558326 11.555701 0.432442 44 1 0 -0.946314 11.045123 4.900991 45 1 0 -0.210025 10.061582 6.177805 46 1 0 -0.494873 6.482322 3.614804 47 1 0 -2.270638 6.503222 3.600059 48 1 0 -1.365157 7.426843 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649053 4.244136 4.790037 0.000000 5 N 5.472000 3.865498 5.515297 2.843767 0.000000 6 N 5.994173 5.174984 6.091506 3.092329 1.352365 7 N 7.660719 5.273626 5.430604 4.464998 2.190564 8 N 2.553176 5.243589 7.421123 2.764202 4.375913 9 N 9.348824 12.642829 13.125513 8.979875 10.105612 10 C 7.269429 5.813391 5.996169 4.048516 2.083813 11 C 6.607081 3.969212 5.092693 3.780790 1.344149 12 C 4.096430 3.020830 5.802585 2.419223 1.447700 13 C 4.035571 2.883962 4.879499 1.404516 2.488619 14 C 2.848937 2.997881 5.891252 2.441351 3.846300 15 C 3.717699 3.808877 5.631683 2.954039 5.045706 16 C 1.733226 4.215247 7.178899 2.944224 4.280187 17 C 1.717993 6.318785 9.539179 4.985104 5.940114 18 C 2.539594 6.326823 8.790382 4.077714 5.343409 19 C 8.191563 11.531744 12.232536 7.950902 9.114510 20 C 3.986055 7.607121 9.481943 4.744408 6.036085 21 C 4.704282 8.679951 10.819755 6.054168 7.005187 22 C 6.078597 9.902149 11.610344 6.934972 7.903677 23 C 6.760584 10.171878 11.195517 6.736744 7.951606 24 C 6.292509 9.279588 9.908836 5.590958 7.112681 25 C 4.975488 7.966989 8.980899 4.462559 6.106359 26 C 5.265278 2.373850 3.622808 2.358889 2.976025 27 C 6.429402 3.622389 2.346931 2.646405 3.596783 28 C 7.599783 4.074760 1.344933 4.030660 4.595965 29 C 7.843671 3.614742 2.351606 4.944328 5.068705 30 C 6.923989 2.342241 3.608237 4.795957 4.646735 31 C 5.600113 1.354588 4.065380 3.685128 3.637629 32 H 8.070182 6.888196 6.621474 4.774692 3.125411 33 H 6.765018 3.342908 4.898935 4.261198 2.133151 34 H 4.126559 4.781640 5.735838 0.974299 3.239674 35 H 2.848932 2.275565 6.230871 3.357493 4.114647 36 H 2.453863 7.229570 10.618043 6.047645 6.865371 37 H 4.432324 8.684129 11.342873 6.555525 7.251607 38 H 6.777275 10.756485 12.649456 7.951784 8.741348 39 H 7.114970 9.724691 9.753415 5.780014 7.444735 40 H 4.914974 7.361367 7.988991 3.627387 5.630751 41 H 6.571627 4.511184 2.587053 2.247873 3.719045 42 H 8.877840 4.500863 2.596602 5.987764 6.030593 43 H 7.363392 2.555110 4.506558 5.765375 5.380142 44 H 4.130589 2.333282 6.146803 3.360592 2.075338 45 H 3.542158 3.868057 6.737269 2.709210 2.045973 46 H 4.208274 4.652162 5.516984 2.616229 5.170363 47 H 3.467222 4.384472 6.609485 3.938574 5.954758 48 H 4.613239 3.474526 4.914453 3.348402 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473976 6.432654 0.000000 9 N 9.129902 11.228843 7.624245 0.000000 10 C 1.320060 1.359439 5.760483 9.918976 0.000000 11 C 2.203381 1.321551 5.650338 11.284633 2.088279 12 C 2.438352 3.602058 3.345589 9.962224 3.475132 13 C 3.300425 4.376160 2.955559 9.967151 4.273119 14 C 4.630649 5.868259 2.474293 10.036518 5.726944 15 C 5.748401 6.878866 3.182263 10.375180 6.761327 16 C 4.757609 6.437147 1.302971 8.885009 6.016480 17 C 6.084725 8.072167 2.305148 7.760264 7.402792 18 C 5.281891 7.385518 1.379651 6.862024 6.589041 19 C 8.207749 10.362505 6.482003 1.159868 9.081884 20 C 5.646687 7.874087 2.463317 5.387436 6.877752 21 C 6.531779 8.782670 3.726330 4.831212 7.724919 22 C 7.239149 9.494610 4.871026 3.508717 8.326677 23 C 7.163061 9.378802 5.079505 2.595292 8.156336 24 C 6.363439 8.530965 4.247541 3.509226 7.354480 25 C 5.554206 7.739653 2.868488 4.831980 6.674801 26 C 3.992531 4.275659 4.420516 11.307948 4.589235 27 C 4.332393 4.331976 5.187297 11.481498 4.664555 28 C 5.394011 4.861296 6.538352 12.795944 5.475150 29 C 6.087860 5.318274 7.208759 13.881082 6.152436 30 C 5.851850 5.268594 6.681892 13.747055 6.095280 31 C 4.872668 4.765850 5.351241 12.525779 5.362356 32 H 2.099312 2.151382 6.394622 9.639641 1.080843 33 H 3.231542 2.148777 6.124228 12.220768 3.147861 34 H 3.267492 5.017162 1.925724 8.129036 4.390598 35 H 5.106452 6.100776 3.316510 10.930665 6.141601 36 H 6.956531 8.969988 3.347935 7.718689 8.263732 37 H 6.897245 9.102197 4.065816 5.634880 8.115492 38 H 8.057633 10.296829 5.827833 3.491395 9.115182 39 H 6.624409 8.679275 4.887649 3.492251 7.493478 40 H 5.166294 7.237144 2.525517 5.645478 6.257443 41 H 4.125356 4.412197 4.937494 10.680428 4.472158 42 H 7.023852 6.024970 8.283460 14.883545 6.960029 43 H 6.650938 5.945671 7.440728 14.656864 6.868657 44 H 3.262789 3.968657 4.036824 10.875005 4.124963 45 H 2.522772 4.196157 2.737602 9.113381 3.756319 46 H 5.645348 6.910588 3.002146 9.651470 6.643481 47 H 6.656422 7.875533 3.486557 10.576429 7.732460 48 H 6.074522 6.861006 4.184778 11.331420 6.938698 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553552 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839254 3.921323 2.560290 1.535518 0.000000 16 C 5.443127 2.968065 2.521202 1.506484 2.487519 17 C 7.220871 4.774921 4.810178 3.917143 4.683960 18 C 6.668596 4.355304 4.256152 3.668868 4.359652 19 C 10.330654 8.891775 8.888698 8.909282 9.277112 20 C 7.372834 5.318774 5.261094 4.931364 5.495093 21 C 8.341326 6.338626 6.491762 6.137503 6.787095 22 C 9.212242 7.410184 7.553783 7.333967 7.902544 23 C 9.215861 7.603565 7.587473 7.528031 7.942547 24 C 8.348942 6.779909 6.569542 6.589149 6.879264 25 C 7.384728 5.594759 5.322028 5.229789 5.568166 26 C 3.218333 2.512421 1.526216 2.538103 3.003480 27 C 3.606210 3.567814 2.533173 3.629261 3.682300 28 C 4.237679 4.702579 3.806454 4.778947 4.684902 29 C 4.539510 5.064436 4.351046 5.133805 5.126038 30 C 4.231974 4.383438 3.849075 4.427616 4.658700 31 C 3.575023 3.107886 2.562990 3.125094 3.624947 32 H 3.131939 4.461797 5.200856 6.636539 7.615858 33 H 1.080476 2.854820 3.539242 4.812912 5.838337 34 H 4.375834 2.655589 1.924540 2.487725 3.075456 35 H 4.872427 2.749970 2.166467 1.092105 2.154476 36 H 8.144780 5.732906 5.869195 4.953812 5.683877 37 H 8.579331 6.487947 6.781024 6.303460 7.067055 38 H 10.039818 8.262452 8.510139 8.263332 8.882933 39 H 8.602670 7.243172 6.914256 7.064389 7.216329 40 H 6.852461 5.129388 4.619197 4.608381 4.789511 41 H 3.913670 3.807971 2.725465 3.871171 3.833157 42 H 5.362989 6.109020 5.433901 6.185448 6.093881 43 H 4.886556 5.066510 4.698362 5.102196 5.371714 44 H 2.733436 1.090362 2.190364 2.807751 4.226705 45 H 3.308982 1.090311 2.180513 2.762013 4.198778 46 H 6.023850 4.220626 2.781884 2.169544 1.092036 47 H 6.795306 4.715335 3.510896 2.171498 1.092344 48 H 5.800463 4.242358 2.824891 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227568 0.000000 21 C 4.716926 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411622 3.775457 2.453545 2.420882 23 C 6.316427 5.202700 4.266743 1.435424 2.792144 24 C 5.538501 4.939360 3.764805 2.453768 2.421024 25 C 4.155894 3.756641 2.486858 3.720074 1.399874 26 C 3.866641 6.243126 5.748522 10.258705 6.749530 27 C 4.882182 7.240851 6.554881 10.498122 7.363961 28 C 6.137850 8.534726 7.908918 11.833943 8.745474 29 C 6.585745 8.991435 8.551316 12.879551 9.539209 30 C 5.874214 8.214206 7.955361 12.693978 9.079915 31 C 4.527825 6.848388 6.598258 11.451284 7.747348 32 H 6.812729 8.022392 7.120203 8.897810 7.200400 33 H 5.697673 7.608866 7.193530 11.235567 8.050075 34 H 2.452594 4.194871 3.175119 7.071896 3.772053 35 H 2.120055 4.267351 4.329134 9.790002 5.699093 36 H 3.489688 1.079781 2.208799 6.611420 2.940092 37 H 4.822886 2.753563 2.729236 4.584728 2.161154 38 H 6.859490 5.077099 4.648593 2.675413 3.403666 39 H 6.179940 5.875690 4.633379 2.675763 3.403989 40 H 3.778717 4.023042 2.686533 4.593560 2.150957 41 H 4.904081 7.143391 6.283378 9.740150 6.905389 42 H 7.650926 10.059240 9.629151 13.898188 10.611101 43 H 6.517834 8.773335 8.654936 13.585786 9.854569 44 H 3.356159 5.095536 4.951163 9.787918 6.059453 45 H 2.579632 3.931029 3.509188 8.029971 4.423494 46 H 2.771815 4.805731 4.202342 8.590475 5.102813 47 H 2.697408 4.501033 4.416708 9.468531 5.611705 48 H 3.440361 5.716466 5.412473 10.249644 6.538463 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414422 2.789179 2.407555 1.386117 0.000000 26 C 8.005834 9.042379 8.997991 7.904703 6.702553 27 C 8.678805 9.581036 9.337510 8.131715 7.056585 28 C 10.062002 10.964329 10.698004 9.472055 8.421347 29 C 10.818290 11.820306 11.680843 10.510347 9.378136 30 C 10.293817 11.396387 11.419520 10.343124 9.121275 31 C 8.937344 10.064357 10.147687 9.121936 7.867674 32 H 7.958784 8.392540 8.116777 7.367823 6.879404 33 H 9.047096 10.005587 10.068153 9.183587 8.136048 34 H 5.091482 5.978190 5.818178 4.709133 3.526672 35 H 6.793390 8.061471 8.385692 7.534678 6.162441 36 H 2.942653 4.262006 5.272424 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873436 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147629 40 H 3.395718 3.872731 3.390732 2.142424 1.083569 41 H 8.238914 9.026215 8.650755 7.392219 6.418932 42 H 11.896287 12.887154 12.719680 11.529534 10.419253 43 H 11.021482 12.176225 12.282705 11.252638 9.998046 44 H 6.996757 8.149114 8.469478 7.717616 6.493452 45 H 5.341786 6.429201 6.724720 6.024394 4.851692 46 H 6.461555 7.448716 7.319089 6.159439 4.927950 47 H 6.817032 7.974630 8.117526 7.145062 5.828677 48 H 7.844094 8.946234 8.938052 7.824667 6.542589 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559246 5.492089 6.269255 7.036544 7.090114 33 H 3.050286 3.544676 3.919456 3.900468 3.445956 34 H 3.196753 3.609169 4.993501 5.876992 5.634912 35 H 2.758507 4.040210 4.998742 5.055820 4.099579 36 H 7.296780 8.316047 9.604892 10.031243 9.209538 37 H 8.304558 9.118247 10.487077 11.128997 10.480193 38 H 10.013700 10.597173 11.981351 12.807203 12.337565 39 H 8.131732 8.174300 9.461572 10.592657 10.567063 40 H 5.898151 6.137388 7.480407 8.486079 8.320232 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993138 4.928730 4.988017 4.059293 45 H 3.461362 4.469107 5.690040 6.121689 5.431058 46 H 3.332393 3.678407 4.770577 5.475991 5.248149 47 H 4.010130 4.742973 5.666644 5.989804 5.425329 48 H 2.668728 3.205899 3.956608 4.270774 3.875383 31 32 33 34 35 31 C 0.000000 32 H 6.399128 0.000000 33 H 2.983700 4.162756 0.000000 34 H 4.434741 5.026428 4.940797 0.000000 35 H 2.823935 7.125603 4.717490 3.490634 0.000000 36 H 7.846061 8.836564 8.537597 5.235120 5.212418 37 H 9.101543 8.416508 9.218563 5.621957 6.806309 38 H 10.990890 9.139054 10.837226 6.998907 8.928225 39 H 9.422360 7.415680 9.463948 4.995825 8.072154 40 H 7.124655 6.526339 7.564017 2.752183 5.623873 41 H 3.367026 5.154298 4.127962 3.169635 4.522689 42 H 3.386796 7.794863 4.662459 6.930415 6.063093 43 H 2.135611 7.882621 3.961381 6.556478 4.572283 44 H 2.821864 5.161066 2.695775 3.633810 2.562408 45 H 4.113926 4.605666 3.796520 2.540021 3.070402 46 H 4.258863 7.390189 6.180678 2.647539 3.061408 47 H 4.432538 8.586684 6.758134 3.888607 2.512410 48 H 3.076584 7.833223 5.640901 3.742604 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726899 2.457342 0.000000 39 H 6.291908 4.957376 4.303541 0.000000 40 H 4.747531 4.298138 4.956574 2.472075 0.000000 41 H 8.219127 8.789859 10.064664 7.332319 5.455036 42 H 11.095166 12.212066 13.878561 11.571069 9.507489 43 H 9.719627 11.124170 13.085642 11.528963 9.238513 44 H 5.985607 7.000130 8.945282 8.242336 6.075978 45 H 4.836528 5.447498 7.241184 6.598941 4.561461 46 H 5.816590 6.899043 8.475643 6.380688 4.040620 47 H 5.393002 7.007429 8.908432 7.556069 5.157874 48 H 6.714285 8.125817 9.936723 8.085682 5.700168 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984976 4.539073 0.000000 45 H 4.538470 7.176859 6.087651 1.771928 0.000000 46 H 3.518045 6.435841 6.082560 4.762062 4.411486 47 H 4.911871 6.909228 6.005724 4.906641 4.853125 48 H 3.563950 5.171983 4.573535 4.424018 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722568285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298004067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000724 0.000020 0.000032 Rot= 1.000000 0.000000 -0.000009 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3660 3566. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 0.000001942 0.000001280 2 9 0.000000165 0.000001872 0.000001192 3 9 -0.000001541 -0.000000570 -0.000000647 4 8 -0.000000430 -0.000000292 -0.000000410 5 7 0.000001490 -0.000000662 -0.000000110 6 7 0.000001554 -0.000001043 0.000000141 7 7 0.000002126 -0.000001141 -0.000000292 8 7 -0.000000395 0.000000319 0.000000629 9 7 0.000000127 -0.000003341 -0.000001664 10 6 0.000001995 -0.000001994 -0.000001145 11 6 0.000002000 -0.000000535 0.000000154 12 6 0.000001162 0.000000219 0.000000460 13 6 -0.000000438 0.000000766 0.000000171 14 6 -0.000000667 0.000001388 0.000000233 15 6 -0.000001770 0.000001481 0.000000528 16 6 0.000000093 0.000000946 0.000000641 17 6 0.000000506 0.000001189 0.000000882 18 6 -0.000000001 0.000000431 0.000000316 19 6 -0.000000221 -0.000002262 -0.000002026 20 6 -0.000000098 -0.000000217 -0.000000304 21 6 0.000000327 -0.000000231 -0.000000583 22 6 0.000000565 -0.000001189 -0.000000399 23 6 0.000000028 -0.000001855 -0.000000744 24 6 -0.000000505 -0.000001749 -0.000001199 25 6 -0.000001055 -0.000000724 -0.000000775 26 6 -0.000000107 0.000000271 0.000000282 27 6 -0.000000822 -0.000000096 -0.000000414 28 6 -0.000001255 0.000000159 -0.000000176 29 6 -0.000000878 0.000000533 0.000000250 30 6 -0.000000180 0.000001405 0.000000688 31 6 -0.000000176 0.000001441 0.000000600 32 1 0.000002259 -0.000002438 -0.000001019 33 1 0.000001713 0.000000113 0.000000327 34 1 -0.000000391 -0.000000429 -0.000000298 35 1 -0.000000281 0.000001778 0.000001060 36 1 0.000000506 0.000001491 0.000000971 37 1 0.000001050 0.000000117 0.000000208 38 1 0.000001000 -0.000001124 -0.000000544 39 1 -0.000001045 -0.000002226 -0.000001564 40 1 -0.000001089 -0.000000941 -0.000000757 41 1 -0.000001042 -0.000000657 -0.000000546 42 1 -0.000001006 0.000000791 0.000000374 43 1 -0.000000060 0.000001910 0.000001249 44 1 0.000001563 0.000000812 0.000000927 45 1 0.000001323 0.000000224 0.000000493 46 1 -0.000001885 0.000000660 0.000000075 47 1 -0.000002062 0.000001923 0.000000773 48 1 -0.000001910 0.000001534 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000466 RMS 0.000000119 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -1.29D-08 DEPred=-1.28D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.39D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00210 0.00418 0.00468 0.00665 Eigenvalues --- 0.00817 0.00936 0.01230 0.01505 0.01689 Eigenvalues --- 0.01780 0.01861 0.01958 0.02036 0.02089 Eigenvalues --- 0.02134 0.02148 0.02160 0.02193 0.02208 Eigenvalues --- 0.02213 0.02238 0.02244 0.02257 0.02273 Eigenvalues --- 0.02361 0.02363 0.02391 0.02570 0.02593 Eigenvalues --- 0.02825 0.03437 0.03980 0.04082 0.04591 Eigenvalues --- 0.04831 0.05133 0.05314 0.05336 0.05492 Eigenvalues --- 0.05642 0.06120 0.06852 0.07068 0.07468 Eigenvalues --- 0.08395 0.08608 0.08778 0.09311 0.12510 Eigenvalues --- 0.12802 0.13976 0.14454 0.15169 0.15408 Eigenvalues --- 0.15662 0.15845 0.15882 0.15920 0.15977 Eigenvalues --- 0.16020 0.16037 0.16087 0.16167 0.18009 Eigenvalues --- 0.19062 0.19281 0.20460 0.21156 0.21231 Eigenvalues --- 0.21707 0.22072 0.22392 0.23126 0.23477 Eigenvalues --- 0.24108 0.24369 0.24565 0.24800 0.24824 Eigenvalues --- 0.25233 0.25348 0.25758 0.26585 0.28470 Eigenvalues --- 0.28632 0.29594 0.30617 0.31115 0.31704 Eigenvalues --- 0.32869 0.33007 0.33830 0.34382 0.34586 Eigenvalues --- 0.34668 0.34833 0.35099 0.35293 0.35486 Eigenvalues --- 0.35512 0.35543 0.35551 0.35610 0.35683 Eigenvalues --- 0.35911 0.36012 0.36063 0.36505 0.37592 Eigenvalues --- 0.38130 0.38811 0.40540 0.41631 0.42243 Eigenvalues --- 0.42961 0.43777 0.44528 0.45341 0.45909 Eigenvalues --- 0.46157 0.46441 0.47169 0.47611 0.48139 Eigenvalues --- 0.48347 0.49146 0.49766 0.51134 0.51687 Eigenvalues --- 0.53131 0.53393 0.55509 0.56415 0.60361 Eigenvalues --- 0.64591 0.66325 1.28831 Eigenvalue 1 is 4.45D-05 Eigenvector: D63 D65 D67 D75 D73 1 0.27597 0.26701 0.26386 -0.22533 -0.22053 D76 D74 D56 D7 D54 1 -0.21800 -0.21319 -0.19624 -0.18525 -0.18417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-6.40589031D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51600 0.00909 0.00436 0.22195 0.24859 Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.096391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927859 6.677461 2 9 0 -2.006632 10.812448 2.835598 3 9 0 2.412508 9.468880 0.000285 4 8 0 1.072989 8.393390 4.471687 5 7 0 1.117137 11.170053 5.084229 6 7 0 2.152191 10.906935 5.913882 7 7 0 2.698828 12.551846 4.461756 8 7 0 -0.511452 7.358168 6.486300 9 7 0 3.789857 4.281562 11.978325 10 6 0 3.071493 11.760095 5.502104 11 6 0 1.463184 12.146038 4.227233 12 6 0 -0.104857 10.396222 5.145465 13 6 0 -0.064429 9.169050 4.193659 14 6 0 -1.365221 8.319593 4.372330 15 6 0 -1.373926 7.104414 3.433673 16 6 0 -1.499469 7.859422 5.800516 17 6 0 -2.209284 7.235696 8.040673 18 6 0 -0.890995 7.007045 7.765400 19 6 0 2.997840 4.743929 11.268241 20 6 0 0.109624 6.428804 8.681401 21 6 0 -0.108409 6.398263 10.064243 22 6 0 0.832823 5.843357 10.916330 23 6 0 2.017466 5.315882 10.389505 24 6 0 2.251191 5.348614 9.010400 25 6 0 1.300489 5.902350 8.167271 26 6 0 0.062706 9.652299 2.751562 27 6 0 1.188249 9.325193 1.997439 28 6 0 1.313653 9.799296 0.701845 29 6 0 0.353467 10.599914 0.105923 30 6 0 -0.775092 10.932391 0.846875 31 6 0 -0.898896 10.457696 2.141349 32 1 0 4.042814 11.817539 5.972697 33 1 0 0.793160 12.525547 3.469296 34 1 0 0.904148 7.946040 5.320586 35 1 0 -2.219749 8.957269 4.136013 36 1 0 -2.757810 7.022111 8.945895 37 1 0 -1.011552 6.825388 10.485914 38 1 0 0.658248 5.825191 11.985884 39 1 0 3.169848 4.940057 8.605226 40 1 0 1.475256 5.923984 7.098108 41 1 0 1.961445 8.705067 2.430505 42 1 0 0.486037 10.953347 -0.909335 43 1 0 -1.558322 11.555699 0.432437 44 1 0 -0.946317 11.045119 4.900997 45 1 0 -0.210026 10.061572 6.177806 46 1 0 -0.494879 6.482313 3.614814 47 1 0 -2.270644 6.503223 3.600052 48 1 0 -1.365147 7.426837 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649050 4.244137 4.790034 0.000000 5 N 5.471989 3.865509 5.515294 2.843767 0.000000 6 N 5.994162 5.174995 6.091502 3.092331 1.352365 7 N 7.660708 5.273638 5.430598 4.464998 2.190564 8 N 2.553176 5.243591 7.421121 2.764200 4.375908 9 N 9.348824 12.642833 13.125502 8.979873 10.105607 10 C 7.269418 5.813402 5.996161 4.048516 2.083813 11 C 6.607072 3.969223 5.092689 3.780790 1.344149 12 C 4.096420 3.020841 5.802583 2.419221 1.447700 13 C 4.035568 2.883963 4.879498 1.404516 2.488620 14 C 2.848937 2.997879 5.891255 2.441350 3.846300 15 C 3.717704 3.808875 5.631690 2.954035 5.045706 16 C 1.733226 4.215248 7.178899 2.944222 4.280183 17 C 1.717993 6.318784 9.539178 4.985101 5.940101 18 C 2.539594 6.326823 8.790380 4.077711 5.343398 19 C 8.191563 11.531745 12.232523 7.950897 9.114500 20 C 3.986055 7.607121 9.481937 4.744403 6.036073 21 C 4.704283 8.679954 10.819749 6.054165 7.005175 22 C 6.078599 9.902152 11.610335 6.934967 7.903665 23 C 6.760585 10.171878 11.195505 6.736739 7.951594 24 C 6.292508 9.279586 9.908824 5.590951 7.112668 25 C 4.975487 7.966986 8.980890 4.462553 6.106346 26 C 5.265277 2.373851 3.622808 2.358888 2.976027 27 C 6.429402 3.622389 2.346930 2.646402 3.596782 28 C 7.599785 4.074760 1.344933 4.030658 4.595964 29 C 7.843673 3.614742 2.351605 4.944326 5.068706 30 C 6.923991 2.342241 3.608237 4.795956 4.646739 31 C 5.600113 1.354588 4.065380 3.685128 3.637635 32 H 8.070171 6.888207 6.621466 4.774692 3.125411 33 H 6.765010 3.342920 4.898933 4.261199 2.133151 34 H 4.126558 4.781642 5.735834 0.974299 3.239674 35 H 2.848933 2.275563 6.230874 3.357493 4.114649 36 H 2.453863 7.229568 10.618042 6.047641 6.865355 37 H 4.432327 8.684134 11.342869 6.555522 7.251596 38 H 6.777278 10.756489 12.649447 7.951781 8.741337 39 H 7.114968 9.724687 9.753400 5.780006 7.444722 40 H 4.914971 7.361361 7.988982 3.627379 5.630737 41 H 6.571627 4.511185 2.587052 2.247870 3.719040 42 H 8.877843 4.500863 2.596602 5.987762 6.030593 43 H 7.363395 2.555110 4.506558 5.765374 5.380147 44 H 4.130577 2.333297 6.146806 3.360591 2.075338 45 H 3.542148 3.868070 6.737265 2.709206 2.045972 46 H 4.208272 4.652166 5.517001 2.616229 5.170365 47 H 3.467233 4.384463 6.609490 3.938573 5.954758 48 H 4.613248 3.474526 4.914454 3.348390 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473970 6.432649 0.000000 9 N 9.129896 11.228836 7.624244 0.000000 10 C 1.320060 1.359438 5.760477 9.918968 0.000000 11 C 2.203381 1.321551 5.650334 11.284627 2.088278 12 C 2.438351 3.602058 3.345584 9.962220 3.475132 13 C 3.300427 4.376160 2.955559 9.967150 4.273120 14 C 4.630649 5.868259 2.474294 10.036518 5.726943 15 C 5.748400 6.878866 3.182261 10.375173 6.761325 16 C 4.757605 6.437143 1.302971 8.885008 6.016476 17 C 6.084710 8.072153 2.305148 7.760264 7.402777 18 C 5.281879 7.385507 1.379651 6.862024 6.589029 19 C 8.207736 10.362490 6.482001 1.159868 9.081868 20 C 5.646672 7.874073 2.463315 5.387436 6.877737 21 C 6.531764 8.782655 3.726330 4.831212 7.724903 22 C 7.239133 9.494594 4.871026 3.508716 8.326660 23 C 7.163046 9.378786 5.079504 2.595292 8.156318 24 C 6.363424 8.530949 4.247538 3.509227 7.354462 25 C 5.554191 7.739638 2.868484 4.831980 6.674784 26 C 3.992534 4.275661 4.420516 11.307945 4.589236 27 C 4.332392 4.331974 5.187297 11.481492 4.664551 28 C 5.394010 4.861294 6.538352 12.795936 5.475146 29 C 6.087862 5.318275 7.208760 13.881076 6.152436 30 C 5.851854 5.268598 6.681893 13.747053 6.095283 31 C 4.872674 4.765855 5.351242 12.525779 5.362361 32 H 2.099312 2.151382 6.394616 9.639632 1.080843 33 H 3.231543 2.148777 6.124225 12.220763 3.147861 34 H 3.267493 5.017162 1.925723 8.129034 4.390597 35 H 5.106454 6.100779 3.316512 10.930666 6.141603 36 H 6.956513 8.969970 3.347934 7.718690 8.263713 37 H 6.897230 9.102183 4.065817 5.634880 8.115476 38 H 8.057618 10.296813 5.827834 3.491393 9.115165 39 H 6.624394 8.679259 4.887645 3.492252 7.493461 40 H 5.166279 7.237129 2.525511 5.645479 6.257427 41 H 4.125351 4.412191 4.937492 10.680419 4.472150 42 H 7.023853 6.024970 8.283460 14.883538 6.960027 43 H 6.650943 5.945676 7.440730 14.656863 6.868661 44 H 3.262788 3.968658 4.036819 10.875000 4.124963 45 H 2.522769 4.196156 2.737594 9.113375 3.756317 46 H 5.645350 6.910594 3.002137 9.651455 6.643482 47 H 6.656422 7.875534 3.486562 10.576431 7.732460 48 H 6.074517 6.861002 4.184773 11.331407 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839255 3.921322 2.560289 1.535517 0.000000 16 C 5.443124 2.968061 2.521201 1.506484 2.487518 17 C 7.220859 4.774910 4.810174 3.917144 4.683963 18 C 6.668585 4.355294 4.256150 3.668869 4.359652 19 C 10.330642 8.891767 8.888695 8.909280 9.277105 20 C 7.372822 5.318764 5.261090 4.931364 5.495090 21 C 8.341313 6.338617 6.491760 6.137504 6.787093 22 C 9.212229 7.410176 7.553780 7.333968 7.902541 23 C 9.215847 7.603555 7.587469 7.528030 7.942542 24 C 8.348928 6.779898 6.569537 6.589146 6.879257 25 C 7.384714 5.594747 5.322022 5.229786 5.568160 26 C 3.218334 2.512423 1.526216 2.538104 3.003482 27 C 3.606208 3.567814 2.533173 3.629263 3.682305 28 C 4.237678 4.702580 3.806453 4.778949 4.684908 29 C 4.539512 5.064439 4.351045 5.133808 5.126044 30 C 4.231978 4.383443 3.849075 4.427618 4.658705 31 C 3.575029 3.107892 2.562991 3.125095 3.624949 32 H 3.131939 4.461796 5.200857 6.636539 7.615856 33 H 1.080476 2.854821 3.539242 4.812913 5.838340 34 H 4.375834 2.655588 1.924541 2.487724 3.075451 35 H 4.872429 2.749973 2.166467 1.092105 2.154477 36 H 8.144765 5.732892 5.869191 4.953813 5.683881 37 H 8.579320 6.487939 6.781023 6.303463 7.067056 38 H 10.039806 8.262444 8.510137 8.263333 8.882931 39 H 8.602655 7.243160 6.914250 7.064384 7.216320 40 H 6.852447 5.129375 4.619189 4.608376 4.789503 41 H 3.913665 3.807968 2.725464 3.871173 3.833162 42 H 5.362989 6.109022 5.433900 6.185451 6.093888 43 H 4.886561 5.066516 4.698362 5.102198 5.371719 44 H 2.733437 1.090361 2.190364 2.807750 4.226707 45 H 3.308982 1.090311 2.180512 2.762012 4.198775 46 H 6.023856 4.220627 2.781888 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800461 4.242357 2.824886 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202702 4.266743 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866641 6.243124 5.748520 10.258700 6.749527 27 C 4.882182 7.240850 6.554879 10.498112 7.363956 28 C 6.137851 8.534725 7.908916 11.833932 8.745469 29 C 6.585746 8.991435 8.551315 12.879542 9.539206 30 C 5.874216 8.214206 7.955360 12.693973 9.079913 31 C 4.527827 6.848388 6.598258 11.451281 7.747346 32 H 6.812725 8.022377 7.120190 8.897792 7.200384 33 H 5.697671 7.608855 7.193522 11.235557 8.050065 34 H 2.452593 4.194868 3.175117 7.071892 3.772049 35 H 2.120057 4.267352 4.329135 9.790002 5.699094 36 H 3.489688 1.079781 2.208799 6.611422 2.940093 37 H 4.822888 2.753565 2.729236 4.584728 2.161153 38 H 6.859491 5.077101 4.648593 2.675413 3.403667 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778711 4.023040 2.686531 4.593560 2.150956 41 H 4.904081 7.143389 6.283375 9.740139 6.905383 42 H 7.650928 10.059240 9.629151 13.898179 10.611098 43 H 6.517837 8.773336 8.654937 13.585782 9.854568 44 H 3.356155 5.095523 4.951152 9.787909 6.059442 45 H 2.579627 3.931015 3.509175 8.029960 4.423479 46 H 2.771808 4.805725 4.202334 8.590460 5.102802 47 H 2.697412 4.501044 4.416718 9.468535 5.611713 48 H 3.440360 5.716470 5.412471 10.249632 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789178 2.407555 1.386118 0.000000 26 C 8.005831 9.042375 8.997986 7.904696 6.702546 27 C 8.678800 9.581030 9.337502 8.131706 7.056577 28 C 10.061997 10.964322 10.697996 9.472045 8.421340 29 C 10.818287 11.820301 11.680836 10.510338 9.378129 30 C 10.293816 11.396384 11.419515 10.343118 9.121269 31 C 8.937344 10.064356 10.147684 9.121931 7.867669 32 H 7.958766 8.392520 8.116758 7.367804 6.879387 33 H 9.047086 10.005576 10.068142 9.183575 8.136037 34 H 5.091480 5.978187 5.818173 4.709126 3.526666 35 H 6.793392 8.061473 8.385693 7.534676 6.162439 36 H 2.942654 4.262008 5.272426 5.281556 4.281344 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146830 1.083860 2.157614 3.408533 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872730 3.390732 2.142425 1.083569 41 H 8.238908 9.026206 8.650745 7.392209 6.418923 42 H 11.896284 12.887149 12.719672 11.529525 10.419246 43 H 11.021483 12.176224 12.282702 11.252633 9.998041 44 H 6.996747 8.149104 8.469468 7.717604 6.493440 45 H 5.341774 6.429190 6.724708 6.024379 4.851675 46 H 6.461544 7.448704 7.319075 6.159425 4.927938 47 H 6.817040 7.974638 8.117532 7.145066 5.828682 48 H 7.844090 8.946228 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559247 5.492086 6.269251 7.036543 7.090117 33 H 3.050289 3.544676 3.919457 3.900471 3.445962 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758509 4.040212 4.998745 5.055823 4.099581 36 H 7.296777 8.316045 9.604891 10.031242 9.209538 37 H 8.304557 9.118244 10.487075 11.128996 10.480194 38 H 10.013697 10.597167 11.981345 12.807199 12.337564 39 H 8.131724 8.174289 9.461559 10.592645 10.567054 40 H 5.898143 6.137379 7.480398 8.486071 8.320224 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752843 3.993140 4.928734 4.988024 4.059302 45 H 3.461363 4.469104 5.690038 6.121691 5.431063 46 H 3.332403 3.678422 4.770593 5.476006 5.248161 47 H 4.010129 4.742976 5.666647 5.989806 5.425328 48 H 2.668726 3.205897 3.956609 4.270777 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399133 0.000000 33 H 2.983707 4.162756 0.000000 34 H 4.434742 5.026427 4.940797 0.000000 35 H 2.823936 7.125605 4.717493 3.490635 0.000000 36 H 7.846060 8.836544 8.537584 5.235117 5.212419 37 H 9.101545 8.416491 9.218554 5.621956 6.806314 38 H 10.990891 9.139034 10.837216 6.998905 8.928228 39 H 9.422352 7.415662 9.463936 4.995817 8.072150 40 H 7.124648 6.526323 7.564005 2.752174 5.623868 41 H 3.367027 5.154290 4.127959 3.169632 4.522692 42 H 3.386795 7.794861 4.662461 6.930413 6.063096 43 H 2.135611 7.882624 3.961387 6.556478 4.572286 44 H 2.821873 5.161066 2.695777 3.633809 2.562411 45 H 4.113932 4.605663 3.796522 2.540016 3.070406 46 H 4.258873 7.390189 6.180687 2.647533 3.061409 47 H 4.432535 8.586684 6.758135 3.888607 2.512406 48 H 3.076585 7.833216 5.640903 3.742592 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291909 4.957375 4.303539 0.000000 40 H 4.747531 4.298136 4.956573 2.472075 0.000000 41 H 8.219125 8.789854 10.064655 7.332307 5.455028 42 H 11.095166 12.212065 13.878556 11.571057 9.507481 43 H 9.719628 11.124172 13.085643 11.528955 9.238506 44 H 5.985591 7.000121 8.945273 8.242324 6.075965 45 H 4.836512 5.447489 7.241174 6.598926 4.561444 46 H 5.816585 6.899034 8.475631 6.380673 4.040607 47 H 5.393015 7.007439 8.908441 7.556071 5.157876 48 H 6.714291 8.125817 9.936719 8.085665 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475964 5.984982 4.539083 0.000000 45 H 4.538464 7.176861 6.087659 1.771929 0.000000 46 H 3.518061 6.435858 6.082572 4.762065 4.411480 47 H 4.911877 6.909230 6.005722 4.906641 4.853124 48 H 3.563947 5.171988 4.573541 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728622631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304058287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2847 2398. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000001713 0.000001237 2 9 0.000000574 0.000001939 0.000001288 3 9 -0.000001456 -0.000000640 -0.000000788 4 8 -0.000000095 -0.000000149 -0.000000836 5 7 0.000001574 -0.000000662 0.000000019 6 7 0.000001867 -0.000001336 -0.000000339 7 7 0.000002373 -0.000001496 -0.000000722 8 7 -0.000000418 0.000000396 0.000000187 9 7 0.000000117 -0.000002837 -0.000001932 10 6 0.000001732 -0.000001538 -0.000000524 11 6 0.000001775 -0.000000302 0.000000183 12 6 0.000001180 0.000000403 0.000000275 13 6 -0.000000034 0.000000282 0.000000465 14 6 -0.000000684 0.000001177 0.000000488 15 6 -0.000001844 0.000001216 0.000000465 16 6 -0.000000176 0.000001482 0.000000898 17 6 0.000000230 0.000001470 0.000000771 18 6 0.000000005 0.000000294 0.000000320 19 6 -0.000000136 -0.000003015 -0.000001412 20 6 -0.000000173 -0.000000244 -0.000000127 21 6 0.000000378 -0.000000206 -0.000000168 22 6 0.000000184 -0.000001004 -0.000000315 23 6 -0.000000003 -0.000001661 -0.000001083 24 6 -0.000000538 -0.000001677 -0.000001726 25 6 -0.000000390 -0.000001089 -0.000000844 26 6 -0.000000433 0.000000685 0.000000146 27 6 -0.000000931 0.000000033 -0.000000210 28 6 -0.000001116 0.000000057 -0.000000126 29 6 -0.000000991 0.000000757 0.000000328 30 6 -0.000000312 0.000001389 0.000000646 31 6 -0.000000112 0.000001161 0.000000856 32 1 0.000002249 -0.000002486 -0.000001030 33 1 0.000001766 -0.000000011 0.000000382 34 1 -0.000000563 -0.000000517 0.000000089 35 1 -0.000000166 0.000001643 0.000001162 36 1 0.000000432 0.000001396 0.000001061 37 1 0.000000980 0.000000107 0.000000309 38 1 0.000000867 -0.000001089 -0.000000487 39 1 -0.000000977 -0.000002237 -0.000001641 40 1 -0.000000990 -0.000000978 -0.000000765 41 1 -0.000001111 -0.000000662 -0.000000603 42 1 -0.000000961 0.000000772 0.000000232 43 1 -0.000000096 0.000001900 0.000001222 44 1 0.000001276 0.000000863 0.000000938 45 1 0.000001144 0.000000357 0.000000365 46 1 -0.000001995 0.000000810 0.000000012 47 1 -0.000001957 0.000001988 0.000000786 48 1 -0.000001948 0.000001545 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003015 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000573 RMS 0.000000103 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 9.96D-11 DEPred=-1.10D-11 R=-9.08D+00 Trust test=-9.08D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00018 0.00170 0.00484 0.00640 Eigenvalues --- 0.00670 0.00900 0.01234 0.01584 0.01600 Eigenvalues --- 0.01797 0.01844 0.01875 0.02000 0.02035 Eigenvalues --- 0.02132 0.02150 0.02169 0.02190 0.02208 Eigenvalues --- 0.02213 0.02229 0.02239 0.02252 0.02260 Eigenvalues --- 0.02353 0.02402 0.02468 0.02568 0.02642 Eigenvalues --- 0.02816 0.03314 0.03617 0.04068 0.04465 Eigenvalues --- 0.04835 0.05174 0.05394 0.05438 0.05621 Eigenvalues --- 0.06069 0.06341 0.06842 0.07502 0.07722 Eigenvalues --- 0.08054 0.08177 0.08634 0.09215 0.12396 Eigenvalues --- 0.13140 0.13919 0.14089 0.14778 0.15194 Eigenvalues --- 0.15549 0.15737 0.15800 0.15913 0.15956 Eigenvalues --- 0.15993 0.16007 0.16029 0.16334 0.17294 Eigenvalues --- 0.18350 0.18861 0.19696 0.20745 0.21493 Eigenvalues --- 0.21944 0.22127 0.22405 0.22914 0.23306 Eigenvalues --- 0.24055 0.24200 0.24599 0.24647 0.24665 Eigenvalues --- 0.24890 0.25398 0.25728 0.26747 0.27343 Eigenvalues --- 0.28739 0.29104 0.29969 0.31258 0.31687 Eigenvalues --- 0.32399 0.32677 0.33822 0.34432 0.34532 Eigenvalues --- 0.34644 0.34792 0.34911 0.35287 0.35479 Eigenvalues --- 0.35488 0.35520 0.35563 0.35581 0.35667 Eigenvalues --- 0.35817 0.36011 0.36071 0.36349 0.36895 Eigenvalues --- 0.38440 0.39082 0.39893 0.41490 0.42164 Eigenvalues --- 0.42920 0.43593 0.44557 0.45705 0.45784 Eigenvalues --- 0.46113 0.46400 0.46869 0.47526 0.47985 Eigenvalues --- 0.48295 0.49215 0.49381 0.50391 0.51594 Eigenvalues --- 0.52536 0.53257 0.55308 0.56074 0.59832 Eigenvalues --- 0.65507 0.68012 1.28131 Eigenvalue 1 is 8.58D-08 Eigenvector: D38 D36 D7 D37 D35 1 -0.25172 -0.22513 0.21705 -0.21233 -0.20936 D5 D6 D32 D33 D76 1 0.20215 0.20055 -0.18314 -0.18278 0.17106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-6.74192076D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29399 0.36447 0.00555 0.00662 0.32937 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.458667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927850 6.677458 2 9 0 -2.006633 10.812447 2.835597 3 9 0 2.412506 9.468883 0.000280 4 8 0 1.072988 8.393387 4.471682 5 7 0 1.117143 11.170047 5.084228 6 7 0 2.152191 10.906928 5.913888 7 7 0 2.698841 12.551839 4.461768 8 7 0 -0.511451 7.358176 6.486303 9 7 0 3.789866 4.281583 11.978330 10 6 0 3.071497 11.760086 5.502118 11 6 0 1.463198 12.146033 4.227236 12 6 0 -0.104856 10.396222 5.145458 13 6 0 -0.064430 9.169047 4.193654 14 6 0 -1.365224 8.319594 4.372330 15 6 0 -1.373933 7.104413 3.433675 16 6 0 -1.499468 7.859427 5.800518 17 6 0 -2.209287 7.235687 8.040669 18 6 0 -0.890996 7.007045 7.765400 19 6 0 2.997846 4.743942 11.268245 20 6 0 0.109623 6.428803 8.681402 21 6 0 -0.108412 6.398261 10.064243 22 6 0 0.832821 5.843356 10.916331 23 6 0 2.017467 5.315887 10.389506 24 6 0 2.251193 5.348619 9.010401 25 6 0 1.300490 5.902352 8.167272 26 6 0 0.062702 9.652295 2.751557 27 6 0 1.188245 9.325190 1.997433 28 6 0 1.313650 9.799299 0.701840 29 6 0 0.353465 10.599919 0.105921 30 6 0 -0.775094 10.932395 0.846874 31 6 0 -0.898899 10.457695 2.141346 32 1 0 4.042815 11.817528 5.972717 33 1 0 0.793179 12.525545 3.469296 34 1 0 0.904151 7.946042 5.320585 35 1 0 -2.219751 8.957270 4.136014 36 1 0 -2.757813 7.022091 8.945888 37 1 0 -1.011556 6.825384 10.485913 38 1 0 0.658245 5.825191 11.985886 39 1 0 3.169853 4.940067 8.605228 40 1 0 1.475258 5.923987 7.098109 41 1 0 1.961439 8.705062 2.430496 42 1 0 0.486037 10.953358 -0.909335 43 1 0 -1.558322 11.555707 0.432439 44 1 0 -0.946312 11.045123 4.900986 45 1 0 -0.210033 10.061574 6.177798 46 1 0 -0.494875 6.482323 3.614799 47 1 0 -2.270641 6.503213 3.600073 48 1 0 -1.365179 7.426836 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.471998 3.865514 5.515292 2.843766 0.000000 6 N 5.994165 5.175001 6.091510 3.092333 1.352366 7 N 7.660717 5.273652 5.430605 4.464999 2.190565 8 N 2.553177 5.243589 7.421125 2.764201 4.375900 9 N 9.348827 12.642831 13.125505 8.979873 10.105594 10 C 7.269422 5.813413 5.996173 4.048518 2.083814 11 C 6.607084 3.969237 5.092688 3.780790 1.344150 12 C 4.096430 3.020838 5.802579 2.419222 1.447701 13 C 4.035573 2.883962 4.879498 1.404517 2.488621 14 C 2.848936 2.997879 5.891259 2.441351 3.846301 15 C 3.717696 3.808875 5.631699 2.954037 5.045707 16 C 1.733227 4.215247 7.178903 2.944223 4.280179 17 C 1.717993 6.318786 9.539181 4.985104 5.940107 18 C 2.539596 6.326824 8.790384 4.077714 5.343397 19 C 8.191566 11.531744 12.232527 7.950899 9.114490 20 C 3.986057 7.607123 9.481942 4.744408 6.036071 21 C 4.704284 8.679955 10.819755 6.054170 7.005176 22 C 6.078601 9.902154 11.610341 6.934973 7.903664 23 C 6.760587 10.171879 11.195510 6.736742 7.951588 24 C 6.292510 9.279586 9.908828 5.590953 7.112660 25 C 4.975488 7.966986 8.980895 4.462556 6.106340 26 C 5.265280 2.373851 3.622808 2.358889 2.976033 27 C 6.429405 3.622389 2.346930 2.646403 3.596784 28 C 7.599789 4.074760 1.344933 4.030659 4.595964 29 C 7.843678 3.614742 2.351606 4.944327 5.068707 30 C 6.923995 2.342242 3.608238 4.795957 4.646741 31 C 5.600117 1.354588 4.065380 3.685128 3.637640 32 H 8.070172 6.888217 6.621483 4.774695 3.125412 33 H 6.765026 3.342937 4.898925 4.261197 2.133151 34 H 4.126563 4.781643 5.735836 0.974299 3.239666 35 H 2.848932 2.275564 6.230879 3.357494 4.114652 36 H 2.453864 7.229574 10.618045 6.047645 6.865366 37 H 4.432328 8.684135 11.342874 6.555527 7.251598 38 H 6.777280 10.756491 12.649453 7.951786 8.741336 39 H 7.114970 9.724686 9.753404 5.780006 7.444710 40 H 4.914971 7.361361 7.988986 3.627379 5.630730 41 H 6.571630 4.511184 2.587051 2.247871 3.719043 42 H 8.877848 4.500863 2.596603 5.987762 6.030592 43 H 7.363400 2.555110 4.506559 5.765375 5.380148 44 H 4.130595 2.333292 6.146796 3.360592 2.075339 45 H 3.542153 3.868061 6.737263 2.709211 2.045973 46 H 4.208279 4.652156 5.516988 2.616221 5.170357 47 H 3.467212 4.384476 6.609506 3.938567 5.954757 48 H 4.613231 3.474521 4.914482 3.348408 5.237542 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473957 6.432640 0.000000 9 N 9.129875 11.228810 7.624245 0.000000 10 C 1.320060 1.359439 5.760465 9.918940 0.000000 11 C 2.203382 1.321551 5.650328 11.284610 2.088278 12 C 2.438354 3.602060 3.345580 9.962219 3.475134 13 C 3.300431 4.376166 2.955558 9.967150 4.273125 14 C 4.630649 5.868264 2.474295 10.036519 5.726946 15 C 5.748402 6.878874 3.182264 10.375177 6.761331 16 C 4.757597 6.437141 1.302971 8.885009 6.016470 17 C 6.084710 8.072157 2.305147 7.760267 7.402777 18 C 5.281872 7.385503 1.379651 6.862025 6.589021 19 C 8.207719 10.362470 6.482002 1.159868 9.081846 20 C 5.646664 7.874067 2.463316 5.387437 6.877727 21 C 6.531757 8.782649 3.726330 4.831213 7.724894 22 C 7.239125 9.494586 4.871026 3.508717 8.326648 23 C 7.163033 9.378772 5.079505 2.595293 8.156302 24 C 6.363410 8.530933 4.247539 3.509228 7.354445 25 C 5.554180 7.739627 2.868486 4.831982 6.674771 26 C 3.992544 4.275676 4.420516 11.307946 4.589251 27 C 4.332403 4.331987 5.187298 11.481494 4.664566 28 C 5.394019 4.861305 6.538354 12.795938 5.475160 29 C 6.087870 5.318287 7.208762 13.881078 6.152449 30 C 5.851861 5.268612 6.681894 13.747053 6.095296 31 C 4.872683 4.765871 5.351241 12.525778 5.362374 32 H 2.099312 2.151382 6.394601 9.639597 1.080842 33 H 3.231543 2.148776 6.124222 12.220749 3.147861 34 H 3.267485 5.017154 1.925725 8.129033 4.390589 35 H 5.106455 6.100787 3.316512 10.930666 6.141607 36 H 6.956516 8.969979 3.347933 7.718691 8.263717 37 H 6.897225 9.102179 4.065816 5.634881 8.115469 38 H 8.057610 10.296804 5.827834 3.491394 9.115153 39 H 6.624377 8.679239 4.887647 3.492253 7.493439 40 H 5.166268 7.237118 2.525513 5.645481 6.257414 41 H 4.125363 4.412201 4.937494 10.680423 4.472165 42 H 7.023859 6.024980 8.283464 14.883540 6.960039 43 H 6.650949 5.945688 7.440731 14.656862 6.868671 44 H 3.262789 3.968658 4.036820 10.875001 4.124963 45 H 2.522771 4.196156 2.737588 9.113378 3.756319 46 H 5.645344 6.910587 3.002154 9.651472 6.643476 47 H 6.656417 7.875541 3.486550 10.576415 7.732460 48 H 6.074535 6.861028 4.184780 11.331422 6.938716 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346225 1.553551 0.000000 14 C 4.760532 2.549243 1.563829 0.000000 15 C 5.839262 3.921321 2.560289 1.535517 0.000000 16 C 5.443124 2.968059 2.521200 1.506484 2.487519 17 C 7.220867 4.774919 4.810178 3.917142 4.683955 18 C 6.668586 4.355299 4.256152 3.668869 4.359650 19 C 10.330630 8.891768 8.888696 8.909282 9.277109 20 C 7.372820 5.318770 5.261094 4.931365 5.495090 21 C 8.341313 6.338624 6.491765 6.137505 6.787092 22 C 9.212226 7.410182 7.553785 7.333969 7.902542 23 C 9.215839 7.603559 7.587472 7.528032 7.942544 24 C 8.348919 6.779900 6.569538 6.589147 6.879260 25 C 7.384708 5.594750 5.322025 5.229787 5.568162 26 C 3.218346 2.512422 1.526216 2.538104 3.003483 27 C 3.606214 3.567812 2.533173 3.629265 3.682309 28 C 4.237681 4.702575 3.806453 4.778953 4.684916 29 C 4.539517 5.064433 4.351045 5.133812 5.126053 30 C 4.231987 4.383437 3.849075 4.427621 4.658712 31 C 3.575042 3.107888 2.562990 3.125096 3.624952 32 H 3.131939 4.461798 5.200863 6.636540 7.615861 33 H 1.080476 2.854821 3.539247 4.812921 5.838349 34 H 4.375828 2.655587 1.924542 2.487728 3.075456 35 H 4.872438 2.749971 2.166468 1.092105 2.154476 36 H 8.144777 5.732906 5.869196 4.953812 5.683871 37 H 8.579322 6.487947 6.781027 6.303463 7.067053 38 H 10.039803 8.262451 8.510142 8.263335 8.882931 39 H 8.602641 7.243159 6.914250 7.064386 7.216325 40 H 6.852439 5.129375 4.619190 4.608377 4.789506 41 H 3.913669 3.807967 2.725464 3.871174 3.833164 42 H 5.362991 6.109015 5.433900 6.185456 6.093899 43 H 4.886569 5.066510 4.698362 5.102202 5.371726 44 H 2.733437 1.090361 2.190364 2.807753 4.226708 45 H 3.308983 1.090311 2.180512 2.762006 4.198770 46 H 6.023848 4.220621 2.781878 2.169545 1.092037 47 H 6.795315 4.715332 3.510894 2.171497 1.092344 48 H 5.800482 4.242361 2.824895 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613642 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227570 0.000000 21 C 4.716927 3.034767 2.503545 3.719573 1.400258 22 C 5.972911 4.411625 3.775458 2.453546 2.420883 23 C 6.316427 5.202702 4.266744 1.435425 2.792145 24 C 5.538499 4.939361 3.764804 2.453769 2.421025 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866641 6.243127 5.748523 10.258702 6.749531 27 C 4.882184 7.240853 6.554882 10.498116 7.363961 28 C 6.137854 8.534729 7.908920 11.833936 8.745474 29 C 6.585749 8.991439 8.551318 12.879545 9.539211 30 C 5.874218 8.214210 7.955364 12.693975 9.079917 31 C 4.527827 6.848391 6.598260 11.451282 7.747349 32 H 6.812717 8.022373 7.120179 8.897763 7.200370 33 H 5.697674 7.608867 7.193525 11.235547 8.050066 34 H 2.452596 4.194873 3.175120 7.071893 3.772053 35 H 2.120056 4.267351 4.329135 9.790003 5.699094 36 H 3.489687 1.079781 2.208798 6.611423 2.940091 37 H 4.822886 2.753566 2.729236 4.584730 2.161153 38 H 6.859491 5.077103 4.648594 2.675414 3.403667 39 H 6.179937 5.875690 4.633379 2.675763 3.403989 40 H 3.778712 4.023039 2.686530 4.593562 2.150956 41 H 4.904082 7.143392 6.283378 9.740144 6.905389 42 H 7.650932 10.059245 9.629155 13.898182 10.611103 43 H 6.517839 8.773340 8.654939 13.585783 9.854572 44 H 3.356159 5.095539 4.951162 9.787914 6.059452 45 H 2.579619 3.931023 3.509179 8.029965 4.423487 46 H 2.771821 4.805735 4.202349 8.590477 5.102818 47 H 2.697402 4.501019 4.416697 9.468518 5.611692 48 H 3.440359 5.716459 5.412472 10.249646 6.538463 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399154 0.000000 25 C 2.414421 2.789180 2.407555 1.386118 0.000000 26 C 8.005836 9.042380 8.997990 7.904698 6.702549 27 C 8.678806 9.581036 9.337506 8.131710 7.056581 28 C 10.062003 10.964329 10.698000 9.472049 8.421344 29 C 10.818292 11.820307 11.680840 10.510342 9.378133 30 C 10.293820 11.396389 11.419518 10.343120 9.121273 31 C 8.937347 10.064360 10.147686 9.121933 7.867671 32 H 7.958751 8.392503 8.116736 7.367782 6.879369 33 H 9.047089 10.005576 10.068136 9.183568 8.136033 34 H 5.091484 5.978190 5.818175 4.709127 3.526668 35 H 6.793393 8.061474 8.385693 7.534677 6.162440 36 H 2.942654 4.262008 5.272425 5.281554 4.281341 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146831 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083568 41 H 8.238914 9.026214 8.650750 7.392213 6.418927 42 H 11.896289 12.887155 12.719676 11.529529 10.419251 43 H 11.021486 12.176228 12.282704 11.252635 9.998044 44 H 6.996759 8.149115 8.469474 7.717609 6.493446 45 H 5.341783 6.429199 6.724715 6.024385 4.851682 46 H 6.461560 7.448721 7.319091 6.159440 4.927953 47 H 6.817018 7.974617 8.117512 7.145048 5.828663 48 H 7.844093 8.946235 8.938053 7.824668 6.542590 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559263 5.492104 6.269268 7.036559 7.090132 33 H 3.050297 3.544676 3.919454 3.900471 3.445969 34 H 3.196754 3.609168 4.993500 5.876992 5.634914 35 H 2.758510 4.040214 4.998749 5.055827 4.099585 36 H 7.296782 8.316049 9.604896 10.031248 9.209543 37 H 8.304561 9.118249 10.487079 11.129000 10.480197 38 H 10.013702 10.597174 11.981351 12.807205 12.337568 39 H 8.131725 8.174291 9.461562 10.592648 10.567056 40 H 5.898145 6.137383 7.480402 8.486075 8.320227 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993134 4.928725 4.988013 4.059291 45 H 3.461362 4.469105 5.690036 6.121686 5.431057 46 H 3.332387 3.678405 4.770579 5.475994 5.248150 47 H 4.010136 4.742985 5.666664 5.989828 5.425350 48 H 2.668738 3.205919 3.956634 4.270797 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.399147 0.000000 33 H 2.983720 4.162756 0.000000 34 H 4.434743 5.026419 4.940793 0.000000 35 H 2.823938 7.125608 4.717505 3.490638 0.000000 36 H 7.846064 8.836543 8.537600 5.235121 5.212419 37 H 9.101548 8.416479 9.218559 5.621960 6.806313 38 H 10.990894 9.139016 10.837217 6.998909 8.928229 39 H 9.422353 7.415635 9.463924 4.995816 8.072151 40 H 7.124650 6.526307 7.564000 2.752175 5.623869 41 H 3.367027 5.154308 4.127957 3.169634 4.522693 42 H 3.386795 7.794876 4.662458 6.930415 6.063102 43 H 2.135611 7.882637 3.961394 6.556480 4.572290 44 H 2.821866 5.161066 2.695777 3.633810 2.562414 45 H 4.113927 4.605665 3.796521 2.540019 3.070397 46 H 4.258860 7.390184 6.180679 2.647538 3.061409 47 H 4.432549 8.586681 6.758149 3.888601 2.512413 48 H 3.076591 7.833242 5.640922 3.742611 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726903 2.457344 0.000000 39 H 6.291907 4.957376 4.303541 0.000000 40 H 4.747526 4.298136 4.956574 2.472076 0.000000 41 H 8.219128 8.789859 10.064663 7.332309 5.455031 42 H 11.095172 12.212069 13.878561 11.571061 9.507486 43 H 9.719634 11.124175 13.085646 11.528956 9.238509 44 H 5.985613 7.000134 8.945284 8.242326 6.075968 45 H 4.836524 5.447497 7.241183 6.598930 4.561448 46 H 5.816593 6.899048 8.475648 6.380688 4.040621 47 H 5.392987 7.007416 8.908419 7.556055 5.157859 48 H 6.714277 8.125815 9.936724 8.085683 5.700169 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475960 5.984970 4.539071 0.000000 45 H 4.538468 7.176855 6.087650 1.771927 0.000000 46 H 3.518042 6.435847 6.082563 4.762061 4.411478 47 H 4.911878 6.909256 6.005748 4.906646 4.853113 48 H 3.563970 5.172009 4.573549 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720304436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295740549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000008 -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 7.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2150 333. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 0.000001728 0.000001561 2 9 0.000000299 0.000001982 0.000001283 3 9 -0.000001683 -0.000000530 -0.000000744 4 8 -0.000000572 -0.000000026 -0.000000631 5 7 0.000001620 -0.000000510 0.000000337 6 7 0.000001288 -0.000001358 -0.000000815 7 7 0.000002509 -0.000001323 -0.000000515 8 7 -0.000000548 0.000000320 -0.000000155 9 7 -0.000000077 -0.000003023 -0.000002058 10 6 0.000001685 -0.000001781 -0.000000642 11 6 0.000001430 -0.000000898 0.000000220 12 6 0.000001804 0.000000556 0.000000586 13 6 -0.000000015 0.000000337 0.000000323 14 6 -0.000000169 0.000001261 0.000000921 15 6 -0.000001775 0.000001275 0.000000443 16 6 -0.000000335 0.000000791 0.000000414 17 6 0.000000276 0.000001269 0.000001094 18 6 -0.000000341 0.000000425 0.000000501 19 6 -0.000000536 -0.000002590 -0.000001769 20 6 -0.000000036 -0.000000253 -0.000000253 21 6 0.000000834 -0.000000533 -0.000000131 22 6 0.000000491 -0.000000842 -0.000000925 23 6 0.000000256 -0.000001717 -0.000001122 24 6 -0.000000820 -0.000001601 -0.000000941 25 6 -0.000000575 -0.000000917 -0.000000480 26 6 0.000000051 0.000000653 0.000000398 27 6 -0.000000830 -0.000000084 -0.000000081 28 6 -0.000001137 -0.000000019 -0.000000354 29 6 -0.000000691 0.000000772 0.000000339 30 6 -0.000000362 0.000001248 0.000000872 31 6 -0.000000054 0.000001397 0.000000526 32 1 0.000002296 -0.000002429 -0.000001021 33 1 0.000001723 0.000000036 0.000000248 34 1 -0.000000675 -0.000000309 -0.000000302 35 1 -0.000000198 0.000001787 0.000001129 36 1 0.000000357 0.000001578 0.000001035 37 1 0.000000833 0.000000172 0.000000418 38 1 0.000000885 -0.000001142 -0.000000548 39 1 -0.000001091 -0.000002289 -0.000001613 40 1 -0.000000917 -0.000000996 -0.000000926 41 1 -0.000001112 -0.000000553 -0.000000588 42 1 -0.000001021 0.000000736 0.000000233 43 1 -0.000000144 0.000001846 0.000001164 44 1 0.000001273 0.000000919 0.000000782 45 1 0.000001350 0.000000365 0.000000502 46 1 -0.000002143 0.000000893 0.000000187 47 1 -0.000002106 0.000001839 0.000000661 48 1 -0.000001824 0.000001537 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000925 RMS 0.000000154 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -1.09D-10 DEPred=-1.46D-11 R= 7.45D+00 Trust test= 7.45D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00157 0.00346 0.00462 0.00615 Eigenvalues --- 0.00761 0.00925 0.01279 0.01475 0.01576 Eigenvalues --- 0.01716 0.01866 0.01920 0.02022 0.02091 Eigenvalues --- 0.02105 0.02135 0.02154 0.02181 0.02194 Eigenvalues --- 0.02214 0.02222 0.02240 0.02254 0.02268 Eigenvalues --- 0.02310 0.02413 0.02461 0.02580 0.02728 Eigenvalues --- 0.03000 0.03258 0.03480 0.04501 0.04606 Eigenvalues --- 0.04711 0.05093 0.05494 0.05557 0.05730 Eigenvalues --- 0.05905 0.06300 0.06589 0.07085 0.07446 Eigenvalues --- 0.08296 0.08347 0.08954 0.09109 0.11963 Eigenvalues --- 0.12790 0.14110 0.14265 0.14973 0.15182 Eigenvalues --- 0.15581 0.15762 0.15833 0.15901 0.15955 Eigenvalues --- 0.16007 0.16014 0.16038 0.16273 0.17638 Eigenvalues --- 0.18619 0.19213 0.19795 0.21231 0.21374 Eigenvalues --- 0.21969 0.22046 0.22445 0.22900 0.23460 Eigenvalues --- 0.23664 0.24334 0.24533 0.24630 0.24865 Eigenvalues --- 0.25129 0.25549 0.25760 0.26480 0.26920 Eigenvalues --- 0.28689 0.29543 0.29877 0.31197 0.31883 Eigenvalues --- 0.32616 0.32963 0.34214 0.34535 0.34592 Eigenvalues --- 0.34654 0.34858 0.35123 0.35220 0.35376 Eigenvalues --- 0.35435 0.35502 0.35536 0.35568 0.35657 Eigenvalues --- 0.35812 0.36080 0.36129 0.36430 0.36574 Eigenvalues --- 0.38351 0.38945 0.40539 0.41868 0.42544 Eigenvalues --- 0.42753 0.43353 0.44576 0.45500 0.45898 Eigenvalues --- 0.46078 0.46664 0.46842 0.47342 0.48107 Eigenvalues --- 0.48391 0.48785 0.49279 0.50283 0.51689 Eigenvalues --- 0.52310 0.53322 0.53807 0.55839 0.59717 Eigenvalues --- 0.63885 0.67857 1.27894 Eigenvalue 1 is 3.66D-07 Eigenvector: D58 D57 D59 D55 D61 1 -0.29352 -0.27519 -0.26424 -0.25029 -0.24719 D54 D60 D56 D62 D50 1 -0.23197 -0.22887 -0.22102 -0.21792 -0.15897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-1.31155239D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04454 -0.02485 0.88324 0.00998 0.08708 Iteration 1 RMS(Cart)= 0.00009835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00003 0.00003 3.27535 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00002 -0.00002 2.73573 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00002 -0.00001 2.90169 R24 2.84684 0.00000 0.00000 0.00002 0.00002 2.84687 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04764 R43 2.63381 0.00000 0.00000 0.00000 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00001 0.00001 1.86055 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 -0.00001 -0.00001 2.12277 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15149 A12 1.92893 0.00000 0.00000 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00003 0.00003 1.86038 A18 1.93137 0.00000 0.00000 -0.00001 -0.00002 1.93136 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A21 1.91350 0.00000 0.00000 0.00002 0.00002 1.91352 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00001 1.86968 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 -0.00001 -0.00001 1.90810 A26 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94414 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00003 0.00003 1.88998 A33 1.92289 0.00000 0.00000 0.00001 0.00001 1.92290 A34 1.92527 0.00000 0.00000 -0.00002 -0.00001 1.92525 A35 1.92878 0.00000 0.00000 -0.00003 -0.00003 1.92875 A36 1.89865 0.00000 0.00000 0.00001 0.00001 1.89866 A37 1.89670 0.00000 0.00000 0.00002 0.00002 1.89672 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98479 0.00000 0.00000 -0.00001 -0.00001 1.98478 A40 2.14645 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0.00000 0.00000 -0.00004 -0.00004 3.13917 D87 -3.11605 0.00000 0.00000 0.00001 0.00001 -3.11604 D88 0.01588 0.00000 0.00000 0.00001 0.00001 0.01589 D89 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D90 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D91 0.00598 0.00000 0.00000 0.00001 0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00001 0.00001 -3.13157 D93 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D94 0.00323 0.00000 0.00000 0.00001 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00003 0.00003 -0.00396 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 -0.00002 -0.00002 3.13838 D100 0.00336 0.00000 0.00000 0.00002 0.00002 0.00338 D101 -3.10968 0.00000 -0.00001 -0.00007 -0.00008 -3.10976 D102 0.02725 0.00000 -0.00001 -0.00004 -0.00004 0.02721 D103 0.00177 0.00000 0.00000 -0.00002 -0.00002 0.00175 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13872 D105 -0.02210 0.00000 0.00001 0.00002 0.00003 -0.02207 D106 3.10876 0.00000 0.00001 0.00006 0.00008 3.10883 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13283 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13914 0.00000 0.00000 0.00002 0.00002 3.13916 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 -0.00002 -0.00002 0.00223 D112 -3.13735 0.00000 0.00000 -0.00003 -0.00003 -3.13738 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00065 D115 -0.00082 0.00000 0.00000 0.00003 0.00002 -0.00080 D116 3.14024 0.00000 0.00000 0.00000 0.00001 3.14025 D117 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D118 3.14116 0.00000 0.00000 -0.00002 -0.00001 3.14114 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00002 -3.14038 D120 0.00010 0.00000 0.00000 0.00001 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00006 0.00006 3.13181 D122 0.00071 0.00000 0.00000 0.00002 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00004 0.00004 -0.00870 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-9.928722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992963 7.927827 6.677412 2 9 0 -2.006546 10.812539 2.835712 3 9 0 2.412394 9.468742 0.000190 4 8 0 1.072992 8.393352 4.471698 5 7 0 1.117160 11.169994 5.084287 6 7 0 2.152159 10.906882 5.914004 7 7 0 2.698900 12.551760 4.461882 8 7 0 -0.511503 7.358127 6.486286 9 7 0 3.790051 4.281833 11.978242 10 6 0 3.071503 11.760010 5.502254 11 6 0 1.463252 12.145981 4.227311 12 6 0 -0.104846 10.396202 5.145489 13 6 0 -0.064408 9.169042 4.193674 14 6 0 -1.365218 8.319600 4.372297 15 6 0 -1.373887 7.104434 3.433634 16 6 0 -1.499496 7.859402 5.800485 17 6 0 -2.209358 7.235649 8.040625 18 6 0 -0.891066 7.007005 7.765378 19 6 0 2.997958 4.744111 11.268182 20 6 0 0.109558 6.428791 8.681383 21 6 0 -0.108444 6.398243 10.064228 22 6 0 0.832847 5.843423 10.916313 23 6 0 2.017508 5.315990 10.389468 24 6 0 2.251185 5.348693 9.010347 25 6 0 1.300437 5.902385 8.167241 26 6 0 0.062744 9.652325 2.751587 27 6 0 1.188240 9.325161 1.997414 28 6 0 1.313595 9.799233 0.701803 29 6 0 0.353407 10.599874 0.105918 30 6 0 -0.775086 10.932438 0.846927 31 6 0 -0.898844 10.457765 2.141413 32 1 0 4.042799 11.817432 5.972899 33 1 0 0.793258 12.525491 3.469344 34 1 0 0.904116 7.945933 5.320557 35 1 0 -2.219734 8.957279 4.135945 36 1 0 -2.757909 7.022065 8.945831 37 1 0 -1.011586 6.825338 10.485922 38 1 0 0.658311 5.825288 11.985874 39 1 0 3.169847 4.940163 8.605159 40 1 0 1.475168 5.923993 7.098074 41 1 0 1.961419 8.704988 2.430443 42 1 0 0.485941 10.953273 -0.909357 43 1 0 -1.558308 11.555778 0.432527 44 1 0 -0.946273 11.045122 4.900968 45 1 0 -0.210096 10.061568 6.177828 46 1 0 -0.494914 6.482260 3.614884 47 1 0 -2.270682 6.503327 3.599891 48 1 0 -1.364947 7.426894 2.390081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904410 0.000000 3 F 8.727977 5.419687 0.000000 4 O 4.649073 4.244110 4.790078 0.000000 5 N 5.472002 3.865411 5.515427 2.843757 0.000000 6 N 5.994151 5.174903 6.091729 3.092358 1.352362 7 N 7.660720 5.273570 5.430818 4.464978 2.190563 8 N 2.553180 5.243549 7.421139 2.764214 4.375897 9 N 9.348870 12.642647 13.125383 8.979710 10.105332 10 C 7.269413 5.813324 5.996419 4.048515 2.083812 11 C 6.607093 3.969146 5.092841 3.780774 1.344150 12 C 4.096447 3.020740 5.802653 2.419236 1.447687 13 C 4.035592 2.883929 4.879516 1.404518 2.488595 14 C 2.848963 2.997857 5.891197 2.441349 3.846281 15 C 3.717724 3.808912 5.631555 2.953998 5.045666 16 C 1.733242 4.215211 7.178877 2.944226 4.280169 17 C 1.717992 6.318733 9.539176 4.985111 5.940094 18 C 2.539598 6.326768 8.790400 4.077721 5.343379 19 C 8.191603 11.531584 12.232443 7.950764 9.114271 20 C 3.986057 7.607038 9.481955 4.744382 6.036007 21 C 4.704318 8.679876 10.819771 6.054143 7.005107 22 C 6.078639 9.902040 11.610325 6.934903 7.903526 23 C 6.760613 10.171741 11.195462 6.736636 7.951411 24 C 6.292504 9.279440 9.908769 5.590833 7.112489 25 C 4.975469 7.966866 8.980872 4.462475 6.106218 26 C 5.265296 2.373845 3.622809 2.358897 2.976004 27 C 6.429416 3.622389 2.346928 2.646438 3.596839 28 C 7.599769 4.074763 1.344934 4.030695 4.596057 29 C 7.843631 3.614745 2.351610 4.944348 5.068779 30 C 6.923959 2.342250 3.608240 4.795968 4.646746 31 C 5.600107 1.354592 4.065379 3.685128 3.637588 32 H 8.070150 6.888130 6.621768 4.774692 3.125408 33 H 6.765034 3.342843 4.899014 4.261166 2.133149 34 H 4.126573 4.781615 5.735866 0.974302 3.239720 35 H 2.848983 2.275532 6.230785 3.357498 4.114647 36 H 2.453851 7.229509 10.618039 6.047652 6.865348 37 H 4.432391 8.684091 11.342918 6.555534 7.251569 38 H 6.777333 10.756375 12.649434 7.951714 8.741186 39 H 7.114954 9.724524 9.753319 5.779862 7.444519 40 H 4.914926 7.361246 7.988967 3.627304 5.630634 41 H 6.571653 4.511182 2.587050 2.247919 3.719129 42 H 8.877790 4.500871 2.596600 5.987786 6.030686 43 H 7.363345 2.555116 4.506563 5.765378 5.380133 44 H 4.130644 2.333143 6.146807 3.360592 2.075320 45 H 3.542144 3.867936 6.737366 2.709269 2.045983 46 H 4.208205 4.652253 5.517022 2.616245 5.170376 47 H 3.467278 4.384409 6.609292 3.938579 5.954720 48 H 4.613304 3.474598 4.914166 3.348242 5.237404 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473954 6.432630 0.000000 9 N 9.129564 11.228445 7.624207 0.000000 10 C 1.320060 1.359440 5.760453 9.918561 0.000000 11 C 2.203382 1.321554 5.650325 11.284315 2.088283 12 C 2.438336 3.602047 3.345594 9.962040 3.475118 13 C 3.300423 4.376139 2.955567 9.967003 4.273106 14 C 4.630641 5.868242 2.474309 10.036471 5.726929 15 C 5.748378 6.878826 3.182255 10.375146 6.761291 16 C 4.757584 6.437128 1.302969 8.884987 6.016454 17 C 6.084677 8.072139 2.305142 7.760333 7.402746 18 C 5.281841 7.385476 1.379649 6.862044 6.588986 19 C 8.207457 10.362170 6.481969 1.159870 9.081530 20 C 5.646584 7.873985 2.463298 5.387461 6.877636 21 C 6.531655 8.782553 3.726326 4.831243 7.724780 22 C 7.238943 9.494400 4.871011 3.508748 8.326441 23 C 7.162819 9.378537 5.079474 2.595302 8.156051 24 C 6.363223 8.530719 4.247488 3.509231 7.354224 25 C 5.554052 7.739482 2.868435 4.831987 6.674623 26 C 3.992549 4.275646 4.420529 11.307792 4.589241 27 C 4.332512 4.332048 5.187324 11.481355 4.664662 28 C 5.394174 4.861447 6.538366 12.795805 5.475328 29 C 6.087991 5.318423 7.208751 13.880931 6.152593 30 C 5.851896 5.268651 6.681882 13.746898 6.095342 31 C 4.872655 4.765832 5.351234 12.525617 5.362345 32 H 2.099307 2.151390 6.394578 9.639153 1.080843 33 H 3.231543 2.148788 6.124213 12.220475 3.147870 34 H 3.267569 5.017192 1.925725 8.128900 4.390645 35 H 5.106456 6.100778 3.316541 10.930642 6.141603 36 H 6.956475 8.969955 3.347930 7.718819 8.263679 37 H 6.897153 9.102125 4.065838 5.634906 8.115390 38 H 8.057406 10.296596 5.827824 3.491434 9.114919 39 H 6.624178 8.678995 4.887587 3.492240 7.493197 40 H 5.166190 7.237011 2.525448 5.645477 6.257317 41 H 4.125520 4.412287 4.937534 10.680293 4.472300 42 H 7.024008 6.025160 8.283448 14.883396 6.960223 43 H 6.650957 5.945713 7.440704 14.656697 6.868697 44 H 3.262765 3.968632 4.036853 10.874863 4.124940 45 H 2.522778 4.196163 2.737624 9.113250 3.756327 46 H 5.645373 6.910622 3.002061 9.651351 6.643504 47 H 6.656421 7.875488 3.486642 10.576592 7.732441 48 H 6.074405 6.860865 4.184734 11.331295 6.938559 11 12 13 14 15 11 C 0.000000 12 C 2.522640 0.000000 13 C 3.346199 1.553547 0.000000 14 C 4.760511 2.549243 1.563830 0.000000 15 C 5.839219 3.921306 2.560274 1.535510 0.000000 16 C 5.443116 2.968067 2.521205 1.506497 2.487516 17 C 7.220858 4.774921 4.810181 3.917161 4.683972 18 C 6.668569 4.355297 4.256153 3.668886 4.359657 19 C 10.330386 8.891619 8.888575 8.909245 9.277084 20 C 7.372755 5.318728 5.261062 4.931364 5.495086 21 C 8.341243 6.338587 6.491739 6.137522 6.787107 22 C 9.212080 7.410093 7.553720 7.333968 7.902551 23 C 9.215648 7.603437 7.587374 7.528005 7.942526 24 C 8.348736 6.779775 6.569426 6.589094 6.879207 25 C 7.384582 5.594657 5.321943 5.229745 5.568120 26 C 3.218308 2.512410 1.526219 2.538097 3.003472 27 C 3.606258 3.567853 2.533192 3.629239 3.682235 28 C 4.237786 4.702626 3.806468 4.778899 4.684805 29 C 4.539613 5.064460 4.351046 5.133743 5.125948 30 C 4.232002 4.383424 3.849071 4.427574 4.658673 31 C 3.574989 3.107844 2.562980 3.125076 3.624959 32 H 3.131946 4.461778 5.200842 6.636521 7.615819 33 H 1.080479 2.854808 3.539208 4.812885 5.838291 34 H 4.375869 2.655649 1.924552 2.487710 3.075369 35 H 4.872428 2.749987 2.166474 1.092106 2.154468 36 H 8.144763 5.732900 5.869195 4.953827 5.683891 37 H 8.579294 6.487948 6.781038 6.303514 7.067101 38 H 10.039641 8.262356 8.510076 8.263341 8.882952 39 H 8.602432 7.243016 6.914117 7.064313 7.216249 40 H 6.852340 5.129296 4.619109 4.608316 4.789433 41 H 3.913737 3.808035 2.725491 3.871154 3.833070 42 H 5.363119 6.109052 5.433902 6.185378 6.093775 43 H 4.886569 5.066476 4.698348 5.102149 5.371696 44 H 2.733407 1.090361 2.190348 2.807753 4.226694 45 H 3.308986 1.090312 2.180526 2.762011 4.198768 46 H 6.023888 4.220645 2.781930 2.169544 1.092037 47 H 6.795253 4.715314 3.510877 2.171479 1.092343 48 H 5.800337 4.242277 2.824789 2.173961 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226561 1.365991 0.000000 19 C 7.734846 6.613700 5.702178 0.000000 20 C 3.596565 2.537512 1.474668 4.227591 0.000000 21 C 4.716939 3.034808 2.503558 3.719595 1.400256 22 C 5.972913 4.411676 3.775472 2.453570 2.420891 23 C 6.316409 5.202745 4.266754 1.435432 2.792159 24 C 5.538454 4.939373 3.764795 2.453775 2.421031 25 C 4.155847 3.756632 2.486838 3.720083 1.399870 26 C 3.866645 6.243131 5.748528 10.258579 6.749507 27 C 4.882185 7.240865 6.554905 10.498012 7.363964 28 C 6.137832 8.534721 7.908929 11.833838 8.745473 29 C 6.585706 8.991404 8.551301 12.879432 9.539183 30 C 5.874185 8.214175 7.955340 12.693849 9.079876 31 C 4.527812 6.848370 6.598241 11.451150 7.747304 32 H 6.812691 8.022324 7.120127 8.897392 7.200259 33 H 5.697660 7.608859 7.193507 11.235322 8.050004 34 H 2.452584 4.194876 3.175124 7.071781 3.772028 35 H 2.120087 4.267392 4.329170 9.789990 5.699111 36 H 3.489691 1.079780 2.208800 6.611534 2.940114 37 H 4.822931 2.753633 2.729265 4.584744 2.161151 38 H 6.859503 5.077168 4.648614 2.675439 3.403675 39 H 6.179879 5.875695 4.633366 2.675757 3.403996 40 H 3.778646 4.023005 2.686498 4.593562 2.150948 41 H 4.904093 7.143421 6.283418 9.740051 6.905412 42 H 7.650881 10.059201 9.629133 13.898071 10.611075 43 H 6.517793 8.773285 8.654898 13.585647 9.854512 44 H 3.356188 5.095577 4.951190 9.787804 6.059442 45 H 2.579627 3.931015 3.509187 8.029861 4.423465 46 H 2.771742 4.805632 4.202249 8.590361 5.102712 47 H 2.697458 4.501130 4.416821 9.468690 5.611833 48 H 3.440352 5.716489 5.412457 10.249534 6.538415 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407639 1.399705 0.000000 24 C 2.789277 2.426757 1.399160 0.000000 25 C 2.414411 2.789179 2.407560 1.386118 0.000000 26 C 8.005815 9.042320 8.997896 7.904593 6.702480 27 C 8.678810 9.581001 9.337437 8.131629 7.056540 28 C 10.062005 10.964296 10.697935 9.471974 8.421304 29 C 10.818270 11.820251 11.680757 10.510248 9.378070 30 C 10.293783 11.396318 11.419420 10.343014 9.121196 31 C 8.937307 10.064283 10.147580 9.121817 7.867587 32 H 7.958606 8.392254 8.116442 7.367533 6.879205 33 H 9.047029 10.005446 10.067960 9.183392 8.135908 34 H 5.091467 5.978136 5.818084 4.709012 3.526580 35 H 6.793435 8.061498 8.385688 7.534640 6.162412 36 H 2.942725 4.262103 5.272512 5.281605 4.281361 37 H 1.084390 2.133384 3.385683 3.873432 3.401996 38 H 2.146838 1.083860 2.157618 3.408541 3.873013 39 H 3.873251 3.408648 2.157056 1.083981 2.147635 40 H 3.395705 3.872728 3.390734 2.142419 1.083566 41 H 8.238937 9.026196 8.650695 7.392145 6.418904 42 H 11.896267 12.887102 12.719596 11.529437 10.419189 43 H 11.021431 12.176141 12.282593 11.252517 9.997953 44 H 6.996763 8.149068 8.469391 7.717514 6.493379 45 H 5.341759 6.429131 6.724630 6.024305 4.851626 46 H 6.461460 7.448620 7.318979 6.159306 4.927829 47 H 6.817182 7.974798 8.117679 7.145173 5.828782 48 H 7.844072 8.946191 8.937960 7.824529 6.542475 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825226 2.428908 1.384942 0.000000 30 C 2.443026 2.785966 2.380714 1.390392 0.000000 31 C 1.394883 2.378959 2.720483 2.394069 1.384314 32 H 5.559261 5.492213 6.269461 7.036728 7.090192 33 H 3.050230 3.544671 3.919504 3.900525 3.445952 34 H 3.196762 3.609194 4.993524 5.877002 5.634918 35 H 2.758486 4.040166 4.998663 5.055719 4.099500 36 H 7.296781 8.316060 9.604885 10.031205 9.209498 37 H 8.304576 9.118286 10.487111 11.129008 10.480192 38 H 10.013639 10.597136 11.981315 12.807146 12.337493 39 H 8.131596 8.174183 9.461462 10.592533 10.566930 40 H 5.898080 6.137346 7.480366 8.486016 8.320156 41 H 2.146053 1.081635 2.145984 3.402898 3.867495 42 H 3.908206 3.404892 2.147709 1.083162 2.162211 43 H 3.410130 3.868856 3.377245 2.162193 1.083383 44 H 2.752787 3.993124 4.928714 4.987977 4.059218 45 H 3.461365 4.469173 5.690106 6.121716 5.431034 46 H 3.332503 3.678493 4.770645 5.476061 5.248254 47 H 4.010073 4.742871 5.666476 5.989607 5.425186 48 H 2.668620 3.205678 3.956370 4.270591 3.875319 31 32 33 34 35 31 C 0.000000 32 H 6.399127 0.000000 33 H 2.983638 4.162770 0.000000 34 H 4.434741 5.026469 4.940813 0.000000 35 H 2.823892 7.125602 4.717480 3.490640 0.000000 36 H 7.846035 8.836487 8.537588 5.235128 5.212455 37 H 9.101542 8.416364 9.218546 5.621978 6.806394 38 H 10.990814 9.138732 10.837076 6.998857 8.928264 39 H 9.422218 7.415367 9.463718 4.995678 8.072092 40 H 7.124571 6.526207 7.563892 2.752073 5.623818 41 H 3.367027 5.154459 4.127972 3.169671 4.522657 42 H 3.386791 7.795092 4.662545 6.930426 6.062981 43 H 2.135607 7.882677 3.961371 6.556474 4.572197 44 H 2.821769 5.161041 2.695739 3.633863 2.562430 45 H 4.113878 4.605667 3.796515 2.540136 3.070405 46 H 4.258981 7.390206 6.180713 2.647442 3.061410 47 H 4.432457 8.586671 6.758049 3.888592 2.512335 48 H 3.076567 7.833080 5.640775 3.742425 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336712 0.000000 38 H 4.727017 2.457338 0.000000 39 H 6.291951 4.957372 4.303545 0.000000 40 H 4.747515 4.298125 4.956570 2.472077 0.000000 41 H 8.219158 8.789914 10.064642 7.332211 5.455012 42 H 11.095120 12.212077 13.878506 11.570949 9.507428 43 H 9.719565 11.124151 13.085555 11.528821 9.238425 44 H 5.985644 7.000182 8.945236 8.242208 6.075904 45 H 4.836504 5.447499 7.241105 6.598844 4.561414 46 H 5.816488 6.898972 8.475554 6.380547 4.040483 47 H 5.393102 7.007598 8.908616 7.556159 5.157936 48 H 6.714320 8.125847 9.936698 8.085504 5.700015 41 42 43 44 45 41 H 0.000000 42 H 4.287900 0.000000 43 H 4.950470 2.518455 0.000000 44 H 4.475979 5.984943 4.538978 0.000000 45 H 4.538577 7.176893 6.087596 1.771921 0.000000 46 H 3.518095 6.435899 6.082663 4.762084 4.411491 47 H 4.911782 6.909002 6.005575 4.906603 4.853128 48 H 3.563687 5.171791 4.573520 4.423959 4.756282 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774665 1.771150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318952 0.0729733 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769948415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345383781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000016 -0.000014 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3666 3576. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005997 0.000002045 -0.000003115 2 9 0.000001946 0.000004076 -0.000002275 3 9 -0.000002722 0.000000327 -0.000001012 4 8 -0.000000555 0.000000183 0.000000562 5 7 0.000004577 0.000006734 0.000006134 6 7 0.000004985 -0.000004736 -0.000003181 7 7 0.000000950 -0.000001059 0.000000046 8 7 0.000000507 0.000004298 -0.000005120 9 7 -0.000004273 -0.000001963 -0.000005258 10 6 -0.000000141 -0.000000001 0.000000271 11 6 0.000004415 -0.000003612 -0.000001320 12 6 -0.000005057 -0.000000853 0.000000043 13 6 -0.000000782 -0.000000481 -0.000000480 14 6 0.000003161 -0.000000930 0.000007995 15 6 -0.000003834 0.000001325 0.000000426 16 6 -0.000008528 0.000003645 -0.000000637 17 6 -0.000003311 0.000002457 0.000002544 18 6 -0.000000910 -0.000000620 0.000000398 19 6 -0.000000548 -0.000000044 -0.000000961 20 6 0.000002797 -0.000002360 0.000001962 21 6 0.000003889 0.000002459 0.000003767 22 6 0.000005529 -0.000004747 -0.000006121 23 6 -0.000001769 -0.000002029 -0.000003415 24 6 -0.000002749 0.000000225 0.000006196 25 6 0.000002613 -0.000006520 -0.000001184 26 6 0.000000880 -0.000002384 -0.000000869 27 6 -0.000003190 -0.000001271 0.000002891 28 6 -0.000000038 -0.000002024 0.000001782 29 6 0.000002580 0.000003877 -0.000002773 30 6 -0.000002263 0.000000315 0.000003034 31 6 -0.000003383 -0.000000538 0.000001744 32 1 0.000002456 -0.000001430 -0.000002009 33 1 0.000004084 0.000000177 0.000001594 34 1 -0.000000651 0.000003125 -0.000001607 35 1 0.000000637 0.000000841 0.000004253 36 1 0.000001557 0.000000925 0.000002320 37 1 -0.000002500 0.000000840 0.000000429 38 1 -0.000000164 -0.000001320 -0.000000361 39 1 -0.000000976 -0.000002205 -0.000002593 40 1 0.000000217 -0.000000014 -0.000002296 41 1 -0.000001119 -0.000000147 -0.000000365 42 1 -0.000001532 0.000001036 0.000000524 43 1 -0.000000740 0.000002271 -0.000000045 44 1 0.000000444 0.000000357 0.000001576 45 1 0.000004031 -0.000000123 -0.000000684 46 1 -0.000002740 0.000001114 -0.000001265 47 1 -0.000001732 0.000000008 -0.000000027 48 1 -0.000002045 -0.000001249 -0.000001516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008528 RMS 0.000002778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008658 RMS 0.000002106 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 3.19D-09 DEPred=-9.93D-11 R=-3.21D+01 Trust test=-3.21D+01 RLast= 5.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00091 0.00350 0.00471 0.00726 Eigenvalues --- 0.00771 0.00879 0.01156 0.01455 0.01562 Eigenvalues --- 0.01810 0.01875 0.01991 0.02007 0.02083 Eigenvalues --- 0.02112 0.02151 0.02156 0.02196 0.02206 Eigenvalues --- 0.02214 0.02227 0.02240 0.02251 0.02257 Eigenvalues --- 0.02309 0.02373 0.02456 0.02516 0.02602 Eigenvalues --- 0.02868 0.03295 0.03725 0.04426 0.04719 Eigenvalues --- 0.04967 0.05000 0.05414 0.05495 0.05546 Eigenvalues --- 0.05789 0.05824 0.06338 0.06639 0.06983 Eigenvalues --- 0.07844 0.08351 0.08730 0.09032 0.11840 Eigenvalues --- 0.13823 0.14188 0.14460 0.15142 0.15213 Eigenvalues --- 0.15625 0.15822 0.15842 0.15949 0.16001 Eigenvalues --- 0.16008 0.16037 0.16080 0.16353 0.17567 Eigenvalues --- 0.18323 0.19417 0.20184 0.21227 0.21519 Eigenvalues --- 0.22023 0.22421 0.22486 0.22936 0.23216 Eigenvalues --- 0.23582 0.24168 0.24582 0.24675 0.25020 Eigenvalues --- 0.25120 0.25336 0.25851 0.26700 0.27744 Eigenvalues --- 0.28522 0.29267 0.29882 0.30330 0.32382 Eigenvalues --- 0.32783 0.33903 0.34424 0.34587 0.34657 Eigenvalues --- 0.34817 0.34941 0.35339 0.35370 0.35484 Eigenvalues --- 0.35501 0.35544 0.35551 0.35648 0.35789 Eigenvalues --- 0.35878 0.36130 0.36265 0.36578 0.36966 Eigenvalues --- 0.38519 0.39714 0.40383 0.41848 0.42578 Eigenvalues --- 0.42592 0.43309 0.44702 0.45493 0.45795 Eigenvalues --- 0.46142 0.46731 0.47339 0.47464 0.47726 Eigenvalues --- 0.48332 0.48919 0.49132 0.50038 0.51611 Eigenvalues --- 0.52010 0.53397 0.53409 0.56092 0.59595 Eigenvalues --- 0.63212 0.67295 1.27607 Eigenvalue 1 is 4.25D-07 Eigenvector: D75 D76 D63 D65 D73 1 -0.29935 -0.29662 0.29076 0.28335 -0.28299 D74 D67 D64 D66 D68 1 -0.28026 0.27951 0.23048 0.22308 0.21923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-2.16167415D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01146 0.24918 0.29517 0.44401 0.00018 Iteration 1 RMS(Cart)= 0.00009231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27535 -0.00001 -0.00003 0.00000 -0.00003 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55981 0.00000 -0.00001 0.00000 -0.00001 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 -0.00001 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73573 0.00001 0.00002 0.00000 0.00002 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19184 -0.00001 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88413 R23 2.90169 0.00001 0.00001 0.00000 0.00002 2.90171 R24 2.84687 -0.00001 -0.00002 0.00000 -0.00002 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71257 -0.00001 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64506 -0.00001 -0.00001 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 -0.00001 0.00000 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 -0.00001 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00001 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00001 0.00000 0.00001 2.12278 A11 2.15149 0.00000 -0.00001 0.00000 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90055 0.00000 0.00001 0.00000 0.00001 1.90056 A17 1.86038 0.00000 -0.00003 0.00000 -0.00003 1.86036 A18 1.93136 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91788 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91352 0.00000 -0.00002 0.00000 -0.00002 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 -0.00001 0.00000 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90810 0.00000 0.00001 0.00000 0.00001 1.90811 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94414 0.00000 0.00001 0.00000 0.00001 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88998 0.00000 -0.00003 0.00000 -0.00003 1.88996 A33 1.92290 0.00000 -0.00001 0.00000 -0.00001 1.92289 A34 1.92525 0.00000 0.00002 0.00000 0.00002 1.92527 A35 1.92875 0.00000 0.00003 0.00000 0.00003 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89672 0.00000 -0.00001 0.00000 -0.00002 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15186 0.00000 -0.00001 0.00000 -0.00001 2.15185 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10968 0.00000 0.00002 0.00000 0.00002 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11338 -0.00001 -0.00003 0.00000 -0.00003 2.11335 A49 2.09041 0.00001 0.00002 0.00000 0.00002 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07940 A51 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07642 0.00000 0.00001 0.00000 0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 -0.00001 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09186 0.00000 -0.00002 0.00000 -0.00002 2.09185 A58 2.09281 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09850 0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10635 0.00000 -0.00001 0.00000 -0.00001 2.10634 A64 2.08527 0.00000 0.00001 0.00000 0.00001 2.08528 A65 2.09154 0.00000 0.00001 0.00000 0.00001 2.09155 A66 2.09928 -0.00001 -0.00002 0.00000 -0.00002 2.09926 A67 2.13973 0.00001 0.00002 0.00000 0.00002 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06199 A76 2.10259 0.00000 0.00001 0.00000 0.00001 2.10259 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00001 0.00000 0.00000 2.08164 A79 2.11827 0.00000 -0.00001 0.00000 -0.00001 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08374 0.00000 0.00001 0.00000 0.00001 2.08375 A82 2.05171 0.00000 -0.00001 0.00000 -0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14153 A85 3.14183 0.00000 0.00003 0.00000 0.00003 3.14186 D1 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00027 D2 3.12761 0.00000 -0.00001 0.00000 -0.00002 3.12759 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00001 0.00000 0.00001 -3.11312 D5 1.26517 0.00000 -0.00007 0.00000 -0.00007 1.26510 D6 -0.84822 0.00000 -0.00006 0.00000 -0.00006 -0.84829 D7 -2.94928 0.00000 -0.00007 0.00000 -0.00007 -2.94935 D8 0.00502 0.00000 0.00004 0.00000 0.00004 0.00506 D9 3.08672 0.00000 -0.00001 0.00000 -0.00001 3.08671 D10 -0.00601 0.00000 -0.00004 0.00000 -0.00004 -0.00605 D11 -3.14005 0.00000 -0.00002 0.00000 -0.00002 -3.14007 D12 -3.08137 0.00000 0.00001 0.00000 0.00001 -3.08136 D13 0.06778 0.00000 0.00004 0.00000 0.00004 0.06781 D14 -1.58225 0.00000 0.00005 0.00000 0.00005 -1.58220 D15 2.55936 0.00000 0.00002 0.00000 0.00002 2.55938 D16 0.51569 0.00000 0.00001 0.00000 0.00002 0.51570 D17 1.48648 0.00000 -0.00001 0.00000 -0.00001 1.48647 D18 -0.65509 0.00000 -0.00004 0.00000 -0.00004 -0.65514 D19 -2.69876 0.00000 -0.00004 0.00000 -0.00004 -2.69881 D20 -0.00259 0.00000 -0.00003 0.00000 -0.00003 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00085 0.00000 0.00001 0.00000 0.00000 -0.00084 D23 -3.13531 0.00000 -0.00001 0.00000 -0.00001 -3.13532 D24 0.00407 0.00000 0.00002 0.00000 0.00002 0.00409 D25 3.13776 0.00000 0.00000 0.00000 0.00000 3.13775 D26 -0.00856 0.00000 0.00002 0.00000 0.00002 -0.00854 D27 -3.13584 0.00000 0.00002 0.00001 0.00003 -3.13581 D28 0.01518 0.00000 -0.00002 0.00000 -0.00002 0.01516 D29 -3.13624 0.00000 -0.00004 0.00000 -0.00004 -3.13628 D30 0.95312 0.00000 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-0.02871 D49 -3.13846 0.00000 -0.00001 0.00000 -0.00001 -3.13846 D50 2.04359 0.00000 -0.00009 0.00000 -0.00008 2.04351 D51 -1.06621 0.00000 -0.00003 0.00000 -0.00003 -1.06624 D52 -2.13092 0.00000 -0.00007 0.00001 -0.00007 -2.13099 D53 1.04246 0.00000 -0.00002 0.00000 -0.00001 1.04244 D54 1.00725 0.00000 -0.00013 0.00002 -0.00011 1.00714 D55 3.10370 0.00000 -0.00014 0.00002 -0.00012 3.10358 D56 -1.08903 0.00000 -0.00012 0.00002 -0.00010 -1.08913 D57 -1.13132 0.00000 -0.00015 0.00002 -0.00013 -1.13145 D58 0.96514 0.00000 -0.00016 0.00002 -0.00014 0.96499 D59 3.05559 0.00000 -0.00015 0.00002 -0.00013 3.05546 D60 3.08521 0.00000 -0.00013 0.00002 -0.00011 3.08511 D61 -1.10152 0.00000 -0.00014 0.00002 -0.00012 -1.10163 D62 0.98894 0.00000 -0.00012 0.00002 -0.00010 0.98884 D63 2.36969 0.00000 0.00000 0.00002 0.00001 2.36970 D64 -0.78752 0.00000 0.00000 0.00001 0.00001 -0.78752 D65 -1.76456 0.00000 0.00002 0.00002 0.00004 -1.76452 D66 1.36142 0.00000 0.00002 0.00001 0.00003 1.36145 D67 0.30964 0.00000 0.00001 0.00002 0.00003 0.30967 D68 -2.84757 0.00000 0.00001 0.00001 0.00002 -2.84754 D69 -0.01467 0.00000 0.00001 0.00000 0.00002 -0.01466 D70 3.13759 0.00000 0.00003 0.00000 0.00003 3.13762 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02645 0.00000 0.00002 0.00000 0.00001 -0.02643 D73 2.83193 0.00000 0.00001 -0.00002 -0.00001 2.83192 D74 -0.30740 0.00000 -0.00002 -0.00002 -0.00003 -0.30744 D75 -0.32082 0.00000 -0.00001 -0.00002 -0.00002 -0.32085 D76 2.82303 0.00000 -0.00003 -0.00002 -0.00005 2.82298 D77 3.13269 0.00000 -0.00006 0.00000 -0.00006 3.13263 D78 -0.02746 0.00000 -0.00001 0.00000 -0.00001 -0.02747 D79 -0.01114 0.00000 -0.00004 0.00000 -0.00004 -0.01118 D80 3.11189 0.00000 0.00001 0.00000 0.00001 3.11190 D81 -3.13630 0.00000 0.00002 0.00000 0.00003 -3.13627 D82 -0.00128 0.00000 0.00006 0.00000 0.00006 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14066 0.00000 0.00004 0.00000 0.00003 -3.14062 D85 0.00724 0.00000 0.00004 0.00000 0.00004 0.00728 D86 3.13917 0.00000 0.00004 0.00000 0.00004 3.13921 D87 -3.11604 0.00000 -0.00001 0.00000 -0.00001 -3.11605 D88 0.01589 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13795 0.00000 -0.00001 0.00000 -0.00001 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00038 D91 0.00599 0.00000 -0.00001 0.00000 -0.00001 0.00599 D92 -3.13157 0.00000 -0.00001 0.00000 -0.00001 -3.13158 D93 -3.14152 0.00000 -0.00003 0.00000 -0.00003 -3.14155 D94 0.00323 0.00000 -0.00001 0.00000 -0.00001 0.00323 D95 -0.00396 0.00000 -0.00003 0.00000 -0.00003 -0.00399 D96 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D97 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00002 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D100 0.00338 0.00000 -0.00002 0.00000 -0.00002 0.00336 D101 -3.10976 0.00000 0.00008 0.00000 0.00007 -3.10969 D102 0.02721 0.00000 0.00004 0.00000 0.00004 0.02725 D103 0.00175 0.00000 0.00002 0.00000 0.00002 0.00177 D104 3.13872 0.00000 -0.00001 0.00000 -0.00001 3.13871 D105 -0.02207 0.00000 -0.00003 0.00000 -0.00002 -0.02209 D106 3.10883 0.00000 -0.00007 0.00000 -0.00007 3.10877 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13916 0.00000 -0.00002 0.00000 -0.00002 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00223 0.00000 0.00002 0.00000 0.00002 0.00225 D112 -3.13738 0.00000 0.00003 0.00000 0.00003 -3.13735 D113 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00065 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00080 0.00000 -0.00003 0.00000 -0.00003 -0.00082 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00066 0.00000 0.00003 0.00000 0.00003 0.00069 D118 3.14114 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D121 3.13181 0.00000 -0.00006 0.00000 -0.00006 3.13175 D122 0.00072 0.00000 -0.00002 0.00000 -0.00001 0.00071 D123 -0.00870 0.00000 -0.00004 0.00000 -0.00004 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-3.103060D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927828 6.677451 2 9 0 -2.006628 10.812465 2.835601 3 9 0 2.412494 9.468864 0.000275 4 8 0 1.072989 8.393395 4.471686 5 7 0 1.117143 11.170051 5.084235 6 7 0 2.152191 10.906928 5.913893 7 7 0 2.698845 12.551837 4.461771 8 7 0 -0.511451 7.358177 6.486301 9 7 0 3.789867 4.281587 11.978330 10 6 0 3.071499 11.760083 5.502121 11 6 0 1.463200 12.146034 4.227241 12 6 0 -0.104855 10.396227 5.145465 13 6 0 -0.064429 9.169054 4.193659 14 6 0 -1.365222 8.319597 4.372330 15 6 0 -1.373929 7.104419 3.433671 16 6 0 -1.499470 7.859424 5.800515 17 6 0 -2.209290 7.235667 8.040663 18 6 0 -0.890997 7.007037 7.765396 19 6 0 2.997846 4.743947 11.268245 20 6 0 0.109624 6.428803 8.681398 21 6 0 -0.108408 6.398268 10.064240 22 6 0 0.832826 5.843369 10.916330 23 6 0 2.017469 5.315893 10.389506 24 6 0 2.251193 5.348618 9.010400 25 6 0 1.300490 5.902348 8.167270 26 6 0 0.062703 9.652303 2.751561 27 6 0 1.188242 9.325189 1.997435 28 6 0 1.313644 9.799289 0.701839 29 6 0 0.353460 10.599910 0.105918 30 6 0 -0.775095 10.932395 0.846873 31 6 0 -0.898897 10.457704 2.141349 32 1 0 4.042817 11.817521 5.972720 33 1 0 0.793183 12.525549 3.469301 34 1 0 0.904149 7.946049 5.320588 35 1 0 -2.219749 8.957274 4.136015 36 1 0 -2.757819 7.022062 8.945879 37 1 0 -1.011552 6.825393 10.485910 38 1 0 0.658252 5.825209 11.985885 39 1 0 3.169850 4.940058 8.605228 40 1 0 1.475256 5.923975 7.098107 41 1 0 1.961435 8.705060 2.430500 42 1 0 0.486029 10.953339 -0.909341 43 1 0 -1.558324 11.555706 0.432437 44 1 0 -0.946312 11.045128 4.900992 45 1 0 -0.210033 10.061580 6.177805 46 1 0 -0.494888 6.482313 3.614818 47 1 0 -2.270653 6.503234 3.600042 48 1 0 -1.365140 7.426845 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904458 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649057 4.244139 4.790034 0.000000 5 N 5.472013 3.865511 5.515308 2.843762 0.000000 6 N 5.994178 5.174996 6.091524 3.092327 1.352364 7 N 7.660733 5.273645 5.430623 4.464991 2.190565 8 N 2.553175 5.243594 7.421118 2.764200 4.375899 9 N 9.348824 12.642833 13.125501 8.979871 10.105589 10 C 7.269436 5.813406 5.996189 4.048510 2.083813 11 C 6.607100 3.969230 5.092704 3.780783 1.344150 12 C 4.096446 3.020839 5.802588 2.419221 1.447699 13 C 4.035579 2.883966 4.879498 1.404516 2.488620 14 C 2.848938 2.997887 5.891249 2.441350 3.846301 15 C 3.717691 3.808884 5.631679 2.954038 5.045708 16 C 1.733227 4.215256 7.178896 2.944224 4.280184 17 C 1.717993 6.318799 9.539177 4.985106 5.940118 18 C 2.539594 6.326831 8.790378 4.077714 5.343401 19 C 8.191563 11.531746 12.232523 7.950897 9.114485 20 C 3.986054 7.607126 9.481934 4.744404 6.036068 21 C 4.704282 8.679954 10.819745 6.054163 7.005165 22 C 6.078598 9.902151 11.610332 6.934965 7.903651 23 C 6.760585 10.171881 11.195505 6.736739 7.951582 24 C 6.292507 9.279592 9.908825 5.590954 7.112660 25 C 4.975486 7.966993 8.980890 4.462556 6.106342 26 C 5.265286 2.373852 3.622808 2.358889 2.976033 27 C 6.429405 3.622390 2.346930 2.646402 3.596791 28 C 7.599787 4.074761 1.344933 4.030658 4.595976 29 C 7.843679 3.614742 2.351605 4.944326 5.068719 30 C 6.924001 2.342241 3.608237 4.795957 4.646749 31 C 5.600126 1.354588 4.065380 3.685129 3.637641 32 H 8.070185 6.888211 6.621498 4.774686 3.125411 33 H 6.765043 3.342929 4.898941 4.261192 2.133152 34 H 4.126562 4.781645 5.735835 0.974300 3.239663 35 H 2.848937 2.275573 6.230871 3.357493 4.114651 36 H 2.453863 7.229587 10.618041 6.047648 6.865379 37 H 4.432327 8.684132 11.342864 6.555519 7.251585 38 H 6.777277 10.756487 12.649443 7.951777 8.741320 39 H 7.114967 9.724695 9.753404 5.780012 7.444717 40 H 4.914970 7.361373 7.988984 3.627387 5.630740 41 H 6.571626 4.511185 2.587053 2.247868 3.719048 42 H 8.877848 4.500863 2.596601 5.987761 6.030607 43 H 7.363406 2.555108 4.506558 5.765375 5.380156 44 H 4.130612 2.333290 6.146805 3.360590 2.075339 45 H 3.542172 3.868063 6.737272 2.709212 2.045971 46 H 4.208251 4.652178 5.516999 2.616237 5.170369 47 H 3.467215 4.384467 6.609474 3.938580 5.954760 48 H 4.613240 3.474536 4.914432 3.348384 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473955 6.432637 0.000000 9 N 9.129869 11.228802 7.624245 0.000000 10 C 1.320060 1.359438 5.760462 9.918933 0.000000 11 C 2.203381 1.321552 5.650325 11.284604 2.088278 12 C 2.438351 3.602059 3.345581 9.962215 3.475131 13 C 3.300427 4.376162 2.955556 9.967147 4.273120 14 C 4.630647 5.868262 2.474293 10.036518 5.726942 15 C 5.748400 6.878869 3.182265 10.375180 6.761326 16 C 4.757601 6.437145 1.302971 8.885009 6.016473 17 C 6.084721 8.072170 2.305148 7.760264 7.402788 18 C 5.281875 7.385506 1.379651 6.862024 6.589024 19 C 8.207713 10.362462 6.482002 1.159868 9.081838 20 C 5.646660 7.874063 2.463315 5.387437 6.877722 21 C 6.531746 8.782638 3.726327 4.831213 7.724881 22 C 7.239111 9.494572 4.871024 3.508717 8.326633 23 C 7.163026 9.378763 5.079505 2.595292 8.156292 24 C 6.363409 8.530931 4.247541 3.509227 7.354442 25 C 5.554180 7.739626 2.868488 4.831981 6.674769 26 C 3.992541 4.275671 4.420515 11.307944 4.589245 27 C 4.332405 4.331989 5.187294 11.481491 4.664568 28 C 5.394027 4.861316 6.538349 12.795935 5.475170 29 C 6.087878 5.318299 7.208758 13.881075 6.152459 30 C 5.851866 5.268619 6.681892 13.747052 6.095301 31 C 4.872682 4.765869 5.351242 12.525778 5.362372 32 H 2.099312 2.151382 6.394597 9.639587 1.080843 33 H 3.231542 2.148776 6.124221 12.220744 3.147860 34 H 3.267479 5.017149 1.925721 8.129033 4.390583 35 H 5.106452 6.100784 3.316510 10.930664 6.141604 36 H 6.956530 8.969995 3.347934 7.718689 8.263731 37 H 6.897212 9.102167 4.065812 5.634881 8.115455 38 H 8.057593 10.296787 5.827831 3.491395 9.115134 39 H 6.624383 8.679243 4.887650 3.492251 7.493443 40 H 5.166277 7.237125 2.525519 5.645479 6.257421 41 H 4.125364 4.412202 4.937487 10.680417 4.472166 42 H 7.023871 6.024998 8.283458 14.883537 6.960053 43 H 6.650954 5.945696 7.440730 14.656861 6.868678 44 H 3.262788 3.968660 4.036820 10.874998 4.124964 45 H 2.522769 4.196156 2.737592 9.113375 3.756317 46 H 5.645351 6.910600 3.002138 9.651458 6.643485 47 H 6.656423 7.875537 3.486576 10.576451 7.732461 48 H 6.074511 6.861000 4.184774 11.331408 6.938687 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553552 0.000000 14 C 4.760530 2.549246 1.563829 0.000000 15 C 5.839259 3.921325 2.560291 1.535518 0.000000 16 C 5.443128 2.968066 2.521202 1.506484 2.487517 17 C 7.220878 4.774930 4.810182 3.917144 4.683954 18 C 6.668589 4.355303 4.256153 3.668869 4.359650 19 C 10.330623 8.891764 8.888693 8.909281 9.277112 20 C 7.372817 5.318767 5.261091 4.931363 5.495091 21 C 8.341302 6.338615 6.491757 6.137502 6.787093 22 C 9.212213 7.410172 7.553777 7.333966 7.902544 23 C 9.215832 7.603554 7.587468 7.528031 7.942547 24 C 8.348917 6.779901 6.569538 6.589148 6.879263 25 C 7.384708 5.594752 5.322025 5.229788 5.568164 26 C 3.218341 2.512424 1.526217 2.538103 3.003481 27 C 3.606217 3.567817 2.533173 3.629259 3.682298 28 C 4.237693 4.702583 3.806454 4.778945 4.684899 29 C 4.539529 5.064442 4.351046 5.133806 5.126038 30 C 4.231994 4.383444 3.849077 4.427619 4.658704 31 C 3.575040 3.107892 2.562993 3.125098 3.624951 32 H 3.131939 4.461795 5.200857 6.636536 7.615855 33 H 1.080476 2.854822 3.539245 4.812920 5.838347 34 H 4.375823 2.655585 1.924540 2.487725 3.075457 35 H 4.872436 2.749973 2.166466 1.092105 2.154477 36 H 8.144792 5.732918 5.869200 4.953813 5.683869 37 H 8.579310 6.487936 6.781018 6.303458 7.067053 38 H 10.039787 8.262438 8.510132 8.263330 8.882933 39 H 8.602646 7.243165 6.914254 7.064389 7.216328 40 H 6.852448 5.129386 4.619197 4.608382 4.789509 41 H 3.913671 3.807970 2.725462 3.871167 3.833153 42 H 5.363008 6.109025 5.433902 6.185449 6.093881 43 H 4.886577 5.066517 4.698363 5.102200 5.371719 44 H 2.733439 1.090361 2.190363 2.807754 4.226709 45 H 3.308982 1.090311 2.180514 2.762011 4.198777 46 H 6.023862 4.220632 2.781893 2.169544 1.092037 47 H 6.795310 4.715337 3.510897 2.171499 1.092344 48 H 5.800460 4.242354 2.824881 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034767 2.503543 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420883 23 C 6.316427 5.202701 4.266743 1.435425 2.792145 24 C 5.538500 4.939358 3.764804 2.453769 2.421024 25 C 4.155893 3.756638 2.486857 3.720075 1.399873 26 C 3.866643 6.243131 5.748523 10.258700 6.749528 27 C 4.882180 7.240852 6.554879 10.498113 7.363955 28 C 6.137849 8.534727 7.908916 11.833933 8.745468 29 C 6.585746 8.991440 8.551316 12.879543 9.539206 30 C 5.874218 8.214214 7.955364 12.693973 9.079915 31 C 4.527830 6.848398 6.598262 11.451282 7.747348 32 H 6.812719 8.022383 7.120180 8.897753 7.200363 33 H 5.697679 7.608879 7.193529 11.235542 8.050064 34 H 2.452594 4.194872 3.175118 7.071892 3.772048 35 H 2.120056 4.267354 4.329135 9.790001 5.699092 36 H 3.489689 1.079781 2.208798 6.611421 2.940092 37 H 4.822884 2.753568 2.729235 4.584729 2.161153 38 H 6.859489 5.077102 4.648593 2.675413 3.403667 39 H 6.179940 5.875687 4.633378 2.675762 3.403989 40 H 3.778717 4.023037 2.686532 4.593561 2.150956 41 H 4.904076 7.143388 6.283372 9.740138 6.905380 42 H 7.650927 10.059244 9.629151 13.898179 10.611097 43 H 6.517839 8.773345 8.654941 13.585782 9.854570 44 H 3.356164 5.095551 4.951166 9.787910 6.059450 45 H 2.579630 3.931037 3.509187 8.029962 4.423486 46 H 2.771803 4.805707 4.202325 8.590463 5.102797 47 H 2.697416 4.501037 4.416723 9.468554 5.611724 48 H 3.440360 5.716463 5.412469 10.249633 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042373 8.997987 7.904699 6.702550 27 C 8.678797 9.581027 9.337502 8.131708 7.056579 28 C 10.061994 10.964320 10.697996 9.472047 8.421341 29 C 10.818285 11.820299 11.680836 10.510341 9.378131 30 C 10.293815 11.396383 11.419516 10.343121 9.121273 31 C 8.937343 10.064355 10.147685 9.121935 7.867674 32 H 7.958738 8.392486 8.116724 7.367777 6.879366 33 H 9.047080 10.005565 10.068131 9.183568 8.136034 34 H 5.091476 5.978183 5.818173 4.709129 3.526669 35 H 6.793388 8.061469 8.385692 7.534677 6.162440 36 H 2.942657 4.262010 5.272424 5.281551 4.281339 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238903 9.026203 8.650744 7.392209 6.418922 42 H 11.896281 12.887147 12.719672 11.529526 10.419247 43 H 11.021481 12.176222 12.282703 11.252636 9.998045 44 H 6.996751 8.149105 8.469470 7.717610 6.493448 45 H 5.341775 6.429189 6.724711 6.024387 4.851686 46 H 6.461538 7.448701 7.319076 6.159427 4.927937 47 H 6.817051 7.974652 8.117549 7.145083 5.828696 48 H 7.844088 8.946227 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559257 5.492104 6.269277 7.036569 7.090136 33 H 3.050294 3.544681 3.919466 3.900485 3.445977 34 H 3.196753 3.609167 4.993499 5.876990 5.634913 35 H 2.758509 4.040209 4.998742 5.055822 4.099583 36 H 7.296786 8.316048 9.604894 10.031248 9.209548 37 H 8.304553 9.118239 10.487070 11.128992 10.480191 38 H 10.013693 10.597164 11.981341 12.807196 12.337560 39 H 8.131730 8.174294 9.461564 10.592651 10.567060 40 H 5.898152 6.137384 7.480402 8.486076 8.320232 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752840 3.993138 4.928732 4.988021 4.059298 45 H 3.461364 4.469110 5.690044 6.121694 5.431063 46 H 3.332410 3.678424 4.770594 5.476009 5.248168 47 H 4.010125 4.742967 5.666634 5.989793 5.425320 48 H 2.668717 3.205879 3.956591 4.270764 3.875383 31 32 33 34 35 31 C 0.000000 32 H 6.399144 0.000000 33 H 2.983718 4.162755 0.000000 34 H 4.434743 5.026411 4.940789 0.000000 35 H 2.823939 7.125604 4.717505 3.490634 0.000000 36 H 7.846072 8.836558 8.537616 5.235121 5.212422 37 H 9.101542 8.416464 9.218549 5.621950 6.806307 38 H 10.990887 9.138995 10.837202 6.998900 8.928223 39 H 9.422359 7.415637 9.463930 4.995823 8.072154 40 H 7.124658 6.526312 7.564009 2.752184 5.623873 41 H 3.367027 5.154307 4.127960 3.169631 4.522687 42 H 3.386795 7.794890 4.662476 6.930414 6.063096 43 H 2.135610 7.882643 3.961404 6.556479 4.572289 44 H 2.821869 5.161066 2.695780 3.633807 2.562414 45 H 4.113931 4.605662 3.796522 2.540018 3.070400 46 H 4.258881 7.390191 6.180696 2.647543 3.061409 47 H 4.432530 8.586685 6.758140 3.888619 2.512403 48 H 3.076584 7.833210 5.640905 3.742590 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726906 2.457343 0.000000 39 H 6.291903 4.957375 4.303539 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219124 8.789847 10.064651 7.332310 5.455030 42 H 11.095172 12.212061 13.878552 11.571062 9.507486 43 H 9.719640 11.124169 13.085639 11.528961 9.238514 44 H 5.985626 7.000123 8.945271 8.242332 6.075978 45 H 4.836539 5.447486 7.241170 6.598938 4.561462 46 H 5.816562 6.899025 8.475628 6.380678 4.040608 47 H 5.393003 7.007446 8.908454 7.556089 5.157890 48 H 6.714282 8.125814 9.936718 8.085667 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475962 5.984980 4.539078 0.000000 45 H 4.538470 7.176864 6.087656 1.771927 0.000000 46 H 3.518059 6.435859 6.082578 4.762070 4.411486 47 H 4.911866 6.909216 6.005714 4.906643 4.853127 48 H 3.563926 5.171975 4.573540 4.424019 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318993 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719430719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294866880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000024 0.000013 -0.000029 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3656 3517. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002123 0.000001108 2 9 0.000000657 0.000001638 0.000001251 3 9 -0.000001383 -0.000000606 -0.000000770 4 8 -0.000000427 -0.000000715 0.000000063 5 7 0.000001711 0.000000018 -0.000000648 6 7 0.000001898 -0.000001293 0.000000031 7 7 0.000001997 -0.000001646 -0.000000491 8 7 -0.000000440 0.000000170 0.000000378 9 7 -0.000000100 -0.000002888 -0.000002047 10 6 0.000002197 -0.000001830 -0.000000434 11 6 0.000001589 -0.000000369 -0.000000010 12 6 0.000000454 -0.000000055 0.000000308 13 6 0.000000070 0.000000761 -0.000000128 14 6 -0.000000722 0.000001248 0.000000718 15 6 -0.000001407 0.000001633 0.000000665 16 6 -0.000000145 0.000000830 0.000000821 17 6 0.000000159 0.000001195 0.000000783 18 6 0.000000163 0.000000768 -0.000000016 19 6 -0.000000056 -0.000002813 -0.000001548 20 6 -0.000000004 -0.000000413 -0.000000085 21 6 0.000000456 -0.000000272 0.000000132 22 6 0.000000562 -0.000001227 -0.000000580 23 6 -0.000000230 -0.000001529 -0.000001245 24 6 -0.000000410 -0.000001716 -0.000001080 25 6 -0.000000594 -0.000001207 -0.000000857 26 6 -0.000000701 0.000000657 0.000000518 27 6 -0.000000744 -0.000000026 -0.000000268 28 6 -0.000001248 0.000000009 -0.000000009 29 6 -0.000000817 0.000000699 0.000000134 30 6 -0.000000312 0.000001341 0.000000835 31 6 -0.000000058 0.000001259 0.000001197 32 1 0.000002311 -0.000002409 -0.000001044 33 1 0.000001685 -0.000000095 0.000000402 34 1 -0.000000237 -0.000000287 -0.000000647 35 1 -0.000000440 0.000001934 0.000000922 36 1 0.000000482 0.000001510 0.000001093 37 1 0.000000896 0.000000184 0.000000272 38 1 0.000000832 -0.000001071 -0.000000452 39 1 -0.000000998 -0.000002191 -0.000001702 40 1 -0.000000979 -0.000000863 -0.000000818 41 1 -0.000001129 -0.000000600 -0.000000761 42 1 -0.000001052 0.000000806 0.000000262 43 1 -0.000000037 0.000001923 0.000001126 44 1 0.000001482 0.000001084 0.000000847 45 1 0.000001285 0.000000107 0.000000468 46 1 -0.000002085 0.000000780 -0.000000040 47 1 -0.000002021 0.000001966 0.000000896 48 1 -0.000002020 0.000001477 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000514 RMS 0.000000123 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -3.25D-09 DEPred=-3.10D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00009 0.00137 0.00320 0.00448 0.00517 Eigenvalues --- 0.00887 0.01077 0.01324 0.01513 0.01636 Eigenvalues --- 0.01769 0.01871 0.01923 0.01987 0.02102 Eigenvalues --- 0.02131 0.02151 0.02156 0.02185 0.02215 Eigenvalues --- 0.02217 0.02238 0.02248 0.02253 0.02272 Eigenvalues --- 0.02317 0.02394 0.02477 0.02569 0.02603 Eigenvalues --- 0.02809 0.02942 0.03820 0.04450 0.04579 Eigenvalues --- 0.04874 0.05220 0.05488 0.05549 0.05627 Eigenvalues --- 0.05868 0.06306 0.06840 0.07241 0.07495 Eigenvalues --- 0.08264 0.08645 0.08892 0.09302 0.12360 Eigenvalues --- 0.13075 0.14252 0.14416 0.15042 0.15374 Eigenvalues --- 0.15643 0.15719 0.15829 0.15899 0.15994 Eigenvalues --- 0.16009 0.16030 0.16116 0.16290 0.17757 Eigenvalues --- 0.18706 0.19408 0.20225 0.21383 0.21550 Eigenvalues --- 0.22018 0.22337 0.22538 0.23025 0.23466 Eigenvalues --- 0.24058 0.24595 0.24632 0.24709 0.25067 Eigenvalues --- 0.25281 0.25555 0.26338 0.27328 0.28836 Eigenvalues --- 0.29113 0.29628 0.30819 0.31633 0.32193 Eigenvalues --- 0.33136 0.33660 0.33920 0.34449 0.34496 Eigenvalues --- 0.34698 0.34763 0.35101 0.35309 0.35439 Eigenvalues --- 0.35497 0.35512 0.35550 0.35581 0.35688 Eigenvalues --- 0.35766 0.35942 0.36268 0.36377 0.37104 Eigenvalues --- 0.38187 0.39840 0.40816 0.42107 0.42902 Eigenvalues --- 0.43063 0.43644 0.45029 0.45541 0.45842 Eigenvalues --- 0.46136 0.46673 0.47285 0.47669 0.48242 Eigenvalues --- 0.49051 0.49585 0.49795 0.50638 0.51525 Eigenvalues --- 0.52974 0.53461 0.55353 0.56551 0.59923 Eigenvalues --- 0.65382 0.67242 1.27805 Eigenvalue 1 is 9.32D-05 Eigenvector: D76 D75 D57 D60 D58 1 0.26774 0.25324 -0.23989 -0.23864 -0.23383 D61 D54 D59 D62 D55 1 -0.23258 -0.21848 -0.21494 -0.21369 -0.21241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-7.82585673D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28474 0.01043 0.34774 0.11079 0.24630 Iteration 1 RMS(Cart)= 0.00008770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00001 0.00002 2.71257 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94416 A28 1.92662 0.00000 0.00000 0.00001 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00001 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00001 0.00001 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-0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-2.531590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927928 6.677524 2 9 0 -2.006622 10.812444 2.835543 3 9 0 2.412559 9.468804 0.000325 4 8 0 1.072994 8.393421 4.471737 5 7 0 1.117122 11.170112 5.084184 6 7 0 2.152174 10.907073 5.913864 7 7 0 2.698764 12.551949 4.461676 8 7 0 -0.511456 7.358176 6.486326 9 7 0 3.789849 4.281415 11.978269 10 6 0 3.071448 11.760244 5.502052 11 6 0 1.463136 12.146087 4.227163 12 6 0 -0.104860 10.396269 5.145448 13 6 0 -0.064423 9.169072 4.193681 14 6 0 -1.365215 8.319619 4.372370 15 6 0 -1.373935 7.104425 3.433735 16 6 0 -1.499465 7.859467 5.800561 17 6 0 -2.209261 7.235776 8.040735 18 6 0 -0.890990 7.007061 7.765428 19 6 0 2.997833 4.743806 11.268200 20 6 0 0.109621 6.428782 8.681407 21 6 0 -0.108425 6.398175 10.064240 22 6 0 0.832795 5.843225 10.916312 23 6 0 2.017452 5.315786 10.389475 24 6 0 2.251191 5.348594 9.010370 25 6 0 1.300493 5.902361 8.167261 26 6 0 0.062721 9.652287 2.751569 27 6 0 1.188273 9.325163 1.997468 28 6 0 1.313694 9.799237 0.701866 29 6 0 0.353520 10.599845 0.105912 30 6 0 -0.775052 10.932333 0.846837 31 6 0 -0.898876 10.457669 2.141322 32 1 0 4.042759 11.817749 5.972656 33 1 0 0.793109 12.525541 3.469199 34 1 0 0.904120 7.946063 5.320630 35 1 0 -2.219736 8.957300 4.136045 36 1 0 -2.757772 7.022214 8.945972 37 1 0 -1.011577 6.825271 10.485924 38 1 0 0.658207 5.825000 11.985864 39 1 0 3.169860 4.940069 8.605189 40 1 0 1.475270 5.924053 7.098100 41 1 0 1.961461 8.705047 2.430562 42 1 0 0.486110 10.953254 -0.909352 43 1 0 -1.558281 11.555629 0.432377 44 1 0 -0.946327 11.045150 4.900951 45 1 0 -0.210033 10.061668 6.177805 46 1 0 -0.494851 6.482365 3.614831 47 1 0 -2.270618 6.503199 3.600180 48 1 0 -1.365232 7.426833 2.390162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904486 0.000000 3 F 8.728011 5.419685 0.000000 4 O 4.649044 4.244153 4.790032 0.000000 5 N 5.471993 3.865500 5.515272 2.843774 0.000000 6 N 5.994180 5.174998 6.091499 3.092379 1.352365 7 N 7.660712 5.273599 5.430594 4.465040 2.190566 8 N 2.553174 5.243634 7.421106 2.764196 4.375971 9 N 9.348824 12.642896 13.125435 8.979861 10.105741 10 C 7.269430 5.813380 5.996151 4.048563 2.083809 11 C 6.607066 3.969185 5.092682 3.780810 1.344149 12 C 4.096425 3.020854 5.802575 2.419220 1.447697 13 C 4.035572 2.883981 4.879499 1.404517 2.488616 14 C 2.848945 2.997901 5.891263 2.441349 3.846295 15 C 3.717707 3.808875 5.631707 2.954052 5.045707 16 C 1.733227 4.215283 7.178902 2.944219 4.280198 17 C 1.717991 6.318832 9.539173 4.985086 5.940119 18 C 2.539591 6.326874 8.790360 4.077699 5.343461 19 C 8.191564 11.531810 12.232463 7.950887 9.114633 20 C 3.986047 7.607174 9.481900 4.744387 6.036164 21 C 4.704268 8.680033 10.819728 6.054159 7.005306 22 C 6.078585 9.902235 11.610308 6.934965 7.903815 23 C 6.760578 10.171937 11.195450 6.736725 7.951719 24 C 6.292499 9.279607 9.908737 5.590913 7.112743 25 C 4.975479 7.967002 8.980815 4.462514 6.106405 26 C 5.265293 2.373856 3.622809 2.358893 2.976012 27 C 6.429412 3.622393 2.346931 2.646401 3.596765 28 C 7.599801 4.074760 1.344934 4.030656 4.595939 29 C 7.843705 3.614742 2.351604 4.944328 5.068677 30 C 6.924029 2.342240 3.608235 4.795962 4.646716 31 C 5.600145 1.354588 4.065381 3.685136 3.637618 32 H 8.070188 6.888188 6.621468 4.774755 3.125407 33 H 6.764998 3.342860 4.898912 4.261200 2.133155 34 H 4.126524 4.781654 5.735832 0.974304 3.239718 35 H 2.848946 2.275584 6.230888 3.357487 4.114624 36 H 2.453865 7.229620 10.618038 6.047624 6.865368 37 H 4.432310 8.684238 11.342873 6.555530 7.251745 38 H 6.777264 10.756592 12.649434 7.951788 8.741511 39 H 7.114964 9.724689 9.753288 5.779958 7.444773 40 H 4.914964 7.361340 7.988878 3.627311 5.630743 41 H 6.571622 4.511187 2.587057 2.247861 3.719027 42 H 8.877879 4.500864 2.596596 5.987762 6.030561 43 H 7.363436 2.555101 4.506559 5.765379 5.380122 44 H 4.130583 2.333300 6.146797 3.360587 2.075334 45 H 3.542156 3.868088 6.737264 2.709219 2.045971 46 H 4.208319 4.652131 5.516928 2.616211 5.170341 47 H 3.467215 4.384513 6.609532 3.938565 5.954757 48 H 4.613226 3.474494 4.914536 3.348461 5.237554 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.474071 6.432728 0.000000 9 N 9.130078 11.229040 7.624245 0.000000 10 C 1.320059 1.359438 5.760573 9.919191 0.000000 11 C 2.203381 1.321552 5.650391 11.284781 2.088274 12 C 2.438358 3.602056 3.345636 9.962310 3.475130 13 C 3.300452 4.376172 2.955571 9.967166 4.273137 14 C 4.630675 5.868263 2.474285 10.036506 5.726959 15 C 5.748445 6.878885 3.182227 10.375119 6.761363 16 C 4.757648 6.437168 1.302969 8.885008 6.016512 17 C 6.084745 8.072178 2.305149 7.760266 7.402811 18 C 5.281973 7.385587 1.379649 6.862027 6.589123 19 C 8.207918 10.362688 6.482003 1.159867 9.082086 20 C 5.646805 7.874196 2.463309 5.387444 6.877878 21 C 6.531929 8.782822 3.726326 4.831223 7.725085 22 C 7.239324 9.494795 4.871023 3.508727 8.326878 23 C 7.163221 9.378968 5.079498 2.595299 8.156522 24 C 6.363556 8.531076 4.247521 3.509239 7.354616 25 C 5.554305 7.739737 2.868466 4.831991 6.674909 26 C 3.992545 4.275655 4.420524 11.307950 4.589235 27 C 4.332402 4.331980 5.187288 11.481461 4.664556 28 C 5.394004 4.861277 6.538343 12.795896 5.475129 29 C 6.087845 5.318229 7.208765 13.881058 6.152397 30 C 5.851842 5.268550 6.681909 13.747065 6.095246 31 C 4.872674 4.765823 5.351262 12.525804 5.362340 32 H 2.099309 2.151380 6.394726 9.639899 1.080842 33 H 3.231545 2.148774 6.124263 12.220897 3.147856 34 H 3.267591 5.017244 1.925698 8.129035 4.390695 35 H 5.106453 6.100753 3.316510 10.930667 6.141588 36 H 6.956536 8.969987 3.347935 7.718688 8.263736 37 H 6.897403 9.102364 4.065821 5.634889 8.115666 38 H 8.057828 10.297044 5.827835 3.491402 9.115408 39 H 6.624505 8.679363 4.887628 3.492259 7.493593 40 H 5.166344 7.237173 2.525482 5.645491 6.257498 41 H 4.125371 4.412221 4.937469 10.680366 4.472175 42 H 7.023829 6.024915 8.283464 14.883510 6.959979 43 H 6.650925 5.945615 7.440749 14.656885 6.868615 44 H 3.262785 3.968639 4.036868 10.875104 4.124948 45 H 2.522776 4.196153 2.737683 9.113493 3.756318 46 H 5.645382 6.910584 3.002134 9.651421 6.643501 47 H 6.656451 7.875552 3.486471 10.576292 7.732485 48 H 6.074594 6.861053 4.184759 11.331385 6.938764 11 12 13 14 15 11 C 0.000000 12 C 2.522642 0.000000 13 C 3.346218 1.553547 0.000000 14 C 4.760515 2.549238 1.563828 0.000000 15 C 5.839251 3.921320 2.560294 1.535516 0.000000 16 C 5.443133 2.968073 2.521205 1.506483 2.487511 17 C 7.220871 4.774925 4.810175 3.917146 4.683959 18 C 6.668644 4.355344 4.256158 3.668861 4.359619 19 C 10.330792 8.891858 8.888713 8.909271 9.277053 20 C 7.372914 5.318830 5.261099 4.931349 5.495042 21 C 8.341449 6.338713 6.491785 6.137496 6.787039 22 C 9.212389 7.410282 7.553809 7.333959 7.902483 23 C 9.215984 7.603639 7.587482 7.528014 7.942484 24 C 8.349013 6.779942 6.569522 6.589114 6.879196 25 C 7.384777 5.594781 5.322004 5.229754 5.568104 26 C 3.218319 2.512419 1.526221 2.538109 3.003487 27 C 3.606203 3.567806 2.533173 3.629267 3.682316 28 C 4.237660 4.702570 3.806454 4.778957 4.684920 29 C 4.539474 5.064433 4.351051 5.133824 5.126058 30 C 4.231936 4.383444 3.849084 4.427634 4.658711 31 C 3.574995 3.107894 2.563001 3.125109 3.624950 32 H 3.131934 4.461796 5.200884 6.636566 7.615912 33 H 1.080477 2.854813 3.539226 4.812884 5.838308 34 H 4.375886 2.655605 1.924537 2.487695 3.075429 35 H 4.872393 2.749950 2.166458 1.092104 2.154476 36 H 8.144771 5.732903 5.869191 4.953818 5.683883 37 H 8.579474 6.488054 6.781064 6.303466 7.067008 38 H 10.039994 8.262570 8.510178 8.263332 8.882873 39 H 8.602716 7.243184 6.914222 7.064349 7.216263 40 H 6.852455 5.129364 4.619140 4.608329 4.789449 41 H 3.913676 3.807954 2.725457 3.871168 3.833173 42 H 5.362948 6.109016 5.433906 6.185468 6.093904 43 H 4.886512 5.066516 4.698369 5.102213 5.371718 44 H 2.733416 1.090363 2.190355 2.807736 4.226688 45 H 3.308973 1.090312 2.180522 2.762023 4.198794 46 H 6.023820 4.220607 2.781857 2.169540 1.092036 47 H 6.795308 4.715332 3.510900 2.171501 1.092345 48 H 5.800482 4.242368 2.824921 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734864 6.613643 5.702165 0.000000 20 C 3.596567 2.537501 1.474668 4.227578 0.000000 21 C 4.716919 3.034742 2.503535 3.719583 1.400253 22 C 5.972904 4.411604 3.775450 2.453556 2.420880 23 C 6.316419 5.202696 4.266740 1.435433 2.792146 24 C 5.538482 4.939360 3.764797 2.453781 2.421022 25 C 4.155875 3.756644 2.486851 3.720086 1.399872 26 C 3.866650 6.243132 5.748528 10.258708 6.749530 27 C 4.882184 7.240846 6.554868 10.498086 7.363936 28 C 6.137855 8.534726 7.908906 11.833898 8.745447 29 C 6.585762 8.991453 8.551321 12.879529 9.539202 30 C 5.874237 8.214235 7.955382 12.693988 9.079928 31 C 4.527846 6.848414 6.598282 11.451309 7.747368 32 H 6.812772 8.022417 7.120297 8.898051 7.200546 33 H 5.697665 7.608862 7.193566 11.235685 8.050139 34 H 2.452561 4.194833 3.175088 7.071893 3.772027 35 H 2.120057 4.267359 4.329136 9.790005 5.699089 36 H 3.489691 1.079782 2.208798 6.611421 2.940085 37 H 4.822886 2.753527 2.729228 4.584738 2.161151 38 H 6.859488 5.077077 4.648587 2.675420 3.403665 39 H 6.179921 5.875698 4.633375 2.675769 3.403989 40 H 3.778689 4.023052 2.686526 4.593573 2.150955 41 H 4.904070 7.143369 6.283345 9.740089 6.905342 42 H 7.650945 10.059260 9.629156 13.898157 10.611090 43 H 6.517858 8.773370 8.654963 13.585808 9.854590 44 H 3.356164 5.095544 4.951207 9.788013 6.059515 45 H 2.579658 3.931041 3.509255 8.030080 4.423580 46 H 2.771837 4.805773 4.202344 8.590430 5.102788 47 H 2.697373 4.500996 4.416622 9.468399 5.611590 48 H 3.440351 5.716456 5.412449 10.249611 6.538429 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399700 0.000000 24 C 2.789275 2.426751 1.399157 0.000000 25 C 2.414418 2.789179 2.407559 1.386116 0.000000 26 C 8.005854 9.042400 8.997990 7.904667 6.702517 27 C 8.678796 9.581025 9.337474 8.131647 7.056522 28 C 10.061993 10.964315 10.697962 9.471978 8.421279 29 C 10.818305 11.820317 11.680823 10.510289 9.378084 30 C 10.293857 11.396426 11.419528 10.343092 9.121244 31 C 8.937390 10.064404 10.147707 9.121918 7.867655 32 H 7.958968 8.392767 8.116999 7.367997 6.879544 33 H 9.047206 10.005719 10.068257 9.183635 8.136076 34 H 5.091467 5.978183 5.818165 4.709100 3.526631 35 H 6.793398 8.061478 8.385689 7.534653 6.162415 36 H 2.942616 4.261975 5.272415 5.281559 4.281353 37 H 1.084394 2.133391 3.385685 3.873434 3.402004 38 H 2.146833 1.083861 2.157615 3.408537 3.873015 39 H 3.873249 3.408643 2.157054 1.083982 2.147632 40 H 3.395714 3.872731 3.390737 2.142424 1.083569 41 H 8.238879 9.026176 8.650694 7.392130 6.418850 42 H 11.896299 12.887161 12.719652 11.529467 10.419195 43 H 11.021533 12.176276 12.282724 11.252614 9.998022 44 H 6.996857 8.149225 8.469562 7.717655 6.493477 45 H 5.341899 6.429324 6.724823 6.024460 4.851747 46 H 6.461524 7.448676 7.319042 6.159385 4.927908 47 H 6.816905 7.974493 8.117390 7.144930 5.828556 48 H 7.844054 8.946193 8.938013 7.824624 6.542551 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405787 1.385302 0.000000 29 C 2.825232 2.428912 1.384944 0.000000 30 C 2.443028 2.785964 2.380711 1.390394 0.000000 31 C 1.394887 2.378961 2.720484 2.394077 1.384315 32 H 5.559257 5.492103 6.269244 7.036510 7.090084 33 H 3.050253 3.544653 3.919423 3.900416 3.445899 34 H 3.196753 3.609164 4.993495 5.876990 5.634914 35 H 2.758512 4.040218 4.998757 5.055846 4.099604 36 H 7.296787 8.316042 9.604894 10.031264 9.209571 37 H 8.304600 9.118261 10.487095 11.129042 10.480263 38 H 10.013737 10.597177 11.981354 12.807234 12.337625 39 H 8.131678 8.174210 9.461469 10.592571 10.567005 40 H 5.898081 6.137293 7.480306 8.485992 8.320163 41 H 2.146048 1.081635 2.145984 3.402901 3.867492 42 H 3.908211 3.404896 2.147713 1.083161 2.162213 43 H 3.410133 3.868856 3.377244 2.162194 1.083384 44 H 2.752833 3.993130 4.928723 4.988016 4.059298 45 H 3.461369 4.469107 5.690037 6.121692 5.431070 46 H 3.332343 3.678351 4.770518 5.475937 5.248096 47 H 4.010158 4.743005 5.666691 5.989868 5.425389 48 H 2.668765 3.205971 3.956676 4.270821 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399117 0.000000 33 H 2.983650 4.162751 0.000000 34 H 4.434745 5.026544 4.940824 0.000000 35 H 2.823951 7.125599 4.717442 3.490605 0.000000 36 H 7.846089 8.836571 8.537588 5.235080 5.212431 37 H 9.101616 8.416694 9.218699 5.621951 6.806333 38 H 10.990957 9.139305 10.837390 6.998908 8.928243 39 H 9.422320 7.415839 9.463970 4.995789 8.072121 40 H 7.124598 6.526429 7.563988 2.752115 5.623827 41 H 3.367027 5.154333 4.127951 3.169624 4.522688 42 H 3.386798 7.794815 4.662407 6.930412 6.063123 43 H 2.135608 7.882579 3.961319 6.556478 4.572307 44 H 2.821868 5.161050 2.695758 3.633817 2.562376 45 H 4.113941 4.605665 3.796513 2.540053 3.070393 46 H 4.258815 7.390234 6.180616 2.647505 3.061404 47 H 4.432581 8.586724 6.758120 3.888544 2.512440 48 H 3.076585 7.833312 5.640884 3.742620 2.473988 36 37 38 39 40 36 H 0.000000 37 H 2.336544 0.000000 38 H 4.726857 2.457344 0.000000 39 H 6.291923 4.957375 4.303541 0.000000 40 H 4.747551 4.298134 4.956575 2.472079 0.000000 41 H 8.219103 8.789845 10.064637 7.332210 5.454926 42 H 11.095191 12.212110 13.878587 11.570973 9.507397 43 H 9.719668 11.124252 13.085717 11.528912 9.238449 44 H 5.985611 7.000254 8.945417 8.242353 6.075955 45 H 4.836528 5.447626 7.241322 6.598989 4.561474 46 H 5.816642 6.899023 8.475604 6.380632 4.040576 47 H 5.392977 7.007310 8.908292 7.555945 5.157765 48 H 6.714279 8.125781 9.936683 8.085643 5.700130 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518456 0.000000 44 H 4.475950 5.984976 4.539079 0.000000 45 H 4.538461 7.176860 6.087662 1.771925 0.000000 46 H 3.517993 6.435787 6.082508 4.762031 4.411503 47 H 4.911887 6.909299 6.005785 4.906636 4.853129 48 H 3.564035 5.172031 4.573526 4.423999 4.756372 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774654 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318984 0.0729711 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4694842972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4270278549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000101 0.000013 -0.000008 Rot= 1.000000 0.000000 -0.000001 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 5.55D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3672 3572. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005646 0.000001368 2 9 0.000000938 0.000000980 0.000001760 3 9 -0.000002156 -0.000000477 0.000000066 4 8 -0.000001493 -0.000001537 0.000002974 5 7 0.000000692 0.000003892 0.000000476 6 7 0.000001492 -0.000004177 -0.000002969 7 7 0.000001214 -0.000002993 -0.000000287 8 7 -0.000000302 0.000001000 0.000000408 9 7 0.000001993 -0.000003768 -0.000000201 10 6 0.000004497 0.000001242 0.000002673 11 6 0.000002546 -0.000001070 -0.000002802 12 6 -0.000001524 0.000002080 0.000001409 13 6 0.000000607 -0.000000796 -0.000001399 14 6 -0.000003657 0.000002365 0.000000258 15 6 -0.000000965 0.000001818 -0.000000941 16 6 -0.000000362 -0.000000333 -0.000000655 17 6 0.000000410 -0.000002445 -0.000000910 18 6 -0.000000728 0.000003407 0.000001980 19 6 -0.000006703 -0.000000150 -0.000007355 20 6 0.000000823 0.000000159 -0.000001247 21 6 0.000000433 -0.000002292 0.000003975 22 6 0.000002858 -0.000001261 -0.000000480 23 6 0.000001716 -0.000001669 -0.000000857 24 6 0.000000702 -0.000002982 0.000002957 25 6 0.000000650 -0.000001288 -0.000001009 26 6 -0.000001842 0.000000127 0.000000761 27 6 -0.000001655 0.000000034 0.000000549 28 6 0.000000574 0.000000220 -0.000001542 29 6 -0.000001181 -0.000000246 0.000000373 30 6 -0.000000913 0.000001704 0.000001964 31 6 0.000001156 0.000000765 0.000000873 32 1 0.000002669 -0.000002818 -0.000001237 33 1 0.000001495 -0.000000309 0.000001428 34 1 0.000001530 0.000000577 -0.000002911 35 1 -0.000001100 0.000001544 0.000001126 36 1 0.000000096 0.000001487 0.000000034 37 1 0.000001346 0.000000163 0.000000321 38 1 0.000000736 -0.000000831 -0.000000924 39 1 -0.000001516 -0.000002088 -0.000001986 40 1 -0.000000993 -0.000001314 -0.000000541 41 1 -0.000000858 -0.000000647 -0.000001026 42 1 -0.000001262 0.000000975 0.000000148 43 1 0.000000292 0.000002001 0.000000861 44 1 0.000002011 0.000000533 0.000001341 45 1 0.000001369 -0.000001181 -0.000000181 46 1 -0.000001881 0.000000074 0.000000387 47 1 -0.000001699 0.000002565 0.000000580 48 1 -0.000002011 0.000001315 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007355 RMS 0.000001886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006220 RMS 0.000001001 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 9.28D-10 DEPred=-2.53D-11 R=-3.67D+01 Trust test=-3.67D+01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00093 0.00221 0.00347 0.00453 0.00513 Eigenvalues --- 0.00784 0.00844 0.01010 0.01218 0.01509 Eigenvalues --- 0.01616 0.01671 0.01886 0.01953 0.02040 Eigenvalues --- 0.02124 0.02146 0.02156 0.02186 0.02203 Eigenvalues --- 0.02209 0.02231 0.02235 0.02243 0.02255 Eigenvalues --- 0.02277 0.02345 0.02417 0.02491 0.02556 Eigenvalues --- 0.02653 0.02889 0.03256 0.03691 0.04568 Eigenvalues --- 0.04717 0.05110 0.05419 0.05513 0.05592 Eigenvalues --- 0.05666 0.05913 0.06358 0.06665 0.06982 Eigenvalues --- 0.08226 0.08369 0.08678 0.09009 0.12059 Eigenvalues --- 0.14133 0.14487 0.14865 0.15134 0.15283 Eigenvalues --- 0.15728 0.15804 0.15897 0.15925 0.15997 Eigenvalues --- 0.16019 0.16076 0.16159 0.16346 0.18369 Eigenvalues --- 0.18971 0.19450 0.19831 0.21198 0.21779 Eigenvalues --- 0.22039 0.22349 0.22627 0.23261 0.23546 Eigenvalues --- 0.24121 0.24506 0.24562 0.24702 0.24988 Eigenvalues --- 0.25120 0.25288 0.26173 0.26799 0.28462 Eigenvalues --- 0.28773 0.29457 0.30350 0.31046 0.32142 Eigenvalues --- 0.32695 0.33864 0.34476 0.34598 0.34642 Eigenvalues --- 0.34791 0.34943 0.35018 0.35424 0.35490 Eigenvalues --- 0.35502 0.35554 0.35577 0.35590 0.35665 Eigenvalues --- 0.35846 0.36092 0.36408 0.37021 0.37521 Eigenvalues --- 0.38232 0.39394 0.40680 0.41916 0.42207 Eigenvalues --- 0.42826 0.43507 0.44679 0.45729 0.45891 Eigenvalues --- 0.46163 0.46697 0.47327 0.47640 0.48149 Eigenvalues --- 0.48824 0.49114 0.49918 0.50508 0.51531 Eigenvalues --- 0.52069 0.53434 0.53601 0.56161 0.59812 Eigenvalues --- 0.63720 0.66128 1.27692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-5.19453530D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01508 0.31974 0.00993 0.17071 0.48454 Iteration 1 RMS(Cart)= 0.00007492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84117 0.00000 -0.00001 0.00000 -0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71257 -0.00001 -0.00001 0.00000 -0.00002 2.71256 R33 2.64610 0.00000 0.00001 0.00000 0.00001 2.64611 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00001 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13174 0.00000 0.00001 0.00000 0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-8.201769D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927852 6.677457 2 9 0 -2.006621 10.812462 2.835608 3 9 0 2.412496 9.468863 0.000275 4 8 0 1.072997 8.393400 4.471691 5 7 0 1.117135 11.170066 5.084227 6 7 0 2.152190 10.906951 5.913878 7 7 0 2.698826 12.551853 4.461740 8 7 0 -0.511447 7.358170 6.486302 9 7 0 3.789852 4.281558 11.978335 10 6 0 3.071490 11.760111 5.502095 11 6 0 1.463181 12.146044 4.227222 12 6 0 -0.104856 10.396232 5.145465 13 6 0 -0.064422 9.169056 4.193662 14 6 0 -1.365214 8.319600 4.372333 15 6 0 -1.373918 7.104420 3.433676 16 6 0 -1.499462 7.859428 5.800519 17 6 0 -2.209281 7.235693 8.040671 18 6 0 -0.890992 7.007042 7.765400 19 6 0 2.997833 4.743919 11.268249 20 6 0 0.109624 6.428796 8.681402 21 6 0 -0.108413 6.398253 10.064244 22 6 0 0.832815 5.843344 10.916333 23 6 0 2.017459 5.315869 10.389510 24 6 0 2.251189 5.348603 9.010406 25 6 0 1.300491 5.902340 8.167275 26 6 0 0.062710 9.652303 2.751564 27 6 0 1.188248 9.325190 1.997437 28 6 0 1.313647 9.799287 0.701839 29 6 0 0.353459 10.599904 0.105919 30 6 0 -0.775094 10.932390 0.846876 31 6 0 -0.898892 10.457702 2.141354 32 1 0 4.042811 11.817556 5.972685 33 1 0 0.793155 12.525550 3.469285 34 1 0 0.904157 7.946051 5.320590 35 1 0 -2.219742 8.957275 4.136016 36 1 0 -2.757810 7.022103 8.945890 37 1 0 -1.011557 6.825379 10.485913 38 1 0 0.658237 5.825177 11.985887 39 1 0 3.169847 4.940046 8.605234 40 1 0 1.475262 5.923976 7.098113 41 1 0 1.961443 8.705063 2.430501 42 1 0 0.486024 10.953330 -0.909342 43 1 0 -1.558325 11.555698 0.432440 44 1 0 -0.946318 11.045126 4.900994 45 1 0 -0.210027 10.061583 6.177806 46 1 0 -0.494868 6.482323 3.614814 47 1 0 -2.270633 6.503226 3.600060 48 1 0 -1.365145 7.426842 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.727991 5.419684 0.000000 4 O 4.649053 4.244134 4.790035 0.000000 5 N 5.471998 3.865491 5.515307 2.843769 0.000000 6 N 5.994171 5.174977 6.091515 3.092330 1.352364 7 N 7.660717 5.273615 5.430606 4.464992 2.190564 8 N 2.553176 5.243591 7.421119 2.764203 4.375916 9 N 9.348826 12.642834 13.125515 8.979880 10.105626 10 C 7.269426 5.813381 5.996175 4.048512 2.083811 11 C 6.607079 3.969201 5.092698 3.780786 1.344150 12 C 4.096428 3.020827 5.802590 2.419223 1.447699 13 C 4.035571 2.883960 4.879498 1.404516 2.488619 14 C 2.848936 2.997881 5.891247 2.441350 3.846298 15 C 3.717697 3.808881 5.631676 2.954038 5.045705 16 C 1.733226 4.215248 7.178894 2.944223 4.280184 17 C 1.717993 6.318783 9.539174 4.985103 5.940109 18 C 2.539596 6.326824 8.790380 4.077716 5.343411 19 C 8.191565 11.531748 12.232537 7.950906 9.114522 20 C 3.986057 7.607124 9.481941 4.744410 6.036091 21 C 4.704284 8.679955 10.819755 6.054171 7.005194 22 C 6.078600 9.902154 11.610345 6.934976 7.903687 23 C 6.760587 10.171882 11.195518 6.736749 7.951618 24 C 6.292511 9.279592 9.908836 5.590963 7.112693 25 C 4.975489 7.966992 8.980898 4.462564 6.106369 26 C 5.265278 2.373850 3.622808 2.358888 2.976026 27 C 6.429400 3.622389 2.346930 2.646403 3.596789 28 C 7.599780 4.074760 1.344933 4.030659 4.595973 29 C 7.843668 3.614743 2.351606 4.944326 5.068711 30 C 6.923987 2.342242 3.608238 4.795955 4.646736 31 C 5.600113 1.354588 4.065380 3.685127 3.637627 32 H 8.070180 6.888186 6.621478 4.774686 3.125409 33 H 6.765016 3.342898 4.898941 4.261196 2.133152 34 H 4.126561 4.781640 5.735835 0.974299 3.239676 35 H 2.848932 2.275566 6.230868 3.357493 4.114644 36 H 2.453862 7.229568 10.618038 6.047644 6.865365 37 H 4.432327 8.684132 11.342872 6.555526 7.251610 38 H 6.777278 10.756490 12.649457 7.951788 8.741358 39 H 7.114971 9.724694 9.753414 5.780019 7.444748 40 H 4.914975 7.361369 7.988989 3.627391 5.630760 41 H 6.571625 4.511184 2.587052 2.247871 3.719052 42 H 8.877836 4.500864 2.596602 5.987762 6.030600 43 H 7.363391 2.555110 4.506558 5.765374 5.380141 44 H 4.130585 2.333279 6.146810 3.360592 2.075336 45 H 3.542156 3.868056 6.737272 2.709209 2.045974 46 H 4.208268 4.652167 5.516981 2.616228 5.170363 47 H 3.467219 4.384473 6.609475 3.938573 5.954756 48 H 4.613240 3.474534 4.914441 3.348397 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473978 6.432654 0.000000 9 N 9.129918 11.228861 7.624247 0.000000 10 C 1.320060 1.359439 5.760484 9.918995 0.000000 11 C 2.203382 1.321551 5.650339 11.284648 2.088278 12 C 2.438350 3.602057 3.345591 9.962233 3.475129 13 C 3.300423 4.376154 2.955561 9.967156 4.273114 14 C 4.630646 5.868252 2.474294 10.036521 5.726938 15 C 5.748399 6.878858 3.182259 10.375175 6.761322 16 C 4.757605 6.437142 1.302971 8.885010 6.016476 17 C 6.084720 8.072163 2.305147 7.760265 7.402788 18 C 5.281893 7.385520 1.379652 6.862024 6.589043 19 C 8.207763 10.362519 6.482004 1.159868 9.081900 20 C 5.646693 7.874093 2.463317 5.387436 6.877758 21 C 6.531786 8.782678 3.726331 4.831212 7.724927 22 C 7.239159 9.494623 4.871028 3.508716 8.326690 23 C 7.163074 9.378816 5.079507 2.595292 8.156351 24 C 6.363452 8.530976 4.247543 3.509226 7.354494 25 C 5.554216 7.739661 2.868489 4.831980 6.674810 26 C 3.992530 4.275652 4.420517 11.307952 4.589230 27 C 4.332397 4.331972 5.187296 11.481502 4.664554 28 C 5.394017 4.861295 6.538350 12.795947 5.475153 29 C 6.087865 5.318273 7.208758 13.881086 6.152438 30 C 5.851850 5.268588 6.681892 13.747060 6.095276 31 C 4.872665 4.765840 5.351242 12.525784 5.362348 32 H 2.099311 2.151382 6.394622 9.639662 1.080842 33 H 3.231543 2.148776 6.124229 12.220782 3.147860 34 H 3.267492 5.017158 1.925726 8.129041 4.390595 35 H 5.106449 6.100770 3.316512 10.930668 6.141595 36 H 6.956525 8.969984 3.347934 7.718691 8.263726 37 H 6.897248 9.102203 4.065817 5.634880 8.115497 38 H 8.057643 10.296842 5.827835 3.491394 9.115195 39 H 6.624423 8.679286 4.887650 3.492251 7.493492 40 H 5.166303 7.237149 2.525517 5.645479 6.257451 41 H 4.125361 4.412194 4.937492 10.680430 4.472159 42 H 7.023859 6.024972 8.283458 14.883549 6.960033 43 H 6.650937 5.945664 7.440729 14.656869 6.868652 44 H 3.262787 3.968657 4.036825 10.875013 4.124961 45 H 2.522771 4.196159 2.737602 9.113389 3.756319 46 H 5.645347 6.910583 3.002137 9.651460 6.643476 47 H 6.656419 7.875526 3.486554 10.576425 7.732455 48 H 6.074518 6.860996 4.184774 11.331413 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346215 1.553552 0.000000 14 C 4.760520 2.549242 1.563828 0.000000 15 C 5.839249 3.921322 2.560289 1.535518 0.000000 16 C 5.443123 2.968062 2.521201 1.506484 2.487517 17 C 7.220867 4.774917 4.810176 3.917143 4.683958 18 C 6.668597 4.355305 4.256154 3.668869 4.359649 19 C 10.330667 8.891783 8.888703 8.909284 9.277107 20 C 7.372839 5.318778 5.261096 4.931366 5.495089 21 C 8.341333 6.338630 6.491766 6.137506 6.787091 22 C 9.212252 7.410191 7.553788 7.333970 7.902540 23 C 9.215873 7.603572 7.587478 7.528034 7.942543 24 C 8.348953 6.779917 6.569547 6.589151 6.879260 25 C 7.384736 5.594765 5.322032 5.229791 5.568161 26 C 3.218327 2.512423 1.526216 2.538101 3.003479 27 C 3.606209 3.567818 2.533173 3.629258 3.682296 28 C 4.237682 4.702584 3.806453 4.778943 4.684896 29 C 4.539512 5.064441 4.351045 5.133801 5.126032 30 C 4.231970 4.383440 3.849074 4.427613 4.658699 31 C 3.575015 3.107886 2.562990 3.125093 3.624948 32 H 3.131938 4.461793 5.200851 6.636533 7.615851 33 H 1.080476 2.854820 3.539238 4.812907 5.838332 34 H 4.375832 2.655590 1.924541 2.487725 3.075454 35 H 4.872421 2.749969 2.166467 1.092105 2.154478 36 H 8.144775 5.732900 5.869192 4.953811 5.683875 37 H 8.579337 6.487949 6.781026 6.303462 7.067052 38 H 10.039829 8.262458 8.510143 8.263335 8.882929 39 H 8.602680 7.243179 6.914261 7.064391 7.216324 40 H 6.852466 5.129393 4.619200 4.608383 4.789507 41 H 3.913671 3.807974 2.725464 3.871168 3.833152 42 H 5.362993 6.109025 5.433900 6.185443 6.093874 43 H 4.886551 5.066512 4.698361 5.102194 5.371714 44 H 2.733436 1.090361 2.190364 2.807748 4.226704 45 H 3.308985 1.090311 2.180512 2.762010 4.198775 46 H 6.023847 4.220625 2.781885 2.169544 1.092037 47 H 6.795300 4.715333 3.510895 2.171498 1.092344 48 H 5.800456 4.242358 2.824889 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734865 6.613640 5.702161 0.000000 20 C 3.596576 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503545 3.719572 1.400258 22 C 5.972911 4.411623 3.775458 2.453545 2.420883 23 C 6.316429 5.202702 4.266744 1.435424 2.792145 24 C 5.538502 4.939361 3.764805 2.453768 2.421024 25 C 4.155895 3.756642 2.486859 3.720074 1.399873 26 C 3.866640 6.243124 5.748522 10.258709 6.749532 27 C 4.882179 7.240848 6.554880 10.498124 7.363961 28 C 6.137847 8.534722 7.908917 11.833945 8.745473 29 C 6.585741 8.991431 8.551314 12.879553 9.539209 30 C 5.874212 8.214203 7.955361 12.693981 9.079916 31 C 4.527825 6.848387 6.598259 11.451288 7.747350 32 H 6.812724 8.022387 7.120203 8.897827 7.200406 33 H 5.697669 7.608862 7.193531 11.235578 8.050080 34 H 2.452594 4.194871 3.175121 7.071900 3.772055 35 H 2.120057 4.267351 4.329136 9.790005 5.699096 36 H 3.489687 1.079781 2.208799 6.611422 2.940093 37 H 4.822886 2.753563 2.729235 4.584728 2.161153 38 H 6.859491 5.077100 4.648593 2.675413 3.403667 39 H 6.179941 5.875691 4.633380 2.675762 3.403989 40 H 3.778718 4.023043 2.686534 4.593560 2.150957 41 H 4.904078 7.143388 6.283376 9.740152 6.905388 42 H 7.650922 10.059236 9.629150 13.898190 10.611101 43 H 6.517833 8.773333 8.654936 13.585790 9.854571 44 H 3.356156 5.095530 4.951162 9.787925 6.059456 45 H 2.579627 3.931023 3.509187 8.029977 4.423496 46 H 2.771810 4.805724 4.202334 8.590465 5.102803 47 H 2.697408 4.501033 4.416707 9.468528 5.611703 48 H 3.440360 5.716465 5.412470 10.249637 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005836 9.042383 8.997995 7.904706 6.702555 27 C 8.678806 9.581038 9.337513 8.131718 7.056586 28 C 10.062003 10.964332 10.698007 9.472057 8.421348 29 C 10.818292 11.820309 11.680846 10.510349 9.378136 30 C 10.293820 11.396390 11.419523 10.343127 9.121276 31 C 8.937347 10.064362 10.147691 9.121940 7.867676 32 H 7.958792 8.392553 8.116793 7.367837 6.879413 33 H 9.047103 10.005597 10.068164 9.183597 8.136055 34 H 5.091486 5.978194 5.818182 4.709137 3.526676 35 H 6.793393 8.061474 8.385696 7.534681 6.162444 36 H 2.942653 4.262007 5.272425 5.281556 4.281345 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083982 2.147629 40 H 3.395718 3.872731 3.390733 2.142424 1.083569 41 H 8.238914 9.026216 8.650757 7.392221 6.418932 42 H 11.896288 12.887157 12.719682 11.529535 10.419253 43 H 11.021485 12.176229 12.282709 11.252641 9.998048 44 H 6.996761 8.149120 8.469484 7.717622 6.493457 45 H 5.341790 6.429207 6.724727 6.024400 4.851696 46 H 6.461545 7.448706 7.319079 6.159429 4.927940 47 H 6.817030 7.974628 8.117523 7.145059 5.828674 48 H 7.844090 8.946230 8.938046 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384314 32 H 5.559240 5.492087 6.269256 7.036544 7.090109 33 H 3.050282 3.544677 3.919461 3.900472 3.445953 34 H 3.196752 3.609166 4.993499 5.876989 5.634911 35 H 2.758507 4.040208 4.998739 5.055816 4.099576 36 H 7.296777 8.316044 9.604888 10.031238 9.209534 37 H 8.304559 9.118247 10.487078 11.128997 10.480195 38 H 10.013704 10.597176 11.981354 12.807207 12.337569 39 H 8.131735 8.174302 9.461573 10.592658 10.567065 40 H 5.898153 6.137388 7.480406 8.486078 8.320233 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993143 4.928737 4.988024 4.059297 45 H 3.461362 4.469108 5.690043 6.121692 5.431060 46 H 3.332396 3.678407 4.770576 5.475990 5.248151 47 H 4.010128 4.742968 5.666636 5.989795 5.425325 48 H 2.668726 3.205891 3.956598 4.270765 3.875382 31 32 33 34 35 31 C 0.000000 32 H 6.399120 0.000000 33 H 2.983692 4.162755 0.000000 34 H 4.434741 5.026423 4.940795 0.000000 35 H 2.823934 7.125597 4.717485 3.490636 0.000000 36 H 7.846059 8.836558 8.537592 5.235120 5.212417 37 H 9.101546 8.416513 9.218568 5.621959 6.806312 38 H 10.990895 9.139067 10.837237 6.998911 8.928229 39 H 9.422363 7.415695 9.463958 4.995829 8.072157 40 H 7.124657 6.526346 7.564023 2.752187 5.623876 41 H 3.367026 5.154297 4.127964 3.169632 4.522688 42 H 3.386795 7.794865 4.662465 6.930413 6.063089 43 H 2.135611 7.882615 3.961376 6.556477 4.572281 44 H 2.821866 5.161064 2.695776 3.633811 2.562405 45 H 4.113926 4.605665 3.796523 2.540020 3.070400 46 H 4.258868 7.390183 6.180677 2.647535 3.061410 47 H 4.432537 8.586678 6.758127 3.888607 2.512409 48 H 3.076586 7.833213 5.640896 3.742599 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747532 4.298137 4.956574 2.472074 0.000000 41 H 8.219124 8.789858 10.064665 7.332320 5.455036 42 H 11.095161 12.212066 13.878564 11.571070 9.507488 43 H 9.719624 11.124172 13.085647 11.528965 9.238514 44 H 5.985600 7.000132 8.945287 8.242342 6.075982 45 H 4.836520 5.447500 7.241189 6.598947 4.561465 46 H 5.816584 6.899033 8.475633 6.380678 4.040611 47 H 5.393003 7.007427 8.908430 7.556066 5.157871 48 H 6.714285 8.125814 9.936719 8.085674 5.700161 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475969 5.984983 4.539076 0.000000 45 H 4.538471 7.176863 6.087653 1.771928 0.000000 46 H 3.518044 6.435840 6.082564 4.762061 4.411481 47 H 4.911866 6.909218 6.005721 4.906638 4.853121 48 H 3.563941 5.171974 4.573536 4.424019 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723253035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298688690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000079 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3664 3514. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 0.000002412 0.000001774 2 9 0.000000369 0.000001948 0.000001067 3 9 -0.000001415 -0.000000609 -0.000000820 4 8 -0.000000261 -0.000000120 -0.000000478 5 7 0.000001357 -0.000000953 -0.000000471 6 7 0.000001922 -0.000000113 -0.000000241 7 7 0.000002323 -0.000001233 0.000000142 8 7 -0.000000258 0.000000547 0.000000533 9 7 -0.000000044 -0.000003071 -0.000001934 10 6 0.000002831 -0.000002359 -0.000000827 11 6 0.000001500 -0.000000546 0.000000375 12 6 0.000000770 -0.000000076 0.000000243 13 6 -0.000000276 0.000000938 0.000000243 14 6 -0.000000739 0.000000648 0.000000528 15 6 -0.000001609 0.000001528 0.000000701 16 6 -0.000000468 0.000000579 0.000000286 17 6 -0.000000180 0.000000756 0.000000757 18 6 0.000000185 0.000000798 0.000000179 19 6 0.000000112 -0.000002846 -0.000001432 20 6 -0.000000211 -0.000000254 0.000000073 21 6 0.000000390 -0.000000250 -0.000000757 22 6 0.000000400 -0.000000972 -0.000000414 23 6 -0.000000178 -0.000001522 -0.000001128 24 6 -0.000000560 -0.000001649 -0.000001554 25 6 -0.000000808 -0.000000800 -0.000000648 26 6 -0.000000237 0.000000555 0.000000304 27 6 -0.000000681 -0.000000097 -0.000000488 28 6 -0.000001328 -0.000000026 0.000000081 29 6 -0.000000925 0.000000941 0.000000298 30 6 -0.000000175 0.000001359 0.000000540 31 6 -0.000000479 0.000001175 0.000000700 32 1 0.000002370 -0.000002344 -0.000001003 33 1 0.000001703 -0.000000058 0.000000263 34 1 -0.000000525 -0.000000558 -0.000000030 35 1 -0.000000138 0.000001650 0.000001093 36 1 0.000000502 0.000001385 0.000001090 37 1 0.000000988 0.000000088 0.000000327 38 1 0.000000914 -0.000001147 -0.000000509 39 1 -0.000001033 -0.000002247 -0.000001582 40 1 -0.000001040 -0.000000945 -0.000000871 41 1 -0.000001091 -0.000000642 -0.000000607 42 1 -0.000001001 0.000000798 0.000000312 43 1 -0.000000078 0.000001878 0.000001212 44 1 0.000001268 0.000000791 0.000000904 45 1 0.000001424 0.000000457 0.000000493 46 1 -0.000002123 0.000000802 -0.000000016 47 1 -0.000002104 0.000001838 0.000000750 48 1 -0.000001926 0.000001566 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000672 RMS 0.000000174 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -8.48D-10 DEPred=-8.20D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00231 0.00352 0.00419 0.00595 0.00792 Eigenvalues --- 0.00889 0.00972 0.01406 0.01508 0.01741 Eigenvalues --- 0.01881 0.01903 0.01991 0.02039 0.02102 Eigenvalues --- 0.02139 0.02146 0.02160 0.02176 0.02209 Eigenvalues --- 0.02218 0.02238 0.02253 0.02262 0.02310 Eigenvalues --- 0.02334 0.02392 0.02532 0.02559 0.02752 Eigenvalues --- 0.02899 0.03319 0.03797 0.04277 0.04717 Eigenvalues --- 0.05108 0.05415 0.05501 0.05602 0.05881 Eigenvalues --- 0.06072 0.06384 0.06626 0.07243 0.07562 Eigenvalues --- 0.07935 0.08493 0.08929 0.09210 0.12497 Eigenvalues --- 0.14212 0.14379 0.14695 0.15049 0.15229 Eigenvalues --- 0.15798 0.15835 0.15894 0.15955 0.16000 Eigenvalues --- 0.16016 0.16062 0.16149 0.16447 0.18392 Eigenvalues --- 0.18779 0.19669 0.19684 0.21262 0.21766 Eigenvalues --- 0.21998 0.22268 0.22545 0.23174 0.23491 Eigenvalues --- 0.24097 0.24571 0.24705 0.24723 0.24930 Eigenvalues --- 0.25348 0.25667 0.26317 0.27107 0.28199 Eigenvalues --- 0.28807 0.29313 0.30550 0.31126 0.32453 Eigenvalues --- 0.32771 0.33543 0.34157 0.34509 0.34593 Eigenvalues --- 0.34719 0.34910 0.35091 0.35380 0.35491 Eigenvalues --- 0.35513 0.35521 0.35576 0.35598 0.35683 Eigenvalues --- 0.35922 0.35984 0.36181 0.36964 0.37760 Eigenvalues --- 0.38571 0.39710 0.40927 0.41820 0.42602 Eigenvalues --- 0.43387 0.43860 0.44301 0.45676 0.45937 Eigenvalues --- 0.46078 0.46689 0.47353 0.47661 0.48263 Eigenvalues --- 0.48789 0.48987 0.49736 0.51046 0.51566 Eigenvalues --- 0.53323 0.53600 0.53657 0.55887 0.60239 Eigenvalues --- 0.64193 0.67250 1.28527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.64994690D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33167 0.01885 0.35394 0.00641 0.28914 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02724 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 -0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.261890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927851 6.677459 2 9 0 -2.006628 10.812457 2.835602 3 9 0 2.412501 9.468872 0.000279 4 8 0 1.072991 8.393395 4.471687 5 7 0 1.117139 11.170055 5.084227 6 7 0 2.152189 10.906940 5.913885 7 7 0 2.698835 12.551842 4.461752 8 7 0 -0.511451 7.358170 6.486302 9 7 0 3.789861 4.281569 11.978328 10 6 0 3.071494 11.760096 5.502107 11 6 0 1.463191 12.146035 4.227227 12 6 0 -0.104857 10.396227 5.145463 13 6 0 -0.064428 9.169052 4.193659 14 6 0 -1.365220 8.319595 4.372332 15 6 0 -1.373924 7.104416 3.433674 16 6 0 -1.499467 7.859424 5.800518 17 6 0 -2.209285 7.235690 8.040671 18 6 0 -0.890995 7.007043 7.765400 19 6 0 2.997840 4.743930 11.268245 20 6 0 0.109623 6.428801 8.681402 21 6 0 -0.108412 6.398258 10.064243 22 6 0 0.832819 5.843352 10.916332 23 6 0 2.017464 5.315881 10.389507 24 6 0 2.251192 5.348615 9.010403 25 6 0 1.300491 5.902350 8.167273 26 6 0 0.062705 9.652300 2.751562 27 6 0 1.188246 9.325191 1.997437 28 6 0 1.313648 9.799293 0.701842 29 6 0 0.353463 10.599912 0.105921 30 6 0 -0.775093 10.932393 0.846876 31 6 0 -0.898896 10.457700 2.141350 32 1 0 4.042813 11.817541 5.972702 33 1 0 0.793170 12.525542 3.469286 34 1 0 0.904151 7.946045 5.320587 35 1 0 -2.219748 8.957269 4.136015 36 1 0 -2.757811 7.022099 8.945892 37 1 0 -1.011557 6.825380 10.485914 38 1 0 0.658242 5.825184 11.985886 39 1 0 3.169851 4.940061 8.605230 40 1 0 1.475260 5.923986 7.098111 41 1 0 1.961440 8.705063 2.430501 42 1 0 0.486032 10.953344 -0.909337 43 1 0 -1.558323 11.555704 0.432439 44 1 0 -0.946316 11.045125 4.900992 45 1 0 -0.210028 10.061580 6.177804 46 1 0 -0.494873 6.482320 3.614809 47 1 0 -2.270638 6.503221 3.600058 48 1 0 -1.365153 7.426840 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904444 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649053 4.244136 4.790034 0.000000 5 N 5.471998 3.865503 5.515298 2.843765 0.000000 6 N 5.994167 5.174989 6.091513 3.092331 1.352365 7 N 7.660718 5.273634 5.430601 4.464992 2.190564 8 N 2.553176 5.243593 7.421122 2.764203 4.375910 9 N 9.348825 12.642833 13.125505 8.979875 10.105608 10 C 7.269424 5.813398 5.996172 4.048513 2.083812 11 C 6.607082 3.969219 5.092689 3.780784 1.344149 12 C 4.096429 3.020835 5.802585 2.419222 1.447700 13 C 4.035572 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997883 5.891252 2.441350 3.846300 15 C 3.717700 3.808881 5.631684 2.954036 5.045705 16 C 1.733227 4.215251 7.178898 2.944224 4.280185 17 C 1.717993 6.318788 9.539178 4.985104 5.940109 18 C 2.539595 6.326826 8.790381 4.077715 5.343404 19 C 8.191564 11.531747 12.232528 7.950901 9.114505 20 C 3.986055 7.607124 9.481939 4.744408 6.036079 21 C 4.704283 8.679956 10.819753 6.054170 7.005183 22 C 6.078599 9.902154 11.610340 6.934972 7.903673 23 C 6.760585 10.171881 11.195510 6.736744 7.951600 24 C 6.292508 9.279589 9.908827 5.590955 7.112672 25 C 4.975487 7.966989 8.980893 4.462557 6.106350 26 C 5.265280 2.373851 3.622808 2.358888 2.976027 27 C 6.429403 3.622389 2.346930 2.646402 3.596784 28 C 7.599785 4.074760 1.344933 4.030658 4.595966 29 C 7.843674 3.614742 2.351606 4.944326 5.068707 30 C 6.923993 2.342241 3.608237 4.795956 4.646738 31 C 5.600117 1.354588 4.065380 3.685128 3.637632 32 H 8.070176 6.888202 6.621480 4.774690 3.125411 33 H 6.765023 3.342916 4.898925 4.261191 2.133151 34 H 4.126560 4.781642 5.735834 0.974299 3.239672 35 H 2.848933 2.275569 6.230873 3.357494 4.114650 36 H 2.453863 7.229574 10.618042 6.047645 6.865365 37 H 4.432327 8.684137 11.342873 6.555527 7.251605 38 H 6.777278 10.756492 12.649452 7.951786 8.741346 39 H 7.114969 9.724689 9.753404 5.780010 7.444725 40 H 4.914972 7.361364 7.988983 3.627382 5.630739 41 H 6.571627 4.511184 2.587052 2.247870 3.719045 42 H 8.877844 4.500863 2.596602 5.987761 6.030595 43 H 7.363398 2.555110 4.506558 5.765374 5.380144 44 H 4.130589 2.333289 6.146805 3.360591 2.075338 45 H 3.542157 3.868062 6.737267 2.709209 2.045972 46 H 4.208273 4.652167 5.516987 2.616227 5.170361 47 H 3.467224 4.384474 6.609485 3.938572 5.954757 48 H 4.613241 3.474530 4.914452 3.348396 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473970 6.432649 0.000000 9 N 9.129895 11.228832 7.624244 0.000000 10 C 1.320060 1.359439 5.760477 9.918965 0.000000 11 C 2.203382 1.321551 5.650335 11.284626 2.088278 12 C 2.438351 3.602059 3.345588 9.962224 3.475131 13 C 3.300427 4.376158 2.955561 9.967151 4.273119 14 C 4.630649 5.868259 2.474294 10.036518 5.726943 15 C 5.748400 6.878864 3.182262 10.375175 6.761325 16 C 4.757605 6.437144 1.302970 8.885008 6.016476 17 C 6.084715 8.072161 2.305148 7.760265 7.402782 18 C 5.281882 7.385511 1.379651 6.862024 6.589031 19 C 8.207740 10.362492 6.482002 1.159868 9.081870 20 C 5.646676 7.874077 2.463316 5.387437 6.877740 21 C 6.531769 8.782662 3.726330 4.831213 7.724908 22 C 7.239139 9.494601 4.871026 3.508717 8.326666 23 C 7.163051 9.378789 5.079505 2.595292 8.156321 24 C 6.363427 8.530949 4.247539 3.509226 7.354463 25 C 5.554194 7.739638 2.868485 4.831980 6.674785 26 C 3.992537 4.275661 4.420518 11.307947 4.589238 27 C 4.332399 4.331975 5.187297 11.481495 4.664558 28 C 5.394018 4.861296 6.538352 12.795939 5.475154 29 C 6.087867 5.318277 7.208761 13.881079 6.152442 30 C 5.851856 5.268598 6.681894 13.747055 6.095285 31 C 4.872674 4.765854 5.351243 12.525780 5.362361 32 H 2.099312 2.151382 6.394614 9.639626 1.080843 33 H 3.231543 2.148776 6.124227 12.220763 3.147861 34 H 3.267491 5.017156 1.925725 8.129036 4.390593 35 H 5.106454 6.100780 3.316512 10.930666 6.141603 36 H 6.956519 8.969981 3.347934 7.718691 8.263720 37 H 6.897237 9.102193 4.065817 5.634881 8.115483 38 H 8.057625 10.296822 5.827834 3.491395 9.115172 39 H 6.624396 8.679256 4.887646 3.492251 7.493460 40 H 5.166281 7.237127 2.525512 5.645479 6.257426 41 H 4.125362 4.412193 4.937492 10.680422 4.472159 42 H 7.023859 6.024973 8.283461 14.883541 6.960034 43 H 6.650943 5.945675 7.440732 14.656864 6.868661 44 H 3.262787 3.968659 4.036824 10.875005 4.124963 45 H 2.522768 4.196156 2.737600 9.113381 3.756316 46 H 5.645348 6.910585 3.002142 9.651461 6.643477 47 H 6.656421 7.875532 3.486557 10.576426 7.732458 48 H 6.074521 6.861003 4.184775 11.331412 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839253 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968064 2.521202 1.506484 2.487518 17 C 7.220868 4.774918 4.810177 3.917143 4.683960 18 C 6.668591 4.355302 4.256153 3.668869 4.359651 19 C 10.330646 8.891774 8.888698 8.909281 9.277107 20 C 7.372828 5.318772 5.261094 4.931364 5.495091 21 C 8.341322 6.338625 6.491764 6.137505 6.787093 22 C 9.212237 7.410184 7.553785 7.333968 7.902542 23 C 9.215852 7.603562 7.587473 7.528031 7.942543 24 C 8.348930 6.779904 6.569540 6.589147 6.879259 25 C 7.384717 5.594753 5.322026 5.229787 5.568161 26 C 3.218332 2.512422 1.526216 2.538104 3.003481 27 C 3.606206 3.567815 2.533173 3.629261 3.682300 28 C 4.237677 4.702580 3.806453 4.778947 4.684903 29 C 4.539511 5.064437 4.351045 5.133807 5.126041 30 C 4.231976 4.383440 3.849075 4.427619 4.658705 31 C 3.575026 3.107888 2.562990 3.125097 3.624951 32 H 3.131939 4.461795 5.200856 6.636537 7.615855 33 H 1.080476 2.854822 3.539239 4.812913 5.838337 34 H 4.375829 2.655589 1.924541 2.487724 3.075452 35 H 4.872432 2.749973 2.166467 1.092105 2.154476 36 H 8.144776 5.732902 5.869194 4.953813 5.683878 37 H 8.579331 6.487948 6.781027 6.303463 7.067054 38 H 10.039815 8.262453 8.510141 8.263334 8.882931 39 H 8.602655 7.243165 6.914253 7.064386 7.216323 40 H 6.852446 5.129380 4.619192 4.608377 4.789505 41 H 3.913664 3.807970 2.725464 3.871170 3.833155 42 H 5.362988 6.109021 5.433900 6.185450 6.093885 43 H 4.886559 5.066512 4.698362 5.102200 5.371720 44 H 2.733439 1.090361 2.190364 2.807753 4.226707 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023848 4.220626 2.781885 2.169544 1.092036 47 H 6.795305 4.715335 3.510895 2.171498 1.092344 48 H 5.800461 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420883 23 C 6.316426 5.202701 4.266743 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866642 6.243126 5.748523 10.258704 6.749530 27 C 4.882182 7.240850 6.554881 10.498117 7.363959 28 C 6.137850 8.534726 7.908918 11.833937 8.745472 29 C 6.585746 8.991437 8.551316 12.879547 9.539209 30 C 5.874217 8.214209 7.955363 12.693977 9.079916 31 C 4.527828 6.848391 6.598260 11.451285 7.747349 32 H 6.812723 8.022379 7.120191 8.897792 7.200385 33 H 5.697674 7.608866 7.193528 11.235560 8.050071 34 H 2.452594 4.194871 3.175120 7.071896 3.772053 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822887 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675414 3.403667 39 H 6.179937 5.875690 4.633378 2.675762 3.403989 40 H 3.778713 4.023041 2.686531 4.593560 2.150956 41 H 4.904079 7.143389 6.283376 9.740144 6.905386 42 H 7.650928 10.059242 9.629152 13.898184 10.611101 43 H 6.517838 8.773339 8.654939 13.585785 9.854571 44 H 3.356160 5.095534 4.951161 9.787917 6.059451 45 H 2.579630 3.931025 3.509184 8.029969 4.423489 46 H 2.771813 4.805729 4.202339 8.590467 5.102808 47 H 2.697408 4.501036 4.416710 9.468529 5.611706 48 H 3.440360 5.716466 5.412471 10.249637 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005835 9.042380 8.997990 7.904699 6.702550 27 C 8.678804 9.581034 9.337506 8.131710 7.056580 28 C 10.062001 10.964327 10.698000 9.472049 8.421342 29 C 10.818291 11.820306 11.680841 10.510342 9.378132 30 C 10.293820 11.396389 11.419519 10.343121 9.121272 31 C 8.937347 10.064360 10.147687 9.121934 7.867672 32 H 7.958769 8.392524 8.116760 7.367803 6.879386 33 H 9.047095 10.005585 10.068147 9.183577 8.136039 34 H 5.091484 5.978191 5.818177 4.709130 3.526670 35 H 6.793392 8.061473 8.385693 7.534676 6.162439 36 H 2.942653 4.262007 5.272425 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026211 8.650750 7.392212 6.418926 42 H 11.896287 12.887154 12.719676 11.529528 10.419249 43 H 11.021486 12.176228 12.282705 11.252636 9.998044 44 H 6.996757 8.149114 8.469476 7.717611 6.493447 45 H 5.341785 6.429200 6.724717 6.024388 4.851685 46 H 6.461549 7.448710 7.319082 6.159431 4.927944 47 H 6.817032 7.974631 8.117525 7.145060 5.828676 48 H 7.844091 8.946231 8.938046 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559250 5.492094 6.269261 7.036551 7.090120 33 H 3.050283 3.544669 3.919449 3.900464 3.445956 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758509 4.040211 4.998744 5.055823 4.099583 36 H 7.296780 8.316047 9.604892 10.031244 9.209541 37 H 8.304560 9.118247 10.487078 11.128999 10.480197 38 H 10.013702 10.597173 11.981350 12.807204 12.337568 39 H 8.131727 8.174293 9.461563 10.592649 10.567057 40 H 5.898146 6.137381 7.480400 8.486073 8.320227 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993139 4.928732 4.988021 4.059297 45 H 3.461362 4.469106 5.690039 6.121690 5.431060 46 H 3.332396 3.678410 4.770581 5.475996 5.248155 47 H 4.010130 4.742973 5.666645 5.989806 5.425333 48 H 2.668727 3.205896 3.956608 4.270776 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399133 0.000000 33 H 2.983701 4.162756 0.000000 34 H 4.434741 5.026423 4.940792 0.000000 35 H 2.823938 7.125605 4.717497 3.490635 0.000000 36 H 7.846063 8.836549 8.537597 5.235120 5.212419 37 H 9.101548 8.416496 9.218566 5.621960 6.806313 38 H 10.990894 9.139039 10.837226 6.998909 8.928228 39 H 9.422356 7.415659 9.463935 4.995820 8.072151 40 H 7.124651 6.526321 7.564005 2.752178 5.623869 41 H 3.367027 5.154301 4.127953 3.169631 4.522690 42 H 3.386795 7.794870 4.662455 6.930413 6.063096 43 H 2.135611 7.882626 3.961382 6.556478 4.572288 44 H 2.821868 5.161065 2.695780 3.633811 2.562413 45 H 4.113929 4.605662 3.796523 2.540020 3.070404 46 H 4.258869 7.390185 6.180677 2.647534 3.061409 47 H 4.432540 8.586681 6.758134 3.888605 2.512408 48 H 3.076587 7.833220 5.640900 3.742597 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789857 10.064661 7.332310 5.455029 42 H 11.095168 12.212068 13.878561 11.571061 9.507484 43 H 9.719631 11.124175 13.085646 11.528958 9.238509 44 H 5.985604 7.000132 8.945283 8.242330 6.075971 45 H 4.836523 5.447499 7.241184 6.598934 4.561452 46 H 5.816588 6.899039 8.475637 6.380679 4.040613 47 H 5.393006 7.007430 8.908433 7.556066 5.157871 48 H 6.714286 8.125816 9.936721 8.085673 5.700160 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984979 4.539076 0.000000 45 H 4.538468 7.176860 6.087654 1.771928 0.000000 46 H 3.518046 6.435848 6.082568 4.762064 4.411483 47 H 4.911869 6.909231 6.005730 4.906643 4.853123 48 H 3.563946 5.171986 4.573542 4.424020 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723756331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299192071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2407 74. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 0.000002000 0.000001337 2 9 0.000000352 0.000001887 0.000001318 3 9 -0.000001626 -0.000000591 -0.000000703 4 8 -0.000000453 -0.000000295 -0.000000288 5 7 0.000001415 -0.000000626 0.000000202 6 7 0.000001687 -0.000001022 -0.000000514 7 7 0.000002286 -0.000001394 -0.000000227 8 7 -0.000000217 0.000000479 0.000000144 9 7 -0.000000149 -0.000003083 -0.000001927 10 6 0.000002223 -0.000001757 -0.000000730 11 6 0.000001699 -0.000000572 0.000000004 12 6 0.000001171 0.000000362 0.000000459 13 6 -0.000000106 0.000000343 0.000000317 14 6 -0.000000570 0.000001206 0.000000609 15 6 -0.000001789 0.000001317 0.000000433 16 6 -0.000000327 0.000001175 0.000000613 17 6 0.000000233 0.000001201 0.000000804 18 6 -0.000000117 0.000000471 0.000000372 19 6 0.000000109 -0.000002592 -0.000001560 20 6 -0.000000044 -0.000000293 -0.000000211 21 6 0.000000521 -0.000000333 -0.000000137 22 6 0.000000299 -0.000001005 -0.000000538 23 6 -0.000000100 -0.000001748 -0.000001128 24 6 -0.000000590 -0.000001743 -0.000001334 25 6 -0.000000641 -0.000000970 -0.000000743 26 6 -0.000000288 0.000000563 0.000000239 27 6 -0.000000846 -0.000000058 -0.000000251 28 6 -0.000001118 0.000000084 -0.000000273 29 6 -0.000000824 0.000000668 0.000000300 30 6 -0.000000313 0.000001340 0.000000737 31 6 -0.000000113 0.000001328 0.000000613 32 1 0.000002298 -0.000002440 -0.000001036 33 1 0.000001705 0.000000017 0.000000346 34 1 -0.000000430 -0.000000389 -0.000000229 35 1 -0.000000225 0.000001817 0.000001111 36 1 0.000000447 0.000001472 0.000001007 37 1 0.000000967 0.000000175 0.000000305 38 1 0.000000912 -0.000001115 -0.000000498 39 1 -0.000001004 -0.000002254 -0.000001624 40 1 -0.000000983 -0.000000950 -0.000000825 41 1 -0.000001102 -0.000000601 -0.000000613 42 1 -0.000001022 0.000000749 0.000000275 43 1 -0.000000096 0.000001881 0.000001191 44 1 0.000001340 0.000000852 0.000000859 45 1 0.000001224 0.000000246 0.000000428 46 1 -0.000002015 0.000000775 0.000000069 47 1 -0.000002011 0.000001930 0.000000751 48 1 -0.000001920 0.000001493 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000205 RMS 0.000000058 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 1.08D-10 DEPred=-2.26D-11 R=-4.76D+00 Trust test=-4.76D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00164 0.00330 0.00378 0.00401 0.00659 Eigenvalues --- 0.00770 0.00847 0.01434 0.01516 0.01678 Eigenvalues --- 0.01800 0.01898 0.02018 0.02063 0.02107 Eigenvalues --- 0.02124 0.02140 0.02153 0.02161 0.02195 Eigenvalues --- 0.02223 0.02226 0.02247 0.02268 0.02296 Eigenvalues --- 0.02348 0.02457 0.02506 0.02655 0.02731 Eigenvalues --- 0.03118 0.03294 0.03692 0.04319 0.04529 Eigenvalues --- 0.04730 0.05136 0.05487 0.05530 0.05631 Eigenvalues --- 0.05705 0.05943 0.06648 0.06914 0.07903 Eigenvalues --- 0.08223 0.08619 0.09018 0.10270 0.12454 Eigenvalues --- 0.13085 0.13837 0.14525 0.15090 0.15185 Eigenvalues --- 0.15675 0.15816 0.15826 0.15961 0.15993 Eigenvalues --- 0.16029 0.16039 0.16259 0.16967 0.17928 Eigenvalues --- 0.18426 0.19310 0.20334 0.21591 0.21913 Eigenvalues --- 0.22033 0.22525 0.22759 0.23132 0.23364 Eigenvalues --- 0.23871 0.24443 0.24489 0.24623 0.24955 Eigenvalues --- 0.25138 0.25494 0.25751 0.27792 0.28206 Eigenvalues --- 0.28470 0.29865 0.30146 0.30421 0.32105 Eigenvalues --- 0.32678 0.33547 0.33995 0.34364 0.34503 Eigenvalues --- 0.34629 0.34834 0.35027 0.35397 0.35444 Eigenvalues --- 0.35498 0.35544 0.35594 0.35624 0.35686 Eigenvalues --- 0.35737 0.35944 0.36175 0.36510 0.36839 Eigenvalues --- 0.38096 0.38577 0.41292 0.41789 0.42465 Eigenvalues --- 0.43084 0.44317 0.44475 0.45183 0.45973 Eigenvalues --- 0.46160 0.46770 0.47299 0.47765 0.48187 Eigenvalues --- 0.49051 0.49465 0.49792 0.51229 0.51596 Eigenvalues --- 0.53071 0.54443 0.55556 0.57198 0.59764 Eigenvalues --- 0.64403 0.71465 1.28056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-1.69431488D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.73842 0.10680 0.00528 0.14750 0.00201 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.531938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927857 6.677463 2 9 0 -2.006627 10.812456 2.835601 3 9 0 2.412502 9.468868 0.000280 4 8 0 1.072994 8.393399 4.471690 5 7 0 1.117137 11.170064 5.084224 6 7 0 2.152191 10.906951 5.913877 7 7 0 2.698828 12.551852 4.461741 8 7 0 -0.511449 7.358172 6.486305 9 7 0 3.789855 4.281553 11.978327 10 6 0 3.071493 11.760108 5.502094 11 6 0 1.463184 12.146042 4.227220 12 6 0 -0.104856 10.396231 5.145463 13 6 0 -0.064425 9.169055 4.193661 14 6 0 -1.365217 8.319597 4.372334 15 6 0 -1.373920 7.104417 3.433678 16 6 0 -1.499464 7.859428 5.800521 17 6 0 -2.209283 7.235692 8.040674 18 6 0 -0.890994 7.007044 7.765403 19 6 0 2.997834 4.743916 11.268244 20 6 0 0.109623 6.428800 8.681404 21 6 0 -0.108414 6.398252 10.064245 22 6 0 0.832815 5.843342 10.916333 23 6 0 2.017460 5.315870 10.389508 24 6 0 2.251190 5.348610 9.010404 25 6 0 1.300491 5.902349 8.167275 26 6 0 0.062708 9.652302 2.751563 27 6 0 1.188248 9.325191 1.997439 28 6 0 1.313650 9.799290 0.701842 29 6 0 0.353463 10.599907 0.105920 30 6 0 -0.775093 10.932389 0.846874 31 6 0 -0.898895 10.457699 2.141350 32 1 0 4.042813 11.817554 5.972686 33 1 0 0.793160 12.525548 3.469282 34 1 0 0.904154 7.946050 5.320591 35 1 0 -2.219745 8.957271 4.136017 36 1 0 -2.757811 7.022101 8.945893 37 1 0 -1.011559 6.825374 10.485916 38 1 0 0.658236 5.825171 11.985886 39 1 0 3.169849 4.940055 8.605231 40 1 0 1.475261 5.923988 7.098113 41 1 0 1.961443 8.705065 2.430505 42 1 0 0.486031 10.953336 -0.909339 43 1 0 -1.558324 11.555696 0.432436 44 1 0 -0.946318 11.045126 4.900993 45 1 0 -0.210026 10.061586 6.177805 46 1 0 -0.494868 6.482323 3.614814 47 1 0 -2.270633 6.503221 3.600064 48 1 0 -1.365150 7.426840 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904443 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.471998 3.865500 5.515299 2.843767 0.000000 6 N 5.994170 5.174986 6.091509 3.092331 1.352365 7 N 7.660717 5.273627 5.430599 4.464993 2.190565 8 N 2.553176 5.243594 7.421121 2.764204 4.375915 9 N 9.348825 12.642837 13.125507 8.979877 10.105625 10 C 7.269426 5.813392 5.996166 4.048513 2.083813 11 C 6.607080 3.969212 5.092690 3.780786 1.344149 12 C 4.096428 3.020834 5.802586 2.419223 1.447699 13 C 4.035571 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997883 5.891251 2.441350 3.846300 15 C 3.717701 3.808880 5.631682 2.954037 5.045706 16 C 1.733227 4.215251 7.178897 2.944224 4.280186 17 C 1.717993 6.318789 9.539177 4.985105 5.940113 18 C 2.539595 6.326828 8.790381 4.077717 5.343411 19 C 8.191564 11.531752 12.232531 7.950905 9.114522 20 C 3.986055 7.607127 9.481940 4.744410 6.036089 21 C 4.704283 8.679960 10.819755 6.054173 7.005196 22 C 6.078598 9.902159 11.610342 6.934976 7.903689 23 C 6.760585 10.171885 11.195512 6.736747 7.951616 24 C 6.292508 9.279591 9.908828 5.590957 7.112685 25 C 4.975487 7.966990 8.980892 4.462559 6.106361 26 C 5.265279 2.373851 3.622808 2.358888 2.976025 27 C 6.429402 3.622389 2.346930 2.646402 3.596784 28 C 7.599784 4.074760 1.344933 4.030657 4.595966 29 C 7.843673 3.614742 2.351606 4.944325 5.068706 30 C 6.923992 2.342241 3.608237 4.795956 4.646736 31 C 5.600116 1.354588 4.065380 3.685128 3.637630 32 H 8.070179 6.888197 6.621471 4.774688 3.125411 33 H 6.765018 3.342909 4.898932 4.261195 2.133151 34 H 4.126561 4.781643 5.735834 0.974299 3.239675 35 H 2.848933 2.275569 6.230872 3.357493 4.114648 36 H 2.453863 7.229574 10.618041 6.047646 6.865370 37 H 4.432327 8.684141 11.342875 6.555530 7.251617 38 H 6.777277 10.756497 12.649456 7.951790 8.741362 39 H 7.114969 9.724692 9.753404 5.780012 7.444738 40 H 4.914972 7.361364 7.988981 3.627383 5.630747 41 H 6.571626 4.511184 2.587053 2.247869 3.719045 42 H 8.877842 4.500864 2.596602 5.987761 6.030594 43 H 7.363396 2.555109 4.506559 5.765374 5.380142 44 H 4.130585 2.333288 6.146808 3.360592 2.075338 45 H 3.542157 3.868063 6.737268 2.709210 2.045972 46 H 4.208274 4.652166 5.516984 2.616227 5.170362 47 H 3.467225 4.384474 6.609483 3.938572 5.954757 48 H 4.613242 3.474529 4.914450 3.348397 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473978 6.432655 0.000000 9 N 9.129917 11.228858 7.624244 0.000000 10 C 1.320060 1.359439 5.760484 9.918992 0.000000 11 C 2.203381 1.321551 5.650339 11.284646 2.088278 12 C 2.438351 3.602058 3.345591 9.962233 3.475131 13 C 3.300426 4.376157 2.955561 9.967155 4.273117 14 C 4.630649 5.868257 2.474294 10.036518 5.726942 15 C 5.748401 6.878862 3.182260 10.375170 6.761324 16 C 4.757608 6.437145 1.302970 8.885008 6.016478 17 C 6.084723 8.072167 2.305148 7.760265 7.402791 18 C 5.281893 7.385520 1.379651 6.862024 6.589042 19 C 8.207762 10.362518 6.482002 1.159868 9.081898 20 C 5.646692 7.874091 2.463316 5.387436 6.877756 21 C 6.531788 8.782680 3.726331 4.831213 7.724929 22 C 7.239160 9.494623 4.871027 3.508718 8.326690 23 C 7.163072 9.378812 5.079505 2.595292 8.156347 24 C 6.363445 8.530968 4.247539 3.509226 7.354485 25 C 5.554209 7.739653 2.868485 4.831980 6.674801 26 C 3.992533 4.275656 4.420518 11.307950 4.589232 27 C 4.332395 4.331972 5.187297 11.481497 4.664551 28 C 5.394013 4.861291 6.538352 12.795941 5.475147 29 C 6.087862 5.318271 7.208760 13.881081 6.152434 30 C 5.851852 5.268591 6.681894 13.747058 6.095278 31 C 4.872670 4.765847 5.351244 12.525784 5.362354 32 H 2.099311 2.151382 6.394622 9.639658 1.080842 33 H 3.231543 2.148776 6.124230 12.220780 3.147860 34 H 3.267494 5.017159 1.925726 8.129038 4.390596 35 H 5.106453 6.100776 3.316511 10.930666 6.141601 36 H 6.956529 8.969988 3.347934 7.718691 8.263731 37 H 6.897254 9.102209 4.065818 5.634881 8.115503 38 H 8.057647 10.296845 5.827834 3.491396 9.115198 39 H 6.624414 8.679276 4.887646 3.492250 7.493481 40 H 5.166292 7.237138 2.525512 5.645478 6.257438 41 H 4.125358 4.412191 4.937492 10.680424 4.472154 42 H 7.023854 6.024967 8.283461 14.883544 6.960027 43 H 6.650939 5.945668 7.440731 14.656868 6.868655 44 H 3.262788 3.968659 4.036825 10.875013 4.124963 45 H 2.522770 4.196157 2.737604 9.113390 3.756318 46 H 5.645348 6.910584 3.002140 9.651455 6.643476 47 H 6.656421 7.875530 3.486554 10.576418 7.732457 48 H 6.074520 6.861000 4.184774 11.331408 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760524 2.549244 1.563829 0.000000 15 C 5.839251 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968064 2.521202 1.506484 2.487518 17 C 7.220871 4.774920 4.810178 3.917143 4.683959 18 C 6.668597 4.355306 4.256154 3.668869 4.359649 19 C 10.330666 8.891783 8.888702 8.909281 9.277102 20 C 7.372838 5.318778 5.261096 4.931364 5.495087 21 C 8.341335 6.338633 6.491767 6.137505 6.787090 22 C 9.212254 7.410193 7.553788 7.333969 7.902538 23 C 9.215870 7.603571 7.587476 7.528031 7.942539 24 C 8.348945 6.779912 6.569542 6.589147 6.879255 25 C 7.384728 5.594759 5.322027 5.229786 5.568158 26 C 3.218329 2.512422 1.526216 2.538103 3.003481 27 C 3.606206 3.567815 2.533173 3.629260 3.682299 28 C 4.237676 4.702581 3.806453 4.778946 4.684901 29 C 4.539508 5.064438 4.351045 5.133806 5.126039 30 C 4.231972 4.383441 3.849075 4.427617 4.658703 31 C 3.575021 3.107888 2.562991 3.125096 3.624950 32 H 3.131939 4.461795 5.200854 6.636537 7.615853 33 H 1.080476 2.854821 3.539240 4.812911 5.838335 34 H 4.375832 2.655590 1.924541 2.487725 3.075453 35 H 4.872427 2.749972 2.166467 1.092105 2.154476 36 H 8.144781 5.732905 5.869195 4.953813 5.683876 37 H 8.579343 6.487956 6.781030 6.303464 7.067052 38 H 10.039833 8.262463 8.510145 8.263335 8.882927 39 H 8.602670 7.243172 6.914255 7.064385 7.216318 40 H 6.852454 5.129383 4.619192 4.608376 4.789502 41 H 3.913666 3.807970 2.725464 3.871169 3.833155 42 H 5.362987 6.109022 5.433901 6.185449 6.093882 43 H 4.886554 5.066513 4.698362 5.102198 5.371717 44 H 2.733438 1.090362 2.190364 2.807750 4.226706 45 H 3.308983 1.090311 2.180513 2.762013 4.198777 46 H 6.023847 4.220625 2.781884 2.169544 1.092036 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420883 23 C 6.316426 5.202701 4.266743 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756641 2.486857 3.720074 1.399873 26 C 3.866642 6.243127 5.748524 10.258707 6.749532 27 C 4.882181 7.240851 6.554881 10.498120 7.363960 28 C 6.137849 8.534725 7.908918 11.833940 8.745473 29 C 6.585745 8.991436 8.551317 12.879550 9.539210 30 C 5.874216 8.214208 7.955363 12.693981 9.079918 31 C 4.527828 6.848391 6.598261 11.451289 7.747351 32 H 6.812726 8.022390 7.120203 8.897824 7.200404 33 H 5.697673 7.608867 7.193533 11.235578 8.050079 34 H 2.452594 4.194873 3.175122 7.071898 3.772055 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208799 6.611421 2.940092 37 H 4.822888 2.753564 2.729236 4.584728 2.161153 38 H 6.859491 5.077100 4.648593 2.675414 3.403666 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778712 4.023041 2.686531 4.593560 2.150957 41 H 4.904079 7.143389 6.283376 9.740146 6.905387 42 H 7.650927 10.059241 9.629152 13.898187 10.611101 43 H 6.517837 8.773338 8.654939 13.585789 9.854572 44 H 3.356158 5.095534 4.951163 9.787925 6.059455 45 H 2.579631 3.931028 3.509190 8.029979 4.423497 46 H 2.771812 4.805728 4.202337 8.590461 5.102804 47 H 2.697408 4.501033 4.416706 9.468522 5.611700 48 H 3.440360 5.716465 5.412470 10.249633 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005838 9.042383 8.997994 7.904701 6.702551 27 C 8.678806 9.581037 9.337509 8.131711 7.056580 28 C 10.062003 10.964330 10.698003 9.472050 8.421342 29 C 10.818293 11.820309 11.680844 10.510343 9.378132 30 C 10.293823 11.396393 11.419523 10.343123 9.121273 31 C 8.937350 10.064364 10.147691 9.121936 7.867673 32 H 7.958792 8.392552 8.116789 7.367828 6.879404 33 H 9.047106 10.005599 10.068162 9.183590 8.136049 34 H 5.091486 5.978194 5.818180 4.709132 3.526671 35 H 6.793393 8.061474 8.385694 7.534676 6.162439 36 H 2.942652 4.262007 5.272425 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238913 9.026214 8.650752 7.392213 6.418926 42 H 11.896290 12.887157 12.719679 11.529529 10.419249 43 H 11.021489 12.176232 12.282709 11.252637 9.998044 44 H 6.996763 8.149122 8.469483 7.717617 6.493451 45 H 5.341794 6.429210 6.724727 6.024396 4.851691 46 H 6.461546 7.448705 7.319076 6.159426 4.927939 47 H 6.817027 7.974624 8.117518 7.145054 5.828670 48 H 7.844089 8.946228 8.938043 7.824656 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559244 5.492086 6.269252 7.036542 7.090112 33 H 3.050282 3.544672 3.919453 3.900465 3.445954 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758509 4.040210 4.998743 5.055822 4.099582 36 H 7.296781 8.316047 9.604892 10.031244 9.209541 37 H 8.304564 9.118250 10.487081 11.129003 10.480201 38 H 10.013706 10.597176 11.981354 12.807208 12.337573 39 H 8.131729 8.174294 9.461564 10.592650 10.567059 40 H 5.898146 6.137380 7.480398 8.486072 8.320226 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993141 4.928735 4.988023 4.059299 45 H 3.461363 4.469106 5.690040 6.121691 5.431061 46 H 3.332395 3.678408 4.770578 5.475993 5.248153 47 H 4.010130 4.742972 5.666643 5.989804 5.425331 48 H 2.668727 3.205896 3.956606 4.270774 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399127 0.000000 33 H 2.983697 4.162756 0.000000 34 H 4.434742 5.026425 4.940796 0.000000 35 H 2.823938 7.125602 4.717492 3.490635 0.000000 36 H 7.846063 8.836562 8.537599 5.235121 5.212419 37 H 9.101552 8.416518 9.218576 5.621962 6.806315 38 H 10.990899 9.139069 10.837241 6.998912 8.928229 39 H 9.422357 7.415683 9.463948 4.995822 8.072151 40 H 7.124651 6.526334 7.564011 2.752178 5.623868 41 H 3.367027 5.154294 4.127958 3.169631 4.522689 42 H 3.386795 7.794860 4.662457 6.930413 6.063095 43 H 2.135611 7.882619 3.961378 6.556478 4.572286 44 H 2.821869 5.161066 2.695779 3.633811 2.562409 45 H 4.113929 4.605664 3.796523 2.540021 3.070404 46 H 4.258867 7.390183 6.180677 2.647534 3.061409 47 H 4.432539 8.586680 6.758132 3.888605 2.512409 48 H 3.076586 7.833217 5.640898 3.742598 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726899 2.457342 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747531 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789859 10.064663 7.332311 5.455028 42 H 11.095167 12.212072 13.878565 11.571062 9.507482 43 H 9.719630 11.124179 13.085651 11.528959 9.238508 44 H 5.985604 7.000138 8.945291 8.242336 6.075972 45 H 4.836527 5.447508 7.241194 6.598941 4.561456 46 H 5.816586 6.899036 8.475632 6.380674 4.040609 47 H 5.393002 7.007426 8.908426 7.556059 5.157866 48 H 6.714285 8.125815 9.936718 8.085669 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475966 5.984982 4.539078 0.000000 45 H 4.538468 7.176861 6.087655 1.771927 0.000000 46 H 3.518044 6.435844 6.082564 4.762062 4.411483 47 H 4.911869 6.909228 6.005727 4.906641 4.853124 48 H 3.563946 5.171983 4.573539 4.424019 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729717 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721067846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296503536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000010 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2847 2398. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 0.000001899 0.000001177 2 9 0.000000366 0.000001857 0.000001289 3 9 -0.000001651 -0.000000517 -0.000000639 4 8 -0.000000533 -0.000000333 -0.000000083 5 7 0.000001874 -0.000000588 -0.000000023 6 7 0.000001603 -0.000001106 -0.000000478 7 7 0.000002251 -0.000001539 -0.000000372 8 7 -0.000000158 0.000000295 0.000000552 9 7 -0.000000309 -0.000003079 -0.000002016 10 6 0.000002075 -0.000001725 -0.000000474 11 6 0.000001692 -0.000000353 0.000000141 12 6 0.000000813 0.000000276 0.000000496 13 6 -0.000000036 0.000000462 0.000000098 14 6 -0.000000598 0.000001189 0.000000715 15 6 -0.000001636 0.000001505 0.000000497 16 6 -0.000000631 0.000001193 0.000000445 17 6 0.000000344 0.000001216 0.000000886 18 6 -0.000000040 0.000000509 0.000000227 19 6 0.000000578 -0.000002660 -0.000001260 20 6 -0.000000006 -0.000000322 -0.000000166 21 6 0.000000464 -0.000000275 -0.000000312 22 6 0.000000317 -0.000000979 -0.000000491 23 6 -0.000000331 -0.000001620 -0.000001230 24 6 -0.000000480 -0.000001713 -0.000001392 25 6 -0.000000899 -0.000000965 -0.000000759 26 6 -0.000000464 0.000000434 0.000000264 27 6 -0.000000789 -0.000000105 -0.000000363 28 6 -0.000001070 0.000000018 -0.000000234 29 6 -0.000000817 0.000000720 0.000000253 30 6 -0.000000249 0.000001386 0.000000789 31 6 -0.000000177 0.000001282 0.000000648 32 1 0.000002338 -0.000002410 -0.000001049 33 1 0.000001715 -0.000000005 0.000000316 34 1 -0.000000443 -0.000000331 -0.000000386 35 1 -0.000000301 0.000001846 0.000001059 36 1 0.000000491 0.000001510 0.000000986 37 1 0.000000966 0.000000132 0.000000272 38 1 0.000000962 -0.000001111 -0.000000446 39 1 -0.000000982 -0.000002275 -0.000001612 40 1 -0.000001013 -0.000000983 -0.000000801 41 1 -0.000001097 -0.000000622 -0.000000651 42 1 -0.000001027 0.000000811 0.000000333 43 1 -0.000000042 0.000001919 0.000001172 44 1 0.000001438 0.000000864 0.000000820 45 1 0.000001322 0.000000202 0.000000452 46 1 -0.000002029 0.000000707 0.000000039 47 1 -0.000002069 0.000001899 0.000000758 48 1 -0.000001940 0.000001483 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000530 RMS 0.000000109 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -1.47D-10 DEPred=-2.53D-12 R= 5.80D+01 Trust test= 5.80D+01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00096 0.00188 0.00473 0.00602 Eigenvalues --- 0.00825 0.01001 0.01196 0.01471 0.01520 Eigenvalues --- 0.01826 0.01846 0.01924 0.02025 0.02069 Eigenvalues --- 0.02118 0.02142 0.02161 0.02191 0.02213 Eigenvalues --- 0.02219 0.02225 0.02231 0.02250 0.02290 Eigenvalues --- 0.02315 0.02341 0.02470 0.02559 0.02653 Eigenvalues --- 0.02812 0.03088 0.03574 0.03838 0.04124 Eigenvalues --- 0.04642 0.04891 0.05464 0.05555 0.05589 Eigenvalues --- 0.05634 0.06046 0.06256 0.06854 0.07763 Eigenvalues --- 0.08182 0.08957 0.09024 0.09564 0.12432 Eigenvalues --- 0.13622 0.13864 0.14651 0.14869 0.15051 Eigenvalues --- 0.15592 0.15728 0.15784 0.15935 0.15994 Eigenvalues --- 0.16001 0.16037 0.16208 0.17000 0.17503 Eigenvalues --- 0.18308 0.19282 0.19562 0.21038 0.21785 Eigenvalues --- 0.22005 0.22178 0.22445 0.23157 0.23392 Eigenvalues --- 0.24017 0.24281 0.24586 0.24694 0.24992 Eigenvalues --- 0.25152 0.25506 0.26050 0.26798 0.27427 Eigenvalues --- 0.28494 0.29872 0.30302 0.30951 0.32159 Eigenvalues --- 0.32745 0.33095 0.34104 0.34255 0.34576 Eigenvalues --- 0.34601 0.34640 0.35025 0.35302 0.35468 Eigenvalues --- 0.35496 0.35533 0.35555 0.35598 0.35669 Eigenvalues --- 0.35697 0.35965 0.36106 0.36269 0.37093 Eigenvalues --- 0.38047 0.39297 0.39674 0.41189 0.42514 Eigenvalues --- 0.43479 0.43592 0.44242 0.45164 0.45852 Eigenvalues --- 0.46227 0.46439 0.47308 0.47414 0.48199 Eigenvalues --- 0.48661 0.49315 0.49784 0.50887 0.51270 Eigenvalues --- 0.52972 0.53545 0.55398 0.57213 0.59507 Eigenvalues --- 0.63987 0.66571 1.28328 Eigenvalue 1 is 5.94D-06 Eigenvector: D17 D18 D13 D19 D63 1 -0.28370 -0.28142 0.26164 -0.26095 0.23106 D65 D67 D73 D64 D66 1 0.23033 0.21735 -0.20634 0.20613 0.20540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-5.30521832D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15585 0.48881 -0.14007 0.00156 0.49384 Iteration 1 RMS(Cart)= 0.00010160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00003 -0.00003 3.27529 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73575 0.00000 0.00000 0.00002 0.00002 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00002 0.00002 2.46228 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56335 A2 1.86054 0.00000 0.00000 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0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000596 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-3.717605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992819 7.928083 6.677523 2 9 0 -2.006640 10.812379 2.835569 3 9 0 2.412526 9.468920 0.000244 4 8 0 1.073029 8.393412 4.471688 5 7 0 1.117129 11.170079 5.084186 6 7 0 2.152164 10.906993 5.913869 7 7 0 2.698742 12.552016 4.461846 8 7 0 -0.511422 7.358184 6.486313 9 7 0 3.789767 4.281322 11.978318 10 6 0 3.071417 11.760248 5.502177 11 6 0 1.463132 12.146148 4.227262 12 6 0 -0.104867 10.396233 5.145399 13 6 0 -0.064398 9.169034 4.193622 14 6 0 -1.365184 8.319568 4.372324 15 6 0 -1.373863 7.104341 3.433729 16 6 0 -1.499432 7.859484 5.800534 17 6 0 -2.209210 7.235920 8.040742 18 6 0 -0.890948 7.007144 7.765439 19 6 0 2.997787 4.743726 11.268219 20 6 0 0.109648 6.428829 8.681426 21 6 0 -0.108386 6.398255 10.064268 22 6 0 0.832818 5.843274 10.916339 23 6 0 2.017433 5.315753 10.389494 24 6 0 2.251157 5.348507 9.010389 25 6 0 1.300479 5.902318 8.167279 26 6 0 0.062711 9.652264 2.751515 27 6 0 1.188268 9.325197 1.997394 28 6 0 1.313658 9.799297 0.701796 29 6 0 0.353435 10.599869 0.105870 30 6 0 -0.775128 10.932322 0.846826 31 6 0 -0.898913 10.457634 2.141304 32 1 0 4.042722 11.817726 5.972797 33 1 0 0.793104 12.525633 3.469317 34 1 0 0.904168 7.946043 5.320574 35 1 0 -2.219715 8.957222 4.135960 36 1 0 -2.757733 7.022416 8.945984 37 1 0 -1.011509 6.825409 10.485950 38 1 0 0.658247 5.825082 11.985894 39 1 0 3.169790 4.939908 8.605202 40 1 0 1.475239 5.923962 7.098116 41 1 0 1.961488 8.705101 2.430459 42 1 0 0.485986 10.953303 -0.909390 43 1 0 -1.558370 11.555609 0.432380 44 1 0 -0.946323 11.045119 4.900888 45 1 0 -0.210059 10.061598 6.177743 46 1 0 -0.494832 6.482234 3.614921 47 1 0 -2.270595 6.503171 3.600113 48 1 0 -1.365059 7.426716 2.390147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904316 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649017 4.244131 4.790071 0.000000 5 N 5.471831 3.865510 5.515293 2.843761 0.000000 6 N 5.993991 5.174991 6.091535 3.092331 1.352363 7 N 7.660538 5.273683 5.430772 4.465090 2.190560 8 N 2.553170 5.243574 7.421171 2.764217 4.375921 9 N 9.348838 12.642899 13.125632 8.979947 10.105792 10 C 7.269243 5.813426 5.996297 4.048586 2.083808 11 C 6.606917 3.969266 5.092797 3.780867 1.344153 12 C 4.096270 3.020800 5.802568 2.419218 1.447709 13 C 4.035514 2.883955 4.879498 1.404511 2.488633 14 C 2.848929 2.997864 5.891281 2.441354 3.846302 15 C 3.717763 3.808903 5.631767 2.954039 5.045719 16 C 1.733211 4.215195 7.178932 2.944226 4.280139 17 C 1.717993 6.318696 9.539200 4.985080 5.939981 18 C 2.539596 6.326784 8.790423 4.077712 5.343362 19 C 8.191580 11.531800 12.232630 7.950958 9.114667 20 C 3.986062 7.607116 9.481999 4.744426 6.036108 21 C 4.704293 8.679974 10.819823 6.054201 7.005242 22 C 6.078609 9.902190 11.610423 6.935015 7.903778 23 C 6.760594 10.171915 11.195597 6.736788 7.951728 24 C 6.292517 9.279609 9.908913 5.590996 7.112791 25 C 4.975491 7.966986 8.980966 4.462586 6.106422 26 C 5.265225 2.373846 3.622808 2.358907 2.976057 27 C 6.429388 3.622387 2.346928 2.646439 3.596795 28 C 7.599770 4.074764 1.344929 4.030695 4.595978 29 C 7.843627 3.614744 2.351607 4.944354 5.068727 30 C 6.923917 2.342244 3.608239 4.795975 4.646761 31 C 5.600031 1.354587 4.065381 3.685140 3.637658 32 H 8.069993 6.888229 6.621617 4.774759 3.125407 33 H 6.764855 3.342970 4.899029 4.261262 2.133148 34 H 4.126517 4.781625 5.735870 0.974300 3.239698 35 H 2.848923 2.275527 6.230862 3.357492 4.114657 36 H 2.453857 7.229463 10.618061 6.047619 6.865213 37 H 4.432336 8.684155 11.342936 6.555554 7.251643 38 H 6.777293 10.756543 12.649540 7.951834 8.741462 39 H 7.114976 9.724711 9.753496 5.780054 7.444864 40 H 4.914971 7.361345 7.989056 3.627406 5.630799 41 H 6.571641 4.511183 2.587045 2.247916 3.719049 42 H 8.877798 4.500863 2.596610 5.987793 6.030612 43 H 7.363314 2.555123 4.506554 5.765393 5.380170 44 H 4.130435 2.333235 6.146753 3.360587 2.075343 45 H 3.541951 3.868010 6.737262 2.709202 2.045978 46 H 4.208319 4.652216 5.517148 2.616265 5.170402 47 H 3.467338 4.384458 6.609565 3.938588 5.954761 48 H 4.613303 3.474585 4.914508 3.348371 5.237545 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473972 6.432691 0.000000 9 N 9.130105 11.229073 7.624266 0.000000 10 C 1.320061 1.359438 5.760506 9.919212 0.000000 11 C 2.203386 1.321548 5.650378 11.284839 2.088278 12 C 2.438362 3.602065 3.345605 9.962384 3.475142 13 C 3.300439 4.376238 2.955578 9.967237 4.273177 14 C 4.630644 5.868315 2.474291 10.036538 5.726978 15 C 5.748402 6.878975 3.182218 10.375091 6.761395 16 C 4.757553 6.437128 1.302980 8.885037 6.016448 17 C 6.084567 8.072011 2.305142 7.760275 7.402627 18 C 5.281824 7.385472 1.379649 6.862037 6.588983 19 C 8.207923 10.362699 6.482018 1.159867 9.082084 20 C 5.646698 7.874114 2.463320 5.387445 6.877771 21 C 6.531816 8.782703 3.726347 4.831210 7.724946 22 C 7.239243 9.494702 4.871044 3.508710 8.326768 23 C 7.163193 9.378950 5.079513 2.595299 8.156486 24 C 6.363568 8.531126 4.247541 3.509246 7.354645 25 C 5.554278 7.739758 2.868480 4.831998 6.674903 26 C 3.992573 4.275799 4.420537 11.308044 4.589341 27 C 4.332430 4.332138 5.187339 11.481608 4.664678 28 C 5.394051 4.861471 6.538394 12.796059 5.475281 29 C 6.087906 5.318446 7.208783 13.881190 6.152563 30 C 5.851889 5.268733 6.681902 13.747152 6.095380 31 C 4.872703 4.765970 5.351247 12.525869 5.362443 32 H 2.099313 2.151381 6.394641 9.639899 1.080842 33 H 3.231543 2.148782 6.124262 12.220956 3.147863 34 H 3.267525 5.017260 1.925727 8.129109 4.390684 35 H 5.106456 6.100816 3.316526 10.930713 6.141627 36 H 6.956346 8.969788 3.347930 7.718705 8.263526 37 H 6.897252 9.102188 4.065837 5.634873 8.115474 38 H 8.057736 10.296920 5.827857 3.491371 9.115272 39 H 6.624571 8.679485 4.887645 3.492280 7.493695 40 H 5.166359 7.237263 2.525494 5.645501 6.257558 41 H 4.125388 4.412350 4.937552 10.680545 4.472283 42 H 7.023899 6.025143 8.283485 14.883660 6.960158 43 H 6.650976 5.945791 7.440738 14.656961 6.868744 44 H 3.262795 3.968626 4.036855 10.875179 4.124948 45 H 2.522780 4.196142 2.737605 9.113554 3.756313 46 H 5.645374 6.910749 3.002076 9.651332 6.643591 47 H 6.656419 7.875622 3.486529 10.576337 7.732515 48 H 6.074521 6.861131 4.184731 11.331318 6.938772 11 12 13 14 15 11 C 0.000000 12 C 2.522658 0.000000 13 C 3.346295 1.553555 0.000000 14 C 4.760581 2.549231 1.563832 0.000000 15 C 5.839354 3.921315 2.560291 1.535517 0.000000 16 C 5.443112 2.968014 2.521192 1.506480 2.487523 17 C 7.220739 4.774814 4.810144 3.917137 4.683982 18 C 6.668564 4.355279 4.256152 3.668866 4.359628 19 C 10.330832 8.891918 8.888771 8.909294 9.277018 20 C 7.372871 5.318815 5.261121 4.931367 5.495038 21 C 8.341378 6.338699 6.491813 6.137525 6.787049 22 C 9.212343 7.410292 7.553847 7.333988 7.902480 23 C 9.216000 7.603681 7.587531 7.528037 7.942456 24 C 8.349084 6.780010 6.569587 6.589140 6.879161 25 C 7.384822 5.594821 5.322055 5.229774 5.568075 26 C 3.218458 2.512420 1.526217 2.538106 3.003509 27 C 3.606332 3.567808 2.533176 3.629284 3.682361 28 C 4.237802 4.702569 3.806458 4.778972 4.684978 29 C 4.539634 5.064421 4.351045 5.133815 5.126102 30 C 4.232084 4.383420 3.849073 4.427616 4.658754 31 C 3.575131 3.107871 2.562989 3.125089 3.624984 32 H 3.131938 4.461807 5.200910 6.636570 7.615921 33 H 1.080475 2.854812 3.539306 4.812963 5.838443 34 H 4.375917 2.655610 1.924539 2.487701 3.075398 35 H 4.872468 2.749963 2.166467 1.092105 2.154474 36 H 8.144610 5.732781 5.869154 4.953802 5.683903 37 H 8.579353 6.488010 6.781076 6.303493 7.067031 38 H 10.039925 8.262574 8.510214 8.263364 8.882877 39 H 8.602844 7.243279 6.914298 7.064371 7.216210 40 H 6.852557 5.129429 4.619205 4.608348 4.789406 41 H 3.913779 3.807972 2.725471 3.871204 3.833217 42 H 5.363105 6.109002 5.433900 6.185459 6.093951 43 H 4.886650 5.066495 4.698365 5.102199 5.371771 44 H 2.733406 1.090361 2.190368 2.807749 4.226710 45 H 3.308972 1.090312 2.180510 2.761977 4.198740 46 H 6.023995 4.220643 2.781918 2.169555 1.092037 47 H 6.795383 4.715317 3.510895 2.171492 1.092345 48 H 5.800578 4.242350 2.824875 2.173986 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431285 0.000000 18 C 2.226564 1.365995 0.000000 19 C 7.734889 6.613656 5.702174 0.000000 20 C 3.596588 2.537512 1.474677 4.227578 0.000000 21 C 4.716951 3.034765 2.503551 3.719580 1.400260 22 C 5.972935 4.411627 3.775465 2.453552 2.420886 23 C 6.316444 5.202709 4.266750 1.435432 2.792146 24 C 5.538510 4.939374 3.764812 2.453775 2.421028 25 C 4.155897 3.756650 2.486859 3.720083 1.399872 26 C 3.866635 6.243097 5.748526 10.258784 6.749561 27 C 4.882205 7.240856 6.554911 10.498211 7.364011 28 C 6.137873 8.534731 7.908948 11.834035 8.745524 29 C 6.585744 8.991413 8.551325 12.879637 9.539243 30 C 5.874195 8.214159 7.955352 12.694055 9.079935 31 C 4.527800 6.848335 6.598244 11.451357 7.747364 32 H 6.812696 8.022218 7.120137 8.898025 7.200413 33 H 5.697653 7.608737 7.193498 11.235727 8.050106 34 H 2.452580 4.194843 3.175112 7.071955 3.772072 35 H 2.120057 4.267355 4.329150 9.790045 5.699119 36 H 3.489679 1.079780 2.208802 6.611446 2.940104 37 H 4.822915 2.753552 2.729239 4.584736 2.161152 38 H 6.859523 5.077105 4.648605 2.675413 3.403672 39 H 6.179945 5.875706 4.633386 2.675768 3.403993 40 H 3.778708 4.023051 2.686530 4.593568 2.150954 41 H 4.904125 7.143423 6.283427 9.740247 6.905455 42 H 7.650927 10.059219 9.629163 13.898279 10.611138 43 H 6.517813 8.773282 8.654925 13.585864 9.854588 44 H 3.356124 5.095446 4.951157 9.788077 6.059511 45 H 2.579550 3.930881 3.509141 8.030129 4.423533 46 H 2.771813 4.805729 4.202290 8.590330 5.102717 47 H 2.697430 4.501097 4.416712 9.468439 5.611668 48 H 3.440361 5.716487 5.412447 10.249538 6.538404 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407632 1.399700 0.000000 24 C 2.789279 2.426753 1.399153 0.000000 25 C 2.414420 2.789181 2.407555 1.386121 0.000000 26 C 8.005885 9.042445 8.998054 7.904753 6.702586 27 C 8.678869 9.581113 9.337586 8.131783 7.056641 28 C 10.062067 10.964407 10.698082 9.472125 8.421404 29 C 10.818343 11.820374 11.680911 10.510405 9.378176 30 C 10.293859 11.396446 11.419578 10.343169 9.121300 31 C 8.937385 10.064415 10.147741 9.121976 7.867693 32 H 7.958800 8.392625 8.116936 7.368002 6.879513 33 H 9.047145 10.005680 10.068277 9.183710 8.136128 34 H 5.091517 5.978237 5.818224 4.709173 3.526699 35 H 6.793442 8.061524 8.385726 7.534692 6.162445 36 H 2.942648 4.262011 5.272441 5.281582 4.281365 37 H 1.084393 2.133393 3.385684 3.873437 3.402003 38 H 2.146835 1.083861 2.157614 3.408537 3.873016 39 H 3.873253 3.408646 2.157054 1.083981 2.147634 40 H 3.395716 3.872731 3.390732 2.142425 1.083568 41 H 8.238990 9.026301 8.650840 7.392300 6.419005 42 H 11.896340 12.887225 12.719751 11.529596 10.419298 43 H 11.021525 12.176286 12.282764 11.252682 9.998068 44 H 6.996855 8.149244 8.469609 7.717724 6.493522 45 H 5.341862 6.429319 6.724850 6.024507 4.851761 46 H 6.461461 7.448600 7.318948 6.159291 4.927820 47 H 6.816997 7.974572 8.117440 7.144968 5.828601 48 H 7.844049 8.946167 8.937951 7.824550 6.542487 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405793 1.385304 0.000000 29 C 2.825228 2.428908 1.384944 0.000000 30 C 2.443024 2.785961 2.380716 1.390395 0.000000 31 C 1.394883 2.378959 2.720490 2.394076 1.384314 32 H 5.559350 5.492216 6.269394 7.036678 7.090218 33 H 3.050405 3.544786 3.919574 3.900597 3.446078 34 H 3.196764 3.609198 4.993530 5.877009 5.634919 35 H 2.758485 4.040200 4.998730 5.055791 4.099543 36 H 7.296742 8.316047 9.604891 10.031209 9.209476 37 H 8.304610 9.118309 10.487139 11.129047 10.480235 38 H 10.013778 10.597258 11.981437 12.807282 12.337638 39 H 8.131782 8.174369 9.461644 10.592717 10.567109 40 H 5.898169 6.137436 7.480457 8.486109 8.320243 41 H 2.146054 1.081635 2.145979 3.402895 3.867489 42 H 3.908208 3.404896 2.147718 1.083161 2.162209 43 H 3.410134 3.868853 3.377242 2.162186 1.083384 44 H 2.752817 3.993105 4.928688 4.987967 4.059242 45 H 3.461357 4.469107 5.690036 6.121675 5.431035 46 H 3.332479 3.678541 4.770728 5.476123 5.248257 47 H 4.010140 4.743024 5.666706 5.989842 5.425347 48 H 2.668741 3.205927 3.956665 4.270837 3.875453 31 32 33 34 35 31 C 0.000000 32 H 6.399214 0.000000 33 H 2.983817 4.162759 0.000000 34 H 4.434743 5.026514 4.940864 0.000000 35 H 2.823899 7.125627 4.717526 3.490621 0.000000 36 H 7.845993 8.836347 8.537431 5.235094 5.212415 37 H 9.101585 8.416474 9.218586 5.621988 6.806377 38 H 10.990962 9.139135 10.837327 6.998961 8.928294 39 H 9.422399 7.415924 9.464099 4.995865 8.072155 40 H 7.124658 6.526466 7.564096 2.752197 5.623852 41 H 3.367028 5.154428 4.128052 3.169678 4.522693 42 H 3.386794 7.795004 4.662577 6.930436 6.063062 43 H 2.135616 7.882713 3.961486 6.556485 4.572252 44 H 2.821824 5.161054 2.695723 3.633830 2.562412 45 H 4.113903 4.605663 3.796495 2.540041 3.070381 46 H 4.258948 7.390294 6.180830 2.647488 3.061416 47 H 4.432540 8.586739 6.758211 3.888571 2.512387 48 H 3.076635 7.833291 5.641032 3.742526 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726900 2.457350 0.000000 39 H 6.291940 4.957377 4.303541 0.000000 40 H 4.747555 4.298133 4.956575 2.472079 0.000000 41 H 8.219157 8.789931 10.064755 7.332402 5.455106 42 H 11.095134 12.212116 13.878641 11.571135 9.507525 43 H 9.719555 11.124213 13.085718 11.529007 9.238520 44 H 5.985495 7.000223 8.945431 8.242446 6.076020 45 H 4.836365 5.447558 7.241315 6.599063 4.561506 46 H 5.816593 6.898969 8.475532 6.380527 4.040482 47 H 5.393074 7.007417 8.908380 7.555957 5.157788 48 H 6.714313 8.125799 9.936668 8.085541 5.700047 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950466 2.518435 0.000000 44 H 4.475943 5.984921 4.539027 0.000000 45 H 4.538483 7.176843 6.087627 1.771936 0.000000 46 H 3.518181 6.435981 6.082665 4.762088 4.411462 47 H 4.911936 6.909272 6.005741 4.906629 4.853080 48 H 3.563960 5.172053 4.573617 4.424026 4.756313 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774659 1.771143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319010 0.0729702 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666395073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241834637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000153 0.000047 -0.000029 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1380 723. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004049 0.000001354 0.000004337 2 9 -0.000001168 0.000002036 -0.000000074 3 9 0.000000173 -0.000001129 -0.000002414 4 8 0.000001049 -0.000001966 -0.000003615 5 7 -0.000007209 0.000000745 0.000000077 6 7 0.000001620 0.000001339 -0.000000445 7 7 0.000004114 0.000002918 0.000001236 8 7 -0.000004619 0.000002720 -0.000005877 9 7 0.000001570 -0.000004260 -0.000001991 10 6 0.000004220 -0.000005332 -0.000003257 11 6 0.000000052 -0.000008991 0.000000375 12 6 0.000008596 0.000000331 -0.000000360 13 6 -0.000005725 0.000005835 0.000002714 14 6 0.000001714 0.000002022 -0.000001281 15 6 -0.000003690 0.000000600 0.000001224 16 6 0.000010053 -0.000003991 0.000004368 17 6 -0.000000885 0.000001288 0.000001057 18 6 -0.000000212 -0.000000020 0.000000640 19 6 -0.000006025 0.000001161 -0.000003879 20 6 -0.000002081 -0.000000189 0.000000231 21 6 0.000002143 -0.000000469 -0.000000838 22 6 0.000000970 -0.000001072 -0.000002020 23 6 0.000003656 -0.000003810 0.000000580 24 6 -0.000003416 -0.000000623 -0.000000892 25 6 0.000001754 -0.000001925 -0.000000192 26 6 0.000004962 -0.000000338 0.000001918 27 6 -0.000001162 -0.000001185 0.000000100 28 6 -0.000004787 0.000000366 0.000001924 29 6 0.000000152 0.000001528 0.000000264 30 6 0.000000250 0.000000745 -0.000000298 31 6 0.000000136 0.000002385 0.000000920 32 1 0.000002171 -0.000001997 -0.000000482 33 1 0.000002081 0.000001206 0.000000177 34 1 -0.000000117 0.000000001 -0.000000098 35 1 0.000000011 0.000001118 0.000001638 36 1 0.000000369 0.000001295 0.000001913 37 1 0.000000469 0.000000599 0.000001084 38 1 0.000000468 -0.000000843 -0.000000947 39 1 -0.000001124 -0.000002118 -0.000001815 40 1 -0.000000727 -0.000000634 -0.000001309 41 1 -0.000001381 -0.000000697 0.000000139 42 1 -0.000000750 0.000000553 0.000000293 43 1 -0.000000947 0.000001997 0.000001814 44 1 0.000001376 0.000000893 0.000001873 45 1 0.000000913 0.000001410 0.000000225 46 1 -0.000001944 0.000001860 0.000000266 47 1 -0.000001666 0.000001645 0.000000694 48 1 -0.000001358 0.000001639 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010053 RMS 0.000002572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008693 RMS 0.000001325 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= 1.70D-09 DEPred=-3.72D-11 R=-4.56D+01 Trust test=-4.56D+01 RLast= 4.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00200 0.00252 0.00444 0.00511 Eigenvalues --- 0.00750 0.00810 0.01017 0.01219 0.01472 Eigenvalues --- 0.01632 0.01780 0.01852 0.02004 0.02021 Eigenvalues --- 0.02119 0.02134 0.02153 0.02170 0.02185 Eigenvalues --- 0.02214 0.02218 0.02239 0.02243 0.02270 Eigenvalues --- 0.02290 0.02325 0.02443 0.02511 0.02622 Eigenvalues --- 0.02686 0.02993 0.03601 0.03819 0.04260 Eigenvalues --- 0.04574 0.04888 0.05125 0.05307 0.05560 Eigenvalues --- 0.05573 0.05827 0.06241 0.06529 0.06722 Eigenvalues --- 0.07577 0.08096 0.08825 0.08900 0.11163 Eigenvalues --- 0.12292 0.13737 0.14067 0.14812 0.15012 Eigenvalues --- 0.15542 0.15745 0.15793 0.15884 0.15954 Eigenvalues --- 0.15980 0.16034 0.16076 0.16302 0.16554 Eigenvalues --- 0.17957 0.18589 0.19316 0.21251 0.21591 Eigenvalues --- 0.21890 0.22050 0.22427 0.23251 0.23414 Eigenvalues --- 0.23552 0.23899 0.24469 0.24532 0.24630 Eigenvalues --- 0.24932 0.25335 0.25679 0.26113 0.27153 Eigenvalues --- 0.28457 0.29527 0.30113 0.31012 0.31938 Eigenvalues --- 0.32693 0.33017 0.34104 0.34384 0.34506 Eigenvalues --- 0.34587 0.34773 0.35081 0.35266 0.35404 Eigenvalues --- 0.35496 0.35502 0.35561 0.35624 0.35644 Eigenvalues --- 0.35779 0.35994 0.36075 0.36419 0.37008 Eigenvalues --- 0.37724 0.38961 0.39843 0.40951 0.41925 Eigenvalues --- 0.42583 0.43185 0.44163 0.44483 0.45734 Eigenvalues --- 0.46108 0.46618 0.47256 0.47348 0.48037 Eigenvalues --- 0.48361 0.49005 0.49269 0.50354 0.51287 Eigenvalues --- 0.52482 0.52754 0.53392 0.55891 0.59435 Eigenvalues --- 0.62794 0.65810 1.27365 Eigenvalue 1 is 1.42D-05 Eigenvector: D65 D63 D67 D76 D75 1 0.30319 0.29573 0.28917 -0.28179 -0.26301 D66 D64 D74 D68 D7 1 0.25247 0.24501 -0.24252 0.23845 -0.23754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-8.78822096D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01131 0.23494 0.62502 0.13278 -0.00406 Iteration 1 RMS(Cart)= 0.00009867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27529 0.00001 0.00003 0.00000 0.00003 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00001 0.00000 0.00001 2.54156 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73577 -0.00001 -0.00002 0.00000 -0.00002 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46228 -0.00001 -0.00002 0.00000 -0.00002 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 -0.00001 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71257 -0.00001 -0.00001 0.00000 -0.00001 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00000 0.00000 -0.00001 1.56334 A2 1.86054 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.02210 D106 3.10875 0.00000 0.00001 0.00000 0.00001 3.10877 D107 -3.13276 0.00000 -0.00003 0.00000 -0.00004 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00001 0.00000 0.00001 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14039 0.00000 -0.00002 0.00000 -0.00002 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00080 0.00000 -0.00002 0.00000 -0.00002 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00068 0.00000 0.00001 0.00000 0.00002 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13173 0.00000 0.00002 0.00000 0.00002 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00001 0.00071 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.644275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927858 6.677461 2 9 0 -2.006625 10.812456 2.835602 3 9 0 2.412499 9.468862 0.000276 4 8 0 1.072997 8.393398 4.471692 5 7 0 1.117136 11.170062 5.084226 6 7 0 2.152190 10.906953 5.913881 7 7 0 2.698820 12.551865 4.461754 8 7 0 -0.511449 7.358170 6.486302 9 7 0 3.789851 4.281551 11.978328 10 6 0 3.071488 11.760118 5.502104 11 6 0 1.463179 12.146047 4.227229 12 6 0 -0.104856 10.396228 5.145464 13 6 0 -0.064424 9.169053 4.193661 14 6 0 -1.365216 8.319595 4.372332 15 6 0 -1.373918 7.104414 3.433677 16 6 0 -1.499465 7.859426 5.800518 17 6 0 -2.209282 7.235695 8.040672 18 6 0 -0.890993 7.007045 7.765401 19 6 0 2.997834 4.743916 11.268243 20 6 0 0.109624 6.428800 8.681401 21 6 0 -0.108406 6.398267 10.064243 22 6 0 0.832823 5.843357 10.916331 23 6 0 2.017461 5.315871 10.389505 24 6 0 2.251183 5.348595 9.010399 25 6 0 1.300484 5.902334 8.167270 26 6 0 0.062709 9.652299 2.751563 27 6 0 1.188248 9.325187 1.997436 28 6 0 1.313648 9.799286 0.701840 29 6 0 0.353463 10.599907 0.105920 30 6 0 -0.775091 10.932391 0.846875 31 6 0 -0.898893 10.457699 2.141351 32 1 0 4.042807 11.817569 5.972698 33 1 0 0.793153 12.525552 3.469291 34 1 0 0.904158 7.946047 5.320591 35 1 0 -2.219744 8.957268 4.136012 36 1 0 -2.757808 7.022105 8.945893 37 1 0 -1.011545 6.825400 10.485914 38 1 0 0.658250 5.825197 11.985886 39 1 0 3.169837 4.940030 8.605225 40 1 0 1.475248 5.923962 7.098107 41 1 0 1.961441 8.705057 2.430500 42 1 0 0.486031 10.953337 -0.909339 43 1 0 -1.558320 11.555701 0.432439 44 1 0 -0.946317 11.045122 4.900991 45 1 0 -0.210027 10.061582 6.177805 46 1 0 -0.494870 6.482315 3.614818 47 1 0 -2.270634 6.503221 3.600057 48 1 0 -1.365140 7.426836 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.727994 5.419684 0.000000 4 O 4.649053 4.244137 4.790036 0.000000 5 N 5.471994 3.865498 5.515306 2.843767 0.000000 6 N 5.994169 5.174985 6.091517 3.092334 1.352365 7 N 7.660713 5.273626 5.430623 4.465003 2.190565 8 N 2.553176 5.243591 7.421120 2.764203 4.375915 9 N 9.348825 12.642836 13.125511 8.979876 10.105624 10 C 7.269425 5.813392 5.996185 4.048521 2.083814 11 C 6.607075 3.969210 5.092707 3.780791 1.344149 12 C 4.096424 3.020833 5.802589 2.419221 1.447699 13 C 4.035570 2.883962 4.879499 1.404517 2.488620 14 C 2.848938 2.997883 5.891249 2.441352 3.846301 15 C 3.717703 3.808883 5.631679 2.954039 5.045707 16 C 1.733227 4.215249 7.178896 2.944225 4.280185 17 C 1.717993 6.318785 9.539175 4.985103 5.940107 18 C 2.539595 6.326824 8.790379 4.077713 5.343406 19 C 8.191564 11.531748 12.232531 7.950901 9.114518 20 C 3.986055 7.607123 9.481938 4.744406 6.036085 21 C 4.704283 8.679951 10.819748 6.054163 7.005181 22 C 6.078598 9.902151 11.610337 6.934967 7.903674 23 C 6.760585 10.171881 11.195511 6.736742 7.951611 24 C 6.292508 9.279592 9.908831 5.590958 7.112691 25 C 4.975486 7.966991 8.980896 4.462561 6.106369 26 C 5.265278 2.373851 3.622808 2.358889 2.976028 27 C 6.429401 3.622389 2.346930 2.646404 3.596790 28 C 7.599782 4.074760 1.344933 4.030660 4.595971 29 C 7.843671 3.614742 2.351606 4.944327 5.068709 30 C 6.923990 2.342241 3.608237 4.795957 4.646736 31 C 5.600114 1.354588 4.065380 3.685129 3.637629 32 H 8.070179 6.888197 6.621492 4.774698 3.125412 33 H 6.765011 3.342906 4.898949 4.261199 2.133151 34 H 4.126563 4.781645 5.735835 0.974299 3.239677 35 H 2.848934 2.275567 6.230868 3.357495 4.114649 36 H 2.453863 7.229570 10.618039 6.047643 6.865363 37 H 4.432326 8.684128 11.342865 6.555517 7.251594 38 H 6.777278 10.756487 12.649448 7.951779 8.741342 39 H 7.114968 9.724695 9.753411 5.780016 7.444751 40 H 4.914970 7.361369 7.988990 3.627392 5.630766 41 H 6.571625 4.511185 2.587052 2.247872 3.719054 42 H 8.877840 4.500863 2.596602 5.987763 6.030596 43 H 7.363394 2.555109 4.506558 5.765375 5.380140 44 H 4.130581 2.333285 6.146808 3.360590 2.075337 45 H 3.542152 3.868061 6.737271 2.709208 2.045973 46 H 4.208272 4.652172 5.516989 2.616233 5.170367 47 H 3.467230 4.384472 6.609477 3.938576 5.954759 48 H 4.613246 3.474535 4.914440 3.348394 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473981 6.432658 0.000000 9 N 9.129919 11.228862 7.624245 0.000000 10 C 1.320060 1.359439 5.760488 9.918997 0.000000 11 C 2.203380 1.321552 5.650339 11.284647 2.088278 12 C 2.438352 3.602059 3.345588 9.962231 3.475133 13 C 3.300429 4.376163 2.955560 9.967154 4.273123 14 C 4.630653 5.868262 2.474293 10.036518 5.726948 15 C 5.748404 6.878870 3.182258 10.375169 6.761332 16 C 4.757610 6.437147 1.302971 8.885009 6.016482 17 C 6.084720 8.072161 2.305147 7.760264 7.402787 18 C 5.281891 7.385518 1.379651 6.862024 6.589042 19 C 8.207761 10.362517 6.482002 1.159868 9.081898 20 C 5.646690 7.874090 2.463315 5.387437 6.877756 21 C 6.531773 8.782663 3.726328 4.831212 7.724913 22 C 7.239147 9.494608 4.871025 3.508716 8.326676 23 C 7.163069 9.378811 5.079504 2.595292 8.156346 24 C 6.363456 8.530981 4.247540 3.509229 7.354499 25 C 5.554222 7.739668 2.868486 4.831982 6.674818 26 C 3.992536 4.275665 4.420516 11.307950 4.589241 27 C 4.332402 4.331991 5.187296 11.481499 4.664567 28 C 5.394019 4.861310 6.538350 12.795943 5.475162 29 C 6.087865 5.318282 7.208759 13.881083 6.152443 30 C 5.851851 5.268596 6.681893 13.747058 6.095282 31 C 4.872670 4.765851 5.351242 12.525783 5.362358 32 H 2.099313 2.151382 6.394629 9.639665 1.080843 33 H 3.231542 2.148777 6.124229 12.220780 3.147861 34 H 3.267498 5.017168 1.925727 8.129036 4.390605 35 H 5.106456 6.100779 3.316512 10.930667 6.141605 36 H 6.956524 8.969980 3.347933 7.718687 8.263724 37 H 6.897231 9.102182 4.065814 5.634880 8.115477 38 H 8.057627 10.296822 5.827832 3.491392 9.115176 39 H 6.624433 8.679300 4.887648 3.492254 7.493506 40 H 5.166318 7.237167 2.525514 5.645481 6.257469 41 H 4.125369 4.412215 4.937491 10.680427 4.472175 42 H 7.023857 6.024978 8.283459 14.883545 6.960035 43 H 6.650937 5.945668 7.440730 14.656867 6.868655 44 H 3.262788 3.968656 4.036823 10.875012 4.124962 45 H 2.522772 4.196157 2.737601 9.113388 3.756319 46 H 5.645355 6.910600 3.002135 9.651450 6.643490 47 H 6.656426 7.875537 3.486557 10.576423 7.732465 48 H 6.074521 6.861006 4.184770 11.331404 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760527 2.549244 1.563830 0.000000 15 C 5.839256 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968062 2.521201 1.506484 2.487517 17 C 7.220864 4.774915 4.810175 3.917143 4.683959 18 C 6.668593 4.355301 4.256151 3.668868 4.359647 19 C 10.330663 8.891779 8.888699 8.909280 9.277100 20 C 7.372834 5.318773 5.261093 4.931363 5.495085 21 C 8.341319 6.338620 6.491759 6.137502 6.787089 22 C 9.212239 7.410181 7.553781 7.333966 7.902536 23 C 9.215866 7.603566 7.587473 7.528030 7.942536 24 C 8.348953 6.779914 6.569544 6.589146 6.879250 25 C 7.384738 5.594763 5.322030 5.229786 5.568153 26 C 3.218336 2.512423 1.526216 2.538103 3.003481 27 C 3.606220 3.567818 2.533173 3.629259 3.682297 28 C 4.237690 4.702582 3.806453 4.778944 4.684899 29 C 4.539516 5.064439 4.351045 5.133805 5.126040 30 C 4.231974 4.383440 3.849075 4.427617 4.658706 31 C 3.575023 3.107888 2.562991 3.125096 3.624952 32 H 3.131939 4.461797 5.200861 6.636544 7.615863 33 H 1.080476 2.854820 3.539242 4.812912 5.838339 34 H 4.375837 2.655591 1.924544 2.487728 3.075454 35 H 4.872428 2.749972 2.166467 1.092105 2.154476 36 H 8.144771 5.732898 5.869192 4.953812 5.683877 37 H 8.579318 6.487936 6.781018 6.303459 7.067051 38 H 10.039811 8.262447 8.510136 8.263331 8.882926 39 H 8.602687 7.243180 6.914260 7.064386 7.216313 40 H 6.852476 5.129396 4.619201 4.608377 4.789495 41 H 3.913683 3.807974 2.725465 3.871168 3.833151 42 H 5.362994 6.109022 5.433901 6.185448 6.093883 43 H 4.886553 5.066511 4.698362 5.102199 5.371721 44 H 2.733434 1.090361 2.190362 2.807750 4.226705 45 H 3.308982 1.090311 2.180513 2.762013 4.198777 46 H 6.023858 4.220628 2.781889 2.169545 1.092037 47 H 6.795307 4.715334 3.510896 2.171498 1.092344 48 H 5.800462 4.242356 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719572 1.400257 22 C 5.972909 4.411623 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792145 24 C 5.538499 4.939359 3.764804 2.453769 2.421024 25 C 4.155892 3.756639 2.486857 3.720075 1.399873 26 C 3.866641 6.243124 5.748521 10.258705 6.749529 27 C 4.882180 7.240848 6.554879 10.498119 7.363958 28 C 6.137848 8.534723 7.908915 11.833939 8.745470 29 C 6.585744 8.991434 8.551314 12.879549 9.539207 30 C 5.874215 8.214206 7.955361 12.693978 9.079914 31 C 4.527827 6.848388 6.598258 11.451286 7.747347 32 H 6.812732 8.022388 7.120204 8.897827 7.200405 33 H 5.697671 7.608859 7.193527 11.235574 8.050074 34 H 2.452597 4.194872 3.175120 7.071894 3.772051 35 H 2.120057 4.267352 4.329135 9.790004 5.699094 36 H 3.489687 1.079781 2.208798 6.611419 2.940090 37 H 4.822884 2.753565 2.729235 4.584729 2.161152 38 H 6.859489 5.077101 4.648593 2.675412 3.403667 39 H 6.179938 5.875688 4.633378 2.675763 3.403989 40 H 3.778713 4.023038 2.686530 4.593562 2.150956 41 H 4.904078 7.143388 6.283374 9.740146 6.905385 42 H 7.650926 10.059238 9.629150 13.898186 10.611099 43 H 6.517836 8.773335 8.654936 13.585787 9.854569 44 H 3.356156 5.095528 4.951158 9.787922 6.059451 45 H 2.579629 3.931021 3.509184 8.029975 4.423491 46 H 2.771810 4.805723 4.202331 8.590455 5.102797 47 H 2.697411 4.501038 4.416711 9.468526 5.611705 48 H 3.440359 5.716466 5.412468 10.249628 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005829 9.042376 8.997990 7.904703 6.702553 27 C 8.678799 9.581031 9.337506 8.131713 7.056583 28 C 10.061996 10.964324 10.698000 9.472052 8.421345 29 C 10.818286 11.820302 11.680841 10.510346 9.378134 30 C 10.293815 11.396385 11.419519 10.343125 9.121275 31 C 8.937342 10.064356 10.147687 9.121937 7.867675 32 H 7.958778 8.392539 8.116790 7.367847 6.879425 33 H 9.047090 10.005584 10.068157 9.183596 8.136056 34 H 5.091478 5.978185 5.818175 4.709131 3.526673 35 H 6.793391 8.061472 8.385693 7.534677 6.162440 36 H 2.942653 4.262007 5.272423 5.281552 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395716 3.872731 3.390733 2.142425 1.083569 41 H 8.238907 9.026208 8.650750 7.392216 6.418929 42 H 11.896282 12.887150 12.719677 11.529531 10.419251 43 H 11.021480 12.176224 12.282705 11.252639 9.998046 44 H 6.996751 8.149111 8.469479 7.717620 6.493455 45 H 5.341779 6.429198 6.724722 6.024399 4.851696 46 H 6.461540 7.448700 7.319070 6.159417 4.927930 47 H 6.817034 7.974631 8.117522 7.145054 5.828670 48 H 7.844086 8.946224 8.938037 7.824649 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384314 32 H 5.559253 5.492102 6.269268 7.036551 7.090116 33 H 3.050289 3.544686 3.919467 3.900475 3.445957 34 H 3.196755 3.609168 4.993500 5.876992 5.634914 35 H 2.758507 4.040208 4.998739 5.055819 4.099579 36 H 7.296778 8.316044 9.604889 10.031241 9.209538 37 H 8.304552 9.118239 10.487070 11.128991 10.480189 38 H 10.013696 10.597167 11.981345 12.807199 12.337563 39 H 8.131734 8.174300 9.461570 10.592656 10.567064 40 H 5.898153 6.137389 7.480406 8.486079 8.320233 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752841 3.993141 4.928734 4.988021 4.059296 45 H 3.461363 4.469109 5.690042 6.121691 5.431060 46 H 3.332402 3.678414 4.770584 5.476002 5.248162 47 H 4.010128 4.742968 5.666638 5.989801 5.425329 48 H 2.668724 3.205888 3.956599 4.270772 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399130 0.000000 33 H 2.983699 4.162756 0.000000 34 H 4.434744 5.026435 4.940800 0.000000 35 H 2.823936 7.125608 4.717491 3.490639 0.000000 36 H 7.846061 8.836556 8.537589 5.235120 5.212420 37 H 9.101540 8.416493 9.218551 5.621951 6.806310 38 H 10.990889 9.139047 10.837221 6.998902 8.928227 39 H 9.422362 7.415715 9.463963 4.995824 8.072153 40 H 7.124657 6.526370 7.564030 2.752187 5.623870 41 H 3.367027 5.154316 4.127973 3.169632 4.522687 42 H 3.386795 7.794869 4.662466 6.930415 6.063092 43 H 2.135611 7.882619 3.961377 6.556480 4.572285 44 H 2.821866 5.161065 2.695774 3.633812 2.562410 45 H 4.113928 4.605666 3.796521 2.540022 3.070405 46 H 4.258875 7.390199 6.180687 2.647536 3.061409 47 H 4.432538 8.586691 6.758133 3.888610 2.512406 48 H 3.076589 7.833223 5.640902 3.742595 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726901 2.457344 0.000000 39 H 6.291904 4.957375 4.303540 0.000000 40 H 4.747525 4.298136 4.956574 2.472076 0.000000 41 H 8.219123 8.789850 10.064656 7.332318 5.455037 42 H 11.095165 12.212060 13.878556 11.571068 9.507489 43 H 9.719628 11.124166 13.085641 11.528964 9.238514 44 H 5.985599 7.000120 8.945277 8.242343 6.075984 45 H 4.836519 5.447487 7.241178 6.598950 4.561470 46 H 5.816582 6.899031 8.475628 6.380665 4.040597 47 H 5.393009 7.007434 8.908435 7.556057 5.157861 48 H 6.714287 8.125813 9.936715 8.085660 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984980 4.539075 0.000000 45 H 4.538472 7.176861 6.087653 1.771928 0.000000 46 H 3.518047 6.435853 6.082574 4.762064 4.411484 47 H 4.911864 6.909225 6.005726 4.906639 4.853125 48 H 3.563934 5.171982 4.573545 4.424019 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719103766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294539694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000158 -0.000046 0.000027 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3661 3591. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000341 0.000001957 0.000001319 2 9 0.000000504 0.000001948 0.000001224 3 9 -0.000001638 -0.000000544 -0.000000626 4 8 -0.000000548 -0.000000230 -0.000000718 5 7 0.000002073 -0.000000443 -0.000000051 6 7 0.000001748 -0.000001610 0.000000209 7 7 0.000001717 -0.000001608 -0.000000583 8 7 -0.000000377 0.000000404 0.000000224 9 7 -0.000000112 -0.000003039 -0.000002052 10 6 0.000001717 -0.000001769 -0.000000913 11 6 0.000002056 0.000000182 -0.000000151 12 6 0.000000957 0.000000451 0.000000337 13 6 0.000000213 -0.000000059 0.000000550 14 6 -0.000000482 0.000001284 0.000000650 15 6 -0.000001750 0.000001235 0.000000430 16 6 -0.000000231 0.000001080 0.000000529 17 6 0.000000096 0.000001275 0.000001017 18 6 -0.000000075 0.000000399 0.000000250 19 6 -0.000000048 -0.000002573 -0.000001561 20 6 -0.000000086 -0.000000286 -0.000000247 21 6 0.000000532 -0.000000435 0.000000212 22 6 0.000000296 -0.000000977 -0.000000626 23 6 -0.000000024 -0.000001759 -0.000001304 24 6 -0.000000615 -0.000001691 -0.000001128 25 6 -0.000000373 -0.000000998 -0.000000729 26 6 -0.000000319 0.000000635 0.000000137 27 6 -0.000000985 -0.000000016 -0.000000059 28 6 -0.000000859 -0.000000037 -0.000000426 29 6 -0.000000869 0.000000770 0.000000327 30 6 -0.000000418 0.000001355 0.000000856 31 6 -0.000000120 0.000001086 0.000000815 32 1 0.000002189 -0.000002501 -0.000000999 33 1 0.000001818 -0.000000046 0.000000434 34 1 -0.000000826 -0.000000161 -0.000000413 35 1 -0.000000193 0.000001761 0.000001101 36 1 0.000000376 0.000001507 0.000001069 37 1 0.000000942 0.000000172 0.000000346 38 1 0.000000854 -0.000001091 -0.000000483 39 1 -0.000001016 -0.000002261 -0.000001662 40 1 -0.000000958 -0.000000979 -0.000000820 41 1 -0.000001089 -0.000000569 -0.000000615 42 1 -0.000000956 0.000000789 0.000000216 43 1 -0.000000090 0.000001871 0.000001169 44 1 0.000001269 0.000000945 0.000000984 45 1 0.000001310 0.000000207 0.000000445 46 1 -0.000002033 0.000000869 0.000000077 47 1 -0.000001982 0.000001976 0.000000792 48 1 -0.000001937 0.000001523 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000802 RMS 0.000000127 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -1.57D-09 DEPred=-1.64D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 4.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00090 0.00137 0.00267 0.00356 0.00617 Eigenvalues --- 0.00850 0.00989 0.01318 0.01481 0.01637 Eigenvalues --- 0.01771 0.01850 0.01920 0.01986 0.02087 Eigenvalues --- 0.02109 0.02136 0.02153 0.02173 0.02203 Eigenvalues --- 0.02212 0.02220 0.02240 0.02247 0.02265 Eigenvalues --- 0.02302 0.02404 0.02475 0.02536 0.02719 Eigenvalues --- 0.02851 0.03089 0.03457 0.04126 0.04697 Eigenvalues --- 0.04889 0.05009 0.05423 0.05582 0.05727 Eigenvalues --- 0.05875 0.06249 0.06422 0.06658 0.07766 Eigenvalues --- 0.07919 0.08491 0.08936 0.09154 0.12272 Eigenvalues --- 0.12979 0.14179 0.14587 0.14718 0.15282 Eigenvalues --- 0.15464 0.15579 0.15674 0.15841 0.15974 Eigenvalues --- 0.16004 0.16043 0.16138 0.16377 0.17602 Eigenvalues --- 0.18867 0.19552 0.19905 0.20308 0.21911 Eigenvalues --- 0.21995 0.22287 0.22619 0.22976 0.23319 Eigenvalues --- 0.23725 0.23959 0.24427 0.24514 0.24923 Eigenvalues --- 0.25131 0.25221 0.25502 0.25999 0.27641 Eigenvalues --- 0.28426 0.29851 0.30337 0.30819 0.32318 Eigenvalues --- 0.32371 0.33039 0.33520 0.34369 0.34551 Eigenvalues --- 0.34696 0.34872 0.35026 0.35288 0.35401 Eigenvalues --- 0.35501 0.35513 0.35575 0.35600 0.35701 Eigenvalues --- 0.35780 0.36124 0.36254 0.36385 0.37224 Eigenvalues --- 0.38322 0.38988 0.40511 0.42044 0.42812 Eigenvalues --- 0.43042 0.43908 0.44079 0.45656 0.45957 Eigenvalues --- 0.46536 0.46885 0.47255 0.47455 0.47851 Eigenvalues --- 0.48133 0.49197 0.50506 0.51694 0.52338 Eigenvalues --- 0.53450 0.53647 0.55654 0.57229 0.59231 Eigenvalues --- 0.65155 0.68747 1.27436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-8.18026054D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22783 0.01274 0.24905 0.59092 -0.08054 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86968 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13099 0.00000 0.00000 0.00000 0.00000 -2.13099 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00713 0.00000 0.00000 0.00000 -0.00001 1.00712 D55 3.10357 0.00000 0.00000 0.00000 -0.00001 3.10356 D56 -1.08915 0.00000 0.00000 0.00000 -0.00001 -1.08915 D57 -1.13146 0.00000 0.00000 0.00000 -0.00001 -1.13147 D58 0.96498 0.00000 0.00000 0.00000 -0.00001 0.96497 D59 3.05545 0.00000 0.00000 0.00000 -0.00001 3.05544 D60 3.08510 0.00000 0.00000 0.00000 -0.00001 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 -0.00001 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 -0.00001 0.98882 D63 2.36968 0.00000 0.00000 -0.00001 -0.00001 2.36968 D64 -0.78753 0.00000 0.00000 0.00000 0.00000 -0.78753 D65 -1.76454 0.00000 0.00000 -0.00001 -0.00001 -1.76454 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 -0.00001 -0.00001 0.30965 D68 -2.84756 0.00000 0.00000 0.00000 0.00000 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02724 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02209 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.219608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927862 6.677462 2 9 0 -2.006627 10.812456 2.835605 3 9 0 2.412495 9.468876 0.000271 4 8 0 1.072995 8.393395 4.471688 5 7 0 1.117138 11.170054 5.084232 6 7 0 2.152186 10.906938 5.913891 7 7 0 2.698837 12.551839 4.461760 8 7 0 -0.511449 7.358166 6.486299 9 7 0 3.789855 4.281573 11.978335 10 6 0 3.071493 11.760093 5.502115 11 6 0 1.463192 12.146034 4.227233 12 6 0 -0.104857 10.396224 5.145464 13 6 0 -0.064424 9.169052 4.193658 14 6 0 -1.365217 8.319593 4.372329 15 6 0 -1.373920 7.104415 3.433670 16 6 0 -1.499465 7.859422 5.800516 17 6 0 -2.209282 7.235696 8.040672 18 6 0 -0.890993 7.007044 7.765399 19 6 0 2.997839 4.743934 11.268246 20 6 0 0.109624 6.428802 8.681400 21 6 0 -0.108411 6.398262 10.064242 22 6 0 0.832818 5.843356 10.916331 23 6 0 2.017462 5.315881 10.389506 24 6 0 2.251190 5.348611 9.010401 25 6 0 1.300490 5.902347 8.167271 26 6 0 0.062708 9.652302 2.751561 27 6 0 1.188247 9.325193 1.997432 28 6 0 1.313645 9.799295 0.701836 29 6 0 0.353456 10.599912 0.105918 30 6 0 -0.775099 10.932392 0.846875 31 6 0 -0.898897 10.457699 2.141350 32 1 0 4.042811 11.817536 5.972713 33 1 0 0.793173 12.525544 3.469293 34 1 0 0.904154 7.946044 5.320587 35 1 0 -2.219745 8.957267 4.136013 36 1 0 -2.757808 7.022108 8.945893 37 1 0 -1.011555 6.825387 10.485912 38 1 0 0.658241 5.825190 11.985885 39 1 0 3.169848 4.940054 8.605229 40 1 0 1.475259 5.923979 7.098109 41 1 0 1.961443 8.705067 2.430496 42 1 0 0.486021 10.953342 -0.909342 43 1 0 -1.558331 11.555700 0.432440 44 1 0 -0.946319 11.045119 4.900995 45 1 0 -0.210028 10.061574 6.177804 46 1 0 -0.494868 6.482321 3.614805 47 1 0 -2.270633 6.503218 3.600055 48 1 0 -1.365151 7.426839 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649053 4.244137 4.790041 0.000000 5 N 5.471986 3.865502 5.515308 2.843765 0.000000 6 N 5.994154 5.174988 6.091526 3.092329 1.352365 7 N 7.660705 5.273635 5.430611 4.464988 2.190564 8 N 2.553177 5.243590 7.421126 2.764203 4.375909 9 N 9.348823 12.642829 13.125518 8.979874 10.105604 10 C 7.269411 5.813398 5.996185 4.048509 2.083813 11 C 6.607071 3.969220 5.092697 3.780782 1.344149 12 C 4.096418 3.020832 5.802590 2.419222 1.447699 13 C 4.035570 2.883962 4.879500 1.404517 2.488618 14 C 2.848939 2.997881 5.891252 2.441351 3.846299 15 C 3.717708 3.808880 5.631682 2.954039 5.045706 16 C 1.733227 4.215248 7.178900 2.944225 4.280182 17 C 1.717993 6.318781 9.539180 4.985103 5.940099 18 C 2.539594 6.326821 8.790384 4.077713 5.343397 19 C 8.191562 11.531742 12.232537 7.950898 9.114499 20 C 3.986054 7.607119 9.481944 4.744405 6.036073 21 C 4.704280 8.679949 10.819757 6.054166 7.005174 22 C 6.078595 9.902148 11.610346 6.934969 7.903665 23 C 6.760583 10.171876 11.195518 6.736741 7.951595 24 C 6.292508 9.279585 9.908836 5.590953 7.112670 25 C 4.975487 7.966985 8.980900 4.462556 6.106348 26 C 5.265278 2.373851 3.622808 2.358891 2.976030 27 C 6.429403 3.622389 2.346930 2.646408 3.596791 28 C 7.599784 4.074760 1.344932 4.030664 4.595976 29 C 7.843670 3.614742 2.351605 4.944331 5.068717 30 C 6.923987 2.342242 3.608237 4.795960 4.646745 31 C 5.600111 1.354588 4.065379 3.685130 3.637636 32 H 8.070162 6.888202 6.621495 4.774686 3.125411 33 H 6.765013 3.342919 4.898932 4.261192 2.133152 34 H 4.126560 4.781642 5.735841 0.974299 3.239671 35 H 2.848932 2.275567 6.230871 3.357495 4.114649 36 H 2.453862 7.229566 10.618044 6.047644 6.865354 37 H 4.432323 8.684128 11.342875 6.555523 7.251594 38 H 6.777274 10.756484 12.649458 7.951782 8.741336 39 H 7.114969 9.724688 9.753415 5.780009 7.444725 40 H 4.914974 7.361363 7.988992 3.627383 5.630741 41 H 6.571630 4.511184 2.587053 2.247876 3.719050 42 H 8.877839 4.500863 2.596602 5.987767 6.030605 43 H 7.363389 2.555110 4.506558 5.765377 5.380151 44 H 4.130573 2.333286 6.146810 3.360591 2.075340 45 H 3.542143 3.868059 6.737272 2.709207 2.045971 46 H 4.208282 4.652165 5.516985 2.616228 5.170360 47 H 3.467235 4.384474 6.609483 3.938574 5.954757 48 H 4.613248 3.474531 4.914450 3.348401 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473967 6.432645 0.000000 9 N 9.129890 11.228824 7.624244 0.000000 10 C 1.320060 1.359438 5.760473 9.918957 0.000000 11 C 2.203381 1.321552 5.650333 11.284621 2.088278 12 C 2.438350 3.602058 3.345587 9.962221 3.475131 13 C 3.300426 4.376156 2.955561 9.967151 4.273117 14 C 4.630647 5.868256 2.474294 10.036518 5.726940 15 C 5.748400 6.878862 3.182262 10.375177 6.761324 16 C 4.757600 6.437141 1.302970 8.885008 6.016472 17 C 6.084703 8.072150 2.305148 7.760262 7.402771 18 C 5.281874 7.385503 1.379651 6.862023 6.589022 19 C 8.207732 10.362482 6.482001 1.159868 9.081860 20 C 5.646668 7.874069 2.463315 5.387436 6.877731 21 C 6.531758 8.782650 3.726329 4.831212 7.724896 22 C 7.239129 9.494591 4.871025 3.508716 8.326654 23 C 7.163044 9.378781 5.079503 2.595293 8.156313 24 C 6.363424 8.530944 4.247538 3.509230 7.354458 25 C 5.554191 7.739634 2.868484 4.831982 6.674780 26 C 3.992539 4.275661 4.420519 11.307949 4.589240 27 C 4.332407 4.331978 5.187301 11.481502 4.664564 28 C 5.394029 4.861305 6.538355 12.795948 5.475166 29 C 6.087878 5.318289 7.208762 13.881085 6.152454 30 C 5.851863 5.268609 6.681894 13.747057 6.095295 31 C 4.872678 4.765859 5.351243 12.525781 5.362365 32 H 2.099312 2.151382 6.394610 9.639617 1.080842 33 H 3.231543 2.148776 6.124227 12.220759 3.147861 34 H 3.267489 5.017152 1.925725 8.129036 4.390589 35 H 5.106452 6.100779 3.316511 10.930664 6.141601 36 H 6.956506 8.969969 3.347935 7.718687 8.263707 37 H 6.897224 9.102179 4.065817 5.634878 8.115469 38 H 8.057613 10.296809 5.827833 3.491392 9.115159 39 H 6.624397 8.679254 4.887645 3.492256 7.493458 40 H 5.166282 7.237126 2.525512 5.645481 6.257425 41 H 4.125368 4.412192 4.937498 10.680432 4.472162 42 H 7.023871 6.024988 8.283462 14.883549 6.960050 43 H 6.650950 5.945687 7.440730 14.656865 6.868672 44 H 3.262788 3.968663 4.036820 10.875000 4.124966 45 H 2.522766 4.196156 2.737597 9.113376 3.756315 46 H 5.645346 6.910581 3.002143 9.651465 6.643474 47 H 6.656419 7.875530 3.486555 10.576426 7.732456 48 H 6.074523 6.861005 4.184776 11.331416 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760525 2.549243 1.563830 0.000000 15 C 5.839253 3.921322 2.560290 1.535518 0.000000 16 C 5.443124 2.968062 2.521203 1.506485 2.487520 17 C 7.220858 4.774911 4.810176 3.917144 4.683965 18 C 6.668585 4.355296 4.256151 3.668868 4.359653 19 C 10.330638 8.891769 8.888696 8.909280 9.277108 20 C 7.372821 5.318767 5.261092 4.931363 5.495091 21 C 8.341312 6.338619 6.491761 6.137503 6.787094 22 C 9.212228 7.410178 7.553782 7.333966 7.902542 23 C 9.215846 7.603559 7.587470 7.528029 7.942543 24 C 8.348927 6.779903 6.569539 6.589145 6.879258 25 C 7.384714 5.594752 5.322025 5.229785 5.568161 26 C 3.218333 2.512424 1.526217 2.538104 3.003481 27 C 3.606210 3.567819 2.533175 3.629262 3.682300 28 C 4.237685 4.702585 3.806455 4.778947 4.684901 29 C 4.539521 5.064442 4.351047 5.133805 5.126038 30 C 4.231985 4.383443 3.849076 4.427616 4.658702 31 C 3.575031 3.107890 2.562992 3.125095 3.624949 32 H 3.131939 4.461795 5.200854 6.636535 7.615853 33 H 1.080476 2.854823 3.539240 4.812914 5.838339 34 H 4.375827 2.655589 1.924541 2.487725 3.075454 35 H 4.872431 2.749972 2.166468 1.092105 2.154476 36 H 8.144766 5.732894 5.869193 4.953813 5.683883 37 H 8.579320 6.487940 6.781024 6.303461 7.067056 38 H 10.039805 8.262446 8.510138 8.263332 8.882931 39 H 8.602654 7.243166 6.914252 7.064385 7.216322 40 H 6.852447 5.129382 4.619193 4.608377 4.789505 41 H 3.913665 3.807973 2.725466 3.871172 3.833158 42 H 5.363001 6.109025 5.433902 6.185448 6.093880 43 H 4.886569 5.066515 4.698363 5.102196 5.371715 44 H 2.733443 1.090361 2.190364 2.807749 4.226705 45 H 3.308983 1.090311 2.180512 2.762010 4.198774 46 H 6.023846 4.220624 2.781884 2.169544 1.092037 47 H 6.795305 4.715334 3.510896 2.171498 1.092344 48 H 5.800463 4.242359 2.824891 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734862 6.613639 5.702160 0.000000 20 C 3.596573 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034763 2.503543 3.719572 1.400258 22 C 5.972908 4.411620 3.775456 2.453546 2.420882 23 C 6.316424 5.202699 4.266742 1.435425 2.792144 24 C 5.538497 4.939359 3.764804 2.453769 2.421024 25 C 4.155890 3.756640 2.486857 3.720075 1.399873 26 C 3.866643 6.243126 5.748522 10.258704 6.749530 27 C 4.882184 7.240853 6.554883 10.498121 7.363962 28 C 6.137852 8.534727 7.908919 11.833943 8.745475 29 C 6.585746 8.991435 8.551316 12.879550 9.539209 30 C 5.874215 8.214205 7.955360 12.693977 9.079914 31 C 4.527827 6.848387 6.598257 11.451283 7.747346 32 H 6.812719 8.022367 7.120181 8.897780 7.200375 33 H 5.697674 7.608859 7.193524 11.235555 8.050066 34 H 2.452594 4.194870 3.175119 7.071893 3.772051 35 H 2.120056 4.267350 4.329133 9.790001 5.699091 36 H 3.489688 1.079781 2.208799 6.611420 2.940092 37 H 4.822886 2.753562 2.729236 4.584728 2.161154 38 H 6.859489 5.077097 4.648592 2.675414 3.403667 39 H 6.179936 5.875690 4.633378 2.675764 3.403989 40 H 3.778713 4.023042 2.686532 4.593561 2.150957 41 H 4.904084 7.143394 6.283380 9.740150 6.905391 42 H 7.650927 10.059239 9.629151 13.898188 10.611101 43 H 6.517835 8.773332 8.654934 13.585784 9.854567 44 H 3.356154 5.095522 4.951153 9.787911 6.059444 45 H 2.579625 3.931015 3.509177 8.029963 4.423483 46 H 2.771815 4.805735 4.202342 8.590469 5.102810 47 H 2.697409 4.501041 4.416711 9.468528 5.611705 48 H 3.440362 5.716470 5.412473 10.249639 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789277 2.426751 1.399154 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005833 9.042379 8.997990 7.904700 6.702551 27 C 8.678806 9.581037 9.337510 8.131715 7.056585 28 C 10.062003 10.964330 10.698005 9.472055 8.421348 29 C 10.818290 11.820306 11.680843 10.510346 9.378135 30 C 10.293816 11.396386 11.419519 10.343123 9.121273 31 C 8.937343 10.064357 10.147686 9.121934 7.867672 32 H 7.958755 8.392511 8.116749 7.367797 6.879380 33 H 9.047088 10.005578 10.068142 9.183576 8.136038 34 H 5.091481 5.978188 5.818175 4.709128 3.526669 35 H 6.793389 8.061470 8.385690 7.534674 6.162438 36 H 2.942651 4.262004 5.272423 5.281554 4.281344 37 H 1.084394 2.133391 3.385683 3.873436 3.402007 38 H 2.146830 1.083860 2.157616 3.408536 3.873015 39 H 3.873251 3.408644 2.157055 1.083982 2.147630 40 H 3.395718 3.872732 3.390732 2.142424 1.083568 41 H 8.238916 9.026217 8.650756 7.392219 6.418933 42 H 11.896287 12.887155 12.719679 11.529533 10.419252 43 H 11.021481 12.176224 12.282704 11.252636 9.998043 44 H 6.996748 8.149106 8.469470 7.717608 6.493444 45 H 5.341777 6.429193 6.724712 6.024385 4.851682 46 H 6.461552 7.448712 7.319082 6.159431 4.927944 47 H 6.817032 7.974629 8.117523 7.145057 5.828673 48 H 7.844092 8.946232 8.938047 7.824660 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492100 6.269273 7.036564 7.090131 33 H 3.050285 3.544672 3.919457 3.900475 3.445967 34 H 3.196755 3.609172 4.993504 5.876994 5.634915 35 H 2.758509 4.040211 4.998742 5.055820 4.099579 36 H 7.296779 8.316049 9.604893 10.031242 9.209536 37 H 8.304558 9.118248 10.487079 11.128997 10.480193 38 H 10.013700 10.597175 11.981353 12.807204 12.337565 39 H 8.131730 8.174299 9.461571 10.592655 10.567060 40 H 5.898150 6.137388 7.480407 8.486078 8.320230 41 H 2.146050 1.081634 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993143 4.928737 4.988025 4.059300 45 H 3.461363 4.469109 5.690044 6.121693 5.431062 46 H 3.332396 3.678409 4.770578 5.475993 5.248152 47 H 4.010131 4.742973 5.666642 5.989803 5.425329 48 H 2.668729 3.205897 3.956606 4.270772 3.875385 31 32 33 34 35 31 C 0.000000 32 H 6.399138 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434743 5.026419 4.940792 0.000000 35 H 2.823936 7.125603 4.717498 3.490635 0.000000 36 H 7.846059 8.836535 8.537589 5.235119 5.212418 37 H 9.101544 8.416480 9.218557 5.621957 6.806310 38 H 10.990890 9.139024 10.837218 6.998906 8.928225 39 H 9.422357 7.415656 9.463936 4.995820 8.072150 40 H 7.124653 6.526319 7.564007 2.752179 5.623869 41 H 3.367027 5.154305 4.127953 3.169638 4.522691 42 H 3.386795 7.794887 4.662467 6.930418 6.063092 43 H 2.135611 7.882638 3.961394 6.556480 4.572283 44 H 2.821870 5.161068 2.695786 3.633809 2.562409 45 H 4.113929 4.605660 3.796524 2.540018 3.070402 46 H 4.258866 7.390182 6.180677 2.647535 3.061408 47 H 4.432539 8.586679 6.758137 3.888605 2.512408 48 H 3.076586 7.833222 5.640905 3.742601 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726897 2.457342 0.000000 39 H 6.291909 4.957376 4.303542 0.000000 40 H 4.747532 4.298138 4.956575 2.472074 0.000000 41 H 8.219130 8.789861 10.064666 7.332319 5.455038 42 H 11.095165 12.212066 13.878561 11.571068 9.507489 43 H 9.719624 11.124169 13.085642 11.528960 9.238511 44 H 5.985592 7.000121 8.945274 8.242329 6.075970 45 H 4.836512 5.447490 7.241177 6.598933 4.561452 46 H 5.816595 6.899042 8.475639 6.380679 4.040613 47 H 5.393011 7.007432 8.908432 7.556062 5.157868 48 H 6.714291 8.125818 9.936722 8.085673 5.700162 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984984 4.539079 0.000000 45 H 4.538471 7.176864 6.087655 1.771927 0.000000 46 H 3.518047 6.435843 6.082563 4.762061 4.411480 47 H 4.911871 6.909226 6.005724 4.906640 4.853120 48 H 3.563948 5.171981 4.573538 4.424020 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724512612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299948399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000003 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3663 3556. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 0.000001600 0.000000769 2 9 0.000000435 0.000001797 0.000001048 3 9 -0.000001346 -0.000000694 -0.000000836 4 8 -0.000000547 -0.000000031 -0.000000940 5 7 0.000001689 -0.000000090 -0.000000229 6 7 0.000002051 -0.000001477 -0.000000107 7 7 0.000002044 -0.000001167 -0.000000311 8 7 -0.000000737 0.000000467 0.000000185 9 7 0.000000319 -0.000003149 -0.000001878 10 6 0.000001824 -0.000001733 -0.000000772 11 6 0.000001918 -0.000000370 0.000000026 12 6 0.000000881 -0.000000210 0.000000449 13 6 -0.000000529 0.000000591 0.000000230 14 6 -0.000000723 0.000001113 0.000000658 15 6 -0.000001407 0.000001317 0.000000658 16 6 -0.000000214 0.000001708 0.000000199 17 6 0.000000294 0.000001528 0.000000761 18 6 0.000000096 0.000000086 0.000000668 19 6 -0.000001006 -0.000002513 -0.000001935 20 6 0.000000069 -0.000000436 -0.000000039 21 6 0.000000442 -0.000000383 -0.000000499 22 6 0.000001506 -0.000001408 -0.000000604 23 6 0.000000036 -0.000001542 -0.000001029 24 6 -0.000000463 -0.000001822 -0.000000479 25 6 -0.000000922 -0.000000892 -0.000000611 26 6 -0.000000493 0.000000326 0.000000387 27 6 -0.000000996 -0.000000023 -0.000000107 28 6 -0.000001248 0.000000133 0.000000027 29 6 -0.000000803 0.000000636 0.000000276 30 6 -0.000000432 0.000001323 0.000000889 31 6 -0.000000049 0.000001312 0.000001183 32 1 0.000002294 -0.000002468 -0.000001038 33 1 0.000001755 -0.000000140 0.000000357 34 1 -0.000000496 -0.000000393 -0.000000229 35 1 -0.000000165 0.000001908 0.000000998 36 1 0.000000523 0.000001510 0.000001065 37 1 0.000000864 0.000000269 0.000000211 38 1 0.000000997 -0.000001094 -0.000000621 39 1 -0.000001209 -0.000002194 -0.000001505 40 1 -0.000001136 -0.000000938 -0.000000892 41 1 -0.000000996 -0.000000739 -0.000000592 42 1 -0.000000975 0.000000829 0.000000227 43 1 -0.000000031 0.000001907 0.000001189 44 1 0.000001532 0.000001138 0.000000714 45 1 0.000001272 0.000000223 0.000000623 46 1 -0.000002146 0.000000753 0.000000003 47 1 -0.000002122 0.000001856 0.000000764 48 1 -0.000001928 0.000001575 0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000795 RMS 0.000000182 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -2.27D-11 DEPred=-1.22D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00258 0.00434 0.00597 0.00656 Eigenvalues --- 0.00832 0.01073 0.01321 0.01530 0.01691 Eigenvalues --- 0.01750 0.01873 0.01957 0.02014 0.02061 Eigenvalues --- 0.02129 0.02151 0.02170 0.02176 0.02197 Eigenvalues --- 0.02214 0.02226 0.02240 0.02257 0.02310 Eigenvalues --- 0.02335 0.02414 0.02512 0.02655 0.02758 Eigenvalues --- 0.02948 0.03121 0.04027 0.04444 0.04518 Eigenvalues --- 0.04930 0.05173 0.05293 0.05474 0.05551 Eigenvalues --- 0.05746 0.06052 0.06298 0.06687 0.07247 Eigenvalues --- 0.07714 0.08089 0.08984 0.09206 0.12377 Eigenvalues --- 0.13673 0.14109 0.14525 0.15034 0.15174 Eigenvalues --- 0.15287 0.15740 0.15835 0.15905 0.15965 Eigenvalues --- 0.16020 0.16059 0.16072 0.16319 0.18181 Eigenvalues --- 0.18242 0.18658 0.19776 0.20340 0.21436 Eigenvalues --- 0.21897 0.22205 0.22492 0.22913 0.23367 Eigenvalues --- 0.23670 0.24017 0.24408 0.24740 0.24788 Eigenvalues --- 0.25237 0.25432 0.25810 0.26113 0.28175 Eigenvalues --- 0.28546 0.29503 0.30820 0.31189 0.31440 Eigenvalues --- 0.32675 0.33274 0.34186 0.34450 0.34561 Eigenvalues --- 0.34617 0.34885 0.35160 0.35273 0.35373 Eigenvalues --- 0.35495 0.35524 0.35557 0.35643 0.35667 Eigenvalues --- 0.35682 0.36029 0.36161 0.36850 0.37816 Eigenvalues --- 0.38300 0.40257 0.40785 0.41770 0.42842 Eigenvalues --- 0.43031 0.43742 0.44167 0.45372 0.45875 Eigenvalues --- 0.46331 0.46682 0.47299 0.47724 0.48140 Eigenvalues --- 0.48581 0.49250 0.50105 0.51091 0.51620 Eigenvalues --- 0.53069 0.53396 0.55313 0.55798 0.59833 Eigenvalues --- 0.64408 0.66388 1.28272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-1.80114152D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08315 0.29232 0.01456 0.19373 0.41623 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.318095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927857 6.677459 2 9 0 -2.006626 10.812458 2.835605 3 9 0 2.412497 9.468872 0.000274 4 8 0 1.072995 8.393395 4.471686 5 7 0 1.117137 11.170058 5.084227 6 7 0 2.152191 10.906943 5.913880 7 7 0 2.698826 12.551854 4.461754 8 7 0 -0.511447 7.358169 6.486301 9 7 0 3.789850 4.281559 11.978335 10 6 0 3.071492 11.760104 5.502102 11 6 0 1.463182 12.146044 4.227231 12 6 0 -0.104855 10.396225 5.145464 13 6 0 -0.064425 9.169052 4.193658 14 6 0 -1.365216 8.319593 4.372330 15 6 0 -1.373917 7.104413 3.433674 16 6 0 -1.499463 7.859424 5.800517 17 6 0 -2.209281 7.235694 8.040671 18 6 0 -0.890992 7.007045 7.765400 19 6 0 2.997834 4.743922 11.268248 20 6 0 0.109625 6.428801 8.681402 21 6 0 -0.108409 6.398265 10.064244 22 6 0 0.832820 5.843357 10.916333 23 6 0 2.017460 5.315874 10.389509 24 6 0 2.251186 5.348601 9.010404 25 6 0 1.300488 5.902340 8.167274 26 6 0 0.062707 9.652301 2.751561 27 6 0 1.188246 9.325192 1.997434 28 6 0 1.313646 9.799293 0.701839 29 6 0 0.353459 10.599912 0.105919 30 6 0 -0.775095 10.932394 0.846876 31 6 0 -0.898895 10.457701 2.141352 32 1 0 4.042812 11.817550 5.972695 33 1 0 0.793158 12.525552 3.469294 34 1 0 0.904155 7.946044 5.320585 35 1 0 -2.219744 8.957266 4.136011 36 1 0 -2.757808 7.022105 8.945892 37 1 0 -1.011550 6.825396 10.485914 38 1 0 0.658244 5.825195 11.985888 39 1 0 3.169841 4.940039 8.605232 40 1 0 1.475255 5.923969 7.098111 41 1 0 1.961441 8.705063 2.430497 42 1 0 0.486026 10.953343 -0.909339 43 1 0 -1.558326 11.555704 0.432441 44 1 0 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6.318783 9.539177 4.985104 5.940104 18 C 2.539595 6.326823 8.790382 4.077716 5.343403 19 C 8.191564 11.531749 12.232539 7.950907 9.114514 20 C 3.986055 7.607123 9.481943 4.744410 6.036080 21 C 4.704282 8.679951 10.819754 6.054169 7.005179 22 C 6.078598 9.902151 11.610344 6.934973 7.903673 23 C 6.760585 10.171882 11.195519 6.736748 7.951608 24 C 6.292508 9.279593 9.908839 5.590963 7.112685 25 C 4.975487 7.966992 8.980902 4.462564 6.106361 26 C 5.265277 2.373851 3.622808 2.358889 2.976027 27 C 6.429401 3.622389 2.346930 2.646403 3.596788 28 C 7.599782 4.074760 1.344933 4.030659 4.595970 29 C 7.843670 3.614742 2.351606 4.944327 5.068710 30 C 6.923988 2.342241 3.608237 4.795957 4.646738 31 C 5.600112 1.354588 4.065380 3.685128 3.637631 32 H 8.070173 6.888196 6.621482 4.774691 3.125411 33 H 6.765011 3.342909 4.898944 4.261199 2.133151 34 H 4.126560 4.781642 5.735835 0.974299 3.239675 35 H 2.848932 2.275569 6.230869 3.357493 4.114650 36 H 2.453863 7.229568 10.618041 6.047645 6.865360 37 H 4.432325 8.684128 11.342870 6.555523 7.251594 38 H 6.777276 10.756487 12.649455 7.951786 8.741342 39 H 7.114969 9.724697 9.753420 5.780020 7.444744 40 H 4.914972 7.361371 7.988995 3.627394 5.630757 41 H 6.571626 4.511184 2.587052 2.247871 3.719050 42 H 8.877839 4.500863 2.596602 5.987763 6.030598 43 H 7.363392 2.555110 4.506558 5.765375 5.380143 44 H 4.130577 2.333286 6.146809 3.360591 2.075338 45 H 3.542150 3.868062 6.737270 2.709208 2.045972 46 H 4.208276 4.652172 5.516987 2.616227 5.170363 47 H 3.467230 4.384478 6.609480 3.938572 5.954758 48 H 4.613245 3.474538 4.914445 3.348393 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473973 6.432652 0.000000 9 N 9.129910 11.228852 7.624246 0.000000 10 C 1.320060 1.359439 5.760480 9.918985 0.000000 11 C 2.203381 1.321552 5.650337 11.284641 2.088278 12 C 2.438351 3.602059 3.345586 9.962229 3.475131 13 C 3.300426 4.376160 2.955561 9.967157 4.273119 14 C 4.630649 5.868259 2.474294 10.036520 5.726943 15 C 5.748400 6.878866 3.182260 10.375174 6.761325 16 C 4.757605 6.437144 1.302971 8.885010 6.016476 17 C 6.084714 8.072157 2.305148 7.760264 7.402782 18 C 5.281884 7.385512 1.379651 6.862024 6.589034 19 C 8.207753 10.362509 6.482003 1.159868 9.081888 20 C 5.646681 7.874082 2.463316 5.387437 6.877746 21 C 6.531769 8.782660 3.726329 4.831213 7.724909 22 C 7.239143 9.494604 4.871026 3.508716 8.326671 23 C 7.163062 9.378803 5.079505 2.595293 8.156336 24 C 6.363444 8.530970 4.247541 3.509228 7.354485 25 C 5.554209 7.739656 2.868487 4.831982 6.674803 26 C 3.992534 4.275662 4.420518 11.307954 4.589237 27 C 4.332399 4.331983 5.187298 11.481505 4.664559 28 C 5.394017 4.861304 6.538353 12.795951 5.475156 29 C 6.087866 5.318281 7.208761 13.881089 6.152442 30 C 5.851853 5.268598 6.681894 13.747062 6.095282 31 C 4.872671 4.765852 5.351243 12.525786 5.362357 32 H 2.099312 2.151382 6.394619 9.639651 1.080842 33 H 3.231543 2.148776 6.124228 12.220776 3.147861 34 H 3.267494 5.017163 1.925726 8.129042 4.390598 35 H 5.106455 6.100779 3.316512 10.930668 6.141603 36 H 6.956519 8.969976 3.347934 7.718687 8.263719 37 H 6.897230 9.102182 4.065815 5.634880 8.115476 38 H 8.057625 10.296820 5.827833 3.491393 9.115173 39 H 6.624420 8.679286 4.887649 3.492253 7.493489 40 H 5.166301 7.237151 2.525515 5.645481 6.257450 41 H 4.125362 4.412203 4.937494 10.680434 4.472163 42 H 7.023858 6.024978 8.283461 14.883552 6.960035 43 H 6.650940 5.945672 7.440731 14.656870 6.868658 44 H 3.262788 3.968659 4.036820 10.875008 4.124963 45 H 2.522769 4.196156 2.737597 9.113383 3.756317 46 H 5.645347 6.910590 3.002140 9.651459 6.643479 47 H 6.656421 7.875534 3.486556 10.576424 7.732458 48 H 6.074519 6.861005 4.184774 11.331411 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839256 3.921323 2.560290 1.535517 0.000000 16 C 5.443125 2.968061 2.521201 1.506484 2.487518 17 C 7.220862 4.774912 4.810176 3.917143 4.683961 18 C 6.668590 4.355298 4.256152 3.668868 4.359650 19 C 10.330658 8.891777 8.888702 8.909282 9.277105 20 C 7.372830 5.318770 5.261094 4.931364 5.495089 21 C 8.341317 6.338619 6.491762 6.137503 6.787092 22 C 9.212237 7.410181 7.553784 7.333968 7.902540 23 C 9.215862 7.603565 7.587476 7.528032 7.942540 24 C 8.348947 6.779911 6.569546 6.589149 6.879256 25 C 7.384731 5.594759 5.322031 5.229788 5.568158 26 C 3.218335 2.512423 1.526216 2.538103 3.003482 27 C 3.606216 3.567817 2.533173 3.629260 3.682299 28 C 4.237687 4.702582 3.806453 4.778945 4.684901 29 C 4.539517 5.064440 4.351045 5.133805 5.126041 30 C 4.231977 4.383441 3.849075 4.427617 4.658707 31 C 3.575025 3.107888 2.562991 3.125096 3.624953 32 H 3.131939 4.461796 5.200856 6.636538 7.615855 33 H 1.080476 2.854821 3.539243 4.812914 5.838342 34 H 4.375835 2.655589 1.924541 2.487723 3.075449 35 H 4.872430 2.749973 2.166467 1.092105 2.154476 36 H 8.144769 5.732896 5.869192 4.953812 5.683879 37 H 8.579319 6.487937 6.781021 6.303460 7.067054 38 H 10.039811 8.262447 8.510139 8.263333 8.882929 39 H 8.602679 7.243177 6.914261 7.064389 7.216319 40 H 6.852467 5.129391 4.619201 4.608380 4.789501 41 H 3.913676 3.807972 2.725464 3.871169 3.833153 42 H 5.362996 6.109023 5.433901 6.185448 6.093884 43 H 4.886558 5.066513 4.698362 5.102199 5.371722 44 H 2.733437 1.090361 2.190363 2.807751 4.226707 45 H 3.308982 1.090311 2.180513 2.762013 4.198776 46 H 6.023853 4.220626 2.781886 2.169545 1.092036 47 H 6.795307 4.715334 3.510895 2.171498 1.092344 48 H 5.800464 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702161 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034765 2.503544 3.719573 1.400258 22 C 5.972910 4.411622 3.775457 2.453546 2.420882 23 C 6.316427 5.202700 4.266743 1.435425 2.792145 24 C 5.538500 4.939359 3.764804 2.453769 2.421024 25 C 4.155893 3.756639 2.486857 3.720075 1.399873 26 C 3.866641 6.243125 5.748522 10.258709 6.749531 27 C 4.882181 7.240850 6.554881 10.498126 7.363962 28 C 6.137849 8.534724 7.908918 11.833946 8.745474 29 C 6.585745 8.991434 8.551316 12.879555 9.539210 30 C 5.874215 8.214205 7.955361 12.693982 9.079916 31 C 4.527827 6.848388 6.598258 11.451289 7.747349 32 H 6.812725 8.022381 7.120195 8.897813 7.200394 33 H 5.697671 7.608858 7.193526 11.235571 8.050072 34 H 2.452594 4.194872 3.175121 7.071901 3.772055 35 H 2.120056 4.267351 4.329135 9.790005 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753564 2.729235 4.584729 2.161153 38 H 6.859490 5.077100 4.648593 2.675414 3.403667 39 H 6.179939 5.875689 4.633379 2.675763 3.403989 40 H 3.778715 4.023040 2.686531 4.593561 2.150956 41 H 4.904080 7.143390 6.283377 9.740154 6.905390 42 H 7.650926 10.059239 9.629151 13.898192 10.611102 43 H 6.517836 8.773334 8.654936 13.585790 9.854570 44 H 3.356154 5.095525 4.951155 9.787918 6.059447 45 H 2.579627 3.931019 3.509180 8.029971 4.423487 46 H 2.771812 4.805729 4.202337 8.590463 5.102804 47 H 2.697410 4.501038 4.416710 9.468527 5.611705 48 H 3.440360 5.716467 5.412470 10.249635 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042380 8.997995 7.904707 6.702556 27 C 8.678804 9.581037 9.337513 8.131719 7.056588 28 C 10.062001 10.964330 10.698007 9.472059 8.421350 29 C 10.818289 11.820307 11.680846 10.510351 9.378138 30 C 10.293817 11.396388 11.419523 10.343128 9.121278 31 C 8.937344 10.064359 10.147690 9.121940 7.867677 32 H 7.958772 8.392532 8.116778 7.367828 6.879406 33 H 9.047089 10.005583 10.068155 9.183592 8.136052 34 H 5.091483 5.978192 5.818181 4.709137 3.526676 35 H 6.793391 8.061473 8.385694 7.534679 6.162441 36 H 2.942652 4.262006 5.272423 5.281552 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238913 9.026215 8.650758 7.392223 6.418935 42 H 11.896286 12.887155 12.719683 11.529537 10.419256 43 H 11.021482 12.176226 12.282708 11.252642 9.998049 44 H 6.996749 8.149108 8.469476 7.717616 6.493451 45 H 5.341777 6.429196 6.724718 6.024393 4.851689 46 H 6.461547 7.448707 7.319077 6.159426 4.927938 47 H 6.817033 7.974630 8.117522 7.145056 5.828671 48 H 7.844089 8.946229 8.938044 7.824656 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492094 6.269261 7.036549 7.090117 33 H 3.050290 3.544683 3.919465 3.900476 3.445961 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758507 4.040208 4.998740 5.055819 4.099580 36 H 7.296778 8.316046 9.604891 10.031241 9.209537 37 H 8.304555 9.118244 10.487074 11.128994 10.480190 38 H 10.013700 10.597173 11.981351 12.807204 12.337565 39 H 8.131738 8.174306 9.461577 10.592662 10.567068 40 H 5.898156 6.137393 7.480411 8.486083 8.320236 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993142 4.928736 4.988024 4.059299 45 H 3.461363 4.469108 5.690041 6.121692 5.431061 46 H 3.332400 3.678412 4.770583 5.475999 5.248160 47 H 4.010130 4.742971 5.666642 5.989804 5.425333 48 H 2.668728 3.205892 3.956604 4.270775 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399129 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434742 5.026427 4.940798 0.000000 35 H 2.823936 7.125605 4.717495 3.490635 0.000000 36 H 7.846059 8.836550 8.537588 5.235120 5.212419 37 H 9.101541 8.416491 9.218552 5.621957 6.806311 38 H 10.990891 9.139043 10.837221 6.998909 8.928227 39 H 9.422365 7.415692 9.463958 4.995829 8.072155 40 H 7.124660 6.526347 7.564024 2.752188 5.623872 41 H 3.367027 5.154303 4.127968 3.169633 4.522687 42 H 3.386795 7.794869 4.662468 6.930414 6.063092 43 H 2.135611 7.882622 3.961383 6.556478 4.572285 44 H 2.821869 5.161066 2.695778 3.633810 2.562412 45 H 4.113929 4.605663 3.796522 2.540019 3.070407 46 H 4.258873 7.390186 6.180685 2.647531 3.061409 47 H 4.432541 8.586682 6.758137 3.888603 2.512408 48 H 3.076591 7.833218 5.640906 3.742593 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789856 10.064663 7.332325 5.455041 42 H 11.095164 12.212063 13.878561 11.571074 9.507494 43 H 9.719626 11.124167 13.085643 11.528968 9.238517 44 H 5.985594 7.000118 8.945275 8.242339 6.075979 45 H 4.836517 5.447487 7.241177 6.598943 4.561461 46 H 5.816588 6.899037 8.475635 6.380673 4.040606 47 H 5.393008 7.007433 8.908433 7.556060 5.157865 48 H 6.714287 8.125815 9.936719 8.085669 5.700156 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984983 4.539078 0.000000 45 H 4.538470 7.176862 6.087655 1.771928 0.000000 46 H 3.518046 6.435850 6.082572 4.762063 4.411481 47 H 4.911866 6.909228 6.005730 4.906642 4.853123 48 H 3.563939 5.171984 4.573546 4.424022 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721266319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296702192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000003 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3578 3428. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3654 3514. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000001906 0.000001261 2 9 0.000000422 0.000001841 0.000001227 3 9 -0.000001535 -0.000000568 -0.000000716 4 8 -0.000000409 -0.000000303 -0.000000303 5 7 0.000001447 -0.000000383 -0.000000073 6 7 0.000001818 -0.000001202 -0.000000216 7 7 0.000002082 -0.000001534 -0.000000473 8 7 -0.000000362 0.000000411 -0.000000002 9 7 0.000000027 -0.000003111 -0.000001949 10 6 0.000002078 -0.000001663 -0.000000581 11 6 0.000001853 -0.000000452 -0.000000070 12 6 0.000001076 0.000000258 0.000000375 13 6 -0.000000209 0.000000369 0.000000278 14 6 -0.000000565 0.000001254 0.000000704 15 6 -0.000001723 0.000001333 0.000000500 16 6 -0.000000260 0.000001126 0.000000538 17 6 0.000000189 0.000001301 0.000000896 18 6 -0.000000106 0.000000405 0.000000465 19 6 -0.000000400 -0.000002438 -0.000001733 20 6 -0.000000081 -0.000000345 -0.000000226 21 6 0.000000451 -0.000000416 -0.000000080 22 6 0.000000582 -0.000001115 -0.000000556 23 6 0.000000083 -0.000001727 -0.000001107 24 6 -0.000000581 -0.000001673 -0.000001141 25 6 -0.000000535 -0.000000998 -0.000000711 26 6 -0.000000358 0.000000577 0.000000292 27 6 -0.000000834 -0.000000059 -0.000000202 28 6 -0.000001151 0.000000056 -0.000000269 29 6 -0.000000822 0.000000750 0.000000323 30 6 -0.000000339 0.000001303 0.000000802 31 6 -0.000000152 0.000001244 0.000000713 32 1 0.000002330 -0.000002459 -0.000001005 33 1 0.000001770 -0.000000052 0.000000396 34 1 -0.000000408 -0.000000321 -0.000000319 35 1 -0.000000248 0.000001811 0.000001072 36 1 0.000000449 0.000001491 0.000001052 37 1 0.000000916 0.000000158 0.000000312 38 1 0.000000885 -0.000001112 -0.000000519 39 1 -0.000001031 -0.000002197 -0.000001628 40 1 -0.000000990 -0.000000939 -0.000000848 41 1 -0.000001087 -0.000000624 -0.000000609 42 1 -0.000000991 0.000000793 0.000000270 43 1 -0.000000081 0.000001887 0.000001180 44 1 0.000001379 0.000000932 0.000000869 45 1 0.000001252 0.000000223 0.000000449 46 1 -0.000002055 0.000000807 0.000000061 47 1 -0.000002020 0.000001929 0.000000769 48 1 -0.000001936 0.000001526 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000249 RMS 0.000000062 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -6.78D-11 DEPred=-2.32D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00012 0.00168 0.00264 0.00408 Eigenvalues --- 0.00544 0.00995 0.01117 0.01209 0.01378 Eigenvalues --- 0.01681 0.01811 0.01855 0.01953 0.01986 Eigenvalues --- 0.02064 0.02096 0.02141 0.02162 0.02176 Eigenvalues --- 0.02196 0.02200 0.02214 0.02230 0.02260 Eigenvalues --- 0.02270 0.02310 0.02394 0.02419 0.02583 Eigenvalues --- 0.02816 0.02924 0.03364 0.03714 0.04477 Eigenvalues --- 0.04674 0.04987 0.05145 0.05322 0.05510 Eigenvalues --- 0.05617 0.05911 0.06158 0.06946 0.07154 Eigenvalues --- 0.07646 0.07918 0.08591 0.09096 0.12218 Eigenvalues --- 0.13041 0.13398 0.14586 0.14802 0.15003 Eigenvalues --- 0.15275 0.15439 0.15714 0.15842 0.15970 Eigenvalues --- 0.15986 0.16035 0.16093 0.16268 0.17314 Eigenvalues --- 0.17978 0.18873 0.19243 0.20225 0.21125 Eigenvalues --- 0.21490 0.21960 0.22207 0.22822 0.23020 Eigenvalues --- 0.23343 0.23888 0.24367 0.24422 0.24658 Eigenvalues --- 0.24846 0.25289 0.25496 0.27011 0.27236 Eigenvalues --- 0.28601 0.29483 0.30289 0.31511 0.31619 Eigenvalues --- 0.32149 0.33120 0.33707 0.34141 0.34332 Eigenvalues --- 0.34567 0.34666 0.34918 0.35075 0.35451 Eigenvalues --- 0.35472 0.35510 0.35583 0.35619 0.35666 Eigenvalues --- 0.35750 0.35953 0.36052 0.36184 0.36406 Eigenvalues --- 0.38433 0.40275 0.40628 0.41499 0.42279 Eigenvalues --- 0.42531 0.43089 0.43401 0.45259 0.45779 Eigenvalues --- 0.45984 0.47011 0.47291 0.47427 0.48017 Eigenvalues --- 0.48341 0.49515 0.49863 0.50182 0.51324 Eigenvalues --- 0.51907 0.53102 0.53514 0.55574 0.59731 Eigenvalues --- 0.62547 0.67412 1.28236 Eigenvalue 1 is 3.01D-10 Eigenvector: D22 D20 D12 D32 D30 1 -0.27389 0.26676 -0.18085 -0.17752 -0.17154 D75 D24 D35 D17 D33 1 0.16701 0.15962 -0.15921 0.15765 -0.15324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-2.05932363D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.42892 0.09720 -0.01204 0.00568 0.48023 Iteration 1 RMS(Cart)= 0.00006018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-9.518063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927833 6.677433 2 9 0 -2.006609 10.812537 2.835635 3 9 0 2.412402 9.468777 0.000209 4 8 0 1.072995 8.393422 4.471666 5 7 0 1.117159 11.170038 5.084268 6 7 0 2.152167 10.906893 5.913970 7 7 0 2.698901 12.551799 4.461868 8 7 0 -0.511455 7.358156 6.486275 9 7 0 3.789870 4.281664 11.978369 10 6 0 3.071507 11.760023 5.502219 11 6 0 1.463261 12.146017 4.227287 12 6 0 -0.104858 10.396236 5.145465 13 6 0 -0.064432 9.169072 4.193650 14 6 0 -1.365217 8.319600 4.372312 15 6 0 -1.373904 7.104433 3.433640 16 6 0 -1.499471 7.859414 5.800492 17 6 0 -2.209283 7.235674 8.040644 18 6 0 -0.890992 7.007027 7.765374 19 6 0 2.997852 4.744000 11.268267 20 6 0 0.109630 6.428801 8.681385 21 6 0 -0.108423 6.398238 10.064222 22 6 0 0.832815 5.843362 10.916323 23 6 0 2.017479 5.315928 10.389515 24 6 0 2.251223 5.348669 9.010417 25 6 0 1.300520 5.902381 8.167274 26 6 0 0.062688 9.652320 2.751554 27 6 0 1.188202 9.325170 1.997406 28 6 0 1.313582 9.799246 0.701800 29 6 0 0.353399 10.599879 0.105891 30 6 0 -0.775126 10.932406 0.846873 31 6 0 -0.898906 10.457740 2.141360 32 1 0 4.042812 11.817440 5.972848 33 1 0 0.793279 12.525546 3.469325 34 1 0 0.904154 7.946048 5.320552 35 1 0 -2.219750 8.957270 4.135995 36 1 0 -2.757810 7.022083 8.945865 37 1 0 -1.011588 6.825327 10.485886 38 1 0 0.658224 5.825184 11.985874 39 1 0 3.169895 4.940132 8.605258 40 1 0 1.475302 5.924016 7.098114 41 1 0 1.961389 8.705024 2.430460 42 1 0 0.485948 10.953285 -0.909379 43 1 0 -1.558352 11.555727 0.432446 44 1 0 -0.946301 11.045155 4.900995 45 1 0 -0.210043 10.061578 6.177802 46 1 0 -0.494852 6.482338 3.614775 47 1 0 -2.270616 6.503229 3.600005 48 1 0 -1.365123 7.426868 2.390075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904459 0.000000 3 F 8.727956 5.419685 0.000000 4 O 4.649061 4.244134 4.790023 0.000000 5 N 5.471996 3.865499 5.515397 2.843735 0.000000 6 N 5.994122 5.174985 6.091672 3.092311 1.352366 7 N 7.660712 5.273659 5.430792 4.464948 2.190560 8 N 2.553173 5.243606 7.421099 2.764220 4.375895 9 N 9.348828 12.642826 13.125543 8.979898 10.105529 10 C 7.269385 5.813403 5.996361 4.048467 2.083805 11 C 6.607099 3.969239 5.092806 3.780740 1.344149 12 C 4.096436 3.020807 5.802623 2.419216 1.447701 13 C 4.035571 2.883961 4.879496 1.404516 2.488619 14 C 2.848937 2.997915 5.891206 2.441353 3.846306 15 C 3.717709 3.808932 5.631579 2.954032 5.045703 16 C 1.733224 4.215270 7.178863 2.944236 4.280182 17 C 1.717993 6.318793 9.539147 4.985112 5.940084 18 C 2.539598 6.326834 8.790359 4.077726 5.343375 19 C 8.191568 11.531741 12.232555 7.950921 9.114429 20 C 3.986060 7.607128 9.481931 4.744422 6.036033 21 C 4.704282 8.679955 10.819757 6.054189 7.005146 22 C 6.078600 9.902148 11.610352 6.934991 7.903619 23 C 6.760592 10.171878 11.195526 6.736762 7.951530 24 C 6.292522 9.279596 9.908840 5.590975 7.112600 25 C 4.975502 7.967001 8.980891 4.462575 6.106288 26 C 5.265270 2.373850 3.622808 2.358883 2.976061 27 C 6.429378 3.622389 2.346931 2.646391 3.596847 28 C 7.599753 4.074761 1.344933 4.030646 4.596051 29 C 7.843646 3.614743 2.351606 4.944316 5.068792 30 C 6.923977 2.342241 3.608238 4.795948 4.646798 31 C 5.600111 1.354586 4.065382 3.685123 3.637664 32 H 8.070122 6.888209 6.621697 4.774647 3.125404 33 H 6.765068 3.342953 4.898996 4.261147 2.133153 34 H 4.126569 4.781643 5.735814 0.974299 3.239647 35 H 2.848933 2.275606 6.230826 3.357494 4.114672 36 H 2.453862 7.229574 10.618011 6.047652 6.865336 37 H 4.432322 8.684138 11.342882 6.555552 7.251590 38 H 6.777276 10.756482 12.649469 7.951806 8.741296 39 H 7.114987 9.724705 9.753425 5.780034 7.444651 40 H 4.914995 7.361390 7.988976 3.627402 5.630683 41 H 6.571596 4.511184 2.587055 2.247857 3.719102 42 H 8.877811 4.500864 2.596601 5.987751 6.030690 43 H 7.363384 2.555109 4.506559 5.765367 5.380201 44 H 4.130622 2.333254 6.146833 3.360590 2.075344 45 H 3.542154 3.868031 6.737305 2.709212 2.045963 46 H 4.208280 4.652214 5.516886 2.616228 5.170351 47 H 3.467242 4.384530 6.609362 3.938573 5.954760 48 H 4.613252 3.474591 4.914320 3.348383 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.473919 6.432615 0.000000 9 N 9.129768 11.228675 7.624257 0.000000 10 C 1.320058 1.359440 5.760418 9.918791 0.000000 11 C 2.203388 1.321549 5.650322 11.284521 2.088276 12 C 2.438346 3.602057 3.345598 9.962202 3.475123 13 C 3.300430 4.376162 2.955567 9.967159 4.273113 14 C 4.630636 5.868270 2.474292 10.036531 5.726930 15 C 5.748384 6.878865 3.182259 10.375210 6.761303 16 C 4.757570 6.437136 1.302971 8.885020 6.016440 17 C 6.084640 8.072119 2.305143 7.760264 7.402707 18 C 5.281806 7.385457 1.379650 6.862026 6.588948 19 C 8.207615 10.362344 6.482013 1.159867 9.081702 20 C 5.646579 7.873992 2.463322 5.387436 6.877625 21 C 6.531679 8.782582 3.726336 4.831205 7.724802 22 C 7.239031 9.494492 4.871035 3.508707 8.326531 23 C 7.162928 9.378655 5.079516 2.595290 8.156163 24 C 6.363305 8.530814 4.247554 3.509227 7.354303 25 C 5.554082 7.739526 2.868500 4.831980 6.674644 26 C 3.992588 4.275719 4.420517 11.307960 4.589288 27 C 4.332499 4.332080 5.187285 11.481518 4.664661 28 C 5.394147 4.861457 6.538335 12.795965 5.475306 29 C 6.087989 5.318450 7.208748 13.881099 6.152593 30 C 5.851937 5.268727 6.681889 13.747064 6.095391 31 C 4.872717 4.765926 5.351246 12.525785 5.362415 32 H 2.099309 2.151381 6.394542 9.639408 1.080843 33 H 3.231548 2.148773 6.124234 12.220678 3.147858 34 H 3.267458 5.017110 1.925741 8.129059 4.390538 35 H 5.106455 6.100816 3.316512 10.930675 6.141612 36 H 6.956437 8.969932 3.347930 7.718685 8.263637 37 H 6.897170 9.102143 4.065825 5.634867 8.115407 38 H 8.057521 10.296717 5.827842 3.491378 9.115044 39 H 6.624277 8.679113 4.887665 3.492252 7.493293 40 H 5.166179 7.237022 2.525531 5.645479 6.257293 41 H 4.125466 4.412281 4.937474 10.680451 4.472257 42 H 7.023997 6.025172 8.283446 14.883564 6.960211 43 H 6.651018 5.945806 7.440728 14.656869 6.868765 44 H 3.262781 3.968666 4.036851 10.874987 4.124959 45 H 2.522737 4.196139 2.737608 9.113358 3.756287 46 H 5.645326 6.910571 3.002140 9.651503 6.643442 47 H 6.656403 7.875539 3.486560 10.576475 7.732437 48 H 6.074516 6.861015 4.184773 11.331445 6.938685 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346219 1.553550 0.000000 14 C 4.760545 2.549253 1.563830 0.000000 15 C 5.839260 3.921325 2.560286 1.535517 0.000000 16 C 5.443135 2.968076 2.521206 1.506483 2.487519 17 C 7.220855 4.774916 4.810174 3.917142 4.683970 18 C 6.668567 4.355303 4.256154 3.668869 4.359657 19 C 10.330548 8.891754 8.888704 8.909292 9.277137 20 C 7.372778 5.318766 5.261097 4.931369 5.495105 21 C 8.341280 6.338625 6.491770 6.137508 6.787104 22 C 9.212172 7.410174 7.553789 7.333974 7.902559 23 C 9.215765 7.603546 7.587478 7.528041 7.942570 24 C 8.348841 6.779889 6.569549 6.589164 6.879294 25 C 7.384644 5.594743 5.322034 5.229803 5.568192 26 C 3.218372 2.512428 1.526215 2.538093 3.003459 27 C 3.606273 3.567837 2.533169 3.629229 3.682231 28 C 4.237782 4.702608 3.806449 4.778910 4.684820 29 C 4.539631 5.064462 4.351042 5.133777 5.125976 30 C 4.232072 4.383450 3.849072 4.427605 4.658678 31 C 3.575081 3.107884 2.562988 3.125098 3.624953 32 H 3.131936 4.461787 5.200851 6.636519 7.615827 33 H 1.080475 2.854830 3.539242 4.812949 5.838358 34 H 4.375793 2.655594 1.924540 2.487719 3.075435 35 H 4.872475 2.749986 2.166467 1.092105 2.154475 36 H 8.144760 5.732896 5.869190 4.953811 5.683890 37 H 8.579317 6.487962 6.781039 6.303467 7.067061 38 H 10.039755 8.262445 8.510145 8.263338 8.882946 39 H 8.602558 7.243152 6.914267 7.064409 7.216366 40 H 6.852378 5.129375 4.619207 4.608402 4.789543 41 H 3.913713 3.807995 2.725459 3.871130 3.833072 42 H 5.363124 6.109050 5.433898 6.185416 6.093811 43 H 4.886656 5.066519 4.698359 5.102192 5.371704 44 H 2.733454 1.090362 2.190369 2.807783 4.226732 45 H 3.308978 1.090311 2.180511 2.762012 4.198775 46 H 6.023839 4.220629 2.781887 2.169546 1.092036 47 H 6.795320 4.715343 3.510894 2.171499 1.092345 48 H 5.800472 4.242357 2.824881 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226560 1.365996 0.000000 19 C 7.734874 6.613641 5.702163 0.000000 20 C 3.596582 2.537509 1.474675 4.227569 0.000000 21 C 4.716932 3.034762 2.503546 3.719567 1.400258 22 C 5.972918 4.411623 3.775461 2.453538 2.420885 23 C 6.316438 5.202705 4.266748 1.435423 2.792147 24 C 5.538516 4.939368 3.764811 2.453766 2.421026 25 C 4.155909 3.756651 2.486864 3.720073 1.399874 26 C 3.866636 6.243117 5.748519 10.258714 6.749531 27 C 4.882160 7.240831 6.554867 10.498134 7.363956 28 C 6.137823 8.534700 7.908900 11.833955 8.745465 29 C 6.585724 8.991414 8.551303 12.879561 9.539204 30 C 5.874206 8.214194 7.955356 12.693983 9.079914 31 C 4.527828 6.848384 6.598259 11.451288 7.747349 32 H 6.812678 8.022285 7.120088 8.897582 7.200245 33 H 5.697704 7.608882 7.193529 11.235484 8.050046 34 H 2.452603 4.194881 3.175132 7.071916 3.772069 35 H 2.120056 4.267351 4.329137 9.790011 5.699099 36 H 3.489686 1.079781 2.208799 6.611419 2.940093 37 H 4.822892 2.753555 2.729239 4.584719 2.161155 38 H 6.859496 5.077098 4.648596 2.675402 3.403669 39 H 6.179959 5.875701 4.633386 2.675758 3.403990 40 H 3.778738 4.023056 2.686540 4.593558 2.150957 41 H 4.904051 7.143365 6.283357 9.740165 6.905379 42 H 7.650902 10.059216 9.629136 13.898200 10.611094 43 H 6.517830 8.773326 8.654933 13.585788 9.854569 44 H 3.356194 5.095553 4.951182 9.787903 6.059460 45 H 2.579635 3.931015 3.509182 8.029948 4.423482 46 H 2.771815 4.805737 4.202344 8.590503 5.102823 47 H 2.697414 4.501057 4.416726 9.468573 5.611731 48 H 3.440362 5.716476 5.412477 10.249665 6.538472 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407628 1.399694 0.000000 24 C 2.789271 2.426742 1.399150 0.000000 25 C 2.414417 2.789176 2.407554 1.386118 0.000000 26 C 8.005839 9.042384 8.997998 7.904712 6.702559 27 C 8.678807 9.581042 9.337517 8.131722 7.056583 28 C 10.062003 10.964334 10.698011 9.472060 8.421343 29 C 10.818292 11.820310 11.680849 10.510353 9.378135 30 C 10.293819 11.396388 11.419523 10.343131 9.121279 31 C 8.937347 10.064359 10.147690 9.121944 7.867681 32 H 7.958634 8.392355 8.116562 7.367606 6.879214 33 H 9.047079 10.005544 10.068083 9.183510 8.135990 34 H 5.091507 5.978213 5.818197 4.709148 3.526685 35 H 6.793395 8.061477 8.385701 7.534692 6.162455 36 H 2.942645 4.262004 5.272426 5.281562 4.281353 37 H 1.084394 2.133390 3.385678 3.873430 3.402005 38 H 2.146831 1.083860 2.157609 3.408527 3.873011 39 H 3.873244 3.408634 2.157048 1.083981 2.147631 40 H 3.395714 3.872727 3.390730 2.142424 1.083568 41 H 8.238915 9.026220 8.650762 7.392223 6.418924 42 H 11.896288 12.887158 12.719685 11.529539 10.419251 43 H 11.021483 12.176225 12.282707 11.252645 9.998051 44 H 6.996770 8.149114 8.469468 7.717607 6.493451 45 H 5.341784 6.429189 6.724699 6.024371 4.851672 46 H 6.461561 7.448731 7.319114 6.159471 4.927977 47 H 6.817052 7.974660 8.117566 7.145109 5.828720 48 H 7.844100 8.946246 8.938071 7.824691 6.542609 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405787 1.385302 0.000000 29 C 2.825228 2.428911 1.384945 0.000000 30 C 2.443023 2.785963 2.380714 1.390395 0.000000 31 C 1.394884 2.378962 2.720487 2.394077 1.384314 32 H 5.559305 5.492208 6.269430 7.036718 7.090235 33 H 3.050310 3.544703 3.919518 3.900561 3.446048 34 H 3.196745 3.609149 4.993480 5.876975 5.634902 35 H 2.758496 4.040180 4.998705 5.055789 4.099565 36 H 7.296769 8.316027 9.604866 10.031220 9.209524 37 H 8.304569 9.118256 10.487085 11.129005 10.480200 38 H 10.013706 10.597182 11.981360 12.807210 12.337567 39 H 8.131747 8.174312 9.461582 10.592669 10.567076 40 H 5.898162 6.137385 7.480400 8.486079 8.320241 41 H 2.146051 1.081635 2.145982 3.402900 3.867491 42 H 3.908208 3.404897 2.147716 1.083161 2.162213 43 H 3.410130 3.868856 3.377245 2.162193 1.083384 44 H 2.752844 3.993155 4.928752 4.988038 4.059301 45 H 3.461366 4.469127 5.690065 6.121710 5.431065 46 H 3.332385 3.678349 4.770507 5.475942 5.248137 47 H 4.010106 4.742900 5.666550 5.989728 5.425296 48 H 2.668698 3.205808 3.956502 4.270692 3.875354 31 32 33 34 35 31 C 0.000000 32 H 6.399192 0.000000 33 H 2.983757 4.162752 0.000000 34 H 4.434736 5.026364 4.940763 0.000000 35 H 2.823935 7.125608 4.717562 3.490633 0.000000 36 H 7.846053 8.836444 8.537612 5.235130 5.212418 37 H 9.101552 8.416393 9.218578 5.621990 6.806317 38 H 10.990891 9.138876 10.837190 6.998933 8.928230 39 H 9.422374 7.415452 9.463859 4.995839 8.072173 40 H 7.124670 6.526160 7.563958 2.752190 5.623894 41 H 3.367028 5.154412 4.127967 3.169609 4.522654 42 H 3.386797 7.795068 4.662565 6.930398 6.063059 43 H 2.135610 7.882740 3.961484 6.556470 4.572275 44 H 2.821859 5.161060 2.695807 3.633824 2.562452 45 H 4.113920 4.605630 3.796530 2.540035 3.070406 46 H 4.258878 7.390143 6.180680 2.647516 3.061410 47 H 4.432538 8.586652 6.758168 3.888596 2.512407 48 H 3.076590 7.833207 5.640922 3.742574 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726893 2.457340 0.000000 39 H 6.291917 4.957370 4.303530 0.000000 40 H 4.747544 4.298138 4.956570 2.472076 0.000000 41 H 8.219101 8.789866 10.064674 7.332328 5.455023 42 H 11.095141 12.212073 13.878568 11.571081 9.507487 43 H 9.719615 11.124176 13.085642 11.528976 9.238525 44 H 5.985619 7.000159 8.945284 8.242326 6.075982 45 H 4.836509 5.447512 7.241176 6.598919 4.561445 46 H 5.816599 6.899046 8.475656 6.380728 4.040653 47 H 5.393031 7.007443 8.908459 7.556123 5.157921 48 H 6.714299 8.125823 9.936734 8.085713 5.700193 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518451 0.000000 44 H 4.475982 5.985000 4.539077 0.000000 45 H 4.538494 7.176885 6.087654 1.771930 0.000000 46 H 3.517962 6.435783 6.082559 4.762087 4.411483 47 H 4.911782 6.909138 6.005705 4.906677 4.853128 48 H 3.563845 5.171893 4.573524 4.424040 4.756341 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774654 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): 0.2318989 0.0729720 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4714899598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4290336941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000032 -0.000013 0.000024 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000002222 0.000002310 2 9 -0.000000643 0.000001573 0.000001732 3 9 -0.000001495 -0.000000292 -0.000000385 4 8 -0.000000953 -0.000001896 0.000001053 5 7 -0.000003462 -0.000002738 0.000000380 6 7 0.000001737 -0.000000712 -0.000005805 7 7 0.000005997 -0.000004186 -0.000001161 8 7 0.000002423 0.000001081 -0.000001189 9 7 0.000000672 -0.000003873 -0.000001446 10 6 0.000005146 0.000002739 0.000002714 11 6 0.000000338 -0.000001119 0.000002060 12 6 0.000001444 0.000000846 0.000001907 13 6 0.000000406 0.000000473 0.000000231 14 6 -0.000000801 0.000001507 -0.000000080 15 6 -0.000002344 0.000000463 0.000000058 16 6 0.000000979 0.000000403 0.000001400 17 6 0.000000326 0.000000477 0.000000926 18 6 -0.000001578 0.000000845 0.000001201 19 6 0.000000525 -0.000002004 -0.000001320 20 6 -0.000000288 -0.000000782 -0.000000634 21 6 -0.000000043 0.000000899 0.000000850 22 6 -0.000002809 -0.000000230 0.000000303 23 6 0.000001107 -0.000002838 -0.000000434 24 6 -0.000000278 -0.000002057 -0.000004185 25 6 -0.000001087 -0.000000978 -0.000001206 26 6 0.000000635 0.000001615 0.000000534 27 6 -0.000001209 -0.000000121 -0.000000313 28 6 -0.000001591 0.000000284 -0.000001583 29 6 -0.000000791 0.000000620 0.000001153 30 6 -0.000000384 0.000001583 0.000000080 31 6 0.000000979 0.000000786 -0.000000480 32 1 0.000002202 -0.000002245 -0.000001011 33 1 0.000000900 -0.000000043 0.000000129 34 1 -0.000000199 -0.000000109 -0.000000008 35 1 -0.000000177 0.000002070 0.000001147 36 1 0.000000289 0.000001481 0.000001135 37 1 0.000001232 0.000000281 -0.000000083 38 1 0.000000505 -0.000000896 -0.000000441 39 1 -0.000000787 -0.000001976 -0.000002118 40 1 -0.000000806 -0.000000593 -0.000001089 41 1 -0.000001236 -0.000000505 -0.000000831 42 1 -0.000001062 0.000000863 0.000000370 43 1 0.000000129 0.000002038 0.000001129 44 1 0.000001722 0.000000441 0.000000752 45 1 0.000000237 -0.000000148 0.000000153 46 1 -0.000001912 0.000000923 0.000000301 47 1 -0.000001819 0.000002248 0.000000919 48 1 -0.000002050 0.000001577 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005997 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004050 RMS 0.000000860 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= 5.05D-10 DEPred=-9.52D-12 R=-5.30D+01 Trust test=-5.30D+01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00062 0.00211 0.00293 0.00369 Eigenvalues --- 0.00571 0.00640 0.00855 0.01061 0.01208 Eigenvalues --- 0.01593 0.01813 0.01818 0.01981 0.02020 Eigenvalues --- 0.02056 0.02115 0.02131 0.02152 0.02164 Eigenvalues --- 0.02178 0.02192 0.02212 0.02233 0.02248 Eigenvalues --- 0.02267 0.02292 0.02334 0.02412 0.02486 Eigenvalues --- 0.02583 0.02738 0.03255 0.03697 0.04483 Eigenvalues --- 0.04559 0.04917 0.05178 0.05340 0.05512 Eigenvalues --- 0.05613 0.05647 0.06347 0.06536 0.06731 Eigenvalues --- 0.07866 0.08150 0.08399 0.08635 0.11622 Eigenvalues --- 0.12488 0.12649 0.14392 0.14603 0.15108 Eigenvalues --- 0.15509 0.15648 0.15793 0.15863 0.15952 Eigenvalues --- 0.15975 0.16034 0.16055 0.16274 0.16552 Eigenvalues --- 0.18002 0.18195 0.19280 0.20296 0.20877 Eigenvalues --- 0.21607 0.21942 0.22223 0.22779 0.23029 Eigenvalues --- 0.23295 0.23712 0.24008 0.24420 0.24497 Eigenvalues --- 0.24758 0.25192 0.25559 0.26016 0.27628 Eigenvalues --- 0.28024 0.28466 0.29476 0.30194 0.31091 Eigenvalues --- 0.32106 0.32382 0.33057 0.34057 0.34410 Eigenvalues --- 0.34587 0.34743 0.34945 0.35227 0.35306 Eigenvalues --- 0.35490 0.35501 0.35572 0.35598 0.35653 Eigenvalues --- 0.35724 0.35862 0.35973 0.36384 0.36469 Eigenvalues --- 0.37445 0.39116 0.39829 0.40866 0.41479 Eigenvalues --- 0.42372 0.42642 0.43548 0.44507 0.45747 Eigenvalues --- 0.45963 0.46014 0.46987 0.47151 0.47800 Eigenvalues --- 0.48133 0.48585 0.48912 0.49966 0.51220 Eigenvalues --- 0.51665 0.52402 0.53746 0.55654 0.58483 Eigenvalues --- 0.62062 0.64823 1.27088 Eigenvalue 1 is 7.68D-09 Eigenvector: D7 D48 D5 D52 D106 1 0.21779 0.21590 0.20779 0.20732 0.20049 D20 D50 D89 D101 D6 1 -0.19262 0.18992 -0.17953 -0.17946 0.17611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-3.39376075D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01500 0.47689 0.21341 0.26892 0.02577 Iteration 1 RMS(Cart)= 0.00006310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00001 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 -0.00001 0.00000 0.00000 1.91280 A4 2.11307 0.00000 0.00001 0.00000 0.00001 2.11308 A5 2.25544 0.00000 0.00000 0.00000 -0.00001 2.25544 A6 1.78839 0.00000 0.00001 -0.00001 0.00000 1.78839 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 0.00000 1.95764 A9 2.00891 0.00000 -0.00001 0.00001 0.00000 2.00891 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15148 0.00000 0.00000 0.00000 0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00001 1.95449 A16 1.90056 0.00000 -0.00001 0.00000 -0.00001 1.90056 A17 1.86034 0.00000 0.00002 0.00001 0.00002 1.86036 A18 1.93138 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A21 1.91349 0.00000 0.00001 0.00000 0.00001 1.91350 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86967 0.00000 0.00001 -0.00001 -0.00001 1.86966 A24 1.91499 0.00000 -0.00001 0.00000 -0.00001 1.91498 A25 1.90812 0.00000 -0.00001 0.00000 -0.00001 1.90811 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94415 0.00000 0.00000 0.00001 0.00002 1.94416 A28 1.92662 0.00000 -0.00001 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92289 0.00000 0.00000 0.00000 -0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89865 0.00000 0.00000 0.00000 0.00001 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00001 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00001 0.00000 0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07643 0.00000 0.00000 0.00000 0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09283 0.00000 0.00000 0.00000 -0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 -0.00001 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10259 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14152 A85 3.14185 0.00000 0.00001 -0.00002 -0.00001 3.14184 D1 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00027 D2 3.12761 0.00000 -0.00001 -0.00001 -0.00002 3.12759 D3 0.00806 0.00000 0.00001 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00001 0.00000 0.00001 -3.11312 D5 1.26513 0.00000 -0.00002 0.00004 0.00001 1.26514 D6 -0.84826 0.00000 -0.00001 0.00003 0.00002 -0.84825 D7 -2.94932 0.00000 -0.00003 0.00003 0.00000 -2.94932 D8 0.00504 0.00000 0.00001 0.00003 0.00004 0.00508 D9 3.08671 0.00000 0.00001 0.00000 0.00001 3.08671 D10 -0.00606 0.00000 0.00000 -0.00001 -0.00001 -0.00606 D11 -3.14006 0.00000 -0.00001 0.00000 0.00000 -3.14006 D12 -3.08137 0.00000 0.00001 0.00002 0.00003 -3.08135 D13 0.06781 0.00000 0.00000 0.00003 0.00003 0.06784 D14 -1.58222 0.00000 0.00002 0.00001 0.00003 -1.58219 D15 2.55934 0.00000 0.00003 0.00001 0.00004 2.55938 D16 0.51567 0.00000 0.00003 0.00002 0.00005 0.51572 D17 1.48646 0.00000 0.00001 -0.00002 -0.00001 1.48646 D18 -0.65516 0.00000 0.00003 -0.00002 0.00000 -0.65516 D19 -2.69883 0.00000 0.00002 -0.00001 0.00001 -2.69882 D20 -0.00259 0.00000 -0.00003 -0.00003 -0.00006 -0.00265 D21 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00087 0.00000 0.00003 0.00003 0.00006 -0.00081 D23 -3.13533 0.00000 0.00001 0.00000 0.00001 -3.13532 D24 0.00411 0.00000 -0.00002 -0.00001 -0.00003 0.00408 D25 3.13776 0.00000 -0.00001 -0.00002 -0.00003 3.13773 D26 -0.00855 0.00000 0.00001 0.00000 0.00001 -0.00854 D27 -3.13583 0.00000 0.00001 0.00001 0.00003 -3.13581 D28 0.01516 0.00000 0.00000 0.00000 -0.00001 0.01516 D29 -3.13626 0.00000 -0.00002 0.00000 -0.00002 -3.13628 D30 0.95308 0.00000 0.00005 -0.00003 0.00002 0.95310 D31 3.07519 0.00000 0.00004 -0.00001 0.00003 3.07521 D32 -1.09168 0.00000 0.00004 -0.00001 0.00003 -1.09166 D33 3.07711 0.00000 0.00003 -0.00003 0.00001 3.07712 D34 -1.08397 0.00000 0.00003 -0.00001 0.00001 -1.08395 D35 1.03235 0.00000 0.00003 -0.00002 0.00001 1.03236 D36 -1.11092 0.00000 0.00003 -0.00004 -0.00001 -1.11093 D37 1.01118 0.00000 0.00002 -0.00002 0.00000 1.01118 D38 3.12750 0.00000 0.00002 -0.00002 0.00000 3.12749 D39 -1.04249 0.00000 0.00000 0.00000 0.00000 -1.04249 D40 1.08931 0.00000 -0.00001 0.00000 0.00000 1.08931 D41 -3.13074 0.00000 -0.00001 0.00000 -0.00001 -3.13075 D42 3.12819 0.00000 0.00000 -0.00001 -0.00001 3.12819 D43 -1.02320 0.00000 0.00000 -0.00001 -0.00001 -1.02321 D44 1.03994 0.00000 -0.00001 -0.00001 -0.00002 1.03992 D45 1.02361 0.00000 0.00001 0.00000 0.00001 1.02361 D46 -3.12778 0.00000 0.00001 0.00000 0.00000 -3.12778 D47 -1.06465 0.00000 0.00000 -0.00001 -0.00001 -1.06465 D48 -0.02867 0.00000 -0.00004 0.00002 -0.00002 -0.02869 D49 -3.13843 0.00000 -0.00003 0.00002 -0.00001 -3.13844 D50 2.04355 0.00000 -0.00004 0.00001 -0.00002 2.04353 D51 -1.06621 0.00000 -0.00002 0.00001 -0.00001 -1.06622 D52 -2.13094 0.00000 -0.00005 0.00001 -0.00004 -2.13098 D53 1.04248 0.00000 -0.00003 0.00001 -0.00002 1.04245 D54 1.00713 0.00000 -0.00001 -0.00001 -0.00002 1.00711 D55 3.10358 0.00000 -0.00001 -0.00001 -0.00002 3.10356 D56 -1.08914 0.00000 -0.00001 -0.00001 -0.00002 -1.08916 D57 -1.13146 0.00000 0.00000 -0.00002 -0.00002 -1.13149 D58 0.96498 0.00000 0.00000 -0.00002 -0.00002 0.96496 D59 3.05545 0.00000 0.00000 -0.00002 -0.00002 3.05543 D60 3.08509 0.00000 0.00000 -0.00002 -0.00002 3.08508 D61 -1.10165 0.00000 0.00000 -0.00001 -0.00001 -1.10166 D62 0.98882 0.00000 0.00000 -0.00001 -0.00001 0.98881 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78753 0.00000 0.00000 -0.00001 -0.00002 -0.78755 D65 -1.76455 0.00000 0.00000 0.00001 0.00001 -1.76454 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30964 0.00000 0.00000 0.00001 0.00001 0.30966 D68 -2.84756 0.00000 0.00000 0.00000 0.00000 -2.84757 D69 -0.01465 0.00000 0.00000 0.00001 0.00000 -0.01465 D70 3.13761 0.00000 0.00001 0.00000 0.00002 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02644 0.00000 0.00001 0.00000 0.00001 -0.02643 D73 2.83196 0.00000 -0.00002 0.00000 -0.00002 2.83194 D74 -0.30740 0.00000 -0.00002 0.00001 -0.00001 -0.30741 D75 -0.32079 0.00000 -0.00004 0.00000 -0.00004 -0.32083 D76 2.82303 0.00000 -0.00004 0.00001 -0.00003 2.82300 D77 3.13264 0.00000 -0.00001 -0.00001 -0.00002 3.13262 D78 -0.02746 0.00000 -0.00001 0.00000 -0.00001 -0.02747 D79 -0.01117 0.00000 -0.00001 -0.00001 -0.00003 -0.01119 D80 3.11191 0.00000 -0.00001 0.00000 -0.00001 3.11190 D81 -3.13628 0.00000 0.00001 -0.00001 0.00000 -3.13628 D82 -0.00123 0.00000 0.00001 0.00000 0.00002 -0.00121 D83 0.00750 0.00000 0.00001 0.00000 0.00001 0.00751 D84 -3.14064 0.00000 0.00001 0.00001 0.00003 -3.14061 D85 0.00727 0.00000 0.00001 0.00001 0.00003 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13922 D87 -3.11606 0.00000 0.00001 0.00001 0.00001 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13795 0.00000 -0.00001 -0.00002 -0.00003 3.13792 D90 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00001 -3.13158 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00398 0.00000 0.00000 -0.00001 -0.00001 -0.00399 D96 3.14080 0.00000 -0.00001 -0.00001 -0.00002 3.14078 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13504 0.00000 -0.00001 0.00000 -0.00001 -3.13505 D99 3.13838 0.00000 0.00001 0.00001 0.00002 3.13840 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10971 0.00000 0.00002 -0.00001 0.00002 -3.10969 D102 0.02723 0.00000 0.00002 -0.00001 0.00001 0.02724 D103 0.00176 0.00000 0.00001 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02208 0.00000 -0.00002 0.00001 -0.00001 -0.02208 D106 3.10879 0.00000 -0.00003 0.00001 -0.00002 3.10878 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 -0.00001 0.00001 0.00000 -0.00193 D109 3.13916 0.00000 -0.00001 0.00000 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00224 D112 -3.13736 0.00000 0.00001 -0.00001 0.00000 -3.13736 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00000 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00001 0.00000 -0.00081 D116 3.14025 0.00000 -0.00001 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.921588D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927880 6.677475 2 9 0 -2.006613 10.812487 2.835588 3 9 0 2.412507 9.468819 0.000286 4 8 0 1.073007 8.393430 4.471688 5 7 0 1.117122 11.170083 5.084236 6 7 0 2.152161 10.906965 5.913904 7 7 0 2.698830 12.551859 4.461760 8 7 0 -0.511449 7.358181 6.486309 9 7 0 3.789876 4.281547 11.978305 10 6 0 3.071461 11.760133 5.502138 11 6 0 1.463188 12.146051 4.227226 12 6 0 -0.104869 10.396253 5.145454 13 6 0 -0.064426 9.169069 4.193660 14 6 0 -1.365212 8.319606 4.372336 15 6 0 -1.373922 7.104414 3.433692 16 6 0 -1.499462 7.859445 5.800527 17 6 0 -2.209277 7.235709 8.040683 18 6 0 -0.890992 7.007049 7.765410 19 6 0 2.997849 4.743894 11.268218 20 6 0 0.109624 6.428794 8.681403 21 6 0 -0.108405 6.398245 10.064244 22 6 0 0.832822 5.843319 10.916325 23 6 0 2.017465 5.315847 10.389492 24 6 0 2.251189 5.348597 9.010386 25 6 0 1.300485 5.902340 8.167265 26 6 0 0.062708 9.652305 2.751560 27 6 0 1.188245 9.325177 1.997442 28 6 0 1.313651 9.799256 0.701839 29 6 0 0.353469 10.599867 0.105904 30 6 0 -0.775084 10.932373 0.846853 31 6 0 -0.898887 10.457705 2.141338 32 1 0 4.042768 11.817578 5.972753 33 1 0 0.793176 12.525558 3.469277 34 1 0 0.904156 7.946058 5.320581 35 1 0 -2.219738 8.957282 4.136017 36 1 0 -2.757807 7.022119 8.945902 37 1 0 -1.011545 6.825372 10.485919 38 1 0 0.658248 5.825144 11.985878 39 1 0 3.169848 4.940050 8.605209 40 1 0 1.475253 5.923990 7.098103 41 1 0 1.961434 8.705050 2.430520 42 1 0 0.486043 10.953278 -0.909362 43 1 0 -1.558308 11.555684 0.432410 44 1 0 -0.946324 11.045150 4.900966 45 1 0 -0.210068 10.061613 6.177796 46 1 0 -0.494865 6.482327 3.614825 47 1 0 -2.270632 6.503220 3.600094 48 1 0 -1.365164 7.426833 2.390123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904469 0.000000 3 F 8.727987 5.419687 0.000000 4 O 4.649067 4.244140 4.790007 0.000000 5 N 5.471980 3.865490 5.515330 2.843759 0.000000 6 N 5.994133 5.174974 6.091545 3.092316 1.352363 7 N 7.660702 5.273619 5.430642 4.464967 2.190567 8 N 2.553174 5.243617 7.421105 2.764224 4.375917 9 N 9.348828 12.642853 13.125467 8.979880 10.105629 10 C 7.269390 5.813378 5.996225 4.048498 2.083805 11 C 6.607072 3.969203 5.092721 3.780764 1.344151 12 C 4.096421 3.020822 5.802592 2.419226 1.447696 13 C 4.035572 2.883969 4.879491 1.404517 2.488622 14 C 2.848944 2.997907 5.891237 2.441359 3.846297 15 C 3.717702 3.808915 5.631673 2.954059 5.045717 16 C 1.733227 4.215273 7.178884 2.944240 4.280176 17 C 1.717993 6.318815 9.539164 4.985121 5.940102 18 C 2.539596 6.326857 8.790368 4.077738 5.343413 19 C 8.191566 11.531770 12.232491 7.950908 9.114531 20 C 3.986055 7.607153 9.481921 4.744428 6.036099 21 C 4.704285 8.679988 10.819735 6.054186 7.005201 22 C 6.078601 9.902188 11.610321 6.934990 7.903702 23 C 6.760587 10.171909 11.195483 6.736758 7.951632 24 C 6.292506 9.279607 9.908792 5.590966 7.112698 25 C 4.975483 7.967009 8.980864 4.462573 6.106375 26 C 5.265281 2.373852 3.622807 2.358880 2.976040 27 C 6.429394 3.622389 2.346931 2.646380 3.596808 28 C 7.599779 4.074761 1.344935 4.030635 4.595997 29 C 7.843675 3.614744 2.351608 4.944308 5.068738 30 C 6.924003 2.342243 3.608241 4.795946 4.646758 31 C 5.600128 1.354589 4.065382 3.685123 3.637640 32 H 8.070130 6.888181 6.621540 4.774670 3.125400 33 H 6.765023 3.342902 4.898958 4.261176 2.133154 34 H 4.126564 4.781651 5.735806 0.974305 3.239684 35 H 2.848939 2.275594 6.230862 3.357495 4.114637 36 H 2.453861 7.229600 10.618028 6.047662 6.865358 37 H 4.432328 8.684170 11.342859 6.555542 7.251615 38 H 6.777280 10.756528 12.649436 7.951803 8.741374 39 H 7.114966 9.724700 9.753359 5.780014 7.444746 40 H 4.914966 7.361374 7.988946 3.627394 5.630756 41 H 6.571609 4.511183 2.587053 2.247839 3.719067 42 H 8.877846 4.500867 2.596602 5.987742 6.030628 43 H 7.363413 2.555110 4.506563 5.765366 5.380158 44 H 4.130596 2.333267 6.146807 3.360595 2.075333 45 H 3.542124 3.868041 6.737279 2.709228 2.045975 46 H 4.208281 4.652191 5.516960 2.616248 5.170371 47 H 3.467218 4.384514 6.609478 3.938591 5.954760 48 H 4.613237 3.474557 4.914451 3.348418 5.237548 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 4.473961 6.432650 0.000000 9 N 9.129909 11.228841 7.624243 0.000000 10 C 1.320060 1.359437 5.760470 9.918977 0.000000 11 C 2.203384 1.321552 5.650341 11.284641 2.088271 12 C 2.438345 3.602056 3.345606 9.962254 3.475121 13 C 3.300421 4.376155 2.955568 9.967156 4.273115 14 C 4.630634 5.868254 2.474294 10.036514 5.726931 15 C 5.748400 6.878873 3.182252 10.375153 6.761332 16 C 4.757581 6.437135 1.302970 8.885009 6.016456 17 C 6.084690 8.072153 2.305146 7.760269 7.402757 18 C 5.281874 7.385515 1.379654 6.862024 6.589024 19 C 8.207759 10.362509 6.481999 1.159869 9.081889 20 C 5.646683 7.874091 2.463317 5.387438 6.877745 21 C 6.531771 8.782674 3.726331 4.831214 7.724908 22 C 7.239156 9.494625 4.871027 3.508718 8.326681 23 C 7.163074 9.378813 5.079505 2.595293 8.156345 24 C 6.363448 8.530965 4.247536 3.509230 7.354485 25 C 5.554211 7.739654 2.868482 4.831983 6.674803 26 C 3.992543 4.275668 4.420522 11.307946 4.589249 27 C 4.332419 4.331998 5.187288 11.481476 4.664590 28 C 5.394046 4.861332 6.538343 12.795917 5.475199 29 C 6.087895 5.318316 7.208757 13.881065 6.152483 30 C 5.851872 5.268621 6.681902 13.747056 6.095307 31 C 4.872677 4.765859 5.351255 12.525787 5.362365 32 H 2.099304 2.151380 6.394596 9.639625 1.080841 33 H 3.231545 2.148775 6.124240 12.220781 3.147853 34 H 3.267494 5.017154 1.925736 8.129041 4.390597 35 H 5.106432 6.100771 3.316511 10.930664 6.141583 36 H 6.956495 8.969974 3.347933 7.718701 8.263694 37 H 6.897228 9.102199 4.065816 5.634883 8.115471 38 H 8.057640 10.296845 5.827834 3.491395 9.115184 39 H 6.624415 8.679266 4.887641 3.492254 7.493481 40 H 5.166292 7.237133 2.525506 5.645482 6.257440 41 H 4.125381 4.412214 4.937473 10.680392 4.472195 42 H 7.023891 6.025018 8.283457 14.883523 6.960081 43 H 6.650954 5.945693 7.440743 14.656870 6.868676 44 H 3.262782 3.968655 4.036852 10.875047 4.124949 45 H 2.522773 4.196164 2.737618 9.113430 3.756316 46 H 5.645346 6.910587 3.002135 9.651437 6.643483 47 H 6.656409 7.875536 3.486534 10.576389 7.732455 48 H 6.074531 6.861022 4.184768 11.331394 6.938715 11 12 13 14 15 11 C 0.000000 12 C 2.522646 0.000000 13 C 3.346215 1.553553 0.000000 14 C 4.760524 2.549242 1.563827 0.000000 15 C 5.839263 3.921329 2.560299 1.535519 0.000000 16 C 5.443121 2.968064 2.521203 1.506487 2.487516 17 C 7.220866 4.774926 4.810182 3.917148 4.683953 18 C 6.668602 4.355325 4.256164 3.668875 4.359642 19 C 10.330667 8.891808 8.888704 8.909276 9.277081 20 C 7.372846 5.318804 5.261106 4.931366 5.495074 21 C 8.341340 6.338657 6.491776 6.137508 6.787078 22 C 9.212266 7.410224 7.553799 7.333972 7.902523 23 C 9.215880 7.603602 7.587484 7.528030 7.942520 24 C 8.348950 6.779937 6.569545 6.589140 6.879232 25 C 7.384735 5.594784 5.322033 5.229780 5.568137 26 C 3.218339 2.512423 1.526215 2.538101 3.003492 27 C 3.606225 3.567818 2.533165 3.629247 3.682296 28 C 4.237707 4.702586 3.806448 4.778935 4.684896 29 C 4.539544 5.064445 4.351043 5.133800 5.126036 30 C 4.231997 4.383444 3.849077 4.427621 4.658713 31 C 3.575030 3.107886 2.562994 3.125104 3.624969 32 H 3.131932 4.461781 5.200848 6.636520 7.615858 33 H 1.080476 2.854820 3.539242 4.812919 5.838355 34 H 4.375830 2.655608 1.924541 2.487717 3.075444 35 H 4.872424 2.749958 2.166460 1.092104 2.154480 36 H 8.144776 5.732910 5.869199 4.953816 5.683868 37 H 8.579345 6.487974 6.781037 6.303468 7.067042 38 H 10.039845 8.262493 8.510156 8.263338 8.882913 39 H 8.602667 7.243191 6.914252 7.064374 7.216294 40 H 6.852454 5.129402 4.619192 4.608364 4.789478 41 H 3.913680 3.807971 2.725452 3.871149 3.833144 42 H 5.363026 6.109030 5.433898 6.185443 6.093877 43 H 4.886574 5.066513 4.698364 5.102206 5.371732 44 H 2.733433 1.090362 2.190367 2.807758 4.226717 45 H 3.308987 1.090312 2.180514 2.761997 4.198772 46 H 6.023851 4.220633 2.781890 2.169544 1.092036 47 H 6.795311 4.715334 3.510900 2.171498 1.092343 48 H 5.800478 4.242363 2.824898 2.173985 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734862 6.613644 5.702159 0.000000 20 C 3.596577 2.537506 1.474671 4.227569 0.000000 21 C 4.716930 3.034767 2.503542 3.719575 1.400257 22 C 5.972913 4.411625 3.775456 2.453550 2.420882 23 C 6.316428 5.202703 4.266742 1.435424 2.792145 24 C 5.538495 4.939360 3.764801 2.453766 2.421024 25 C 4.155888 3.756638 2.486853 3.720074 1.399872 26 C 3.866642 6.243130 5.748531 10.258704 6.749538 27 C 4.882171 7.240842 6.554875 10.498100 7.363952 28 C 6.137841 8.534719 7.908913 11.833916 8.745464 29 C 6.585742 8.991437 8.551319 12.879535 9.539209 30 C 5.874223 8.214220 7.955377 12.693980 9.079928 31 C 4.527838 6.848405 6.598278 11.451294 7.747365 32 H 6.812694 8.022339 7.120168 8.897798 7.200376 33 H 5.697678 7.608875 7.193547 11.235584 8.050095 34 H 2.452596 4.194880 3.175135 7.071901 3.772068 35 H 2.120056 4.267357 4.329141 9.790002 5.699097 36 H 3.489689 1.079781 2.208797 6.611432 2.940094 37 H 4.822889 2.753565 2.729232 4.584734 2.161150 38 H 6.859494 5.077102 4.648591 2.675420 3.403666 39 H 6.179932 5.875690 4.633375 2.675758 3.403988 40 H 3.778705 4.023037 2.686528 4.593559 2.150956 41 H 4.904060 7.143369 6.283359 9.740114 6.905367 42 H 7.650924 10.059243 9.629154 13.898168 10.611099 43 H 6.517848 8.773355 8.654957 13.585794 9.854588 44 H 3.356172 5.095558 4.951198 9.787963 6.059495 45 H 2.579615 3.931020 3.509207 8.030022 4.423531 46 H 2.771816 4.805727 4.202333 8.590438 5.102792 47 H 2.697398 4.501014 4.416685 9.468487 5.611671 48 H 3.440355 5.716456 5.412464 10.249615 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399699 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414419 2.789179 2.407556 1.386118 0.000000 26 C 8.005844 9.042391 8.997997 7.904699 6.702551 27 C 8.678797 9.581029 9.337496 8.131693 7.056566 28 C 10.061995 10.964322 10.697987 9.472028 8.421325 29 C 10.818295 11.820310 11.680836 10.510328 9.378121 30 C 10.293836 11.396407 11.419529 10.343121 9.121274 31 C 8.937366 10.064381 10.147702 9.121940 7.867680 32 H 7.958750 8.392522 8.116769 7.367815 6.879392 33 H 9.047121 10.005619 10.068177 9.183598 8.136060 34 H 5.091497 5.978206 5.818189 4.709136 3.526680 35 H 6.793399 8.061480 8.385695 7.534671 6.162434 36 H 2.942659 4.262013 5.272431 5.281559 4.281344 37 H 1.084394 2.133393 3.385685 3.873434 3.402003 38 H 2.146830 1.083859 2.157615 3.408535 3.873013 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872731 3.390734 2.142424 1.083569 41 H 8.238891 9.026193 8.650727 7.392184 6.418901 42 H 11.896290 12.887156 12.719669 11.529510 10.419234 43 H 11.021508 12.176251 12.282720 11.252639 9.998049 44 H 6.996805 8.149169 8.469526 7.717652 6.493486 45 H 5.341823 6.429252 6.724773 6.024440 4.851732 46 H 6.461534 7.448690 7.319057 6.159402 4.927918 47 H 6.816999 7.974592 8.117484 7.145018 5.828635 48 H 7.844078 8.946215 8.938028 7.824638 6.542563 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405786 1.385304 0.000000 29 C 2.825228 2.428910 1.384942 0.000000 30 C 2.443026 2.785964 2.380713 1.390395 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384315 32 H 5.559260 5.492127 6.269310 7.036596 7.090144 33 H 3.050292 3.544688 3.919481 3.900501 3.445981 34 H 3.196746 3.609145 4.993477 5.876974 5.634906 35 H 2.758503 4.040198 4.998734 5.055818 4.099586 36 H 7.296784 8.316038 9.604886 10.031245 9.209552 37 H 8.304570 9.118242 10.487075 11.129007 10.480217 38 H 10.013714 10.597169 11.981347 12.807212 12.337589 39 H 8.131720 8.174268 9.461533 10.592625 10.567048 40 H 5.898140 6.137360 7.480374 8.486052 8.320218 41 H 2.146048 1.081635 2.145984 3.402899 3.867492 42 H 3.908208 3.404895 2.147712 1.083161 2.162214 43 H 3.410133 3.868856 3.377244 2.162195 1.083384 44 H 2.752837 3.993137 4.928733 4.988022 4.059294 45 H 3.461363 4.469113 5.690048 6.121696 5.431060 46 H 3.332398 3.678395 4.770560 5.475978 5.248152 47 H 4.010141 4.742971 5.666642 5.989808 5.425348 48 H 2.668742 3.205902 3.956608 4.270773 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399138 0.000000 33 H 2.983709 4.162749 0.000000 34 H 4.434741 5.026419 4.940796 0.000000 35 H 2.823945 7.125579 4.717498 3.490627 0.000000 36 H 7.846077 8.836508 8.537607 5.235130 5.212424 37 H 9.101569 8.416464 9.218590 5.621971 6.806322 38 H 10.990918 9.139033 10.837262 6.998924 8.928237 39 H 9.422354 7.415673 9.463947 4.995820 8.072141 40 H 7.124650 6.526326 7.564014 2.752180 5.623857 41 H 3.367026 5.154338 4.127969 3.169600 4.522670 42 H 3.386797 7.794923 4.662496 6.930395 6.063093 43 H 2.135610 7.882643 3.961401 6.556474 4.572297 44 H 2.821859 5.161048 2.695775 3.633831 2.562406 45 H 4.113922 4.605657 3.796525 2.540056 3.070371 46 H 4.258877 7.390186 6.180686 2.647522 3.061410 47 H 4.432562 8.586673 6.758150 3.888591 2.512414 48 H 3.076604 7.833238 5.640922 3.742591 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726906 2.457345 0.000000 39 H 6.291913 4.957374 4.303540 0.000000 40 H 4.747530 4.298134 4.956573 2.472076 0.000000 41 H 8.219106 8.789838 10.064643 7.332276 5.454998 42 H 11.095169 12.212076 13.878567 11.571031 9.507458 43 H 9.719648 11.124201 13.085674 11.528951 9.238503 44 H 5.985629 7.000177 8.945340 8.242362 6.075996 45 H 4.836518 5.447526 7.241234 6.598982 4.561490 46 H 5.816585 6.899027 8.475618 6.380648 4.040585 47 H 5.392981 7.007400 8.908395 7.556024 5.157831 48 H 6.714274 8.125805 9.936706 8.085648 5.700138 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518454 0.000000 44 H 4.475962 5.984983 4.539071 0.000000 45 H 4.538476 7.176868 6.087649 1.771924 0.000000 46 H 3.518023 6.435826 6.082568 4.762072 4.411487 47 H 4.911858 6.909231 6.005750 4.906648 4.853105 48 H 3.563948 5.171981 4.573550 4.424023 4.756340 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774657 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): 0.2318990 0.0729716 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4710206542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4285642866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 0.000017 -0.000025 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 6.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3646 3574. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3646 3574. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002321 0.000000866 2 9 0.000000648 0.000001216 0.000000932 3 9 -0.000003205 -0.000000108 -0.000000252 4 8 -0.000004368 -0.000004192 0.000007428 5 7 0.000000782 -0.000001921 -0.000003290 6 7 0.000001220 0.000004640 0.000000055 7 7 -0.000000839 -0.000001042 0.000002742 8 7 0.000000387 0.000000017 0.000000600 9 7 -0.000001388 -0.000002919 -0.000003605 10 6 0.000008417 -0.000006223 -0.000000261 11 6 0.000000659 -0.000000503 -0.000000044 12 6 -0.000001708 -0.000000876 0.000001347 13 6 0.000001420 0.000002210 -0.000001135 14 6 -0.000001119 -0.000000003 0.000002959 15 6 -0.000000496 0.000004198 0.000001031 16 6 0.000000203 0.000000611 0.000001088 17 6 -0.000001304 0.000000989 0.000001384 18 6 0.000000500 0.000001941 -0.000003017 19 6 0.000000669 -0.000002339 0.000000875 20 6 0.000000231 0.000000266 -0.000000260 21 6 0.000000085 -0.000001732 0.000000670 22 6 0.000001625 -0.000000623 -0.000001313 23 6 -0.000000388 -0.000001438 -0.000002635 24 6 -0.000001550 -0.000001428 -0.000000178 25 6 0.000001069 -0.000001097 -0.000001354 26 6 -0.000001849 0.000001183 0.000000338 27 6 0.000000409 -0.000000509 -0.000001725 28 6 0.000000907 -0.000001211 0.000000077 29 6 -0.000001284 0.000001902 -0.000000495 30 6 0.000000248 0.000001001 0.000001408 31 6 -0.000000276 0.000001236 0.000000561 32 1 0.000003594 -0.000001847 -0.000001093 33 1 0.000001618 -0.000000672 0.000000208 34 1 0.000001365 0.000002158 -0.000004613 35 1 -0.000000906 0.000001890 0.000000514 36 1 0.000000585 0.000001515 0.000001119 37 1 0.000000901 0.000000147 0.000000651 38 1 0.000000785 -0.000001188 0.000000040 39 1 -0.000000765 -0.000002633 -0.000001982 40 1 -0.000001203 -0.000001210 -0.000000527 41 1 -0.000001358 -0.000000188 -0.000001284 42 1 -0.000001342 0.000000837 0.000000483 43 1 -0.000000124 0.000001873 0.000000832 44 1 0.000001332 0.000000265 0.000000441 45 1 0.000002252 0.000000544 0.000000020 46 1 -0.000002139 0.000000439 -0.000000013 47 1 -0.000002357 0.000001478 0.000000693 48 1 -0.000001906 0.000001023 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008417 RMS 0.000001899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005209 RMS 0.000000930 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= 6.37D-12 DEPred=-4.92D-10 R=-1.29D-02 Trust test=-1.29D-02 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00187 0.00242 0.00317 0.00379 Eigenvalues --- 0.00528 0.00643 0.00913 0.01000 0.01367 Eigenvalues --- 0.01690 0.01832 0.01927 0.01960 0.02041 Eigenvalues --- 0.02091 0.02129 0.02140 0.02154 0.02163 Eigenvalues --- 0.02187 0.02212 0.02229 0.02239 0.02270 Eigenvalues --- 0.02290 0.02337 0.02397 0.02472 0.02549 Eigenvalues --- 0.02667 0.02877 0.03483 0.04400 0.04597 Eigenvalues --- 0.04788 0.05074 0.05265 0.05465 0.05525 Eigenvalues --- 0.05713 0.05861 0.06204 0.06624 0.07055 Eigenvalues --- 0.07915 0.08124 0.08378 0.08768 0.12032 Eigenvalues --- 0.12820 0.13662 0.14727 0.14786 0.15189 Eigenvalues --- 0.15562 0.15692 0.15765 0.15875 0.15973 Eigenvalues --- 0.15978 0.16054 0.16083 0.16462 0.17242 Eigenvalues --- 0.18259 0.18453 0.20055 0.20538 0.20898 Eigenvalues --- 0.21643 0.21949 0.22326 0.22844 0.23042 Eigenvalues --- 0.23355 0.23975 0.24175 0.24481 0.24691 Eigenvalues --- 0.24942 0.25287 0.25573 0.25865 0.27615 Eigenvalues --- 0.28105 0.29416 0.30024 0.30684 0.31412 Eigenvalues --- 0.31980 0.32667 0.32928 0.34313 0.34426 Eigenvalues --- 0.34590 0.34770 0.35093 0.35309 0.35383 Eigenvalues --- 0.35499 0.35513 0.35578 0.35619 0.35691 Eigenvalues --- 0.35750 0.35990 0.36075 0.36428 0.37034 Eigenvalues --- 0.37852 0.39220 0.40569 0.41228 0.41746 Eigenvalues --- 0.42578 0.43111 0.43581 0.44722 0.45706 Eigenvalues --- 0.46053 0.46421 0.47087 0.47347 0.47797 Eigenvalues --- 0.48156 0.48683 0.49198 0.50912 0.51460 Eigenvalues --- 0.51695 0.52500 0.53623 0.55859 0.59083 Eigenvalues --- 0.62456 0.64603 1.27288 Eigenvalue 1 is 6.94D-09 Eigenvector: D65 D36 D33 D63 D37 1 0.24033 -0.23393 -0.22686 0.22483 -0.22088 D67 D38 D34 D35 D30 1 0.21925 -0.21669 -0.21380 -0.20962 -0.20047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-4.59865888D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00173 -0.00244 0.29542 0.29785 0.40744 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84117 -0.00001 -0.00001 0.00000 -0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78839 0.00000 0.00001 0.00000 0.00001 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 -0.00001 0.00000 -0.00001 2.00890 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 -0.00001 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86966 0.00000 0.00001 0.00000 0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 -0.00001 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 -0.00001 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00001 0.00000 0.00001 2.09926 A67 2.13975 0.00000 -0.00001 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00001 0.00000 0.00001 3.14153 A85 3.14184 0.00000 0.00002 0.00000 0.00002 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12759 0.00000 0.00001 0.00000 0.00001 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 -0.00001 -0.00001 -3.11313 D5 1.26514 0.00000 -0.00004 0.00000 -0.00004 1.26511 D6 -0.84825 0.00000 -0.00003 0.00000 -0.00003 -0.84828 D7 -2.94932 0.00000 -0.00003 0.00000 -0.00004 -2.94935 D8 0.00508 0.00000 -0.00003 0.00000 -0.00003 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00606 0.00000 0.00001 0.00000 0.00001 -0.00606 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08135 0.00000 -0.00001 0.00000 -0.00002 -3.08136 D13 0.06784 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.739050D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927858 6.677465 2 9 0 -2.006635 10.812440 2.835591 3 9 0 2.412517 9.468892 0.000288 4 8 0 1.072988 8.393389 4.471686 5 7 0 1.117136 11.170054 5.084221 6 7 0 2.152186 10.906940 5.913879 7 7 0 2.698829 12.551846 4.461750 8 7 0 -0.511451 7.358169 6.486305 9 7 0 3.789860 4.281550 11.978320 10 6 0 3.071489 11.760098 5.502103 11 6 0 1.463186 12.146036 4.227223 12 6 0 -0.104860 10.396225 5.145456 13 6 0 -0.064430 9.169047 4.193656 14 6 0 -1.365223 8.319591 4.372333 15 6 0 -1.373931 7.104410 3.433678 16 6 0 -1.499467 7.859424 5.800521 17 6 0 -2.209283 7.235698 8.040678 18 6 0 -0.890995 7.007046 7.765405 19 6 0 2.997840 4.743919 11.268240 20 6 0 0.109624 6.428804 8.681406 21 6 0 -0.108408 6.398260 10.064248 22 6 0 0.832824 5.843355 10.916334 23 6 0 2.017466 5.315878 10.389506 24 6 0 2.251191 5.348612 9.010401 25 6 0 1.300491 5.902351 8.167274 26 6 0 0.062705 9.652294 2.751558 27 6 0 1.188251 9.325193 1.997437 28 6 0 1.313659 9.799303 0.701846 29 6 0 0.353474 10.599923 0.105925 30 6 0 -0.775089 10.932393 0.846874 31 6 0 -0.898897 10.457692 2.141345 32 1 0 4.042807 11.817545 5.972700 33 1 0 0.793164 12.525541 3.469282 34 1 0 0.904148 7.946043 5.320587 35 1 0 -2.219750 8.957267 4.136017 36 1 0 -2.757810 7.022116 8.945900 37 1 0 -1.011550 6.825386 10.485921 38 1 0 0.658249 5.825187 11.985888 39 1 0 3.169847 4.940054 8.605225 40 1 0 1.475258 5.923986 7.098112 41 1 0 1.961446 8.705066 2.430503 42 1 0 0.486047 10.953363 -0.909330 43 1 0 -1.558318 11.555702 0.432435 44 1 0 -0.946317 11.045123 4.900978 45 1 0 -0.210038 10.061581 6.177797 46 1 0 -0.494882 6.482311 3.614817 47 1 0 -2.270647 6.503218 3.600064 48 1 0 -1.365158 7.426831 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.728005 5.419684 0.000000 4 O 4.649051 4.244137 4.790036 0.000000 5 N 5.471992 3.865510 5.515282 2.843768 0.000000 6 N 5.994160 5.174996 6.091495 3.092333 1.352365 7 N 7.660711 5.273644 5.430582 4.465000 2.190565 8 N 2.553176 5.243594 7.421129 2.764203 4.375911 9 N 9.348825 12.642838 13.125503 8.979875 10.105618 10 C 7.269417 5.813405 5.996151 4.048518 2.083812 11 C 6.607077 3.969229 5.092672 3.780790 1.344150 12 C 4.096425 3.020837 5.802575 2.419224 1.447699 13 C 4.035570 2.883963 4.879499 1.404516 2.488621 14 C 2.848937 2.997879 5.891263 2.441350 3.846300 15 C 3.717701 3.808873 5.631707 2.954038 5.045707 16 C 1.733226 4.215249 7.178907 2.944223 4.280183 17 C 1.717993 6.318787 9.539185 4.985103 5.940105 18 C 2.539594 6.326827 8.790388 4.077715 5.343404 19 C 8.191564 11.531751 12.232526 7.950901 9.114512 20 C 3.986055 7.607126 9.481943 4.744407 6.036080 21 C 4.704285 8.679961 10.819756 6.054171 7.005186 22 C 6.078600 9.902158 11.610340 6.934972 7.903676 23 C 6.760586 10.171884 11.195510 6.736743 7.951604 24 C 6.292508 9.279589 9.908828 5.590953 7.112675 25 C 4.975486 7.966988 8.980895 4.462555 6.106351 26 C 5.265280 2.373851 3.622808 2.358888 2.976027 27 C 6.429407 3.622389 2.346930 2.646403 3.596777 28 C 7.599792 4.074760 1.344933 4.030659 4.595954 29 C 7.843681 3.614742 2.351606 4.944327 5.068694 30 C 6.923997 2.342241 3.608237 4.795956 4.646731 31 C 5.600117 1.354588 4.065380 3.685128 3.637632 32 H 8.070168 6.888210 6.621459 4.774694 3.125411 33 H 6.765017 3.342926 4.898911 4.261197 2.133151 34 H 4.126558 4.781641 5.735837 0.974299 3.239673 35 H 2.848932 2.275564 6.230883 3.357493 4.114648 36 H 2.453862 7.229571 10.618049 6.047644 6.865359 37 H 4.432330 8.684143 11.342877 6.555528 7.251607 38 H 6.777279 10.756497 12.649452 7.951786 8.741349 39 H 7.114967 9.724688 9.753402 5.780007 7.444729 40 H 4.914971 7.361361 7.988987 3.627380 5.630740 41 H 6.571632 4.511185 2.587052 2.247872 3.719038 42 H 8.877852 4.500862 2.596603 5.987763 6.030579 43 H 7.363402 2.555110 4.506558 5.765375 5.380139 44 H 4.130590 2.333289 6.146790 3.360592 2.075337 45 H 3.542146 3.868061 6.737261 2.709213 2.045974 46 H 4.208270 4.652161 5.517015 2.616230 5.170365 47 H 3.467226 4.384463 6.609510 3.938574 5.954758 48 H 4.613243 3.474521 4.914477 3.348396 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473970 6.432651 0.000000 9 N 9.129907 11.228845 7.624243 0.000000 10 C 1.320060 1.359439 5.760477 9.918978 0.000000 11 C 2.203382 1.321551 5.650337 11.284637 2.088278 12 C 2.438352 3.602059 3.345591 9.962234 3.475132 13 C 3.300428 4.376163 2.955561 9.967154 4.273121 14 C 4.630648 5.868261 2.474295 10.036517 5.726943 15 C 5.748402 6.878871 3.182262 10.375170 6.761329 16 C 4.757602 6.437144 1.302971 8.885008 6.016474 17 C 6.084710 8.072157 2.305148 7.760266 7.402778 18 C 5.281881 7.385512 1.379652 6.862024 6.589031 19 C 8.207748 10.362501 6.482000 1.159868 9.081879 20 C 5.646677 7.874079 2.463315 5.387436 6.877740 21 C 6.531771 8.782663 3.726331 4.831214 7.724909 22 C 7.239141 9.494603 4.871026 3.508719 8.326667 23 C 7.163055 9.378794 5.079504 2.595292 8.156326 24 C 6.363431 8.530955 4.247537 3.509225 7.354468 25 C 5.554194 7.739641 2.868483 4.831979 6.674786 26 C 3.992536 4.275665 4.420520 11.307948 4.589239 27 C 4.332391 4.331971 5.187302 11.481494 4.664550 28 C 5.394004 4.861283 6.538358 12.795938 5.475139 29 C 6.087853 5.318262 7.208766 13.881078 6.152426 30 C 5.851848 5.268592 6.681898 13.747056 6.095278 31 C 4.872673 4.765857 5.351246 12.525783 5.362361 32 H 2.099312 2.151382 6.394614 9.639640 1.080843 33 H 3.231543 2.148777 6.124229 12.220773 3.147861 34 H 3.267492 5.017161 1.925725 8.129037 4.390596 35 H 5.106451 6.100780 3.316512 10.930666 6.141601 36 H 6.956512 8.969973 3.347935 7.718695 8.263713 37 H 6.897236 9.102191 4.065819 5.634882 8.115482 38 H 8.057626 10.296823 5.827834 3.491398 9.115173 39 H 6.624402 8.679264 4.887644 3.492250 7.493467 40 H 5.166282 7.237131 2.525510 5.645477 6.257428 41 H 4.125354 4.412190 4.937498 10.680421 4.472152 42 H 7.023842 6.024953 8.283468 14.883540 6.960014 43 H 6.650937 5.945669 7.440736 14.656866 6.868655 44 H 3.262788 3.968655 4.036831 10.875020 4.124961 45 H 2.522773 4.196158 2.737602 9.113396 3.756320 46 H 5.645351 6.910596 3.002140 9.651453 6.643485 47 H 6.656422 7.875538 3.486559 10.576423 7.732461 48 H 6.074523 6.861011 4.184776 11.331407 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553552 0.000000 14 C 4.760528 2.549243 1.563829 0.000000 15 C 5.839258 3.921322 2.560290 1.535518 0.000000 16 C 5.443126 2.968063 2.521202 1.506484 2.487519 17 C 7.220864 4.774917 4.810177 3.917143 4.683961 18 C 6.668592 4.355304 4.256154 3.668870 4.359652 19 C 10.330654 8.891782 8.888700 8.909280 9.277104 20 C 7.372829 5.318776 5.261095 4.931365 5.495091 21 C 8.341324 6.338631 6.491767 6.137507 6.787094 22 C 9.212239 7.410190 7.553786 7.333969 7.902541 23 C 9.215857 7.603569 7.587473 7.528031 7.942541 24 C 8.348935 6.779909 6.569540 6.589146 6.879257 25 C 7.384719 5.594756 5.322025 5.229785 5.568160 26 C 3.218335 2.512420 1.526217 2.538106 3.003485 27 C 3.606201 3.567810 2.533173 3.629269 3.682314 28 C 4.237664 4.702572 3.806454 4.778957 4.684922 29 C 4.539496 5.064428 4.351046 5.133816 5.126059 30 C 4.231969 4.383434 3.849075 4.427624 4.658715 31 C 3.575028 3.107886 2.562991 3.125099 3.624953 32 H 3.131939 4.461796 5.200859 6.636538 7.615860 33 H 1.080476 2.854820 3.539243 4.812915 5.838342 34 H 4.375832 2.655590 1.924540 2.487723 3.075453 35 H 4.872431 2.749969 2.166467 1.092105 2.154476 36 H 8.144770 5.732899 5.869193 4.953812 5.683879 37 H 8.579332 6.487954 6.781030 6.303466 7.067057 38 H 10.039817 8.262459 8.510143 8.263335 8.882931 39 H 8.602661 7.243170 6.914251 7.064383 7.216318 40 H 6.852449 5.129382 4.619190 4.608375 4.789504 41 H 3.913660 3.807966 2.725465 3.871178 3.833171 42 H 5.362970 6.109010 5.433901 6.185460 6.093905 43 H 4.886552 5.066507 4.698362 5.102205 5.371728 44 H 2.733434 1.090362 2.190363 2.807752 4.226706 45 H 3.308983 1.090311 2.180512 2.762007 4.198773 46 H 6.023856 4.220627 2.781886 2.169544 1.092036 47 H 6.795309 4.715333 3.510895 2.171498 1.092344 48 H 5.800467 4.242357 2.824888 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613642 5.702160 0.000000 20 C 3.596575 2.537508 1.474673 4.227569 0.000000 21 C 4.716929 3.034768 2.503545 3.719573 1.400258 22 C 5.972911 4.411625 3.775458 2.453547 2.420883 23 C 6.316426 5.202703 4.266744 1.435424 2.792145 24 C 5.538497 4.939361 3.764804 2.453767 2.421025 25 C 4.155890 3.756641 2.486857 3.720074 1.399873 26 C 3.866644 6.243128 5.748525 10.258705 6.749532 27 C 4.882187 7.240855 6.554885 10.498117 7.363962 28 C 6.137858 8.534732 7.908924 11.833937 8.745476 29 C 6.585753 8.991442 8.551322 12.879547 9.539212 30 C 5.874222 8.214212 7.955367 12.693978 9.079919 31 C 4.527830 6.848392 6.598263 11.451287 7.747351 32 H 6.812721 8.022374 7.120189 8.897802 7.200385 33 H 5.697673 7.608862 7.193529 11.235568 8.050072 34 H 2.452592 4.194870 3.175121 7.071896 3.772053 35 H 2.120056 4.267351 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208799 6.611426 2.940095 37 H 4.822890 2.753568 2.729238 4.584729 2.161154 38 H 6.859492 5.077102 4.648594 2.675416 3.403667 39 H 6.179934 5.875691 4.633378 2.675762 3.403989 40 H 3.778711 4.023041 2.686532 4.593559 2.150957 41 H 4.904085 7.143395 6.283381 9.740143 6.905389 42 H 7.650936 10.059248 9.629158 13.898183 10.611104 43 H 6.517843 8.773342 8.654943 13.585787 9.854574 44 H 3.356163 5.095539 4.951169 9.787930 6.059460 45 H 2.579624 3.931020 3.509186 8.029982 4.423495 46 H 2.771810 4.805726 4.202337 8.590460 5.102804 47 H 2.697410 4.501038 4.416712 9.468527 5.611708 48 H 3.440361 5.716468 5.412472 10.249633 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005838 9.042381 8.997991 7.904699 6.702549 27 C 8.678807 9.581035 9.337506 8.131709 7.056580 28 C 10.062005 10.964328 10.698000 9.472049 8.421344 29 C 10.818295 11.820307 11.680841 10.510342 9.378133 30 C 10.293824 11.396391 11.419520 10.343121 9.121273 31 C 8.937351 10.064363 10.147689 9.121934 7.867672 32 H 7.958769 8.392524 8.116764 7.367809 6.879387 33 H 9.047098 10.005587 10.068151 9.183581 8.136041 34 H 5.091485 5.978191 5.818177 4.709130 3.526669 35 H 6.793394 8.061474 8.385693 7.534675 6.162438 36 H 2.942656 4.262012 5.272429 5.281559 4.281347 37 H 1.084394 2.133391 3.385684 3.873435 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873251 3.408644 2.157054 1.083982 2.147629 40 H 3.395718 3.872731 3.390732 2.142424 1.083568 41 H 8.238915 9.026212 8.650750 7.392212 6.418927 42 H 11.896291 12.887155 12.719677 11.529528 10.419250 43 H 11.021490 12.176231 12.282707 11.252636 9.998044 44 H 6.996769 8.149125 8.469487 7.717620 6.493453 45 H 5.341792 6.429208 6.724727 6.024398 4.851691 46 H 6.461547 7.448706 7.319076 6.159426 4.927939 47 H 6.817035 7.974632 8.117525 7.145060 5.828677 48 H 7.844092 8.946230 8.938044 7.824656 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394075 1.384314 32 H 5.559252 5.492087 6.269246 7.036535 7.090113 33 H 3.050287 3.544665 3.919438 3.900449 3.445948 34 H 3.196752 3.609167 4.993500 5.876991 5.634912 35 H 2.758512 4.040218 4.998753 5.055832 4.099589 36 H 7.296780 8.316050 9.604898 10.031249 9.209543 37 H 8.304565 9.118251 10.487083 11.129004 10.480203 38 H 10.013704 10.597174 11.981351 12.807205 12.337570 39 H 8.131725 8.174290 9.461561 10.592647 10.567056 40 H 5.898145 6.137382 7.480402 8.486074 8.320227 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752835 3.993130 4.928719 4.988005 4.059284 45 H 3.461361 4.469104 5.690034 6.121682 5.431053 46 H 3.332402 3.678427 4.770604 5.476016 5.248167 47 H 4.010133 4.742987 5.666665 5.989825 5.425342 48 H 2.668731 3.205911 3.956630 4.270797 3.875400 31 32 33 34 35 31 C 0.000000 32 H 6.399134 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434741 5.026426 4.940795 0.000000 35 H 2.823941 7.125603 4.717496 3.490633 0.000000 36 H 7.846063 8.836541 8.537591 5.235119 5.212417 37 H 9.101554 8.416492 9.218567 5.621961 6.806317 38 H 10.990898 9.139038 10.837229 6.998910 8.928229 39 H 9.422354 7.415668 9.463940 4.995819 8.072149 40 H 7.124650 6.526324 7.564006 2.752176 5.623867 41 H 3.367027 5.154294 4.127951 3.169634 4.522697 42 H 3.386795 7.794850 4.662436 6.930414 6.063106 43 H 2.135611 7.882620 3.961375 6.556478 4.572294 44 H 2.821861 5.161064 2.695772 3.633812 2.562409 45 H 4.113925 4.605666 3.796521 2.540024 3.070395 46 H 4.258873 7.390193 6.180685 2.647536 3.061408 47 H 4.432541 8.586686 6.758137 3.888607 2.512407 48 H 3.076589 7.833225 5.640906 3.742597 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726904 2.457342 0.000000 39 H 6.291912 4.957376 4.303542 0.000000 40 H 4.747533 4.298138 4.956574 2.472073 0.000000 41 H 8.219130 8.789861 10.064662 7.332308 5.455031 42 H 11.095173 12.212073 13.878562 11.571060 9.507486 43 H 9.719633 11.124181 13.085650 11.528956 9.238509 44 H 5.985607 7.000144 8.945296 8.242337 6.075975 45 H 4.836516 5.447505 7.241193 6.598944 4.561457 46 H 5.816586 6.899037 8.475633 6.380672 4.040609 47 H 5.393009 7.007435 8.908434 7.556064 5.157873 48 H 6.714288 8.125820 9.936720 8.085666 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475958 5.984962 4.539065 0.000000 45 H 4.538468 7.176850 6.087647 1.771928 0.000000 46 H 3.518066 6.435870 6.082577 4.762064 4.411482 47 H 4.911885 6.909253 6.005737 4.906641 4.853119 48 H 3.563960 5.172010 4.573552 4.424018 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722183729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297619527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000043 -0.000004 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3671 3571. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3671 3571. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002141 0.000001299 2 9 0.000000493 0.000001964 0.000001278 3 9 -0.000001377 -0.000000695 -0.000000846 4 8 -0.000000210 0.000000139 -0.000000873 5 7 0.000001402 -0.000000640 -0.000000102 6 7 0.000002022 -0.000000997 -0.000000432 7 7 0.000002347 -0.000001896 -0.000000532 8 7 -0.000000702 0.000000512 0.000000221 9 7 -0.000000071 -0.000002902 -0.000001917 10 6 0.000001989 -0.000001538 -0.000000194 11 6 0.000001429 -0.000000438 0.000000031 12 6 0.000001069 0.000000190 0.000000138 13 6 -0.000000473 0.000000914 -0.000000131 14 6 -0.000000436 0.000001160 0.000000322 15 6 -0.000001757 0.000001465 0.000000657 16 6 -0.000000131 0.000000995 0.000000552 17 6 0.000000267 0.000001284 0.000000854 18 6 0.000000424 0.000000515 0.000000297 19 6 0.000000037 -0.000002642 -0.000001421 20 6 -0.000000009 -0.000000333 0.000000013 21 6 0.000000693 0.000000161 -0.000000963 22 6 0.000000647 -0.000001577 -0.000000434 23 6 -0.000000361 -0.000001817 -0.000001081 24 6 -0.000000559 -0.000001538 -0.000001233 25 6 -0.000001195 -0.000001069 -0.000000703 26 6 -0.000000081 0.000000513 0.000000172 27 6 -0.000001077 0.000000106 -0.000000226 28 6 -0.000001451 0.000000138 0.000000125 29 6 -0.000000751 0.000000418 -0.000000018 30 6 -0.000000288 0.000001446 0.000000616 31 6 -0.000000205 0.000001155 0.000001126 32 1 0.000002263 -0.000002430 -0.000001045 33 1 0.000001858 -0.000000001 0.000000387 34 1 -0.000000460 -0.000000868 0.000000469 35 1 -0.000000254 0.000001762 0.000001115 36 1 0.000000512 0.000001271 0.000001074 37 1 0.000000862 0.000000062 0.000000261 38 1 0.000001039 -0.000001175 -0.000000562 39 1 -0.000001014 -0.000002196 -0.000001471 40 1 -0.000001032 -0.000000844 -0.000000838 41 1 -0.000001095 -0.000000613 -0.000000558 42 1 -0.000000978 0.000000690 0.000000272 43 1 -0.000000171 0.000001940 0.000001246 44 1 0.000001362 0.000000671 0.000001043 45 1 0.000001389 0.000000454 0.000000630 46 1 -0.000001969 0.000000697 -0.000000073 47 1 -0.000002012 0.000001913 0.000000755 48 1 -0.000001889 0.000001532 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000924 RMS 0.000000178 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -3.89D-10 DEPred=-6.74D-10 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00203 0.00316 0.00386 0.00517 Eigenvalues --- 0.00705 0.00838 0.01145 0.01378 0.01575 Eigenvalues --- 0.01755 0.01849 0.01876 0.01955 0.02033 Eigenvalues --- 0.02101 0.02131 0.02154 0.02164 0.02177 Eigenvalues --- 0.02214 0.02221 0.02238 0.02241 0.02283 Eigenvalues --- 0.02329 0.02381 0.02458 0.02537 0.02617 Eigenvalues --- 0.02873 0.03222 0.03405 0.04229 0.04447 Eigenvalues --- 0.04667 0.04985 0.05343 0.05495 0.05606 Eigenvalues --- 0.05727 0.05883 0.06554 0.06958 0.07393 Eigenvalues --- 0.08103 0.08368 0.08722 0.09197 0.11441 Eigenvalues --- 0.13024 0.13114 0.14086 0.14719 0.15007 Eigenvalues --- 0.15410 0.15626 0.15673 0.15844 0.15947 Eigenvalues --- 0.15983 0.16008 0.16067 0.16196 0.16843 Eigenvalues --- 0.18299 0.18758 0.20028 0.20698 0.21168 Eigenvalues --- 0.21388 0.21940 0.22398 0.22853 0.23007 Eigenvalues --- 0.23563 0.23831 0.24285 0.24773 0.24851 Eigenvalues --- 0.24997 0.25205 0.25538 0.26566 0.27264 Eigenvalues --- 0.28329 0.29123 0.30587 0.31265 0.31747 Eigenvalues --- 0.32048 0.32637 0.33943 0.34309 0.34580 Eigenvalues --- 0.34607 0.34871 0.35061 0.35312 0.35382 Eigenvalues --- 0.35482 0.35520 0.35552 0.35610 0.35672 Eigenvalues --- 0.35743 0.35987 0.36164 0.36435 0.37025 Eigenvalues --- 0.38509 0.39132 0.39734 0.40398 0.41453 Eigenvalues --- 0.42349 0.43264 0.44040 0.45197 0.45618 Eigenvalues --- 0.46003 0.46335 0.47171 0.47372 0.47901 Eigenvalues --- 0.48511 0.48711 0.49662 0.49983 0.50500 Eigenvalues --- 0.52104 0.52887 0.53024 0.55798 0.60152 Eigenvalues --- 0.63385 0.67491 1.26820 Eigenvalue 1 is 3.73D-09 Eigenvector: D2 D27 D40 D46 D89 1 0.22862 -0.22302 -0.19516 -0.16646 -0.16281 D41 D60 D76 D93 D4 1 -0.15815 0.15730 0.14936 0.14878 -0.14658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-2.03804787D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.10825 -0.00814 0.07979 0.56385 0.47275 Iteration 1 RMS(Cart)= 0.00005905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00001 3.24654 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54156 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00001 0.00001 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 -0.00001 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 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0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.144831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992937 7.927823 6.677435 2 9 0 -2.006605 10.812488 2.835598 3 9 0 2.412552 9.468863 0.000338 4 8 0 1.072949 8.393375 4.471716 5 7 0 1.117127 11.170017 5.084267 6 7 0 2.152166 10.906870 5.913930 7 7 0 2.698860 12.551769 4.461814 8 7 0 -0.511488 7.358129 6.486272 9 7 0 3.790001 4.281750 11.978262 10 6 0 3.071489 11.760017 5.502171 11 6 0 1.463207 12.145993 4.227278 12 6 0 -0.104888 10.396206 5.145478 13 6 0 -0.064458 9.169048 4.193663 14 6 0 -1.365258 8.319605 4.372319 15 6 0 -1.373987 7.104441 3.433642 16 6 0 -1.499500 7.859390 5.800491 17 6 0 -2.209304 7.235684 8.040656 18 6 0 -0.891018 7.007020 7.765378 19 6 0 2.997920 4.744045 11.268206 20 6 0 0.109610 6.428789 8.681379 21 6 0 -0.108407 6.398255 10.064223 22 6 0 0.832848 5.843378 10.916303 23 6 0 2.017497 5.315930 10.389472 24 6 0 2.251204 5.348653 9.010367 25 6 0 1.300480 5.902357 8.167243 26 6 0 0.062707 9.652298 2.751576 27 6 0 1.188260 9.325187 1.997470 28 6 0 1.313679 9.799280 0.701876 29 6 0 0.353503 10.599890 0.105930 30 6 0 -0.775056 10.932390 0.846876 31 6 0 -0.898880 10.457704 2.141355 32 1 0 4.042807 11.817440 5.972768 33 1 0 0.793212 12.525508 3.469318 34 1 0 0.904092 7.946036 5.320617 35 1 0 -2.219785 8.957295 4.136022 36 1 0 -2.757819 7.022132 8.945893 37 1 0 -1.011547 6.825379 10.485902 38 1 0 0.658294 5.825234 11.985862 39 1 0 3.169873 4.940128 8.605189 40 1 0 1.475240 5.923997 7.098078 41 1 0 1.961455 8.705071 2.430547 42 1 0 0.486083 10.953318 -0.909328 43 1 0 -1.558271 11.555711 0.432427 44 1 0 -0.946333 11.045121 4.900999 45 1 0 -0.210062 10.061542 6.177816 46 1 0 -0.494962 6.482311 3.614782 47 1 0 -2.270723 6.503269 3.600004 48 1 0 -1.365191 7.426871 2.390076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904473 0.000000 3 F 8.727987 5.419685 0.000000 4 O 4.649017 4.244130 4.790035 0.000000 5 N 5.471986 3.865493 5.515287 2.843750 0.000000 6 N 5.994143 5.174980 6.091489 3.092305 1.352366 7 N 7.660706 5.273621 5.430567 4.464967 2.190564 8 N 2.553171 5.243605 7.421088 2.764165 4.375899 9 N 9.348843 12.642764 13.125325 8.979758 10.105426 10 C 7.269403 5.813386 5.996145 4.048491 2.083813 11 C 6.607076 3.969207 5.092671 3.780767 1.344148 12 C 4.096417 3.020822 5.802581 2.419212 1.447705 13 C 4.035561 2.883950 4.879492 1.404520 2.488613 14 C 2.848928 2.997884 5.891254 2.441347 3.846291 15 C 3.717681 3.808868 5.631691 2.954055 5.045703 16 C 1.733225 4.215274 7.178882 2.944194 4.280183 17 C 1.717995 6.318801 9.539149 4.985054 5.940063 18 C 2.539599 6.326835 8.790340 4.077664 5.343364 19 C 8.191580 11.531702 12.232392 7.950811 9.114362 20 C 3.986062 7.607124 9.481881 4.744353 6.036020 21 C 4.704298 8.679955 10.819688 6.054109 7.005112 22 C 6.078614 9.902138 11.610250 6.934900 7.903578 23 C 6.760596 10.171852 11.195402 6.736667 7.951491 24 C 6.292512 9.279558 9.908723 5.590882 7.112571 25 C 4.975487 7.966972 8.980813 4.462495 6.106275 26 C 5.265278 2.373848 3.622807 2.358889 2.976024 27 C 6.429394 3.622387 2.346928 2.646405 3.596772 28 C 7.599776 4.074757 1.344937 4.030659 4.595966 29 C 7.843678 3.614747 2.351607 4.944330 5.068728 30 C 6.924004 2.342243 3.608239 4.795955 4.646752 31 C 5.600125 1.354585 4.065383 3.685125 3.637637 32 H 8.070153 6.888189 6.621441 4.774667 3.125411 33 H 6.765031 3.342905 4.898895 4.261172 2.133153 34 H 4.126515 4.781634 5.735837 0.974298 3.239645 35 H 2.848922 2.275585 6.230902 3.357498 4.114643 36 H 2.453866 7.229580 10.618012 6.047590 6.865297 37 H 4.432348 8.684142 11.342818 6.555468 7.251537 38 H 6.777298 10.756473 12.649357 7.951709 8.741238 39 H 7.114970 9.724645 9.753278 5.779931 7.444607 40 H 4.914964 7.361341 7.988902 3.627319 5.630667 41 H 6.571619 4.511183 2.587042 2.247881 3.719016 42 H 8.877848 4.500866 2.596610 5.987767 6.030618 43 H 7.363421 2.555115 4.506559 5.765375 5.380160 44 H 4.130600 2.333276 6.146803 3.360587 2.075344 45 H 3.542142 3.868063 6.737256 2.709184 2.045970 46 H 4.208234 4.652163 5.517004 2.616265 5.170377 47 H 3.467208 4.384455 6.609494 3.938594 5.954754 48 H 4.613238 3.474522 4.914461 3.348415 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473946 6.432625 0.000000 9 N 9.129668 11.228570 7.624229 0.000000 10 C 1.320061 1.359436 5.760451 9.918694 0.000000 11 C 2.203381 1.321552 5.650320 11.284416 2.088276 12 C 2.438358 3.602063 3.345588 9.962111 3.475137 13 C 3.300420 4.376144 2.955558 9.967072 4.273111 14 C 4.630635 5.868244 2.474299 10.036500 5.726930 15 C 5.748395 6.878852 3.182265 10.375205 6.761320 16 C 4.757591 6.437135 1.302968 8.884998 6.016463 17 C 6.084652 8.072109 2.305143 7.760292 7.402721 18 C 5.281823 7.385458 1.379649 6.862028 6.588971 19 C 8.207556 10.362286 6.481996 1.159866 9.081654 20 C 5.646593 7.873997 2.463317 5.387438 6.877651 21 C 6.531671 8.782566 3.726334 4.831224 7.724801 22 C 7.239011 9.494469 4.871025 3.508731 8.326522 23 C 7.162906 9.378633 5.079500 2.595294 8.156156 24 C 6.363293 8.530804 4.247531 3.509213 7.354311 25 C 5.554092 7.739532 2.868478 4.831972 6.674674 26 C 3.992528 4.275647 4.420505 11.307840 4.589229 27 C 4.332378 4.331944 5.187273 11.481355 4.664534 28 C 5.394008 4.861281 6.538324 12.795788 5.475145 29 C 6.087881 5.318294 7.208744 13.880947 6.152459 30 C 5.851865 5.268611 6.681885 13.746945 6.095296 31 C 4.872675 4.765855 5.351238 12.525684 5.362362 32 H 2.099315 2.151375 6.394587 9.639320 1.080842 33 H 3.231544 2.148775 6.124219 12.220574 3.147859 34 H 3.267453 5.017122 1.925683 8.128942 4.390561 35 H 5.106443 6.100775 3.316517 10.930644 6.141595 36 H 6.956432 8.969905 3.347930 7.718738 8.263632 37 H 6.897143 9.102104 4.065823 5.634896 8.115381 38 H 8.057483 10.296673 5.827834 3.491417 9.115010 39 H 6.624244 8.679083 4.887633 3.492226 7.493283 40 H 5.166184 7.237023 2.525497 5.645466 6.257321 41 H 4.125318 4.412131 4.937469 10.680271 4.472107 42 H 7.023876 6.024997 8.283443 14.883402 6.960057 43 H 6.650956 5.945692 7.440732 14.656767 6.868676 44 H 3.262797 3.968666 4.036842 10.874912 4.124970 45 H 2.522764 4.196156 2.737598 9.113269 3.756313 46 H 5.645360 6.910592 3.002131 9.651486 6.643492 47 H 6.656418 7.875521 3.486580 10.576518 7.732455 48 H 6.074516 6.860991 4.184777 11.331421 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346206 1.553546 0.000000 14 C 4.760515 2.549231 1.563826 0.000000 15 C 5.839244 3.921315 2.560292 1.535517 0.000000 16 C 5.443124 2.968067 2.521200 1.506484 2.487504 17 C 7.220826 4.774884 4.810158 3.917141 4.683968 18 C 6.668550 4.355278 4.256138 3.668872 4.359665 19 C 10.330481 8.891689 8.888643 8.909276 9.277145 20 C 7.372765 5.318740 5.261076 4.931371 5.495117 21 C 8.341246 6.338586 6.491741 6.137509 6.787119 22 C 9.212132 7.410129 7.553750 7.333969 7.902570 23 C 9.215728 7.603499 7.587431 7.528029 7.942575 24 C 8.348815 6.779847 6.569501 6.589145 6.879292 25 C 7.384633 5.594712 5.321998 5.229789 5.568191 26 C 3.218325 2.512421 1.526210 2.538103 3.003478 27 C 3.606187 3.567810 2.533168 3.629264 3.682310 28 C 4.237673 4.702579 3.806445 4.778943 4.684896 29 C 4.539536 5.064450 4.351041 5.133802 5.126018 30 C 4.231994 4.383446 3.849065 4.427610 4.658677 31 C 3.575031 3.107887 2.562979 3.125089 3.624929 32 H 3.131935 4.461803 5.200849 6.636525 7.615850 33 H 1.080477 2.854825 3.539223 4.812902 5.838321 34 H 4.375802 2.655569 1.924545 2.487724 3.075483 35 H 4.872428 2.749955 2.166471 1.092109 2.154480 36 H 8.144713 5.732850 5.869168 4.953810 5.683896 37 H 8.579261 6.487909 6.781006 6.303468 7.067079 38 H 10.039697 8.262389 8.510102 8.263333 8.882961 39 H 8.602517 7.243096 6.914205 7.064380 7.216357 40 H 6.852363 5.129338 4.619162 4.608376 4.789534 41 H 3.913622 3.807960 2.725468 3.871187 3.833196 42 H 5.363018 6.109034 5.433896 6.185443 6.093858 43 H 4.886579 5.066520 4.698354 5.102195 5.371691 44 H 2.733442 1.090363 2.190361 2.807747 4.226699 45 H 3.308983 1.090313 2.180507 2.762000 4.198769 46 H 6.023858 4.220635 2.781904 2.169545 1.092035 47 H 6.795295 4.715325 3.510899 2.171500 1.092346 48 H 5.800453 4.242352 2.824891 2.173997 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226558 1.365996 0.000000 19 C 7.734860 6.613662 5.702166 0.000000 20 C 3.596577 2.537512 1.474675 4.227573 0.000000 21 C 4.716933 3.034778 2.503550 3.719577 1.400257 22 C 5.972912 4.411638 3.775461 2.453550 2.420881 23 C 6.316424 5.202715 4.266746 1.435428 2.792145 24 C 5.538491 4.939369 3.764802 2.453767 2.421023 25 C 4.155885 3.756644 2.486853 3.720075 1.399871 26 C 3.866639 6.243111 5.748503 10.258626 6.749502 27 C 4.882170 7.240826 6.554849 10.498012 7.363915 28 C 6.137836 8.534701 7.908884 11.833824 8.745425 29 C 6.585742 8.991426 8.551297 12.879451 9.539177 30 C 5.874219 8.214205 7.955352 12.693899 9.079895 31 C 4.527832 6.848386 6.598251 11.451217 7.747330 32 H 6.812709 8.022315 7.120127 8.897549 7.200290 33 H 5.697680 7.608842 7.193502 11.235416 8.050024 34 H 2.452558 4.194812 3.175062 7.071822 3.771997 35 H 2.120062 4.267344 4.329136 9.789993 5.699096 36 H 3.489687 1.079781 2.208799 6.611456 2.940098 37 H 4.822898 2.753579 2.729244 4.584733 2.161152 38 H 6.859495 5.077119 4.648599 2.675416 3.403666 39 H 6.179925 5.875698 4.633375 2.675757 3.403987 40 H 3.778698 4.023040 2.686523 4.593561 2.150954 41 H 4.904071 7.143364 6.283342 9.740030 6.905338 42 H 7.650922 10.059231 9.629132 13.898083 10.611067 43 H 6.517849 8.773348 8.654939 13.585719 9.854561 44 H 3.356183 5.095523 4.951160 9.787850 6.059440 45 H 2.579632 3.930982 3.509153 8.029881 4.423450 46 H 2.771781 4.805716 4.202336 8.590500 5.102821 47 H 2.697405 4.501066 4.416751 9.468621 5.611765 48 H 3.440355 5.716480 5.412484 10.249658 6.538479 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399695 0.000000 24 C 2.789272 2.426743 1.399150 0.000000 25 C 2.414417 2.789174 2.407554 1.386118 0.000000 26 C 8.005803 9.042332 8.997931 7.904641 6.702506 27 C 8.678753 9.580965 9.337423 8.131629 7.056518 28 C 10.061949 10.964254 10.697911 9.471961 8.421276 29 C 10.818257 11.820252 11.680769 10.510269 9.378078 30 C 10.293798 11.396348 11.419462 10.343063 9.121231 31 C 8.937327 10.064324 10.147637 9.121884 7.867636 32 H 7.958652 8.392365 8.116575 7.367636 6.879265 33 H 9.047039 10.005500 10.068041 9.183475 8.135967 34 H 5.091421 5.978123 5.818112 4.709072 3.526617 35 H 6.793391 8.061468 8.385687 7.534672 6.162439 36 H 2.942664 4.262026 5.272447 5.281572 4.281353 37 H 1.084394 2.133393 3.385682 3.873431 3.402002 38 H 2.146831 1.083861 2.157611 3.408528 3.873010 39 H 3.873246 3.408636 2.157050 1.083981 2.147630 40 H 3.395713 3.872726 3.390732 2.142426 1.083569 41 H 8.238855 9.026134 8.650659 7.392125 6.418861 42 H 11.896252 12.887097 12.719601 11.529452 10.419193 43 H 11.021476 12.176200 12.282660 11.252587 9.998012 44 H 6.996739 8.149080 8.469431 7.717571 6.493423 45 H 5.341738 6.429139 6.724649 6.024326 4.851637 46 H 6.461562 7.448727 7.319107 6.159460 4.927967 47 H 6.817094 7.974700 8.117604 7.145138 5.828744 48 H 7.844111 8.946249 8.938064 7.824676 6.542599 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405785 1.385301 0.000000 29 C 2.825232 2.428912 1.384943 0.000000 30 C 2.443023 2.785961 2.380709 1.390397 0.000000 31 C 1.394883 2.378960 2.720485 2.394083 1.384317 32 H 5.559237 5.492063 6.269243 7.036560 7.090126 33 H 3.050267 3.544638 3.919431 3.900478 3.445967 34 H 3.196753 3.609170 4.993500 5.876994 5.634909 35 H 2.758531 4.040238 4.998766 5.055846 4.099600 36 H 7.296760 8.316019 9.604866 10.031232 9.209535 37 H 8.304535 9.118205 10.487036 11.128976 10.480185 38 H 10.013650 10.597099 11.981273 12.807147 12.337525 39 H 8.131655 8.174195 9.461457 10.592556 10.566981 40 H 5.898098 6.137316 7.480329 8.486013 8.320178 41 H 2.146053 1.081633 2.145976 3.402895 3.867487 42 H 3.908211 3.404899 2.147719 1.083161 2.162213 43 H 3.410132 3.868854 3.377240 2.162192 1.083385 44 H 2.752843 3.993137 4.928733 4.988035 4.059305 45 H 3.461359 4.469095 5.690034 6.121701 5.431069 46 H 3.332406 3.678433 4.770585 5.475983 5.248138 47 H 4.010126 4.742984 5.666637 5.989776 5.425296 48 H 2.668726 3.205909 3.956601 4.270748 3.875356 31 32 33 34 35 31 C 0.000000 32 H 6.399131 0.000000 33 H 2.983701 4.162751 0.000000 34 H 4.434737 5.026391 4.940767 0.000000 35 H 2.823954 7.125596 4.717498 3.490633 0.000000 36 H 7.846053 8.836457 8.537555 5.235057 5.212408 37 H 9.101536 8.416386 9.218519 5.621896 6.806312 38 H 10.990855 9.138860 10.837131 6.998836 8.928221 39 H 9.422290 7.415462 9.463809 4.995764 8.072144 40 H 7.124610 6.526209 7.563929 2.752130 5.623868 41 H 3.367027 5.154241 4.127903 3.169646 4.522724 42 H 3.386801 7.794885 4.662472 6.930418 6.063117 43 H 2.135614 7.882636 3.961399 6.556477 4.572306 44 H 2.821870 5.161074 2.695788 3.633798 2.562399 45 H 4.113932 4.605661 3.796531 2.539980 3.070386 46 H 4.258860 7.390199 6.180678 2.647587 3.061414 47 H 4.432513 8.586681 6.758117 3.888642 2.512400 48 H 3.076566 7.833213 5.640884 3.742626 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726924 2.457344 0.000000 39 H 6.291928 4.957371 4.303533 0.000000 40 H 4.747538 4.298133 4.956570 2.472076 0.000000 41 H 8.219097 8.789808 10.064578 7.332207 5.454963 42 H 11.095157 12.212045 13.878502 11.570964 9.507421 43 H 9.719638 11.124177 13.085617 11.528891 9.238469 44 H 5.985573 7.000115 8.945241 8.242276 6.075944 45 H 4.836458 5.447452 7.241115 6.598862 4.561404 46 H 5.816587 6.899047 8.475656 6.380714 4.040640 47 H 5.393052 7.007487 8.908507 7.556148 5.157938 48 H 6.714310 8.125839 9.936742 8.085687 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950465 2.518445 0.000000 44 H 4.475958 5.984993 4.539087 0.000000 45 H 4.538450 7.176872 6.087668 1.771944 0.000000 46 H 3.518104 6.435831 6.082548 4.762072 4.411486 47 H 4.911913 6.909196 6.005689 4.906630 4.853117 48 H 3.563988 5.171954 4.573510 4.424016 4.756342 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774654 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318974 0.0729731 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785429851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360864342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000094 -0.000011 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3673 3474. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 0.000002719 0.000004336 2 9 -0.000001378 0.000001524 0.000001598 3 9 -0.000003836 -0.000000315 0.000000194 4 8 -0.000000511 0.000001435 -0.000004634 5 7 -0.000000433 -0.000002571 0.000000256 6 7 0.000000332 0.000000949 0.000000619 7 7 0.000000532 0.000001063 -0.000000733 8 7 0.000003849 0.000000921 0.000000190 9 7 0.000001694 -0.000005164 0.000001216 10 6 0.000003211 -0.000004568 -0.000001198 11 6 0.000002622 -0.000000219 -0.000002660 12 6 0.000005097 0.000003668 0.000001767 13 6 0.000002879 -0.000003604 0.000005243 14 6 -0.000002980 -0.000002073 -0.000001689 15 6 -0.000003082 0.000000524 -0.000001462 16 6 -0.000003291 0.000004224 0.000000750 17 6 0.000001152 0.000000734 0.000000509 18 6 -0.000003657 0.000000256 0.000002153 19 6 -0.000003129 -0.000000048 -0.000006564 20 6 -0.000001114 0.000001106 -0.000001882 21 6 -0.000000529 0.000000587 0.000000357 22 6 -0.000000798 0.000000384 0.000001823 23 6 0.000002087 -0.000002586 0.000001389 24 6 0.000000364 -0.000001584 -0.000003662 25 6 0.000001248 -0.000001428 -0.000001786 26 6 -0.000000404 0.000000630 -0.000000134 27 6 -0.000001803 0.000000103 0.000000018 28 6 0.000002767 -0.000000352 -0.000003733 29 6 -0.000003041 0.000002199 0.000003616 30 6 -0.000000411 0.000000858 0.000000233 31 6 0.000001887 0.000002825 -0.000003479 32 1 0.000002686 -0.000002829 -0.000000016 33 1 0.000001539 0.000000110 0.000001544 34 1 -0.000000843 -0.000001323 0.000000406 35 1 0.000001926 0.000000229 0.000001911 36 1 -0.000000074 0.000000435 0.000000722 37 1 0.000000879 -0.000000620 0.000000313 38 1 0.000000423 -0.000001522 -0.000000896 39 1 -0.000001110 -0.000002663 -0.000001890 40 1 -0.000001046 -0.000001545 -0.000000341 41 1 -0.000000850 -0.000001782 0.000000250 42 1 -0.000000666 0.000000603 0.000000102 43 1 -0.000000092 0.000001366 0.000001563 44 1 0.000002173 0.000000346 0.000002497 45 1 -0.000000413 0.000001324 -0.000000983 46 1 -0.000001106 0.000000802 0.000000323 47 1 -0.000001200 0.000002790 0.000000959 48 1 -0.000001906 0.000002086 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000002068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003991 RMS 0.000000994 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 8.98D-10 DEPred=-8.14D-11 R=-1.10D+01 Trust test=-1.10D+01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00216 0.00255 0.00393 0.00513 Eigenvalues --- 0.00668 0.00854 0.01024 0.01132 0.01226 Eigenvalues --- 0.01630 0.01813 0.01904 0.01952 0.01987 Eigenvalues --- 0.02095 0.02106 0.02154 0.02164 0.02173 Eigenvalues --- 0.02196 0.02215 0.02217 0.02235 0.02240 Eigenvalues --- 0.02305 0.02373 0.02401 0.02463 0.02607 Eigenvalues --- 0.02626 0.03012 0.03268 0.03909 0.04368 Eigenvalues --- 0.04489 0.04949 0.05124 0.05510 0.05530 Eigenvalues --- 0.05798 0.05880 0.06586 0.06632 0.06776 Eigenvalues --- 0.07874 0.08054 0.08217 0.08961 0.11303 Eigenvalues --- 0.12596 0.13456 0.14378 0.14711 0.15019 Eigenvalues --- 0.15494 0.15621 0.15747 0.15864 0.15945 Eigenvalues --- 0.15981 0.16000 0.16056 0.16124 0.17409 Eigenvalues --- 0.18505 0.18862 0.19842 0.20149 0.21083 Eigenvalues --- 0.21461 0.21837 0.22410 0.22517 0.22828 Eigenvalues --- 0.23073 0.23882 0.24200 0.24643 0.24689 Eigenvalues --- 0.25031 0.25316 0.25530 0.26177 0.27570 Eigenvalues --- 0.28208 0.28990 0.29870 0.31445 0.31530 Eigenvalues --- 0.32122 0.33165 0.33681 0.34327 0.34451 Eigenvalues --- 0.34623 0.34813 0.35097 0.35288 0.35363 Eigenvalues --- 0.35448 0.35502 0.35528 0.35544 0.35600 Eigenvalues --- 0.35677 0.35747 0.36123 0.36294 0.36698 Eigenvalues --- 0.37722 0.39028 0.39742 0.41181 0.41370 Eigenvalues --- 0.42636 0.43238 0.43654 0.44016 0.45569 Eigenvalues --- 0.45963 0.46120 0.46952 0.47360 0.47615 Eigenvalues --- 0.48094 0.48643 0.49227 0.49962 0.50470 Eigenvalues --- 0.51633 0.52240 0.53214 0.55845 0.59623 Eigenvalues --- 0.62876 0.66647 1.27136 Eigenvalue 1 is 7.09D-08 Eigenvector: D17 D69 D61 D89 D62 1 -0.21719 0.18581 -0.17350 0.17067 -0.16789 D51 D60 D3 D18 D55 1 0.16371 -0.16247 -0.16155 -0.15911 -0.15302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-5.40776828D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01750 0.24785 0.14351 0.07633 0.51483 Iteration 1 RMS(Cart)= 0.00008910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 -0.00001 3.24653 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54156 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65416 0.00000 -0.00001 -0.00001 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73577 0.00000 -0.00001 -0.00001 -0.00002 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00001 0.00000 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 -0.00002 -0.00001 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00002 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 -0.00001 0.00000 -0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00001 0.00000 1.86055 A3 1.91280 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 -0.00001 -0.00001 -0.00001 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15148 0.00000 0.00001 0.00000 0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95448 0.00000 0.00001 0.00001 0.00001 1.95450 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86035 0.00000 0.00001 0.00001 0.00002 1.86037 A18 1.93137 0.00000 0.00000 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89708 0.00000 -0.00002 0.00000 -0.00002 1.89706 A21 1.91349 0.00000 0.00001 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D104 3.13868 0.00000 0.00002 0.00000 0.00002 3.13871 D105 -0.02207 0.00000 -0.00002 -0.00003 -0.00006 -0.02213 D106 3.10878 0.00000 -0.00001 0.00000 -0.00001 3.10877 D107 -3.13277 0.00000 -0.00003 -0.00002 -0.00005 -3.13282 D108 -0.00192 0.00000 -0.00001 0.00001 0.00000 -0.00192 D109 3.13914 0.00000 0.00001 0.00002 0.00002 3.13916 D110 -0.00045 0.00000 0.00000 0.00000 0.00001 -0.00045 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00225 D112 -3.13735 0.00000 -0.00001 0.00000 -0.00001 -3.13736 D113 -3.14038 0.00000 -0.00002 -0.00002 -0.00004 -3.14043 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00080 0.00000 -0.00002 -0.00001 -0.00003 -0.00083 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00067 0.00000 0.00002 0.00001 0.00003 0.00071 D118 3.14114 0.00000 0.00002 0.00002 0.00004 3.14118 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00001 0.00010 D121 3.13174 0.00000 0.00001 0.00002 0.00003 3.13177 D122 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00069 D123 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13978 0.00000 -0.00001 -0.00002 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000633 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.980913D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927883 6.677488 2 9 0 -2.006620 10.812482 2.835537 3 9 0 2.412519 9.468747 0.000300 4 8 0 1.072959 8.393424 4.471727 5 7 0 1.117083 11.170093 5.084244 6 7 0 2.152085 10.907019 5.913974 7 7 0 2.698809 12.551848 4.461783 8 7 0 -0.511436 7.358221 6.486302 9 7 0 3.789864 4.281415 11.978244 10 6 0 3.071405 11.760165 5.502211 11 6 0 1.463185 12.146017 4.227200 12 6 0 -0.104907 10.396267 5.145447 13 6 0 -0.064452 9.169078 4.193667 14 6 0 -1.365237 8.319626 4.372344 15 6 0 -1.373940 7.104431 3.433709 16 6 0 -1.499465 7.859474 5.800534 17 6 0 -2.209248 7.235750 8.040696 18 6 0 -0.890967 7.007083 7.765403 19 6 0 2.997843 4.743832 11.268196 20 6 0 0.109660 6.428827 8.681386 21 6 0 -0.108370 6.398254 10.064227 22 6 0 0.832860 5.843326 10.916305 23 6 0 2.017493 5.315845 10.389471 24 6 0 2.251213 5.348604 9.010367 25 6 0 1.300520 5.902372 8.167248 26 6 0 0.062703 9.652293 2.751558 27 6 0 1.188248 9.325145 1.997454 28 6 0 1.313676 9.799217 0.701850 29 6 0 0.353515 10.599845 0.105904 30 6 0 -0.775045 10.932362 0.846834 31 6 0 -0.898871 10.457706 2.141318 32 1 0 4.042694 11.817642 5.972866 33 1 0 0.793204 12.525482 3.469203 34 1 0 0.904104 7.946078 5.320622 35 1 0 -2.219757 8.957309 4.136020 36 1 0 -2.757766 7.022162 8.945922 37 1 0 -1.011514 6.825369 10.485908 38 1 0 0.658282 5.825128 11.985858 39 1 0 3.169859 4.940029 8.605185 40 1 0 1.475281 5.924013 7.098085 41 1 0 1.961420 8.705004 2.430541 42 1 0 0.486100 10.953246 -0.909363 43 1 0 -1.558264 11.555666 0.432370 44 1 0 -0.946349 11.045170 4.900923 45 1 0 -0.210131 10.061644 6.177791 46 1 0 -0.494875 6.482353 3.614839 47 1 0 -2.270641 6.503223 3.600124 48 1 0 -1.365196 7.426838 2.390137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904513 0.000000 3 F 8.727981 5.419685 0.000000 4 O 4.649011 4.244145 4.790032 0.000000 5 N 5.471957 3.865500 5.515362 2.843768 0.000000 6 N 5.994086 5.174992 6.091633 3.092370 1.352365 7 N 7.660675 5.273626 5.430682 4.464973 2.190561 8 N 2.553180 5.243623 7.421055 2.764139 4.375867 9 N 9.348830 12.642909 13.125419 8.979865 10.105686 10 C 7.269349 5.813397 5.996312 4.048534 2.083807 11 C 6.607060 3.969205 5.092710 3.780744 1.344149 12 C 4.096409 3.020833 5.802609 2.419225 1.447693 13 C 4.035559 2.883975 4.879499 1.404514 2.488618 14 C 2.848935 2.997913 5.891239 2.441336 3.846281 15 C 3.717688 3.808903 5.631657 2.954031 5.045698 16 C 1.733226 4.215290 7.178865 2.944180 4.280140 17 C 1.717991 6.318841 9.539129 4.985040 5.940046 18 C 2.539597 6.326873 8.790315 4.077652 5.343364 19 C 8.191568 11.531822 12.232454 7.950893 9.114569 20 C 3.986057 7.607170 9.481853 4.744345 6.036054 21 C 4.704283 8.680019 10.819679 6.054114 7.005171 22 C 6.078600 9.902220 11.610261 6.934928 7.903680 23 C 6.760592 10.171943 11.195424 6.736715 7.951629 24 C 6.292514 9.279636 9.908729 5.590927 7.112696 25 C 4.975493 7.967026 8.980792 4.462510 6.106346 26 C 5.265284 2.373855 3.622809 2.358888 2.976047 27 C 6.429389 3.622394 2.346931 2.646398 3.596828 28 C 7.599785 4.074763 1.344931 4.030655 4.596012 29 C 7.843697 3.614740 2.351602 4.944321 5.068736 30 C 6.924037 2.342239 3.608234 4.795954 4.646752 31 C 5.600160 1.354590 4.065379 3.685130 3.637634 32 H 8.070086 6.888206 6.621656 4.774727 3.125407 33 H 6.765027 3.342890 4.898887 4.261129 2.133151 34 H 4.126506 4.781656 5.735823 0.974296 3.239677 35 H 2.848951 2.275600 6.230869 3.357475 4.114614 36 H 2.453857 7.229630 10.617993 6.047580 6.865300 37 H 4.432323 8.684209 11.342814 6.555470 7.251588 38 H 6.777278 10.756569 12.649384 7.951746 8.741363 39 H 7.114975 9.724735 9.753302 5.780000 7.444771 40 H 4.914980 7.361391 7.988874 3.627342 5.630739 41 H 6.571587 4.511190 2.587058 2.247863 3.719101 42 H 8.877869 4.500860 2.596596 5.987756 6.030629 43 H 7.363456 2.555104 4.506555 5.765372 5.380156 44 H 4.130620 2.333268 6.146805 3.360590 2.075323 45 H 3.542094 3.868048 6.737301 2.709231 2.045973 46 H 4.208266 4.652172 5.516918 2.616209 5.170346 47 H 3.467201 4.384520 6.609467 3.938554 5.954743 48 H 4.613225 3.474535 4.914452 3.348418 5.237546 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 4.473910 6.432582 0.000000 9 N 9.129968 11.228875 7.624260 0.000000 10 C 1.320059 1.359441 5.760407 9.919016 0.000000 11 C 2.203385 1.321550 5.650280 11.284683 2.088278 12 C 2.438343 3.602048 3.345577 9.962318 3.475120 13 C 3.300444 4.376144 2.955533 9.967178 4.273127 14 C 4.630635 5.868234 2.474286 10.036529 5.726927 15 C 5.748412 6.878850 3.182239 10.375132 6.761335 16 C 4.757543 6.437090 1.302972 8.885022 6.016414 17 C 6.084602 8.072084 2.305148 7.760266 7.402670 18 C 5.281804 7.385446 1.379652 6.862031 6.588946 19 C 8.207793 10.362519 6.482020 1.159868 9.081901 20 C 5.646616 7.874016 2.463316 5.387444 6.877663 21 C 6.531709 8.782617 3.726332 4.831221 7.724833 22 C 7.239105 9.494571 4.871033 3.508726 8.326612 23 C 7.163058 9.378774 5.079519 2.595292 8.156304 24 C 6.363447 8.530925 4.247552 3.509220 7.354454 25 C 5.554179 7.739588 2.868494 4.831979 6.674743 26 C 3.992584 4.275669 4.420488 11.307952 4.589281 27 C 4.332486 4.332012 5.187241 11.481454 4.664646 28 C 5.394108 4.861345 6.538301 12.795886 5.475253 29 C 6.087930 5.318309 7.208727 13.881049 6.152512 30 C 5.851892 5.268610 6.681884 13.747064 6.095323 31 C 4.872694 4.765846 5.351243 12.525810 5.362377 32 H 2.099310 2.151385 6.394541 9.639668 1.080844 33 H 3.231546 2.148777 6.124178 12.220818 3.147861 34 H 3.267521 5.017139 1.925653 8.129040 4.390606 35 H 5.106417 6.100748 3.316514 10.930690 6.141569 36 H 6.956397 8.969901 3.347934 7.718687 8.263597 37 H 6.897159 9.102150 4.065816 5.634891 8.115397 38 H 8.057595 10.296806 5.827841 3.491405 9.115125 39 H 6.624458 8.679254 4.887663 3.492235 7.493490 40 H 5.166287 7.237078 2.525524 5.645473 6.257403 41 H 4.125473 4.412244 4.937412 10.680354 4.472274 42 H 7.023928 6.025016 8.283426 14.883500 6.960115 43 H 6.650971 5.945689 7.440732 14.656889 6.868693 44 H 3.262767 3.968639 4.036851 10.875135 4.124937 45 H 2.522761 4.196156 2.737601 9.113521 3.756309 46 H 5.645360 6.910550 3.002119 9.651407 6.643480 47 H 6.656412 7.875516 3.486523 10.576343 7.732452 48 H 6.074566 6.861019 4.184756 11.331378 6.938743 11 12 13 14 15 11 C 0.000000 12 C 2.522641 0.000000 13 C 3.346187 1.553550 0.000000 14 C 4.760494 2.549227 1.563821 0.000000 15 C 5.839220 3.921310 2.560285 1.535516 0.000000 16 C 5.443080 2.968038 2.521180 1.506480 2.487510 17 C 7.220820 4.774891 4.810150 3.917135 4.683942 18 C 6.668549 4.355299 4.256131 3.668862 4.359623 19 C 10.330690 8.891858 8.888724 8.909296 9.277074 20 C 7.372792 5.318786 5.261075 4.931357 5.495055 21 C 8.341310 6.338653 6.491754 6.137501 6.787056 22 C 9.212238 7.410228 7.553784 7.333969 7.902505 23 C 9.215860 7.603621 7.587482 7.528039 7.942511 24 C 8.348922 6.779957 6.569546 6.589153 6.879228 25 C 7.384683 5.594784 5.322017 5.229787 5.568130 26 C 3.218311 2.512428 1.526218 2.538103 3.003477 27 C 3.606199 3.567830 2.533173 3.629251 3.682283 28 C 4.237678 4.702596 3.806455 4.778943 4.684891 29 C 4.539504 5.064444 4.351046 5.133812 5.126042 30 C 4.231962 4.383441 3.849078 4.427634 4.658718 31 C 3.574997 3.107884 2.562997 3.125118 3.624972 32 H 3.131940 4.461785 5.200874 6.636528 7.615878 33 H 1.080476 2.854813 3.539191 4.812874 5.838284 34 H 4.375800 2.655601 1.924541 2.487706 3.075434 35 H 4.872395 2.749933 2.166451 1.092105 2.154484 36 H 8.144731 5.732875 5.869167 4.953803 5.683857 37 H 8.579327 6.487971 6.781017 6.303458 7.067017 38 H 10.039835 8.262505 8.510146 8.263337 8.882893 39 H 8.602659 7.243232 6.914268 7.064397 7.216294 40 H 6.852405 5.129410 4.619184 4.608380 4.789478 41 H 3.913667 3.807991 2.725460 3.871145 3.833120 42 H 5.362991 6.109029 5.433901 6.185454 6.093882 43 H 4.886553 5.066512 4.698365 5.102217 5.371732 44 H 2.733426 1.090362 2.190360 2.807749 4.226697 45 H 3.308988 1.090311 2.180515 2.761980 4.198755 46 H 6.023792 4.220612 2.781869 2.169543 1.092037 47 H 6.795277 4.715317 3.510889 2.171497 1.092345 48 H 5.800447 4.242354 2.824899 2.173987 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431286 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734879 6.613639 5.702168 0.000000 20 C 3.596574 2.537507 1.474673 4.227576 0.000000 21 C 4.716926 3.034760 2.503542 3.719572 1.400257 22 C 5.972914 4.411620 3.775459 2.453542 2.420886 23 C 6.316438 5.202703 4.266751 1.435425 2.792152 24 C 5.538510 4.939362 3.764809 2.453772 2.421025 25 C 4.155900 3.756645 2.486862 3.720081 1.399871 26 C 3.866629 6.243110 5.748501 10.258712 6.749504 27 C 4.882152 7.240810 6.554829 10.498082 7.363896 28 C 6.137829 8.534695 7.908871 11.833893 8.745409 29 C 6.585741 8.991430 8.551292 12.879524 9.539170 30 C 5.874229 8.214227 7.955366 12.693990 9.079908 31 C 4.527845 6.848412 6.598272 11.451317 7.747354 32 H 6.812659 8.022246 7.120090 8.897810 7.200289 33 H 5.697637 7.608846 7.193504 11.235605 8.050049 34 H 2.452542 4.194798 3.175051 7.071900 3.771993 35 H 2.120062 4.267361 4.329143 9.790029 5.699101 36 H 3.489682 1.079780 2.208798 6.611413 2.940094 37 H 4.822883 2.753550 2.729230 4.584727 2.161151 38 H 6.859495 5.077094 4.648595 2.675404 3.403670 39 H 6.179953 5.875693 4.633384 2.675764 3.403989 40 H 3.778725 4.023049 2.686537 4.593566 2.150953 41 H 4.904029 7.143320 6.283295 9.740082 6.905292 42 H 7.650922 10.059236 9.629126 13.898152 10.611058 43 H 6.517858 8.773373 8.654956 13.585814 9.854579 44 H 3.356172 5.095563 4.951207 9.788037 6.059511 45 H 2.579585 3.930975 3.509187 8.030097 4.423530 46 H 2.771810 4.805715 4.202311 8.590426 5.102767 47 H 2.697393 4.501005 4.416664 9.468459 5.611648 48 H 3.440350 5.716446 5.412446 10.249614 6.538429 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399695 0.000000 24 C 2.789269 2.426742 1.399152 0.000000 25 C 2.414415 2.789176 2.407559 1.386119 0.000000 26 C 8.005821 9.042370 8.997983 7.904683 6.702522 27 C 8.678752 9.580984 9.337456 8.131650 7.056511 28 C 10.061952 10.964276 10.697943 9.471979 8.421268 29 C 10.818268 11.820280 11.680806 10.510293 9.378078 30 C 10.293829 11.396397 11.419520 10.343107 9.121252 31 C 8.937368 10.064382 10.147706 9.121941 7.867670 32 H 7.958664 8.392441 8.116723 7.367786 6.879335 33 H 9.047105 10.005604 10.068161 9.183565 8.136006 34 H 5.091430 5.978152 5.818160 4.709118 3.526636 35 H 6.793405 8.061489 8.385714 7.534692 6.162450 36 H 2.942646 4.262001 5.272424 5.281555 4.281348 37 H 1.084394 2.133393 3.385683 3.873428 3.402000 38 H 2.146833 1.083860 2.157608 3.408526 3.873011 39 H 3.873242 3.408634 2.157049 1.083981 2.147631 40 H 3.395711 3.872727 3.390735 2.142426 1.083568 41 H 8.238828 9.026130 8.650671 7.392125 6.418827 42 H 11.896261 12.887123 12.719634 11.529470 10.419188 43 H 11.021514 12.176255 12.282722 11.252634 9.998036 44 H 6.996838 8.149207 8.469573 7.717694 6.493510 45 H 5.341832 6.429272 6.724817 6.024488 4.851758 46 H 6.461507 7.448667 7.319042 6.159392 4.927905 47 H 6.816969 7.974564 8.117462 7.145001 5.828622 48 H 7.844059 8.946200 8.938022 7.824636 6.542558 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405790 1.385304 0.000000 29 C 2.825228 2.428910 1.384943 0.000000 30 C 2.443025 2.785963 2.380713 1.390393 0.000000 31 C 1.394886 2.378962 2.720486 2.394073 1.384312 32 H 5.559306 5.492204 6.269386 7.036641 7.090172 33 H 3.050223 3.544610 3.919395 3.900408 3.445904 34 H 3.196751 3.609156 4.993489 5.876982 5.634910 35 H 2.758507 4.040206 4.998748 5.055837 4.099606 36 H 7.296765 8.316006 9.604863 10.031241 9.209564 37 H 8.304553 9.118206 10.487043 11.128992 10.480222 38 H 10.013701 10.597131 11.981309 12.807190 12.337589 39 H 8.131716 8.174236 9.461492 10.592596 10.567040 40 H 5.898114 6.137306 7.480317 8.486010 8.320196 41 H 2.146052 1.081635 2.145984 3.402899 3.867492 42 H 3.908207 3.404895 2.147713 1.083161 2.162210 43 H 3.410131 3.868855 3.377243 2.162192 1.083384 44 H 2.752828 3.993134 4.928725 4.988003 4.059274 45 H 3.461369 4.469129 5.690061 6.121697 5.431057 46 H 3.332367 3.678356 4.770529 5.475960 5.248136 47 H 4.010137 4.742964 5.666647 5.989831 5.425374 48 H 2.668740 3.205908 3.956621 4.270791 3.875404 31 32 33 34 35 31 C 0.000000 32 H 6.399160 0.000000 33 H 2.983637 4.162758 0.000000 34 H 4.434746 5.026447 4.940748 0.000000 35 H 2.823963 7.125573 4.717461 3.490613 0.000000 36 H 7.846088 8.836398 8.537586 5.235047 5.212428 37 H 9.101579 8.416374 9.218592 5.621900 6.806327 38 H 10.990927 9.138957 10.837267 6.998873 8.928248 39 H 9.422362 7.415693 9.463926 4.995831 8.072170 40 H 7.124641 6.526299 7.563954 2.752156 5.623879 41 H 3.367029 5.154443 4.127905 3.169614 4.522672 42 H 3.386792 7.794974 4.662411 6.930404 6.063111 43 H 2.135607 7.882668 3.961350 6.556477 4.572314 44 H 2.821841 5.161039 2.695773 3.633826 2.562383 45 H 4.113921 4.605653 3.796529 2.540055 3.070339 46 H 4.258863 7.390205 6.180596 2.647514 3.061414 47 H 4.432584 8.586684 6.758098 3.888567 2.512431 48 H 3.076610 7.833287 5.640855 3.742603 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726889 2.457347 0.000000 39 H 6.291908 4.957369 4.303529 0.000000 40 H 4.747538 4.298131 4.956570 2.472078 0.000000 41 H 8.219055 8.789784 10.064588 7.332229 5.454925 42 H 11.095167 12.212060 13.878543 11.570996 9.507412 43 H 9.719672 11.124220 13.085688 11.528951 9.238488 44 H 5.985636 7.000215 8.945388 8.242418 6.076023 45 H 4.836470 5.447528 7.241260 6.599054 4.561528 46 H 5.816573 6.898998 8.475593 6.380642 4.040577 47 H 5.392972 7.007367 8.908363 7.556007 5.157824 48 H 6.714264 8.125784 9.936690 8.085652 5.700138 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984963 4.539055 0.000000 45 H 4.538501 7.176868 6.087645 1.771928 0.000000 46 H 3.517971 6.435806 6.082550 4.762052 4.411477 47 H 4.911833 6.909254 6.005774 4.906639 4.853084 48 H 3.563947 5.171996 4.573548 4.424003 4.756333 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774657 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): 0.2318989 0.0729716 0.0655485 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4749680529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4325115490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000158 0.000020 -0.000016 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001941 0.000004368 0.000001619 2 9 0.000001962 0.000001708 0.000001553 3 9 0.000000045 -0.000000607 -0.000000929 4 8 0.000004042 0.000003098 -0.000005026 5 7 0.000003230 -0.000003731 -0.000001389 6 7 0.000000702 0.000002331 -0.000000257 7 7 0.000003969 -0.000002320 0.000001344 8 7 -0.000004355 -0.000000865 0.000002328 9 7 -0.000000997 -0.000002922 -0.000001093 10 6 0.000005778 -0.000001614 -0.000002380 11 6 0.000000978 0.000001412 0.000002945 12 6 -0.000002537 0.000001749 -0.000001094 13 6 0.000001162 0.000000217 -0.000000982 14 6 -0.000001043 0.000001964 -0.000000720 15 6 -0.000002564 0.000000913 0.000000476 16 6 -0.000001671 -0.000001911 0.000001101 17 6 -0.000001076 -0.000002330 0.000000972 18 6 0.000002062 0.000003575 0.000000414 19 6 0.000002304 -0.000002021 -0.000004047 20 6 -0.000000958 -0.000000779 0.000001724 21 6 0.000000551 0.000000749 0.000001851 22 6 -0.000002444 -0.000001241 -0.000000401 23 6 -0.000001320 -0.000002418 -0.000000753 24 6 0.000000033 -0.000002104 -0.000002996 25 6 0.000000467 -0.000002086 -0.000000777 26 6 0.000000974 0.000002239 0.000000683 27 6 -0.000001554 -0.000000142 0.000000150 28 6 -0.000002369 -0.000000439 0.000000880 29 6 -0.000000854 0.000000624 -0.000001081 30 6 -0.000000396 0.000002557 -0.000000100 31 6 -0.000002114 -0.000002478 0.000002656 32 1 0.000001725 -0.000002296 -0.000001641 33 1 0.000001999 -0.000000288 0.000000120 34 1 -0.000001124 -0.000002155 0.000003430 35 1 -0.000001874 0.000000530 0.000001271 36 1 0.000000559 0.000001161 0.000001470 37 1 0.000001344 0.000000188 0.000000496 38 1 0.000000300 -0.000000348 -0.000000279 39 1 -0.000000671 -0.000001882 -0.000002236 40 1 -0.000000266 -0.000000704 -0.000001221 41 1 -0.000001430 -0.000000084 -0.000000945 42 1 -0.000000985 0.000000974 0.000000083 43 1 0.000000030 0.000002451 0.000001055 44 1 0.000000513 -0.000000436 0.000001490 45 1 0.000002050 0.000000537 0.000000071 46 1 -0.000002513 0.000001283 0.000000002 47 1 -0.000001694 0.000002156 0.000000322 48 1 -0.000001914 0.000001418 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005778 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007238 RMS 0.000001280 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= 2.58D-10 DEPred=-9.98D-10 R=-2.59D-01 Trust test=-2.59D-01 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00211 0.00245 0.00409 0.00563 Eigenvalues --- 0.00653 0.00877 0.00965 0.01156 0.01569 Eigenvalues --- 0.01698 0.01774 0.01891 0.01982 0.01993 Eigenvalues --- 0.02095 0.02127 0.02152 0.02167 0.02171 Eigenvalues --- 0.02205 0.02222 0.02227 0.02233 0.02250 Eigenvalues --- 0.02313 0.02347 0.02407 0.02467 0.02587 Eigenvalues --- 0.02632 0.03232 0.03375 0.03459 0.04467 Eigenvalues --- 0.04738 0.05018 0.05306 0.05520 0.05608 Eigenvalues --- 0.05727 0.05813 0.06126 0.06672 0.06825 Eigenvalues --- 0.07425 0.08089 0.08289 0.08981 0.11375 Eigenvalues --- 0.12597 0.13549 0.14543 0.14822 0.15010 Eigenvalues --- 0.15482 0.15671 0.15812 0.15920 0.15964 Eigenvalues --- 0.15986 0.16001 0.16072 0.16200 0.17536 Eigenvalues --- 0.17776 0.18843 0.20209 0.20784 0.21299 Eigenvalues --- 0.21493 0.22026 0.22413 0.22755 0.22986 Eigenvalues --- 0.23294 0.23827 0.24344 0.24416 0.24690 Eigenvalues --- 0.24928 0.25152 0.25481 0.26690 0.28212 Eigenvalues --- 0.28326 0.28720 0.29826 0.31067 0.31496 Eigenvalues --- 0.32289 0.33239 0.34302 0.34457 0.34558 Eigenvalues --- 0.34682 0.34993 0.35100 0.35213 0.35425 Eigenvalues --- 0.35490 0.35510 0.35555 0.35593 0.35603 Eigenvalues --- 0.35748 0.35897 0.36155 0.36415 0.36824 Eigenvalues --- 0.37670 0.39254 0.39821 0.41336 0.41521 Eigenvalues --- 0.42604 0.43251 0.43663 0.44837 0.45729 Eigenvalues --- 0.46085 0.46141 0.47016 0.47476 0.47812 Eigenvalues --- 0.48035 0.48836 0.49748 0.49891 0.50253 Eigenvalues --- 0.51614 0.52280 0.53307 0.55750 0.59161 Eigenvalues --- 0.62833 0.66032 1.27166 Eigenvalue 1 is 2.15D-07 Eigenvector: D5 D18 D19 D7 D6 1 -0.24562 -0.22931 -0.22641 -0.22556 -0.20858 A84 D17 D15 D76 D16 1 0.19651 -0.19368 -0.18548 0.18373 -0.18257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.00325491D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03263 0.04295 0.63595 0.13429 0.15417 Iteration 1 RMS(Cart)= 0.00006037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73574 0.00000 0.00001 0.00000 0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95519 0.00001 0.00001 0.00000 0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00000 0.00001 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00001 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00001 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90055 0.00000 0.00001 0.00000 0.00002 1.90056 A17 1.86037 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91351 0.00000 -0.00001 0.00000 -0.00001 1.91350 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A25 1.90811 0.00000 -0.00001 0.00000 0.00000 1.90811 A26 1.92756 0.00000 0.00000 0.00000 -0.00001 1.92755 A27 1.94416 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88997 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00001 0.00000 0.00001 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10969 0.00000 0.00000 0.00000 0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09603 0.00000 0.00001 0.00000 0.00001 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09283 0.00000 -0.00001 0.00000 -0.00001 2.09282 A59 2.09850 0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 -0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00029 0.00000 -0.00002 0.00000 -0.00002 0.00027 D2 3.12759 0.00000 0.00001 -0.00001 0.00000 3.12759 D3 0.00803 0.00000 0.00003 0.00000 0.00004 0.00806 D4 -3.11313 0.00000 0.00000 0.00001 0.00001 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 -0.00001 1.26511 D6 -0.84826 0.00000 -0.00001 0.00000 -0.00002 -0.84828 D7 -2.94933 0.00000 -0.00001 0.00000 -0.00001 -2.94934 D8 0.00509 0.00000 -0.00002 0.00000 -0.00003 0.00506 D9 3.08672 0.00000 -0.00001 0.00000 -0.00001 3.08671 D10 -0.00608 0.00000 0.00002 0.00000 0.00003 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08136 0.00000 0.00000 0.00000 0.00001 -3.08136 D13 0.06784 0.00000 -0.00002 0.00000 -0.00002 0.06782 D14 -1.58224 0.00000 0.00004 -0.00002 0.00002 -1.58222 D15 2.55934 0.00000 0.00003 -0.00002 0.00001 2.55935 D16 0.51568 0.00000 0.00002 -0.00002 0.00000 0.51568 D17 1.48641 0.00000 0.00006 -0.00002 0.00004 1.48645 D18 -0.65519 0.00000 0.00005 -0.00002 0.00003 -0.65516 D19 -2.69886 0.00000 0.00005 -0.00002 0.00003 -2.69883 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00262 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00083 0.00000 -0.00001 0.00000 -0.00001 -0.00084 D23 -3.13532 0.00000 0.00000 0.00000 0.00001 -3.13532 D24 0.00410 0.00000 -0.00001 0.00000 -0.00001 0.00409 D25 3.13773 0.00000 0.00002 0.00000 0.00002 3.13775 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13580 0.00000 -0.00002 0.00001 -0.00002 -3.13582 D28 0.01514 0.00000 0.00002 0.00000 0.00002 0.01516 D29 -3.13629 0.00000 0.00001 0.00000 0.00001 -3.13628 D30 0.95312 0.00000 0.00000 0.00000 -0.00001 0.95311 D31 3.07521 0.00000 0.00001 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0.00000 -0.00002 0.00001 -0.00002 2.04352 D51 -1.06620 0.00000 -0.00003 0.00000 -0.00003 -1.06623 D52 -2.13097 0.00000 -0.00002 0.00001 -0.00001 -2.13098 D53 1.04247 0.00000 -0.00002 0.00000 -0.00002 1.04245 D54 1.00709 0.00000 0.00003 -0.00001 0.00003 1.00712 D55 3.10353 0.00000 0.00003 0.00000 0.00003 3.10356 D56 -1.08918 0.00000 0.00003 0.00000 0.00003 -1.08915 D57 -1.13148 0.00000 0.00001 -0.00001 0.00001 -1.13147 D58 0.96496 0.00000 0.00002 0.00000 0.00001 0.96497 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05544 D60 3.08506 0.00000 0.00004 0.00000 0.00003 3.08509 D61 -1.10169 0.00000 0.00004 0.00000 0.00003 -1.10165 D62 0.98878 0.00000 0.00004 0.00000 0.00003 0.98881 D63 2.36970 0.00000 -0.00002 0.00000 -0.00002 2.36969 D64 -0.78754 0.00000 0.00001 0.00000 0.00001 -0.78753 D65 -1.76452 0.00000 -0.00001 0.00000 -0.00001 -1.76454 D66 1.36142 0.00000 0.00002 0.00000 0.00001 1.36143 D67 0.30969 0.00000 -0.00003 0.00000 -0.00003 0.30966 D68 -2.84755 0.00000 0.00000 0.00000 -0.00001 -2.84756 D69 -0.01462 0.00000 -0.00004 0.00000 -0.00004 -0.01466 D70 3.13765 0.00000 -0.00003 0.00000 -0.00003 3.13762 D71 3.10448 0.00000 0.00000 -0.00001 -0.00001 3.10447 D72 -0.02644 0.00000 0.00001 0.00000 0.00001 -0.02643 D73 2.83196 0.00000 -0.00001 0.00000 -0.00001 2.83195 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32080 0.00000 -0.00002 0.00000 -0.00002 -0.32082 D76 2.82301 0.00000 0.00000 0.00000 -0.00001 2.82300 D77 3.13262 0.00000 0.00001 0.00000 0.00001 3.13263 D78 -0.02748 0.00000 0.00001 0.00000 0.00001 -0.02747 D79 -0.01117 0.00000 -0.00001 0.00000 -0.00001 -0.01118 D80 3.11191 0.00000 -0.00001 0.00000 -0.00001 3.11191 D81 -3.13625 0.00000 -0.00002 0.00000 -0.00002 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14064 0.00000 0.00002 0.00000 0.00002 -3.14062 D85 0.00726 0.00000 0.00001 0.00000 0.00002 0.00728 D86 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11607 0.00000 0.00002 0.00000 0.00002 -3.11605 D88 0.01589 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13798 0.00000 -0.00003 -0.00001 -0.00004 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00037 D91 0.00600 0.00000 -0.00001 0.00000 -0.00002 0.00598 D92 -3.13159 0.00000 0.00001 0.00000 0.00001 -3.13158 D93 -3.14158 0.00000 0.00003 0.00000 0.00003 -3.14155 D94 0.00321 0.00000 0.00001 0.00000 0.00002 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13503 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13837 0.00000 0.00002 0.00000 0.00002 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00001 -0.00001 -3.10969 D102 0.02726 0.00000 -0.00001 -0.00001 -0.00002 0.02724 D103 0.00176 0.00000 0.00001 0.00000 0.00001 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02213 0.00000 0.00003 0.00001 0.00004 -0.02209 D106 3.10877 0.00000 0.00000 0.00001 0.00000 3.10877 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13916 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13177 0.00000 -0.00002 0.00000 -0.00002 3.13175 D122 0.00069 0.00000 0.00001 0.00000 0.00002 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13981 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.178422D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927857 6.677461 2 9 0 -2.006628 10.812469 2.835599 3 9 0 2.412480 9.468842 0.000263 4 8 0 1.072992 8.393412 4.471691 5 7 0 1.117139 11.170059 5.084239 6 7 0 2.152167 10.906950 5.913927 7 7 0 2.698864 12.551820 4.461778 8 7 0 -0.511449 7.358177 6.486300 9 7 0 3.789867 4.281579 11.978326 10 6 0 3.071489 11.760091 5.502157 11 6 0 1.463221 12.146020 4.227230 12 6 0 -0.104863 10.396240 5.145460 13 6 0 -0.064429 9.169064 4.193659 14 6 0 -1.365219 8.319603 4.372331 15 6 0 -1.373920 7.104423 3.433675 16 6 0 -1.499466 7.859432 5.800518 17 6 0 -2.209282 7.235690 8.040670 18 6 0 -0.890992 7.007045 7.765397 19 6 0 2.997846 4.743933 11.268240 20 6 0 0.109627 6.428802 8.681397 21 6 0 -0.108414 6.398246 10.064237 22 6 0 0.832817 5.843340 10.916325 23 6 0 2.017468 5.315881 10.389501 24 6 0 2.251201 5.348627 9.010397 25 6 0 1.300499 5.902362 8.167269 26 6 0 0.062702 9.652306 2.751559 27 6 0 1.188237 9.325185 1.997430 28 6 0 1.313633 9.799274 0.701830 29 6 0 0.353447 10.599891 0.105907 30 6 0 -0.775103 10.932384 0.846865 31 6 0 -0.898900 10.457703 2.141345 32 1 0 4.042797 11.817535 5.972775 33 1 0 0.793223 12.525521 3.469266 34 1 0 0.904151 7.946061 5.320591 35 1 0 -2.219749 8.957275 4.136015 36 1 0 -2.757809 7.022094 8.945889 37 1 0 -1.011564 6.825358 10.485907 38 1 0 0.658236 5.825162 11.985878 39 1 0 3.169864 4.940082 8.605225 40 1 0 1.475271 5.924006 7.098107 41 1 0 1.961431 8.705057 2.430496 42 1 0 0.486011 10.953312 -0.909356 43 1 0 -1.558333 11.555693 0.432428 44 1 0 -0.946315 11.045142 4.900978 45 1 0 -0.210049 10.061597 6.177800 46 1 0 -0.494867 6.482331 3.614808 47 1 0 -2.270632 6.503225 3.600060 48 1 0 -1.365153 7.426847 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.727989 5.419684 0.000000 4 O 4.649053 4.244137 4.790036 0.000000 5 N 5.471993 3.865511 5.515329 2.843754 0.000000 6 N 5.994143 5.174998 6.091579 3.092335 1.352365 7 N 7.660714 5.273657 5.430643 4.464966 2.190565 8 N 2.553176 5.243597 7.421114 2.764202 4.375903 9 N 9.348826 12.642838 13.125505 8.979875 10.105596 10 C 7.269405 5.813415 5.996244 4.048503 2.083813 11 C 6.607088 3.969238 5.092703 3.780756 1.344149 12 C 4.096430 3.020830 5.802597 2.419221 1.447699 13 C 4.035573 2.883963 4.879499 1.404517 2.488618 14 C 2.848939 2.997888 5.891243 2.441351 3.846299 15 C 3.717702 3.808886 5.631662 2.954040 5.045705 16 C 1.733227 4.215256 7.178890 2.944224 4.280179 17 C 1.717993 6.318795 9.539171 4.985103 5.940103 18 C 2.539595 6.326832 8.790374 4.077714 5.343397 19 C 8.191564 11.531752 12.232527 7.950901 9.114495 20 C 3.986055 7.607130 9.481933 4.744406 6.036071 21 C 4.704281 8.679965 10.819752 6.054170 7.005181 22 C 6.078597 9.902163 11.610340 6.934973 7.903670 23 C 6.760586 10.171886 11.195507 6.736743 7.951591 24 C 6.292510 9.279591 9.908819 5.590952 7.112657 25 C 4.975488 7.966991 8.980883 4.462553 6.106335 26 C 5.265280 2.373851 3.622808 2.358889 2.976040 27 C 6.429399 3.622389 2.346930 2.646404 3.596805 28 C 7.599780 4.074760 1.344933 4.030659 4.595995 29 C 7.843671 3.614742 2.351606 4.944327 5.068738 30 C 6.923993 2.342241 3.608237 4.795957 4.646763 31 C 5.600119 1.354588 4.065380 3.685129 3.637649 32 H 8.070148 6.888220 6.621570 4.774684 3.125411 33 H 6.765043 3.342940 4.898904 4.261157 2.133152 34 H 4.126559 4.781643 5.735834 0.974300 3.239659 35 H 2.848934 2.275575 6.230865 3.357494 4.114652 36 H 2.453863 7.229582 10.618035 6.047644 6.865361 37 H 4.432323 8.684148 11.342875 6.555529 7.251609 38 H 6.777275 10.756502 12.649456 7.951788 8.741347 39 H 7.114971 9.724690 9.753393 5.780005 7.444705 40 H 4.914975 7.361363 7.988968 3.627375 5.630719 41 H 6.571621 4.511184 2.587053 2.247871 3.719061 42 H 8.877839 4.500863 2.596602 5.987763 6.030628 43 H 7.363398 2.555109 4.506559 5.765375 5.380169 44 H 4.130604 2.333279 6.146807 3.360590 2.075340 45 H 3.542146 3.868051 6.737283 2.709215 2.045970 46 H 4.208277 4.652170 5.516960 2.616230 5.170357 47 H 3.467225 4.384482 6.609459 3.938575 5.954756 48 H 4.613242 3.474534 4.914427 3.348402 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473953 6.432630 0.000000 9 N 9.129871 11.228788 7.624246 0.000000 10 C 1.320060 1.359439 5.760454 9.918921 0.000000 11 C 2.203381 1.321552 5.650325 11.284601 2.088278 12 C 2.438349 3.602059 3.345593 9.962232 3.475130 13 C 3.300435 4.376153 2.955562 9.967155 4.273122 14 C 4.630647 5.868257 2.474293 10.036519 5.726940 15 C 5.748404 6.878859 3.182259 10.375174 6.761326 16 C 4.757588 6.437135 1.302970 8.885010 6.016460 17 C 6.084687 8.072150 2.305147 7.760265 7.402756 18 C 5.281857 7.385493 1.379651 6.862025 6.589003 19 C 8.207717 10.362452 6.482003 1.159868 9.081828 20 C 5.646651 7.874052 2.463315 5.387438 6.877706 21 C 6.531746 8.782644 3.726330 4.831213 7.724878 22 C 7.239117 9.494578 4.871027 3.508717 8.326633 23 C 7.163028 9.378754 5.079505 2.595293 8.156282 24 C 6.363403 8.530905 4.247539 3.509229 7.354420 25 C 5.554169 7.739598 2.868485 4.831983 6.674745 26 C 3.992564 4.275674 4.420517 11.307949 4.589264 27 C 4.332446 4.331995 5.187293 11.481496 4.664602 28 C 5.394075 4.861336 6.538347 12.795940 5.475217 29 C 6.087921 5.318329 7.208757 13.881081 6.152506 30 C 5.851895 5.268645 6.681893 13.747058 6.095335 31 C 4.872700 4.765883 5.351244 12.525784 5.362393 32 H 2.099312 2.151382 6.394586 9.639567 1.080842 33 H 3.231543 2.148776 6.124223 12.220744 3.147860 34 H 3.267485 5.017128 1.925723 8.129037 4.390574 35 H 5.106452 6.100789 3.316511 10.930667 6.141605 36 H 6.956490 8.969972 3.347934 7.718689 8.263693 37 H 6.897216 9.102186 4.065817 5.634880 8.115460 38 H 8.057604 10.296804 5.827835 3.491393 9.115142 39 H 6.624372 8.679202 4.887647 3.492254 7.493412 40 H 5.166256 7.237080 2.525512 5.645482 6.257384 41 H 4.125410 4.412199 4.937486 10.680422 4.472199 42 H 7.023917 6.025033 8.283456 14.883543 6.960106 43 H 6.650978 5.945726 7.440731 14.656868 6.868711 44 H 3.262783 3.968666 4.036839 10.875020 4.124963 45 H 2.522759 4.196156 2.737607 9.113399 3.756310 46 H 5.645351 6.910570 3.002141 9.651461 6.643473 47 H 6.656420 7.875529 3.486552 10.576422 7.732455 48 H 6.074534 6.861006 4.184773 11.331412 6.938706 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346209 1.553551 0.000000 14 C 4.760525 2.549245 1.563830 0.000000 15 C 5.839247 3.921323 2.560290 1.535517 0.000000 16 C 5.443123 2.968066 2.521202 1.506484 2.487518 17 C 7.220869 4.774924 4.810179 3.917144 4.683958 18 C 6.668584 4.355309 4.256154 3.668868 4.359647 19 C 10.330624 8.891783 8.888701 8.909282 9.277104 20 C 7.372816 5.318780 5.261096 4.931363 5.495086 21 C 8.341319 6.338639 6.491768 6.137504 6.787087 22 C 9.212230 7.410198 7.553790 7.333969 7.902536 23 C 9.215833 7.603572 7.587476 7.528031 7.942539 24 C 8.348902 6.779910 6.569540 6.589146 6.879256 25 C 7.384691 5.594758 5.322025 5.229785 5.568158 26 C 3.218334 2.512425 1.526217 2.538102 3.003476 27 C 3.606208 3.567822 2.533173 3.629255 3.682286 28 C 4.237693 4.702589 3.806454 4.778939 4.684884 29 C 4.539539 5.064446 4.351046 5.133800 5.126025 30 C 4.232006 4.383445 3.849075 4.427615 4.658696 31 C 3.575045 3.107890 2.562991 3.125096 3.624948 32 H 3.131939 4.461794 5.200861 6.636534 7.615857 33 H 1.080476 2.854824 3.539225 4.812915 5.838328 34 H 4.375803 2.655590 1.924542 2.487724 3.075454 35 H 4.872441 2.749971 2.166467 1.092105 2.154476 36 H 8.144781 5.732909 5.869196 4.953813 5.683875 37 H 8.579339 6.487965 6.781034 6.303463 7.067048 38 H 10.039814 8.262469 8.510148 8.263335 8.882925 39 H 8.602617 7.243167 6.914251 7.064385 7.216321 40 H 6.852412 5.129380 4.619188 4.608376 4.789504 41 H 3.913655 3.807978 2.725464 3.871163 3.833140 42 H 5.363022 6.109030 5.433901 6.185442 6.093866 43 H 4.886594 5.066515 4.698362 5.102197 5.371712 44 H 2.733448 1.090361 2.190363 2.807759 4.226711 45 H 3.308985 1.090311 2.180513 2.762006 4.198773 46 H 6.023832 4.220626 2.781885 2.169545 1.092037 47 H 6.795303 4.715335 3.510896 2.171498 1.092344 48 H 5.800458 4.242357 2.824890 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734865 6.613640 5.702161 0.000000 20 C 3.596574 2.537506 1.474672 4.227570 0.000000 21 C 4.716926 3.034762 2.503543 3.719573 1.400258 22 C 5.972910 4.411621 3.775457 2.453546 2.420883 23 C 6.316427 5.202701 4.266744 1.435425 2.792145 24 C 5.538499 4.939361 3.764804 2.453770 2.421024 25 C 4.155892 3.756641 2.486857 3.720076 1.399873 26 C 3.866641 6.243127 5.748523 10.258706 6.749531 27 C 4.882177 7.240847 6.554877 10.498117 7.363956 28 C 6.137844 8.534721 7.908913 11.833937 8.745468 29 C 6.585742 8.991434 8.551314 12.879548 9.539207 30 C 5.874216 8.214210 7.955363 12.693980 9.079917 31 C 4.527829 6.848394 6.598262 11.451288 7.747351 32 H 6.812703 8.022342 7.120153 8.897736 7.200340 33 H 5.697679 7.608882 7.193532 11.235545 8.050068 34 H 2.452593 4.194869 3.175117 7.071896 3.772050 35 H 2.120056 4.267353 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822887 2.753559 2.729235 4.584728 2.161153 38 H 6.859491 5.077097 4.648593 2.675413 3.403667 39 H 6.179938 5.875692 4.633379 2.675764 3.403989 40 H 3.778713 4.023043 2.686532 4.593562 2.150956 41 H 4.904073 7.143384 6.283370 9.740143 6.905381 42 H 7.650922 10.059238 9.629148 13.898185 10.611098 43 H 6.517837 8.773341 8.654940 13.585789 9.854572 44 H 3.356172 5.095554 4.951180 9.787934 6.059470 45 H 2.579625 3.931026 3.509193 8.029988 4.423504 46 H 2.771814 4.805728 4.202336 8.590465 5.102803 47 H 2.697408 4.501031 4.416704 9.468524 5.611698 48 H 3.440360 5.716464 5.412468 10.249636 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399154 0.000000 25 C 2.414420 2.789179 2.407556 1.386118 0.000000 26 C 8.005839 9.042384 8.997992 7.904697 6.702547 27 C 8.678805 9.581036 9.337505 8.131705 7.056574 28 C 10.062002 10.964329 10.697999 9.472043 8.421335 29 C 10.818294 11.820309 11.680841 10.510338 9.378126 30 C 10.293825 11.396394 11.419522 10.343119 9.121269 31 C 8.937353 10.064366 10.147691 9.121934 7.867671 32 H 7.958725 8.392476 8.116707 7.367749 6.879336 33 H 9.047104 10.005589 10.068135 9.183553 8.136018 34 H 5.091483 5.978191 5.818177 4.709127 3.526666 35 H 6.793393 8.061474 8.385694 7.534676 6.162439 36 H 2.942648 4.262003 5.272423 5.281555 4.281344 37 H 1.084394 2.133391 3.385683 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238910 9.026211 8.650747 7.392205 6.418917 42 H 11.896290 12.887157 12.719676 11.529523 10.419242 43 H 11.021492 12.176234 12.282709 11.252634 9.998042 44 H 6.996782 8.149138 8.469494 7.717624 6.493459 45 H 5.341803 6.429220 6.724736 6.024403 4.851698 46 H 6.461544 7.448705 7.319078 6.159428 4.927941 47 H 6.817022 7.974620 8.117518 7.145055 5.828671 48 H 7.844086 8.946226 8.938043 7.824657 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559281 5.492148 6.269336 7.036626 7.090177 33 H 3.050268 3.544642 3.919433 3.900466 3.445971 34 H 3.196753 3.609167 4.993499 5.876990 5.634913 35 H 2.758508 4.040206 4.998737 5.055817 4.099580 36 H 7.296782 8.316044 9.604888 10.031242 9.209543 37 H 8.304567 9.118251 10.487082 11.129006 10.480206 38 H 10.013708 10.597177 11.981355 12.807211 12.337576 39 H 8.131723 8.174285 9.461554 10.592642 10.567053 40 H 5.898140 6.137370 7.480387 8.486062 8.320220 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752838 3.993139 4.928732 4.988020 4.059293 45 H 3.461365 4.469116 5.690051 6.121697 5.431061 46 H 3.332390 3.678392 4.770559 5.475977 5.248144 47 H 4.010126 4.742959 5.666625 5.989789 5.425324 48 H 2.668723 3.205882 3.956587 4.270756 3.875376 31 32 33 34 35 31 C 0.000000 32 H 6.399169 0.000000 33 H 2.983710 4.162756 0.000000 34 H 4.434743 5.026405 4.940765 0.000000 35 H 2.823939 7.125605 4.717513 3.490634 0.000000 36 H 7.846067 8.836509 8.537619 5.235117 5.212420 37 H 9.101557 8.416457 9.218589 5.621960 6.806315 38 H 10.990903 9.138993 10.837237 6.998910 8.928230 39 H 9.422353 7.415602 9.463899 4.995817 8.072151 40 H 7.124647 6.526273 7.563973 2.752172 5.623868 41 H 3.367027 5.154352 4.127917 3.169631 4.522684 42 H 3.386795 7.794956 4.662462 6.930414 6.063090 43 H 2.135611 7.882682 3.961410 6.556478 4.572286 44 H 2.821863 5.161064 2.695796 3.633814 2.562419 45 H 4.113926 4.605654 3.796530 2.540028 3.070392 46 H 4.258864 7.390183 6.180656 2.647537 3.061409 47 H 4.432539 8.586679 6.758133 3.888605 2.512409 48 H 3.076583 7.833235 5.640891 3.742601 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726895 2.457343 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747532 4.298136 4.956574 2.472075 0.000000 41 H 8.219120 8.789859 10.064663 7.332301 5.455015 42 H 11.095165 12.212074 13.878568 11.571053 9.507472 43 H 9.719634 11.124185 13.085656 11.528954 9.238503 44 H 5.985627 7.000162 8.945310 8.242338 6.075977 45 H 4.836525 5.447518 7.241206 6.598948 4.561461 46 H 5.816586 6.899032 8.475632 6.380678 4.040612 47 H 5.393000 7.007418 8.908422 7.556063 5.157869 48 H 6.714283 8.125811 9.936716 8.085671 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475966 5.984979 4.539072 0.000000 45 H 4.538482 7.176868 6.087652 1.771927 0.000000 46 H 3.518026 6.435826 6.082558 4.762068 4.411484 47 H 4.911853 6.909211 6.005722 4.906650 4.853118 48 H 3.563932 5.171964 4.573532 4.424021 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318994 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719119153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294555243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000033 -0.000011 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3662 3474. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3662 3474. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 0.000001821 0.000001218 2 9 0.000000411 0.000001779 0.000001237 3 9 -0.000001630 -0.000000513 -0.000000626 4 8 -0.000000668 -0.000000423 -0.000000131 5 7 0.000001400 -0.000000288 -0.000000133 6 7 0.000001963 -0.000001248 -0.000000068 7 7 0.000001740 -0.000001518 -0.000000103 8 7 -0.000000249 0.000000568 -0.000000002 9 7 -0.000000155 -0.000003253 -0.000002100 10 6 0.000002350 -0.000001781 -0.000000894 11 6 0.000002111 -0.000000240 -0.000000219 12 6 0.000000802 0.000000150 0.000000293 13 6 0.000000011 0.000000120 0.000000341 14 6 -0.000000476 0.000001396 0.000000886 15 6 -0.000001534 0.000001233 0.000000550 16 6 -0.000000257 0.000001003 0.000000384 17 6 0.000000091 0.000001226 0.000000800 18 6 -0.000000209 0.000000432 0.000000561 19 6 -0.000000233 -0.000002216 -0.000001784 20 6 0.000000010 -0.000000365 -0.000000160 21 6 0.000000582 -0.000000541 0.000000148 22 6 0.000000779 -0.000001125 -0.000000808 23 6 -0.000000140 -0.000001696 -0.000001132 24 6 -0.000000640 -0.000001727 -0.000000865 25 6 -0.000000442 -0.000001022 -0.000000585 26 6 -0.000000481 0.000000657 0.000000419 27 6 -0.000000743 -0.000000134 -0.000000229 28 6 -0.000001074 0.000000040 -0.000000414 29 6 -0.000000757 0.000000732 0.000000395 30 6 -0.000000302 0.000001324 0.000000760 31 6 -0.000000146 0.000001255 0.000000895 32 1 0.000002276 -0.000002425 -0.000000982 33 1 0.000001683 -0.000000158 0.000000339 34 1 -0.000000401 -0.000000194 -0.000000636 35 1 -0.000000358 0.000001927 0.000000988 36 1 0.000000446 0.000001599 0.000001023 37 1 0.000000884 0.000000276 0.000000350 38 1 0.000000845 -0.000001077 -0.000000521 39 1 -0.000001071 -0.000002262 -0.000001663 40 1 -0.000000970 -0.000000941 -0.000000907 41 1 -0.000001102 -0.000000602 -0.000000668 42 1 -0.000001001 0.000000807 0.000000256 43 1 -0.000000061 0.000001893 0.000001147 44 1 0.000001318 0.000001087 0.000000795 45 1 0.000001298 0.000000115 0.000000546 46 1 -0.000002184 0.000000900 0.000000089 47 1 -0.000002071 0.000001896 0.000000782 48 1 -0.000001956 0.000001516 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000427 RMS 0.000000110 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -1.22D-09 DEPred=-1.18D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00223 0.00298 0.00433 0.00465 Eigenvalues --- 0.00768 0.00817 0.01021 0.01327 0.01504 Eigenvalues --- 0.01642 0.01805 0.01868 0.01968 0.02000 Eigenvalues --- 0.02063 0.02114 0.02144 0.02153 0.02166 Eigenvalues --- 0.02206 0.02212 0.02235 0.02243 0.02272 Eigenvalues --- 0.02307 0.02412 0.02455 0.02589 0.02602 Eigenvalues --- 0.02696 0.03091 0.03571 0.04311 0.04356 Eigenvalues --- 0.04592 0.04971 0.05354 0.05440 0.05466 Eigenvalues --- 0.05732 0.06222 0.06513 0.06710 0.07389 Eigenvalues --- 0.07885 0.08590 0.08812 0.09263 0.11747 Eigenvalues --- 0.12351 0.12771 0.13780 0.14392 0.14933 Eigenvalues --- 0.15433 0.15540 0.15745 0.15773 0.15960 Eigenvalues --- 0.15980 0.16018 0.16044 0.16306 0.17079 Eigenvalues --- 0.18543 0.18883 0.19306 0.20214 0.20853 Eigenvalues --- 0.21802 0.22032 0.22163 0.22788 0.22930 Eigenvalues --- 0.23154 0.23629 0.24469 0.24504 0.24755 Eigenvalues --- 0.24902 0.24962 0.25290 0.26201 0.27249 Eigenvalues --- 0.28443 0.29108 0.29514 0.30041 0.31523 Eigenvalues --- 0.32063 0.32510 0.34023 0.34312 0.34374 Eigenvalues --- 0.34529 0.34707 0.34875 0.35190 0.35382 Eigenvalues --- 0.35439 0.35513 0.35538 0.35590 0.35668 Eigenvalues --- 0.35804 0.35933 0.36145 0.36386 0.36810 Eigenvalues --- 0.37206 0.38336 0.40530 0.41448 0.41816 Eigenvalues --- 0.42553 0.43314 0.43612 0.45148 0.45754 Eigenvalues --- 0.46063 0.46393 0.47093 0.47265 0.47881 Eigenvalues --- 0.47976 0.48778 0.49396 0.50284 0.51587 Eigenvalues --- 0.52253 0.53089 0.55088 0.56116 0.58921 Eigenvalues --- 0.62856 0.66597 1.27273 Eigenvalue 1 is 3.33D-07 Eigenvector: D65 D63 D67 D60 D62 1 0.25262 0.24057 0.22732 0.20111 0.19536 D61 D46 D45 D40 D47 1 0.19437 0.18735 0.17996 0.17737 0.17056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-6.17201939D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.00117 0.02469 0.00187 0.01622 -0.04394 Iteration 1 RMS(Cart)= 0.00021322 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00001 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55982 R4 2.54155 0.00000 0.00000 -0.00002 -0.00002 2.54154 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00002 0.00002 2.55562 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54009 R9 2.73575 0.00000 0.00000 -0.00002 -0.00002 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 -0.00002 -0.00002 2.49735 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46227 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00002 0.00002 2.63597 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 -0.00001 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00001 1.56335 A2 1.86054 0.00000 0.00000 0.00002 0.00002 1.86056 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11308 0.00000 0.00000 -0.00002 -0.00002 2.11306 A5 2.25544 0.00000 0.00000 0.00002 0.00002 2.25546 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78839 A7 1.78572 0.00000 0.00000 0.00002 0.00002 1.78575 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 -0.00002 -0.00001 2.12276 A11 2.15148 0.00000 0.00000 0.00002 0.00002 2.15150 A12 1.92893 0.00000 0.00000 -0.00002 -0.00002 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 -0.00001 -0.00001 1.86035 A18 1.93137 0.00000 0.00000 0.00004 0.00004 1.93141 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 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D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00004 0.00004 -0.00869 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000683 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-5.809717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.928093 6.677635 2 9 0 -2.006730 10.812263 2.835291 3 9 0 2.412801 9.468728 0.000557 4 8 0 1.072916 8.393524 4.471849 5 7 0 1.116990 11.170152 5.084242 6 7 0 2.151933 10.907107 5.914074 7 7 0 2.698754 12.551885 4.461873 8 7 0 -0.511518 7.358175 6.486312 9 7 0 3.789999 4.281334 11.978031 10 6 0 3.071291 11.760225 5.502331 11 6 0 1.463145 12.146080 4.227213 12 6 0 -0.105015 10.396350 5.145436 13 6 0 -0.064509 9.169127 4.193713 14 6 0 -1.365311 8.319684 4.372383 15 6 0 -1.374034 7.104535 3.433700 16 6 0 -1.499547 7.859472 5.800564 17 6 0 -2.209258 7.235835 8.040790 18 6 0 -0.891003 7.007108 7.765446 19 6 0 2.997976 4.743739 11.267977 20 6 0 0.109648 6.428809 8.681372 21 6 0 -0.108265 6.398287 10.064231 22 6 0 0.833005 5.843326 10.916247 23 6 0 2.017569 5.315771 10.389323 24 6 0 2.251170 5.348479 9.010197 25 6 0 1.300426 5.902271 8.167146 26 6 0 0.062723 9.652269 2.751586 27 6 0 1.188369 9.325174 1.997606 28 6 0 1.313863 9.799148 0.701972 29 6 0 0.353679 10.599633 0.105882 30 6 0 -0.774968 10.932122 0.846690 31 6 0 -0.898873 10.457556 2.141198 32 1 0 4.042554 11.817684 5.973038 33 1 0 0.793207 12.525545 3.469180 34 1 0 0.904076 7.946244 5.320780 35 1 0 -2.219822 8.957389 4.136081 36 1 0 -2.757744 7.022281 8.946040 37 1 0 -1.011341 6.825478 10.485971 38 1 0 0.658534 5.825168 11.985818 39 1 0 3.169765 4.939856 8.604952 40 1 0 1.475089 5.923872 7.097968 41 1 0 1.961564 8.705149 2.430823 42 1 0 0.486326 10.952977 -0.909394 43 1 0 -1.558202 11.555332 0.432114 44 1 0 -0.946450 11.045252 4.900894 45 1 0 -0.210238 10.061745 6.177787 46 1 0 -0.494925 6.482484 3.614734 47 1 0 -2.270699 6.503291 3.600157 48 1 0 -1.365379 7.426999 2.390146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904548 0.000000 3 F 8.728033 5.419691 0.000000 4 O 4.648979 4.244154 4.789969 0.000000 5 N 5.471843 3.865681 5.515235 2.843700 0.000000 6 N 5.993905 5.175169 6.091524 3.092311 1.352376 7 N 7.660549 5.273863 5.430559 4.464909 2.190550 8 N 2.553171 5.243695 7.420990 2.764134 4.375958 9 N 9.348840 12.642974 13.124999 8.979722 10.105697 10 C 7.269183 5.813607 5.996173 4.048465 2.083813 11 C 6.606993 3.969452 5.092611 3.780715 1.344157 12 C 4.096319 3.020972 5.802556 2.419205 1.447691 13 C 4.035533 2.883995 4.879486 1.404513 2.488590 14 C 2.848963 2.997836 5.891290 2.441372 3.846262 15 C 3.717809 3.808627 5.631696 2.954117 5.045664 16 C 1.733227 4.215336 7.178876 2.944192 4.280186 17 C 1.717997 6.318946 9.539108 4.985002 5.940029 18 C 2.539593 6.326965 8.790233 4.077611 5.343391 19 C 8.191580 11.531880 12.232036 7.950732 9.114575 20 C 3.986056 7.607259 9.481675 4.744267 6.036093 21 C 4.704304 8.680146 10.819469 6.053998 7.005158 22 C 6.078623 9.902337 11.609978 6.934791 7.903670 23 C 6.760598 10.172011 11.195076 6.736574 7.951648 24 C 6.292500 9.279661 9.908389 5.590812 7.112760 25 C 4.975468 7.967057 8.980544 4.462435 6.106433 26 C 5.265311 2.373864 3.622804 2.358863 2.976027 27 C 6.429429 3.622404 2.346922 2.646353 3.596716 28 C 7.599845 4.074775 1.344925 4.030610 4.595945 29 C 7.843767 3.614750 2.351599 4.944278 5.068748 30 C 6.924113 2.342250 3.608231 4.795929 4.646828 31 C 5.600215 1.354596 4.065378 3.685121 3.637720 32 H 8.069885 6.888408 6.621497 4.774640 3.125410 33 H 6.765012 3.343172 4.898832 4.261125 2.133155 34 H 4.126480 4.781685 5.735763 0.974294 3.239578 35 H 2.848965 2.275527 6.230989 3.357500 4.114564 36 H 2.453865 7.229747 10.617971 6.047532 6.865266 37 H 4.432354 8.684363 11.342637 6.555345 7.251528 38 H 6.777322 10.756713 12.649089 7.951596 8.741326 39 H 7.114956 9.724724 9.752912 5.779891 7.444856 40 H 4.914930 7.361375 7.988651 3.627316 5.630877 41 H 6.571604 4.511195 2.587056 2.247797 3.718895 42 H 8.877948 4.500865 2.596596 5.987709 6.030636 43 H 7.363543 2.555110 4.506553 5.765351 5.380270 44 H 4.130552 2.333494 6.146811 3.360592 2.075331 45 H 3.541969 3.868196 6.737223 2.709183 2.045957 46 H 4.208449 4.651889 5.516774 2.616266 5.170295 47 H 3.467350 4.384284 6.609547 3.938603 5.954707 48 H 4.613295 3.474118 4.914615 3.348573 5.237509 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 4.473963 6.432638 0.000000 9 N 9.129935 11.228778 7.624237 0.000000 10 C 1.320061 1.359435 5.760450 9.918923 0.000000 11 C 2.203402 1.321541 5.650386 11.284665 2.088287 12 C 2.438338 3.602042 3.345699 9.962375 3.475118 13 C 3.300429 4.376138 2.955567 9.967114 4.273115 14 C 4.630613 5.868233 2.474299 10.036502 5.726914 15 C 5.748413 6.878834 3.182248 10.375128 6.761331 16 C 4.757549 6.437124 1.302977 8.885014 6.016426 17 C 6.084500 8.072026 2.305144 7.760285 7.402572 18 C 5.281764 7.385425 1.379653 6.862033 6.588899 19 C 8.207751 10.362419 6.481986 1.159869 9.081802 20 C 5.646594 7.873989 2.463302 5.387448 6.877618 21 C 6.531597 8.782513 3.726326 4.831209 7.724693 22 C 7.239004 9.494457 4.871020 3.508707 8.326470 23 C 7.163027 9.378701 5.079488 2.595296 8.156226 24 C 6.363503 8.530922 4.247507 3.509250 7.354468 25 C 5.554258 7.739622 2.868450 4.832003 6.674791 26 C 3.992587 4.275689 4.420497 11.307821 4.589288 27 C 4.332400 4.331922 5.187213 11.481188 4.664544 28 C 5.394066 4.861311 6.538269 12.795586 5.475201 29 C 6.087968 5.318395 7.208710 13.880818 6.152565 30 C 5.851987 5.268769 6.681903 13.746950 6.095446 31 C 4.872793 4.765991 5.351282 12.525754 5.362496 32 H 2.099304 2.151388 6.394549 9.639518 1.080842 33 H 3.231561 2.148777 6.124305 12.220815 3.147870 34 H 3.267393 5.017023 1.925668 8.128906 4.390471 35 H 5.106359 6.100732 3.316530 10.930673 6.141531 36 H 6.956265 8.969818 3.347927 7.718724 8.263467 37 H 6.896973 9.101994 4.065816 5.634872 8.115188 38 H 8.057444 10.296648 5.827838 3.491355 9.114926 39 H 6.624568 8.679283 4.887612 3.492277 7.493557 40 H 5.166464 7.237189 2.525462 5.645507 6.257550 41 H 4.125275 4.412029 4.937354 10.680004 4.472041 42 H 7.023963 6.025102 8.283402 14.883238 6.960166 43 H 6.651103 5.945902 7.440765 14.656824 6.868863 44 H 3.262759 3.968651 4.036985 10.875220 4.124943 45 H 2.522704 4.196116 2.737745 9.113610 3.756263 46 H 5.645362 6.910489 3.002177 9.651444 6.643453 47 H 6.656387 7.875501 3.486464 10.576291 7.732431 48 H 6.074595 6.861027 4.184780 11.331402 6.938774 11 12 13 14 15 11 C 0.000000 12 C 2.522660 0.000000 13 C 3.346207 1.553542 0.000000 14 C 4.760520 2.549216 1.563830 0.000000 15 C 5.839214 3.921287 2.560276 1.535509 0.000000 16 C 5.443160 2.968108 2.521211 1.506492 2.487514 17 C 7.220832 4.774910 4.810152 3.917166 4.684028 18 C 6.668594 4.355364 4.256136 3.668883 4.359683 19 C 10.330669 8.891911 8.888649 8.909258 9.277053 20 C 7.372833 5.318863 5.261060 4.931359 5.495087 21 C 8.341297 6.338696 6.491721 6.137513 6.787113 22 C 9.212218 7.410274 7.553737 7.333969 7.902542 23 C 9.215862 7.603684 7.587423 7.528011 7.942502 24 C 8.348969 6.780043 6.569492 6.589105 6.879182 25 C 7.384762 5.594886 5.321989 5.229749 5.568096 26 C 3.218347 2.512432 1.526219 2.538119 3.003414 27 C 3.606129 3.567786 2.533168 3.629306 3.682324 28 C 4.237653 4.702579 3.806455 4.778986 4.684877 29 C 4.539580 5.064468 4.351045 5.133822 5.125922 30 C 4.232113 4.383504 3.849086 4.427623 4.658532 31 C 3.575151 3.107958 2.563012 3.125100 3.624788 32 H 3.131948 4.461776 5.200848 6.636498 7.615867 33 H 1.080474 2.854840 3.539233 4.812925 5.838282 34 H 4.375737 2.655566 1.924546 2.487776 3.075602 35 H 4.872402 2.749875 2.166455 1.092106 2.154475 36 H 8.144725 5.732879 5.869163 4.953833 5.683952 37 H 8.579274 6.487979 6.780980 6.303483 7.067102 38 H 10.039784 8.262538 8.510096 8.263350 8.882951 39 H 8.602722 7.243326 6.914210 7.064333 7.216217 40 H 6.852536 5.129539 4.619171 4.608319 4.789397 41 H 3.913496 3.807891 2.725441 3.871219 3.833268 42 H 5.363059 6.109049 5.433897 6.185463 6.093760 43 H 4.886747 5.066596 4.698374 5.102190 5.371501 44 H 2.733462 1.090360 2.190380 2.807755 4.226669 45 H 3.308988 1.090312 2.180494 2.761966 4.198753 46 H 6.023744 4.220596 2.781821 2.169541 1.092041 47 H 6.795283 4.715293 3.510879 2.171484 1.092342 48 H 5.800439 4.242309 2.824912 2.173971 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431301 0.000000 18 C 2.226569 1.365989 0.000000 19 C 7.734863 6.613664 5.702168 0.000000 20 C 3.596576 2.537511 1.474670 4.227579 0.000000 21 C 4.716946 3.034794 2.503548 3.719578 1.400256 22 C 5.972927 4.411654 3.775465 2.453550 2.420888 23 C 6.316425 5.202722 4.266749 1.435427 2.792152 24 C 5.538475 4.939360 3.764798 2.453773 2.421023 25 C 4.155863 3.756626 2.486844 3.720083 1.399866 26 C 3.866663 6.243135 5.748501 10.258572 6.749464 27 C 4.882179 7.240807 6.554785 10.497809 7.363783 28 C 6.137856 8.534707 7.908830 11.833591 8.745293 29 C 6.585768 8.991471 8.551280 12.879292 9.539096 30 C 5.874271 8.214304 7.955399 12.693873 9.079901 31 C 4.527893 6.848488 6.598319 11.451254 7.747373 32 H 6.812642 8.022100 7.119997 8.897653 7.200194 33 H 5.697747 7.608906 7.193582 11.235602 8.050117 34 H 2.452576 4.194757 3.175009 7.071747 3.771910 35 H 2.120076 4.267389 4.329162 9.790005 5.699107 36 H 3.489694 1.079778 2.208790 6.611464 2.940101 37 H 4.822916 2.753598 2.729235 4.584735 2.161143 38 H 6.859524 5.077150 4.648611 2.675401 3.403677 39 H 6.179905 5.875686 4.633373 2.675757 3.403989 40 H 3.778659 4.023006 2.686507 4.593569 2.150944 41 H 4.904041 7.143274 6.283207 9.739723 6.905120 42 H 7.650948 10.059280 9.629110 13.897891 10.610974 43 H 6.517904 8.773476 8.655013 13.585745 9.854604 44 H 3.356266 5.095615 4.951297 9.788121 6.059612 45 H 2.579656 3.930983 3.509261 8.030184 4.423628 46 H 2.771861 4.805876 4.202442 8.590443 5.102863 47 H 2.697350 4.501069 4.416676 9.468391 5.611626 48 H 3.440347 5.716507 5.412503 10.249616 6.538472 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789268 2.426746 1.399153 0.000000 25 C 2.414409 2.789178 2.407560 1.386121 0.000000 26 C 8.005774 9.042294 8.997871 7.904563 6.702439 27 C 8.678615 9.580799 9.337227 8.131425 7.056348 28 C 10.061819 10.964086 10.697694 9.471726 8.421085 29 C 10.818198 11.820161 11.680621 10.510086 9.377928 30 C 10.293843 11.396376 11.419435 10.342988 9.121170 31 C 8.937403 10.064393 10.147668 9.121873 7.867629 32 H 7.958456 8.392227 8.116589 7.367768 6.879353 33 H 9.047135 10.005620 10.068182 9.183616 8.136088 34 H 5.091300 5.978007 5.818023 4.709017 3.526574 35 H 6.793426 8.061500 8.385696 7.534653 6.162417 36 H 2.942696 4.262056 5.272462 5.281566 4.281336 37 H 1.084391 2.133394 3.385683 3.873424 3.401988 38 H 2.146844 1.083859 2.157604 3.408524 3.873012 39 H 3.873241 3.408636 2.157047 1.083981 2.147637 40 H 3.395703 3.872727 3.390736 2.142428 1.083567 41 H 8.238611 9.025857 8.650361 7.391837 6.418616 42 H 11.896183 12.886989 12.719426 11.529238 10.419020 43 H 11.021574 12.176285 12.282682 11.252547 9.997978 44 H 6.996920 8.149292 8.469664 7.717795 6.493621 45 H 5.341888 6.429340 6.724911 6.024612 4.851895 46 H 6.461625 7.448759 7.319078 6.159384 4.927919 47 H 6.816994 7.974566 8.117403 7.144887 5.828512 48 H 7.844116 8.946245 8.938034 7.824624 6.542556 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405794 1.385305 0.000000 29 C 2.825226 2.428904 1.384938 0.000000 30 C 2.443026 2.785962 2.380712 1.390393 0.000000 31 C 1.394893 2.378968 2.720492 2.394072 1.384310 32 H 5.559302 5.492089 6.269321 7.036687 7.090288 33 H 3.050290 3.544582 3.919409 3.900525 3.446103 34 H 3.196741 3.609121 4.993452 5.876952 5.634903 35 H 2.758568 4.040311 4.998860 5.055925 4.099666 36 H 7.296789 8.316000 9.604876 10.031291 9.209654 37 H 8.304521 9.118089 10.486941 11.128961 10.480273 38 H 10.013627 10.596940 11.981116 12.807081 12.337587 39 H 8.131571 8.173981 9.461194 10.592337 10.566873 40 H 5.898030 6.137162 7.480142 8.485845 8.320084 41 H 2.146048 1.081637 2.145991 3.402898 3.867492 42 H 3.908203 3.404887 2.147705 1.083158 2.162205 43 H 3.410131 3.868853 3.377242 2.162193 1.083383 44 H 2.752882 3.993144 4.928766 4.988091 4.059405 45 H 3.461364 4.469067 5.690027 6.121712 5.431120 46 H 3.332196 3.678243 4.770342 5.475682 5.247835 47 H 4.010111 4.743032 5.666678 5.989770 5.425250 48 H 2.668696 3.206055 3.956686 4.270671 3.875142 31 32 33 34 35 31 C 0.000000 32 H 6.399270 0.000000 33 H 2.983832 4.162767 0.000000 34 H 4.434755 5.026284 4.940720 0.000000 35 H 2.823998 7.125521 4.717504 3.490654 0.000000 36 H 7.846171 8.836215 8.537633 5.234992 5.212457 37 H 9.101641 8.416089 9.218596 5.621756 6.806362 38 H 10.990954 9.138674 10.837264 6.998713 8.928275 39 H 9.422258 7.415744 9.463977 4.995749 8.072114 40 H 7.124574 6.526436 7.564070 2.752171 5.623821 41 H 3.367033 5.154191 4.127793 3.169553 4.522778 42 H 3.386787 7.795020 4.662516 6.930369 6.063203 43 H 2.135601 7.882838 3.961591 6.556476 4.572354 44 H 2.821980 5.161037 2.695826 3.633813 2.562340 45 H 4.113993 4.605593 3.796547 2.539981 3.070276 46 H 4.258601 7.390174 6.180539 2.647714 3.061409 47 H 4.432458 8.586647 6.758123 3.888683 2.512449 48 H 3.076341 7.833325 5.640832 3.742814 2.473955 36 37 38 39 40 36 H 0.000000 37 H 2.336673 0.000000 38 H 4.726974 2.457365 0.000000 39 H 6.291916 4.957364 4.303523 0.000000 40 H 4.747499 4.298115 4.956569 2.472088 0.000000 41 H 8.219000 8.789581 10.064298 7.331920 5.454759 42 H 11.095221 12.212026 13.878420 11.570706 9.507228 43 H 9.719793 11.124325 13.085746 11.528810 9.238387 44 H 5.985674 7.000270 8.945467 8.242520 6.076143 45 H 4.836461 5.447535 7.241310 6.599190 4.561694 46 H 5.816747 6.899146 8.475704 6.380590 4.040534 47 H 5.393054 7.007440 8.908398 7.555856 5.157648 48 H 6.714329 8.125856 9.936750 8.085619 5.700108 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950468 2.518446 0.000000 44 H 4.475922 5.985048 4.539208 0.000000 45 H 4.538372 7.176882 6.087739 1.771934 0.000000 46 H 3.517986 6.435518 6.082221 4.762030 4.411507 47 H 4.911983 6.909193 6.005603 4.906624 4.853069 48 H 3.564249 5.171876 4.573205 4.423924 4.756308 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774659 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): 0.2318911 0.0729728 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759247711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334682139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000021 0.000021 -0.000029 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 7.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3633 3545. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3287 3002. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002816 -0.000004917 -0.000001767 2 9 0.000007851 0.000002608 -0.000000772 3 9 0.000003536 -0.000001428 -0.000004640 4 8 0.000000555 0.000000344 -0.000002849 5 7 0.000007518 0.000005547 0.000008995 6 7 -0.000003273 0.000002175 -0.000013318 7 7 0.000014455 0.000008203 -0.000004292 8 7 -0.000005358 0.000001508 -0.000002238 9 7 -0.000001704 -0.000002614 -0.000005253 10 6 -0.000000528 -0.000005625 0.000002495 11 6 -0.000004254 -0.000013399 0.000010005 12 6 0.000002695 0.000000454 0.000000857 13 6 -0.000001457 0.000001467 -0.000002126 14 6 0.000001147 -0.000001970 0.000003155 15 6 -0.000000543 -0.000001654 0.000000537 16 6 0.000009407 0.000011291 0.000007970 17 6 -0.000001632 0.000007784 0.000000829 18 6 0.000002683 -0.000003031 -0.000006317 19 6 -0.000000206 -0.000000717 0.000001779 20 6 -0.000002299 -0.000001328 0.000002398 21 6 0.000001550 0.000000273 0.000004026 22 6 0.000000842 -0.000001447 -0.000002932 23 6 -0.000000244 -0.000002981 -0.000003881 24 6 -0.000001291 -0.000001335 -0.000001458 25 6 0.000006587 -0.000004772 -0.000000845 26 6 -0.000003076 0.000005554 -0.000003142 27 6 -0.000003765 -0.000000298 0.000002720 28 6 -0.000003234 -0.000001815 0.000007072 29 6 -0.000000952 0.000004703 -0.000002122 30 6 -0.000002909 0.000002158 0.000001410 31 6 -0.000001573 -0.000005994 0.000008785 32 1 0.000002932 -0.000000196 -0.000001577 33 1 0.000002175 -0.000000188 -0.000001259 34 1 -0.000003185 -0.000005031 0.000002752 35 1 -0.000000775 -0.000000565 0.000002566 36 1 -0.000000957 0.000001943 0.000003247 37 1 -0.000000916 0.000000588 0.000001906 38 1 -0.000001488 0.000000010 -0.000000075 39 1 -0.000001261 -0.000002241 -0.000002987 40 1 0.000000403 -0.000000664 -0.000001850 41 1 -0.000002096 0.000000344 -0.000003005 42 1 -0.000001162 0.000001056 -0.000002128 43 1 -0.000000398 0.000002568 -0.000000013 44 1 -0.000001149 -0.000000519 -0.000001007 45 1 -0.000000617 0.000001464 0.000000284 46 1 -0.000004584 0.000002259 0.000000158 47 1 -0.000002538 0.000000224 -0.000000517 48 1 -0.000002095 0.000000203 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014455 RMS 0.000003969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009584 RMS 0.000002492 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= 5.59D-09 DEPred=-5.81D-11 R=-9.62D+01 Trust test=-9.62D+01 RLast= 6.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00209 0.00262 0.00423 0.00631 Eigenvalues --- 0.00818 0.00876 0.01056 0.01213 0.01338 Eigenvalues --- 0.01568 0.01837 0.01866 0.01967 0.01999 Eigenvalues --- 0.02076 0.02116 0.02128 0.02149 0.02165 Eigenvalues --- 0.02174 0.02214 0.02218 0.02243 0.02255 Eigenvalues --- 0.02270 0.02329 0.02403 0.02507 0.02529 Eigenvalues --- 0.02636 0.02957 0.03254 0.03976 0.04392 Eigenvalues --- 0.04760 0.05012 0.05289 0.05452 0.05521 Eigenvalues --- 0.05689 0.05868 0.06172 0.06590 0.06652 Eigenvalues --- 0.07685 0.07917 0.08709 0.08866 0.11626 Eigenvalues --- 0.12699 0.13516 0.13727 0.14605 0.14993 Eigenvalues --- 0.15422 0.15564 0.15684 0.15881 0.15970 Eigenvalues --- 0.15983 0.16011 0.16061 0.16334 0.17314 Eigenvalues --- 0.17846 0.18417 0.19609 0.20411 0.21016 Eigenvalues --- 0.21661 0.22058 0.22287 0.22634 0.22978 Eigenvalues --- 0.23342 0.23584 0.24122 0.24465 0.24678 Eigenvalues --- 0.24889 0.25115 0.25364 0.26451 0.27315 Eigenvalues --- 0.27826 0.28796 0.29702 0.29822 0.31659 Eigenvalues --- 0.32460 0.32603 0.33725 0.34224 0.34398 Eigenvalues --- 0.34582 0.34775 0.34883 0.35098 0.35375 Eigenvalues --- 0.35474 0.35500 0.35526 0.35567 0.35589 Eigenvalues --- 0.35758 0.35872 0.36110 0.36391 0.37129 Eigenvalues --- 0.37249 0.37747 0.38768 0.41355 0.41816 Eigenvalues --- 0.42471 0.43248 0.43522 0.44119 0.45408 Eigenvalues --- 0.45744 0.46111 0.47008 0.47350 0.47619 Eigenvalues --- 0.48042 0.48124 0.48909 0.49987 0.51038 Eigenvalues --- 0.51143 0.52262 0.53292 0.55399 0.59336 Eigenvalues --- 0.61087 0.66548 1.25921 Eigenvalue 1 is 7.22D-07 Eigenvector: D65 D67 D63 D66 D68 1 0.29546 0.27720 0.27666 0.26694 0.24868 D64 D73 D74 D75 D76 1 0.24815 -0.24613 -0.24371 -0.24247 -0.24005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-3.19088645D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00625 0.70739 0.02218 0.01165 0.25253 Iteration 1 RMS(Cart)= 0.00020864 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 -0.00001 0.00000 -0.00001 3.24654 R3 2.55982 -0.00001 -0.00001 0.00000 -0.00002 2.55980 R4 2.54154 0.00001 0.00002 0.00000 0.00002 2.54155 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00001 0.00001 0.00000 0.00001 1.84116 R7 2.55562 -0.00001 -0.00002 0.00000 -0.00002 2.55560 R8 2.54009 -0.00001 -0.00001 0.00000 -0.00001 2.54007 R9 2.73574 0.00001 0.00002 0.00000 0.00002 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49735 0.00001 0.00002 0.00000 0.00002 2.49737 R13 2.46227 -0.00001 -0.00001 0.00000 -0.00001 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00002 0.00000 0.00002 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90169 0.00001 0.00002 0.00000 0.00002 2.90171 R24 2.84686 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64536 0.00001 0.00001 0.00000 0.00001 2.64538 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 -0.00001 0.00000 -0.00001 2.63381 R44 2.63597 -0.00001 -0.00002 0.00000 -0.00002 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00001 0.00000 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86056 0.00000 -0.00002 0.00000 -0.00002 1.86054 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11306 0.00001 0.00002 0.00000 0.00002 2.11308 A5 2.25546 0.00000 -0.00002 0.00000 -0.00002 2.25544 A6 1.78839 0.00001 0.00001 0.00000 0.00001 1.78840 A7 1.78575 -0.00001 -0.00002 0.00000 -0.00002 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12278 A11 2.15150 0.00000 -0.00002 0.00000 -0.00002 2.15148 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86035 0.00000 0.00001 0.00000 0.00001 1.86036 A18 1.93141 0.00000 -0.00004 0.00000 -0.00003 1.93137 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91349 0.00000 0.00001 0.00000 0.00001 1.91350 A22 1.92948 -0.00001 -0.00003 0.00000 -0.00003 1.92945 A23 1.86964 0.00000 0.00003 0.00000 0.00003 1.86967 A24 1.91496 0.00000 0.00002 0.00000 0.00003 1.91498 A25 1.90812 0.00000 -0.00001 0.00000 -0.00002 1.90811 A26 1.92757 0.00000 -0.00002 0.00000 -0.00001 1.92755 A27 1.94415 0.00000 0.00001 0.00000 0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88997 0.00000 -0.00002 0.00000 -0.00002 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92526 0.00000 0.00001 0.00000 0.00001 1.92527 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92878 A36 1.89865 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14648 -0.00001 -0.00002 0.00000 -0.00002 2.14646 A41 2.15184 0.00000 0.00001 0.00000 0.00001 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00002 0.00000 0.00002 2.08175 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11336 0.00000 -0.00001 0.00000 -0.00001 2.11335 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10030 0.00000 0.00001 0.00000 0.00001 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09920 0.00000 -0.00002 0.00000 -0.00002 2.09918 A56 2.09602 0.00000 0.00002 0.00000 0.00002 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09283 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09850 0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08527 0.00000 0.00001 0.00000 0.00001 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09925 0.00001 0.00001 0.00000 0.00001 2.09926 A67 2.13976 -0.00001 -0.00002 0.00000 -0.00002 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00001 0.00000 0.00001 2.08886 A71 2.10130 0.00000 -0.00001 0.00000 -0.00001 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13827 0.00000 0.00001 0.00000 0.00000 2.13827 A75 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 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0.00000 0.00003 0.00000 0.00003 0.95311 D31 3.07520 0.00000 0.00002 0.00000 0.00002 3.07521 D32 -1.09166 0.00000 0.00000 0.00000 0.00000 -1.09165 D33 3.07711 0.00000 0.00002 0.00000 0.00002 3.07713 D34 -1.08396 0.00000 0.00000 0.00000 0.00000 -1.08395 D35 1.03237 0.00000 -0.00001 0.00000 -0.00001 1.03236 D36 -1.11091 0.00000 0.00000 0.00000 0.00000 -1.11091 D37 1.01121 0.00000 -0.00002 0.00000 -0.00002 1.01119 D38 3.12754 0.00000 -0.00003 0.00000 -0.00003 3.12751 D39 -1.04261 0.00000 0.00011 0.00000 0.00012 -1.04249 D40 1.08918 0.00000 0.00012 0.00000 0.00012 1.08930 D41 -3.13086 0.00000 0.00011 0.00000 0.00011 -3.13075 D42 3.12808 0.00000 0.00011 0.00000 0.00011 3.12819 D43 -1.02332 0.00000 0.00011 0.00000 0.00012 -1.02320 D44 1.03982 0.00000 0.00010 0.00000 0.00010 1.03993 D45 1.02349 0.00000 0.00012 0.00000 0.00012 1.02361 D46 -3.12791 0.00001 0.00013 0.00000 0.00013 -3.12778 D47 -1.06477 0.00000 0.00011 0.00000 0.00012 -1.06465 D48 -0.02877 0.00000 0.00006 0.00000 0.00006 -0.02871 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0.30966 D68 -2.84755 0.00000 -0.00001 0.00000 -0.00001 -2.84756 D69 -0.01472 0.00000 0.00006 0.00000 0.00007 -0.01466 D70 3.13759 0.00000 0.00003 0.00001 0.00004 3.13763 D71 3.10444 0.00000 0.00003 0.00000 0.00003 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83196 0.00000 -0.00001 0.00000 -0.00001 2.83195 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32085 0.00000 0.00003 0.00000 0.00002 -0.32082 D76 2.82297 0.00000 0.00003 -0.00001 0.00003 2.82300 D77 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13263 D78 -0.02748 0.00000 0.00001 0.00000 0.00000 -0.02748 D79 -0.01117 0.00000 -0.00001 0.00000 -0.00001 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13628 0.00000 0.00000 0.00000 0.00001 -3.13627 D82 -0.00123 0.00000 0.00001 0.00000 0.00002 -0.00121 D83 0.00750 0.00000 0.00001 0.00000 0.00001 0.00751 D84 -3.14064 0.00000 0.00002 0.00000 0.00002 -3.14062 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 -0.00001 0.00000 -0.00001 -3.11605 D88 0.01589 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13796 0.00000 -0.00002 0.00000 -0.00002 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00600 0.00000 -0.00002 0.00000 -0.00001 0.00599 D92 -3.13159 0.00000 0.00000 0.00000 0.00001 -3.13158 D93 -3.14157 0.00000 0.00002 0.00000 0.00002 -3.14155 D94 0.00321 0.00000 0.00002 0.00000 0.00002 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13503 0.00000 -0.00002 0.00000 -0.00002 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10971 0.00000 0.00002 0.00000 0.00002 -3.10969 D102 0.02723 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00174 0.00000 0.00003 0.00000 0.00003 0.00177 D104 3.13868 0.00000 0.00002 0.00000 0.00002 3.13871 D105 -0.02214 0.00000 0.00004 0.00000 0.00004 -0.02210 D106 3.10878 0.00000 -0.00001 0.00000 -0.00001 3.10877 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13916 0.00000 -0.00002 0.00000 -0.00002 3.13915 D110 -0.00044 0.00000 -0.00001 0.00000 -0.00001 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14041 0.00000 -0.00001 0.00000 0.00000 -3.14041 D114 0.00064 0.00000 0.00002 0.00000 0.00002 0.00065 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 -0.00001 0.00000 -0.00001 -3.14037 D120 0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00010 D121 3.13181 0.00000 -0.00005 0.00000 -0.00005 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00869 0.00000 -0.00004 0.00000 -0.00004 -0.00873 D124 -3.13980 0.00000 0.00001 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000677 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-5.364353D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927859 6.677464 2 9 0 -2.006634 10.812457 2.835592 3 9 0 2.412493 9.468854 0.000274 4 8 0 1.072991 8.393411 4.471692 5 7 0 1.117136 11.170062 5.084230 6 7 0 2.152163 10.906964 5.913923 7 7 0 2.698855 12.551828 4.461765 8 7 0 -0.511448 7.358182 6.486305 9 7 0 3.789859 4.281541 11.978313 10 6 0 3.071482 11.760106 5.502149 11 6 0 1.463215 12.146020 4.227216 12 6 0 -0.104865 10.396241 5.145457 13 6 0 -0.064431 9.169062 4.193659 14 6 0 -1.365220 8.319600 4.372333 15 6 0 -1.373919 7.104417 3.433681 16 6 0 -1.499466 7.859434 5.800520 17 6 0 -2.209280 7.235698 8.040675 18 6 0 -0.890990 7.007053 7.765403 19 6 0 2.997840 4.743911 11.268233 20 6 0 0.109629 6.428808 8.681402 21 6 0 -0.108408 6.398253 10.064243 22 6 0 0.832821 5.843339 10.916328 23 6 0 2.017467 5.315871 10.389500 24 6 0 2.251197 5.348619 9.010396 25 6 0 1.300497 5.902361 8.167270 26 6 0 0.062701 9.652302 2.751559 27 6 0 1.188240 9.325187 1.997434 28 6 0 1.313641 9.799280 0.701836 29 6 0 0.353455 10.599895 0.105911 30 6 0 -0.775100 10.932382 0.846865 31 6 0 -0.898901 10.457698 2.141343 32 1 0 4.042788 11.817559 5.972770 33 1 0 0.793217 12.525510 3.469247 34 1 0 0.904149 7.946062 5.320592 35 1 0 -2.219751 8.957271 4.136014 36 1 0 -2.757806 7.022106 8.945895 37 1 0 -1.011554 6.825371 10.485915 38 1 0 0.658242 5.825161 11.985881 39 1 0 3.169856 4.940068 8.605221 40 1 0 1.475266 5.924006 7.098108 41 1 0 1.961435 8.705062 2.430502 42 1 0 0.486023 10.953320 -0.909350 43 1 0 -1.558330 11.555690 0.432425 44 1 0 -0.946319 11.045141 4.900975 45 1 0 -0.210048 10.061600 6.177799 46 1 0 -0.494866 6.482325 3.614819 47 1 0 -2.270631 6.503219 3.600066 48 1 0 -1.365149 7.426838 2.390112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904448 0.000000 3 F 8.727992 5.419684 0.000000 4 O 4.649051 4.244136 4.790033 0.000000 5 N 5.471994 3.865513 5.515312 2.843755 0.000000 6 N 5.994146 5.175002 6.091566 3.092344 1.352365 7 N 7.660714 5.273659 5.430620 4.464970 2.190565 8 N 2.553175 5.243596 7.421115 2.764201 4.375903 9 N 9.348825 12.642846 13.125501 8.979878 10.105620 10 C 7.269407 5.813418 5.996226 4.048512 2.083813 11 C 6.607088 3.969239 5.092680 3.780756 1.344150 12 C 4.096429 3.020833 5.802589 2.419221 1.447700 13 C 4.035571 2.883963 4.879498 1.404516 2.488618 14 C 2.848938 2.997886 5.891247 2.441351 3.846300 15 C 3.717701 3.808884 5.631674 2.954038 5.045705 16 C 1.733226 4.215254 7.178893 2.944223 4.280180 17 C 1.717993 6.318794 9.539172 4.985102 5.940103 18 C 2.539595 6.326832 8.790375 4.077713 5.343398 19 C 8.191564 11.531759 12.232523 7.950904 9.114514 20 C 3.986056 7.607131 9.481932 4.744406 6.036076 21 C 4.704284 8.679968 10.819750 6.054171 7.005187 22 C 6.078600 9.902168 11.610337 6.934975 7.903681 23 C 6.760586 10.171891 11.195504 6.736745 7.951606 24 C 6.292508 9.279593 9.908817 5.590954 7.112670 25 C 4.975486 7.966991 8.980881 4.462554 6.106343 26 C 5.265279 2.373851 3.622808 2.358888 2.976035 27 C 6.429400 3.622389 2.346930 2.646402 3.596794 28 C 7.599782 4.074760 1.344933 4.030657 4.595981 29 C 7.843673 3.614742 2.351606 4.944325 5.068724 30 C 6.923995 2.342241 3.608238 4.795955 4.646753 31 C 5.600119 1.354588 4.065380 3.685127 3.637644 32 H 8.070151 6.888224 6.621554 4.774696 3.125411 33 H 6.765040 3.342938 4.898874 4.261151 2.133151 34 H 4.126556 4.781642 5.735833 0.974300 3.239662 35 H 2.848934 2.275572 6.230869 3.357493 4.114653 36 H 2.453863 7.229580 10.618037 6.047642 6.865361 37 H 4.432328 8.684151 11.342873 6.555528 7.251611 38 H 6.777279 10.756508 12.649453 7.951790 8.741358 39 H 7.114968 9.724691 9.753390 5.780008 7.444721 40 H 4.914970 7.361361 7.988967 3.627375 5.630726 41 H 6.571622 4.511185 2.587052 2.247869 3.719051 42 H 8.877843 4.500863 2.596603 5.987761 6.030612 43 H 7.363401 2.555110 4.506559 5.765374 5.380160 44 H 4.130603 2.333284 6.146801 3.360590 2.075339 45 H 3.542148 3.868055 6.737275 2.709214 2.045971 46 H 4.208273 4.652169 5.516975 2.616229 5.170358 47 H 3.467225 4.384478 6.609473 3.938574 5.954757 48 H 4.613242 3.474532 4.914441 3.348397 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473958 6.432632 0.000000 9 N 9.129902 11.228822 7.624246 0.000000 10 C 1.320060 1.359438 5.760459 9.918958 0.000000 11 C 2.203381 1.321552 5.650325 11.284628 2.088278 12 C 2.438351 3.602060 3.345592 9.962247 3.475132 13 C 3.300440 4.376155 2.955560 9.967160 4.273127 14 C 4.630652 5.868258 2.474294 10.036519 5.726945 15 C 5.748410 6.878861 3.182258 10.375162 6.761331 16 C 4.757593 6.437136 1.302971 8.885010 6.016464 17 C 6.084690 8.072151 2.305147 7.760265 7.402759 18 C 5.281862 7.385496 1.379651 6.862024 6.589008 19 C 8.207743 10.362479 6.482003 1.159868 9.081859 20 C 5.646660 7.874059 2.463316 5.387437 6.877716 21 C 6.531754 8.782651 3.726331 4.831214 7.724887 22 C 7.239131 9.494592 4.871028 3.508718 8.326648 23 C 7.163048 9.378774 5.079505 2.595292 8.156305 24 C 6.363423 8.530924 4.247539 3.509226 7.354444 25 C 5.554184 7.739611 2.868484 4.831980 6.674762 26 C 3.992565 4.275671 4.420516 11.307952 4.589264 27 C 4.332441 4.331985 5.187293 11.481495 4.664596 28 C 5.394065 4.861317 6.538348 12.795939 5.475203 29 C 6.087910 5.318309 7.208758 13.881081 6.152491 30 C 5.851888 5.268631 6.681894 13.747061 6.095326 31 C 4.872699 4.765878 5.351244 12.525789 5.362391 32 H 2.099312 2.151382 6.394593 9.639610 1.080842 33 H 3.231543 2.148777 6.124220 12.220765 3.147861 34 H 3.267495 5.017134 1.925721 8.129040 4.390584 35 H 5.106456 6.100789 3.316512 10.930669 6.141609 36 H 6.956492 8.969972 3.347934 7.718690 8.263694 37 H 6.897218 9.102188 4.065818 5.634882 8.115462 38 H 8.057617 10.296818 5.827836 3.491396 9.115157 39 H 6.624397 8.679226 4.887646 3.492250 7.493441 40 H 5.166271 7.237092 2.525510 5.645479 6.257401 41 H 4.125406 4.412191 4.937486 10.680420 4.472194 42 H 7.023904 6.025009 8.283458 14.883543 6.960088 43 H 6.650972 5.945712 7.440732 14.656873 6.868700 44 H 3.262782 3.968665 4.036837 10.875036 4.124962 45 H 2.522759 4.196156 2.737606 9.113414 3.756310 46 H 5.645359 6.910574 3.002138 9.651444 6.643480 47 H 6.656426 7.875530 3.486554 10.576409 7.732461 48 H 6.074538 6.861006 4.184772 11.331400 6.938709 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346208 1.553551 0.000000 14 C 4.760525 2.549245 1.563829 0.000000 15 C 5.839246 3.921323 2.560290 1.535517 0.000000 16 C 5.443123 2.968065 2.521201 1.506484 2.487517 17 C 7.220869 4.774922 4.810178 3.917144 4.683958 18 C 6.668586 4.355308 4.256154 3.668869 4.359647 19 C 10.330645 8.891795 8.888705 8.909281 9.277095 20 C 7.372821 5.318782 5.261096 4.931364 5.495084 21 C 8.341325 6.338641 6.491770 6.137507 6.787086 22 C 9.212242 7.410204 7.553792 7.333970 7.902533 23 C 9.215849 7.603581 7.587479 7.528032 7.942532 24 C 8.348916 6.779917 6.569542 6.589145 6.879248 25 C 7.384699 5.594761 5.322026 5.229784 5.568152 26 C 3.218328 2.512423 1.526216 2.538103 3.003479 27 C 3.606194 3.567818 2.533173 3.629258 3.682293 28 C 4.237673 4.702583 3.806453 4.778944 4.684895 29 C 4.539519 5.064440 4.351045 5.133804 5.126035 30 C 4.231991 4.383441 3.849075 4.427618 4.658703 31 C 3.575038 3.107888 2.562991 3.125097 3.624951 32 H 3.131939 4.461796 5.200868 6.636540 7.615865 33 H 1.080476 2.854824 3.539219 4.812909 5.838321 34 H 4.375806 2.655590 1.924541 2.487723 3.075451 35 H 4.872440 2.749972 2.166467 1.092105 2.154477 36 H 8.144781 5.732907 5.869195 4.953813 5.683875 37 H 8.579341 6.487965 6.781034 6.303466 7.067049 38 H 10.039827 8.262476 8.510151 8.263337 8.882922 39 H 8.602633 7.243176 6.914253 7.064382 7.216310 40 H 6.852418 5.129381 4.619187 4.608372 4.789495 41 H 3.913643 3.807974 2.725464 3.871166 3.833147 42 H 5.362998 6.109024 5.433900 6.185447 6.093878 43 H 4.886580 5.066513 4.698362 5.102200 5.371720 44 H 2.733448 1.090361 2.190364 2.807760 4.226713 45 H 3.308986 1.090311 2.180514 2.762009 4.198775 46 H 6.023832 4.220627 2.781885 2.169545 1.092036 47 H 6.795302 4.715336 3.510895 2.171498 1.092344 48 H 5.800455 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734865 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716929 3.034765 2.503544 3.719573 1.400258 22 C 5.972912 4.411623 3.775458 2.453546 2.420883 23 C 6.316428 5.202701 4.266744 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486856 3.720075 1.399873 26 C 3.866641 6.243126 5.748523 10.258708 6.749531 27 C 4.882178 7.240847 6.554877 10.498117 7.363956 28 C 6.137847 8.534723 7.908914 11.833936 8.745468 29 C 6.585744 8.991436 8.551315 12.879549 9.539207 30 C 5.874217 8.214210 7.955364 12.693982 9.079918 31 C 4.527829 6.848394 6.598263 11.451292 7.747352 32 H 6.812709 8.022346 7.120159 8.897772 7.200352 33 H 5.697675 7.608880 7.193531 11.235562 8.050071 34 H 2.452590 4.194867 3.175117 7.071899 3.772051 35 H 2.120057 4.267353 4.329137 9.790006 5.699096 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822890 2.753564 2.729236 4.584729 2.161153 38 H 6.859494 5.077100 4.648594 2.675414 3.403667 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778710 4.023040 2.686530 4.593561 2.150956 41 H 4.904074 7.143384 6.283370 9.740141 6.905380 42 H 7.650925 10.059241 9.629150 13.898185 10.611099 43 H 6.517839 8.773343 8.654942 13.585793 9.854574 44 H 3.356172 5.095552 4.951179 9.787946 6.059471 45 H 2.579627 3.931025 3.509192 8.029999 4.423506 46 H 2.771812 4.805725 4.202333 8.590451 5.102798 47 H 2.697408 4.501033 4.416706 9.468513 5.611697 48 H 3.440359 5.716464 5.412468 10.249625 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005839 9.042386 8.997994 7.904698 6.702547 27 C 8.678804 9.581036 9.337505 8.131704 7.056573 28 C 10.062002 10.964329 10.697998 9.472042 8.421334 29 C 10.818294 11.820310 11.680841 10.510337 9.378125 30 C 10.293826 11.396397 11.419523 10.343120 9.121269 31 C 8.937355 10.064369 10.147693 9.121935 7.867671 32 H 7.958734 8.392494 8.116734 7.367778 6.879357 33 H 9.047109 10.005598 10.068147 9.183562 8.136022 34 H 5.091484 5.978193 5.818179 4.709130 3.526667 35 H 6.793397 8.061478 8.385696 7.534676 6.162438 36 H 2.942652 4.262006 5.272425 5.281555 4.281344 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142425 1.083569 41 H 8.238909 9.026210 8.650746 7.392204 6.418916 42 H 11.896290 12.887157 12.719676 11.529522 10.419242 43 H 11.021495 12.176238 12.282712 11.252636 9.998042 44 H 6.996785 8.149145 8.469502 7.717630 6.493462 45 H 5.341806 6.429227 6.724745 6.024411 4.851702 46 H 6.461539 7.448697 7.319067 6.159416 4.927931 47 H 6.817023 7.974618 8.117511 7.145047 5.828665 48 H 7.844085 8.946223 8.938036 7.824648 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559283 5.492144 6.269325 7.036613 7.090169 33 H 3.050254 3.544621 3.919405 3.900437 3.445948 34 H 3.196752 3.609165 4.993497 5.876989 5.634911 35 H 2.758509 4.040209 4.998741 5.055821 4.099583 36 H 7.296780 8.316044 9.604890 10.031244 9.209543 37 H 8.304567 9.118250 10.487082 11.129006 10.480207 38 H 10.013710 10.597177 11.981354 12.807212 12.337579 39 H 8.131724 8.174284 9.461553 10.592641 10.567053 40 H 5.898138 6.137369 7.480386 8.486061 8.320218 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993136 4.928728 4.988015 4.059290 45 H 3.461364 4.469112 5.690045 6.121693 5.431059 46 H 3.332395 3.678403 4.770572 5.475990 5.248153 47 H 4.010128 4.742966 5.666636 5.989800 5.425331 48 H 2.668725 3.205889 3.956599 4.270769 3.875385 31 32 33 34 35 31 C 0.000000 32 H 6.399168 0.000000 33 H 2.983696 4.162756 0.000000 34 H 4.434741 5.026418 4.940762 0.000000 35 H 2.823939 7.125609 4.717508 3.490633 0.000000 36 H 7.846066 8.836511 8.537617 5.235116 5.212421 37 H 9.101559 8.416459 9.218591 5.621959 6.806319 38 H 10.990906 9.139009 10.837248 6.998912 8.928235 39 H 9.422354 7.415638 9.463909 4.995820 8.072149 40 H 7.124645 6.526295 7.563973 2.752172 5.623865 41 H 3.367027 5.154350 4.127899 3.169630 4.522687 42 H 3.386795 7.794938 4.662430 6.930412 6.063094 43 H 2.135611 7.882672 3.961390 6.556477 4.572289 44 H 2.821862 5.161062 2.695797 3.633814 2.562420 45 H 4.113926 4.605653 3.796531 2.540027 3.070396 46 H 4.258868 7.390193 6.180650 2.647533 3.061409 47 H 4.432540 8.586687 6.758126 3.888603 2.512409 48 H 3.076586 7.833240 5.640880 3.742596 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726899 2.457344 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747530 4.298136 4.956574 2.472075 0.000000 41 H 8.219120 8.789857 10.064661 7.332300 5.455014 42 H 11.095167 12.212075 13.878568 11.571052 9.507471 43 H 9.719636 11.124187 13.085660 11.528955 9.238502 44 H 5.985623 7.000163 8.945318 8.242346 6.075978 45 H 4.836523 5.447518 7.241213 6.598956 4.561463 46 H 5.816583 6.899030 8.475625 6.380663 4.040600 47 H 5.393002 7.007423 8.908420 7.556052 5.157862 48 H 6.714284 8.125812 9.936713 8.085659 5.700149 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984973 4.539070 0.000000 45 H 4.538476 7.176863 6.087651 1.771928 0.000000 46 H 3.518036 6.435840 6.082566 4.762069 4.411485 47 H 4.911861 6.909224 6.005729 4.906651 4.853121 48 H 3.563937 5.171978 4.573541 4.424022 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318995 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719947579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295383444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000022 -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 8.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2407 74. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000002067 0.000001469 2 9 0.000000518 0.000001828 0.000001267 3 9 -0.000001614 -0.000000516 -0.000000743 4 8 -0.000000375 -0.000000561 0.000000088 5 7 0.000001559 -0.000000216 0.000000274 6 7 0.000001802 -0.000001339 -0.000000363 7 7 0.000001920 -0.000001363 -0.000000450 8 7 -0.000000327 0.000000256 0.000000003 9 7 -0.000000311 -0.000002952 -0.000002161 10 6 0.000001895 -0.000001895 -0.000000630 11 6 0.000001888 -0.000000709 -0.000000101 12 6 0.000001349 0.000000391 0.000000279 13 6 -0.000000013 0.000000351 0.000000264 14 6 -0.000000531 0.000001200 0.000000817 15 6 -0.000001750 0.000001448 0.000000433 16 6 -0.000000121 0.000000937 0.000000973 17 6 0.000000084 0.000001242 0.000000761 18 6 -0.000000041 0.000000666 0.000000115 19 6 0.000000189 -0.000002665 -0.000001336 20 6 -0.000000190 -0.000000227 -0.000000215 21 6 0.000000539 -0.000000475 0.000000084 22 6 0.000000287 -0.000000907 -0.000000703 23 6 -0.000000095 -0.000001689 -0.000001189 24 6 -0.000000741 -0.000001658 -0.000001357 25 6 -0.000000218 -0.000001155 -0.000000765 26 6 -0.000000470 0.000000644 0.000000018 27 6 -0.000000696 -0.000000109 -0.000000248 28 6 -0.000001033 -0.000000079 -0.000000088 29 6 -0.000000839 0.000000922 0.000000209 30 6 -0.000000321 0.000001276 0.000000843 31 6 -0.000000274 0.000001293 0.000000700 32 1 0.000002339 -0.000002433 -0.000001032 33 1 0.000001729 0.000000080 0.000000407 34 1 -0.000000328 -0.000000288 -0.000000488 35 1 -0.000000297 0.000001827 0.000001059 36 1 0.000000391 0.000001498 0.000001061 37 1 0.000000977 0.000000180 0.000000385 38 1 0.000000876 -0.000001061 -0.000000440 39 1 -0.000000998 -0.000002303 -0.000001667 40 1 -0.000000967 -0.000000989 -0.000000831 41 1 -0.000001149 -0.000000510 -0.000000651 42 1 -0.000000996 0.000000774 0.000000263 43 1 -0.000000135 0.000001836 0.000001157 44 1 0.000001199 0.000000939 0.000000862 45 1 0.000001266 0.000000218 0.000000379 46 1 -0.000002024 0.000000805 0.000000089 47 1 -0.000002030 0.000001945 0.000000790 48 1 -0.000001926 0.000001476 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002952 RMS 0.000001090 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 0.000000100 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= -5.58D-09 DEPred=-5.36D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00215 0.00296 0.00439 0.00692 Eigenvalues --- 0.00883 0.00992 0.01213 0.01258 0.01602 Eigenvalues --- 0.01730 0.01756 0.01910 0.01926 0.01998 Eigenvalues --- 0.02120 0.02124 0.02155 0.02168 0.02177 Eigenvalues --- 0.02213 0.02233 0.02247 0.02250 0.02257 Eigenvalues --- 0.02323 0.02335 0.02488 0.02602 0.02652 Eigenvalues --- 0.02779 0.03121 0.03358 0.04275 0.04519 Eigenvalues --- 0.04869 0.05224 0.05332 0.05460 0.05597 Eigenvalues --- 0.05713 0.06131 0.06340 0.06564 0.07379 Eigenvalues --- 0.08376 0.08731 0.08838 0.09517 0.12373 Eigenvalues --- 0.12595 0.13554 0.13915 0.14463 0.14967 Eigenvalues --- 0.15287 0.15608 0.15815 0.15962 0.15968 Eigenvalues --- 0.15996 0.16041 0.16125 0.16458 0.17169 Eigenvalues --- 0.17969 0.19255 0.20079 0.20555 0.20847 Eigenvalues --- 0.21783 0.21912 0.22215 0.22644 0.22869 Eigenvalues --- 0.23498 0.23835 0.24130 0.24469 0.24902 Eigenvalues --- 0.24976 0.25092 0.25210 0.26776 0.28444 Eigenvalues --- 0.28629 0.28855 0.30437 0.30727 0.31611 Eigenvalues --- 0.32549 0.32984 0.34146 0.34348 0.34550 Eigenvalues --- 0.34559 0.34687 0.34951 0.35206 0.35409 Eigenvalues --- 0.35454 0.35506 0.35518 0.35576 0.35653 Eigenvalues --- 0.35825 0.35973 0.36147 0.36440 0.36619 Eigenvalues --- 0.37686 0.38318 0.39933 0.40672 0.41815 Eigenvalues --- 0.42309 0.43065 0.43773 0.45354 0.46013 Eigenvalues --- 0.46187 0.46335 0.47060 0.47430 0.48042 Eigenvalues --- 0.48095 0.48915 0.49758 0.50007 0.51732 Eigenvalues --- 0.52254 0.53256 0.54292 0.55671 0.59145 Eigenvalues --- 0.63825 0.68286 1.28272 Eigenvalue 1 is 1.19D-05 Eigenvector: D65 D67 D63 D66 D68 1 0.28319 0.27838 0.24869 0.23541 0.23061 D64 D19 D73 D16 D17 1 0.20092 0.16685 -0.15876 0.15303 0.15125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-4.81667965D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.48791 0.00662 0.49524 0.00325 0.00699 Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00001 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86968 A24 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A25 1.90811 0.00000 0.00000 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 -0.00001 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09850 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14186 0.00000 0.00000 -0.00002 -0.00002 3.14184 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00002 0.00002 1.26513 D6 -0.84828 0.00000 0.00000 0.00002 0.00002 -0.84826 D7 -2.94934 0.00000 0.00000 0.00002 0.00002 -2.94932 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00505 D9 3.08671 0.00000 0.00000 -0.00001 -0.00001 3.08670 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00001 -3.08136 D13 0.06781 0.00000 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-0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00001 0.00001 -0.02642 D73 2.83195 0.00000 0.00000 0.00004 0.00004 2.83199 D74 -0.30741 0.00000 0.00000 0.00003 0.00003 -0.30738 D75 -0.32082 0.00000 0.00000 0.00003 0.00003 -0.32079 D76 2.82300 0.00000 0.00000 0.00002 0.00002 2.82302 D77 3.13263 0.00000 0.00000 -0.00002 -0.00002 3.13261 D78 -0.02748 0.00000 0.00000 -0.00001 -0.00001 -0.02748 D79 -0.01118 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00001 0.00001 -3.13626 D82 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00120 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00001 0.00001 -3.14061 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00002 0.00002 3.13796 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00002 0.00002 0.00600 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 -0.00003 -0.00002 -3.14158 D94 0.00322 0.00000 0.00000 -0.00002 -0.00002 0.00320 D95 -0.00399 0.00000 0.00000 -0.00001 -0.00001 -0.00400 D96 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00003 0.00003 -3.10966 D102 0.02725 0.00000 0.00000 0.00001 0.00001 0.02726 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13871 0.00000 0.00000 -0.00001 -0.00001 3.13869 D105 -0.02210 0.00000 0.00000 -0.00003 -0.00003 -0.02212 D106 3.10877 0.00000 0.00000 -0.00003 -0.00002 3.10874 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13913 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.965209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927957 6.677501 2 9 0 -2.006652 10.812417 2.835586 3 9 0 2.412523 9.468915 0.000296 4 8 0 1.073000 8.393425 4.471703 5 7 0 1.117116 11.170093 5.084193 6 7 0 2.152155 10.907044 5.913877 7 7 0 2.698799 12.551874 4.461662 8 7 0 -0.511443 7.358171 6.486313 9 7 0 3.789789 4.281383 11.978313 10 6 0 3.071455 11.760188 5.502063 11 6 0 1.463163 12.146032 4.227145 12 6 0 -0.104865 10.396245 5.145456 13 6 0 -0.064427 9.169064 4.193658 14 6 0 -1.365206 8.319584 4.372335 15 6 0 -1.373866 7.104374 3.433713 16 6 0 -1.499454 7.859446 5.800533 17 6 0 -2.209249 7.235781 8.040709 18 6 0 -0.890973 7.007083 7.765422 19 6 0 2.997787 4.743783 11.268234 20 6 0 0.109634 6.428814 8.681417 21 6 0 -0.108403 6.398253 10.064257 22 6 0 0.832808 5.843299 10.916338 23 6 0 2.017440 5.315803 10.389509 24 6 0 2.251174 5.348567 9.010407 25 6 0 1.300488 5.902342 8.167284 26 6 0 0.062701 9.652294 2.751556 27 6 0 1.188248 9.325198 1.997438 28 6 0 1.313656 9.799310 0.701846 29 6 0 0.353461 10.599916 0.105920 30 6 0 -0.775102 10.932385 0.846872 31 6 0 -0.898908 10.457684 2.141342 32 1 0 4.042765 11.817680 5.972672 33 1 0 0.793149 12.525488 3.469170 34 1 0 0.904149 7.946068 5.320597 35 1 0 -2.219749 8.957230 4.135992 36 1 0 -2.757768 7.022229 8.945942 37 1 0 -1.011539 6.825390 10.485931 38 1 0 0.658226 5.825112 11.985892 39 1 0 3.169824 4.939999 8.605229 40 1 0 1.475261 5.923997 7.098123 41 1 0 1.961452 8.705086 2.430509 42 1 0 0.486035 10.953360 -0.909333 43 1 0 -1.558332 11.555694 0.432433 44 1 0 -0.946339 11.045122 4.900992 45 1 0 -0.210011 10.061599 6.177801 46 1 0 -0.494814 6.482290 3.614893 47 1 0 -2.270580 6.503174 3.600085 48 1 0 -1.365064 7.426765 2.390135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904392 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649037 4.244132 4.790040 0.000000 5 N 5.471938 3.865500 5.515261 2.843761 0.000000 6 N 5.994115 5.174988 6.091507 3.092365 1.352360 7 N 7.660659 5.273623 5.430505 4.464977 2.190567 8 N 2.553177 5.243594 7.421134 2.764211 4.375945 9 N 9.348831 12.642887 13.125557 8.979924 10.105760 10 C 7.269371 5.813393 5.996129 4.048526 2.083811 11 C 6.607017 3.969203 5.092592 3.780753 1.344149 12 C 4.096365 3.020843 5.802574 2.419214 1.447699 13 C 4.035545 2.883956 4.879496 1.404516 2.488618 14 C 2.848942 2.997877 5.891258 2.441347 3.846305 15 C 3.717746 3.808905 5.631709 2.954019 5.045706 16 C 1.733226 4.215235 7.178907 2.944222 4.280183 17 C 1.717997 6.318756 9.539177 4.985088 5.940076 18 C 2.539600 6.326815 8.790386 4.077710 5.343413 19 C 8.191570 11.531794 12.232573 7.950945 9.114645 20 C 3.986059 7.607127 9.481950 4.744414 6.036122 21 C 4.704284 8.679970 10.819767 6.054180 7.005240 22 C 6.078601 9.902183 11.610365 6.934995 7.903764 23 C 6.760592 10.171914 11.195543 6.736776 7.951709 24 C 6.292515 9.279609 9.908855 5.590983 7.112764 25 C 4.975493 7.966995 8.980911 4.462574 6.106413 26 C 5.265257 2.373850 3.622806 2.358890 2.976022 27 C 6.429390 3.622388 2.346930 2.646407 3.596770 28 C 7.599777 4.074761 1.344932 4.030663 4.595938 29 C 7.843660 3.614743 2.351607 4.944329 5.068676 30 C 6.923969 2.342241 3.608239 4.795957 4.646708 31 C 5.600086 1.354588 4.065380 3.685128 3.637617 32 H 8.070128 6.888200 6.621454 4.774718 3.125410 33 H 6.764958 3.342892 4.898785 4.261142 2.133155 34 H 4.126537 4.781631 5.735840 0.974300 3.239689 35 H 2.848929 2.275562 6.230871 3.357495 4.114671 36 H 2.453863 7.229534 10.618040 6.047626 6.865319 37 H 4.432323 8.684147 11.342882 6.555530 7.251647 38 H 6.777279 10.756527 12.649481 7.951811 8.741444 39 H 7.114976 9.724709 9.753433 5.780040 7.444822 40 H 4.914979 7.361358 7.988996 3.627392 5.630782 41 H 6.571622 4.511184 2.587052 2.247877 3.719033 42 H 8.877833 4.500863 2.596605 5.987766 6.030555 43 H 7.363373 2.555112 4.506559 5.765375 5.380110 44 H 4.130498 2.333305 6.146804 3.360582 2.075337 45 H 3.542098 3.868080 6.737249 2.709187 2.045972 46 H 4.208304 4.652201 5.517051 2.616219 5.170363 47 H 3.467305 4.384483 6.609505 3.938564 5.954762 48 H 4.613292 3.474580 4.914455 3.348359 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474029 6.432683 0.000000 9 N 9.130093 11.229039 7.624256 0.000000 10 C 1.320060 1.359438 5.760527 9.919191 0.000000 11 C 2.203376 1.321553 5.650356 11.284790 2.088275 12 C 2.438345 3.602060 3.345609 9.962319 3.475129 13 C 3.300449 4.376145 2.955575 9.967209 4.273126 14 C 4.630672 5.868252 2.474294 10.036531 5.726954 15 C 5.748420 6.878846 3.182225 10.375105 6.761328 16 C 4.757620 6.437141 1.302972 8.885020 6.016485 17 C 6.084688 8.072134 2.305140 7.760261 7.402758 18 C 5.281907 7.385526 1.379647 6.862028 6.589055 19 C 8.207924 10.362678 6.482012 1.159868 9.082076 20 C 5.646743 7.874132 2.463315 5.387442 6.877807 21 C 6.531843 8.782739 3.726335 4.831216 7.724990 22 C 7.239254 9.494722 4.871034 3.508719 8.326794 23 C 7.163198 9.378930 5.079513 2.595292 8.156481 24 C 6.363566 8.531065 4.247542 3.509229 7.354606 25 C 5.554297 7.739714 2.868483 4.831984 6.674885 26 C 3.992555 4.275633 4.420526 11.308003 4.589239 27 C 4.332418 4.331928 5.187306 11.481548 4.664552 28 C 5.394017 4.861219 6.538364 12.795994 5.475124 29 C 6.087856 5.318198 7.208771 13.881135 6.152404 30 C 5.851839 5.268533 6.681903 13.747111 6.095249 31 C 4.872672 4.765817 5.351251 12.525836 5.362345 32 H 2.099314 2.151380 6.394674 9.639891 1.080843 33 H 3.231540 2.148776 6.124237 12.220910 3.147859 34 H 3.267550 5.017169 1.925725 8.129085 4.390634 35 H 5.106486 6.100790 3.316521 10.930695 6.141626 36 H 6.956476 8.969942 3.347926 7.718680 8.263680 37 H 6.897284 9.102254 4.065821 5.634885 8.115542 38 H 8.057743 10.296955 5.827844 3.491395 9.115308 39 H 6.624549 8.679380 4.887646 3.492253 7.493617 40 H 5.166370 7.237176 2.525502 5.645483 6.257505 41 H 4.125390 4.412147 4.937503 10.680474 4.472158 42 H 7.023838 6.024879 8.283473 14.883598 6.959983 43 H 6.650916 5.945605 7.440741 14.656921 6.868616 44 H 3.262770 3.968670 4.036829 10.875088 4.124957 45 H 2.522749 4.196162 2.737621 9.113465 3.756308 46 H 5.645371 6.910573 3.002081 9.651353 6.643485 47 H 6.656447 7.875519 3.486530 10.576348 7.732468 48 H 6.074531 6.860972 4.184739 11.331332 6.938685 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346191 1.553554 0.000000 14 C 4.760509 2.549254 1.563830 0.000000 15 C 5.839227 3.921332 2.560291 1.535520 0.000000 16 C 5.443112 2.968056 2.521200 1.506487 2.487518 17 C 7.220834 4.774877 4.810160 3.917143 4.683967 18 C 6.668595 4.355296 4.256153 3.668869 4.359628 19 C 10.330794 8.891860 8.888751 8.909292 9.277039 20 C 7.372866 5.318791 5.261107 4.931364 5.495048 21 C 8.341382 6.338656 6.491784 6.137512 6.787056 22 C 9.212334 7.410238 7.553819 7.333978 7.902494 23 C 9.215963 7.603628 7.587514 7.528040 7.942484 24 C 8.349017 6.779957 6.569572 6.589147 6.879193 25 C 7.384769 5.594785 5.322045 5.229782 5.568101 26 C 3.218289 2.512429 1.526215 2.538101 3.003491 27 C 3.606144 3.567815 2.533171 3.629259 3.682305 28 C 4.237592 4.702574 3.806451 4.778951 4.684928 29 C 4.539428 5.064431 4.351042 5.133811 5.126078 30 C 4.231905 4.383434 3.849070 4.427622 4.658748 31 C 3.574978 3.107890 2.562987 3.125097 3.624982 32 H 3.131936 4.461793 5.200874 6.636558 7.615869 33 H 1.080477 2.854828 3.539195 4.812882 5.838295 34 H 4.375824 2.655589 1.924539 2.487707 3.075408 35 H 4.872433 2.750003 2.166474 1.092106 2.154481 36 H 8.144732 5.732851 5.869173 4.953812 5.683890 37 H 8.579381 6.487968 6.781042 6.303472 7.067029 38 H 10.039926 8.262513 8.510179 8.263348 8.882887 39 H 8.602745 7.243220 6.914284 7.064381 7.216247 40 H 6.852472 5.129396 4.619201 4.608364 4.789439 41 H 3.913605 3.807968 2.725464 3.871169 3.833150 42 H 5.362896 6.109011 5.433897 6.185457 6.093929 43 H 4.886488 5.066505 4.698358 5.102208 5.371773 44 H 2.733454 1.090359 2.190361 2.807754 4.226722 45 H 3.308992 1.090311 2.180513 2.762028 4.198781 46 H 6.023827 4.220631 2.781897 2.169550 1.092038 47 H 6.795284 4.715347 3.510898 2.171501 1.092345 48 H 5.800427 4.242370 2.824881 2.173992 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431286 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734874 6.613637 5.702164 0.000000 20 C 3.596576 2.537503 1.474672 4.227574 0.000000 21 C 4.716932 3.034758 2.503545 3.719576 1.400258 22 C 5.972918 4.411617 3.775459 2.453548 2.420884 23 C 6.316436 5.202699 4.266747 1.435424 2.792149 24 C 5.538502 4.939358 3.764804 2.453768 2.421025 25 C 4.155891 3.756638 2.486855 3.720077 1.399871 26 C 3.866639 6.243111 5.748521 10.258753 6.749539 27 C 4.882182 7.240841 6.554880 10.498164 7.363968 28 C 6.137856 8.534720 7.908920 11.833985 8.745482 29 C 6.585749 8.991427 8.551317 12.879596 9.539218 30 C 5.874216 8.214192 7.955360 12.694025 9.079924 31 C 4.527823 6.848371 6.598256 11.451334 7.747356 32 H 6.812741 8.022360 7.120223 8.898032 7.200465 33 H 5.697652 7.608835 7.193528 11.235691 8.050102 34 H 2.452580 4.194850 3.175110 7.071940 3.772058 35 H 2.120060 4.267354 4.329143 9.790031 5.699106 36 H 3.489683 1.079780 2.208797 6.611412 2.940087 37 H 4.822892 2.753551 2.729234 4.584733 2.161150 38 H 6.859501 5.077093 4.648596 2.675415 3.403669 39 H 6.179938 5.875689 4.633377 2.675760 3.403989 40 H 3.778707 4.023041 2.686527 4.593562 2.150953 41 H 4.904084 7.143385 6.283378 9.740189 6.905396 42 H 7.650933 10.059234 9.629155 13.898233 10.611111 43 H 6.517838 8.773323 8.654938 13.585835 9.854579 44 H 3.356136 5.095473 4.951140 9.787991 6.059455 45 H 2.579627 3.930983 3.509176 8.030047 4.423505 46 H 2.771801 4.805713 4.202289 8.590360 5.102733 47 H 2.697421 4.501068 4.416704 9.468456 5.611674 48 H 3.440362 5.716477 5.412448 10.249560 6.538415 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407633 1.399698 0.000000 24 C 2.789273 2.426746 1.399152 0.000000 25 C 2.414417 2.789178 2.407558 1.386120 0.000000 26 C 8.005852 9.042410 8.998027 7.904727 6.702564 27 C 8.678818 9.581062 9.337541 8.131737 7.056595 28 C 10.062017 10.964355 10.698035 9.472077 8.421359 29 C 10.818307 11.820335 11.680876 10.510369 9.378147 30 C 10.293835 11.396418 11.419554 10.343147 9.121285 31 C 8.937364 10.064390 10.147723 9.121960 7.867684 32 H 7.958860 8.392669 8.116945 7.367975 6.879508 33 H 9.047153 10.005676 10.068244 9.183645 8.136076 34 H 5.091494 5.978214 5.818211 4.709160 3.526688 35 H 6.793415 8.061499 8.385717 7.534688 6.162445 36 H 2.942637 4.261992 5.272418 5.281553 4.281343 37 H 1.084393 2.133394 3.385685 3.873431 3.402001 38 H 2.146833 1.083861 2.157614 3.408531 3.873013 39 H 3.873247 3.408639 2.157052 1.083981 2.147631 40 H 3.395713 3.872729 3.390734 2.142426 1.083568 41 H 8.238925 9.026237 8.650783 7.392240 6.418943 42 H 11.896304 12.887183 12.719712 11.529556 10.419265 43 H 11.021503 12.176258 12.282742 11.252661 9.998057 44 H 6.996773 8.149155 8.469528 7.717650 6.493464 45 H 5.341814 6.429251 6.724776 6.024430 4.851708 46 H 6.461476 7.448623 7.318984 6.159330 4.927850 47 H 6.817004 7.974586 8.117466 7.144995 5.828621 48 H 7.844054 8.946180 8.937979 7.824582 6.542513 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405787 1.385304 0.000000 29 C 2.825228 2.428912 1.384945 0.000000 30 C 2.443024 2.785964 2.380715 1.390396 0.000000 31 C 1.394885 2.378960 2.720486 2.394076 1.384313 32 H 5.559262 5.492105 6.269247 7.036525 7.090093 33 H 3.050208 3.544566 3.919318 3.900333 3.445843 34 H 3.196751 3.609169 4.993502 5.876991 5.634909 35 H 2.758506 4.040205 4.998741 5.055819 4.099580 36 H 7.296761 8.316034 9.604884 10.031230 9.209519 37 H 8.304573 9.118257 10.487089 11.129011 10.480209 38 H 10.013738 10.597204 11.981382 12.807238 12.337603 39 H 8.131754 8.174320 9.461592 10.592677 10.567083 40 H 5.898150 6.137388 7.480409 8.486080 8.320230 41 H 2.146050 1.081635 2.145983 3.402900 3.867493 42 H 3.908208 3.404898 2.147717 1.083161 2.162212 43 H 3.410133 3.868857 3.377245 2.162192 1.083384 44 H 2.752854 3.993147 4.928737 4.988025 4.059300 45 H 3.461367 4.469099 5.690030 6.121684 5.431059 46 H 3.332431 3.678449 4.770642 5.476067 5.248224 47 H 4.010131 4.742972 5.666661 5.989831 5.425361 48 H 2.668729 3.205879 3.956618 4.270814 3.875447 31 32 33 34 35 31 C 0.000000 32 H 6.399125 0.000000 33 H 2.983621 4.162753 0.000000 34 H 4.434737 5.026479 4.940768 0.000000 35 H 2.823936 7.125633 4.717486 3.490627 0.000000 36 H 7.846037 8.836512 8.537559 5.235097 5.212420 37 H 9.101561 8.416558 9.218620 5.621962 6.806339 38 H 10.990931 9.139190 10.837334 6.998935 8.928261 39 H 9.422381 7.415853 9.464002 4.995852 8.072157 40 H 7.124653 6.526424 7.564011 2.752188 5.623863 41 H 3.367028 5.154321 4.127859 3.169638 4.522686 42 H 3.386795 7.794830 4.662316 6.930415 6.063094 43 H 2.135611 7.882586 3.961279 6.556474 4.572289 44 H 2.821879 5.161056 2.695815 3.633801 2.562438 45 H 4.113935 4.605649 3.796546 2.540005 3.070450 46 H 4.258920 7.390205 6.180641 2.647483 3.061417 47 H 4.432557 8.586703 6.758094 3.888574 2.512404 48 H 3.076633 7.833218 5.640849 3.742540 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726881 2.457347 0.000000 39 H 6.291909 4.957372 4.303537 0.000000 40 H 4.747535 4.298131 4.956572 2.472076 0.000000 41 H 8.219119 8.789866 10.064690 7.332339 5.455039 42 H 11.095157 12.212080 13.878595 11.571090 9.507492 43 H 9.719608 11.124189 13.085683 11.528983 9.238512 44 H 5.985530 7.000138 8.945331 8.242372 6.075973 45 H 4.836470 5.447521 7.241242 6.598976 4.561457 46 H 5.816578 6.898977 8.475553 6.380571 4.040517 47 H 5.393048 7.007417 8.908391 7.555989 5.157814 48 H 6.714304 8.125795 9.936676 8.085580 5.700080 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950470 2.518448 0.000000 44 H 4.475969 5.984980 4.539078 0.000000 45 H 4.538455 7.176851 6.087654 1.771930 0.000000 46 H 3.518072 6.435927 6.082643 4.762075 4.411469 47 H 4.911864 6.909264 6.005769 4.906655 4.853138 48 H 3.563908 5.172033 4.573620 4.424052 4.756355 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 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): 0.2319023 0.0729710 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722602340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298036708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000092 0.000026 -0.000020 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3663 3475. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001800 -0.000000211 0.000002710 2 9 0.000000801 0.000002520 0.000001505 3 9 -0.000001575 -0.000000940 -0.000001089 4 8 0.000000287 -0.000000991 -0.000000230 5 7 -0.000000317 0.000000842 -0.000001481 6 7 0.000005837 -0.000002771 0.000001608 7 7 -0.000000004 -0.000003067 -0.000000382 8 7 0.000000765 0.000001708 -0.000003947 9 7 -0.000000814 -0.000003610 -0.000002601 10 6 0.000002762 -0.000000823 0.000000922 11 6 0.000001936 0.000001857 -0.000002419 12 6 0.000000461 -0.000001573 -0.000001822 13 6 -0.000000465 -0.000000635 0.000001408 14 6 -0.000000801 -0.000000221 0.000002201 15 6 -0.000001333 0.000001398 0.000001268 16 6 0.000000678 0.000001929 0.000000004 17 6 -0.000002881 0.000002922 0.000001369 18 6 -0.000001589 0.000000097 0.000001405 19 6 0.000001040 -0.000000648 -0.000000559 20 6 0.000000024 -0.000000842 0.000000437 21 6 0.000001067 -0.000001272 0.000000712 22 6 -0.000000020 -0.000000342 -0.000000462 23 6 -0.000001589 -0.000002365 -0.000001790 24 6 -0.000001138 -0.000001706 -0.000003097 25 6 0.000001963 -0.000001171 0.000000027 26 6 -0.000000882 0.000001797 0.000001496 27 6 0.000000565 0.000000589 -0.000000928 28 6 -0.000002382 0.000000123 -0.000000291 29 6 -0.000000172 0.000001488 0.000001679 30 6 0.000000525 0.000001011 -0.000001010 31 6 -0.000000758 0.000000184 0.000001092 32 1 0.000002099 -0.000003023 -0.000001049 33 1 0.000002002 -0.000000613 0.000001418 34 1 0.000000247 -0.000000493 -0.000000616 35 1 0.000000749 0.000001485 0.000001155 36 1 0.000000133 0.000001355 0.000001356 37 1 0.000000828 0.000000337 0.000000967 38 1 0.000000558 -0.000001073 -0.000000771 39 1 -0.000001073 -0.000002425 -0.000001824 40 1 -0.000000799 -0.000001307 -0.000001203 41 1 -0.000001368 -0.000000655 -0.000000685 42 1 -0.000001008 0.000000594 0.000000241 43 1 -0.000000409 0.000001645 0.000001138 44 1 -0.000000217 0.000002171 0.000001028 45 1 0.000001177 0.000000748 0.000000020 46 1 -0.000002855 0.000001687 0.000000123 47 1 -0.000001824 0.000002293 0.000001011 48 1 -0.000002034 0.000001997 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005837 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004396 RMS 0.000000688 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 3.55D-10 DEPred=-1.97D-11 R=-1.80D+01 Trust test=-1.80D+01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00024 0.00227 0.00368 0.00420 0.00531 Eigenvalues --- 0.00693 0.00861 0.01048 0.01206 0.01506 Eigenvalues --- 0.01661 0.01733 0.01896 0.01961 0.01994 Eigenvalues --- 0.02078 0.02140 0.02156 0.02169 0.02191 Eigenvalues --- 0.02207 0.02214 0.02237 0.02245 0.02283 Eigenvalues --- 0.02335 0.02389 0.02468 0.02513 0.02566 Eigenvalues --- 0.02684 0.02883 0.03204 0.03800 0.04377 Eigenvalues --- 0.04854 0.05054 0.05250 0.05380 0.05497 Eigenvalues --- 0.05637 0.05738 0.05980 0.06562 0.06801 Eigenvalues --- 0.08110 0.08353 0.08860 0.09140 0.12093 Eigenvalues --- 0.13162 0.13947 0.14186 0.14510 0.15100 Eigenvalues --- 0.15277 0.15559 0.15811 0.15948 0.15978 Eigenvalues --- 0.16002 0.16019 0.16092 0.16393 0.17475 Eigenvalues --- 0.17981 0.18861 0.20079 0.20745 0.21558 Eigenvalues --- 0.21751 0.22151 0.22570 0.22709 0.22999 Eigenvalues --- 0.23232 0.23628 0.24107 0.24394 0.24867 Eigenvalues --- 0.25034 0.25259 0.25394 0.26894 0.27801 Eigenvalues --- 0.28478 0.29357 0.30249 0.31400 0.32010 Eigenvalues --- 0.32311 0.33545 0.33980 0.34387 0.34508 Eigenvalues --- 0.34590 0.34740 0.35055 0.35221 0.35348 Eigenvalues --- 0.35489 0.35505 0.35532 0.35606 0.35649 Eigenvalues --- 0.35718 0.35877 0.36078 0.36307 0.37006 Eigenvalues --- 0.37535 0.38074 0.40007 0.40966 0.41613 Eigenvalues --- 0.42310 0.43337 0.43629 0.44871 0.45473 Eigenvalues --- 0.45940 0.46101 0.47011 0.47398 0.48092 Eigenvalues --- 0.48146 0.48833 0.49613 0.50341 0.51023 Eigenvalues --- 0.51589 0.52068 0.53526 0.55760 0.59765 Eigenvalues --- 0.62685 0.66470 1.26584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-2.32244099D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02406 0.35684 -0.00021 0.58305 0.03625 Iteration 1 RMS(Cart)= 0.00007478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 -0.00001 0.00000 -0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00001 -0.00001 0.00000 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60715 0.00000 0.00001 -0.00001 0.00000 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00001 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 0.00001 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00002 0.00002 2.71258 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64537 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00001 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11307 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78841 0.00000 0.00000 0.00000 -0.00001 1.78840 A7 1.78572 0.00000 0.00000 -0.00001 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00001 0.00001 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 -0.00001 0.00000 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00001 -0.00001 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 -0.00001 -0.00001 1.86035 A18 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89707 0.00000 -0.00001 0.00001 0.00001 1.89708 A21 1.91349 0.00000 0.00001 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0.00000 -0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 -0.00001 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.068805D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927786 6.677452 2 9 0 -2.006655 10.812450 2.835565 3 9 0 2.412521 9.468901 0.000294 4 8 0 1.072992 8.393450 4.471701 5 7 0 1.117116 11.170086 5.084222 6 7 0 2.152146 10.906960 5.913895 7 7 0 2.698845 12.551839 4.461751 8 7 0 -0.511438 7.358155 6.486313 9 7 0 3.789835 4.281446 11.978319 10 6 0 3.071471 11.760093 5.502117 11 6 0 1.463197 12.146046 4.227212 12 6 0 -0.104882 10.396264 5.145439 13 6 0 -0.064440 9.169080 4.193651 14 6 0 -1.365213 8.319599 4.372342 15 6 0 -1.373907 7.104415 3.433693 16 6 0 -1.499453 7.859414 5.800529 17 6 0 -2.209281 7.235630 8.040665 18 6 0 -0.890987 7.007013 7.765401 19 6 0 2.997856 4.743924 11.268266 20 6 0 0.109629 6.428787 8.681406 21 6 0 -0.108371 6.398323 10.064251 22 6 0 0.832862 5.843428 10.916346 23 6 0 2.017478 5.315886 10.389521 24 6 0 2.251167 5.348544 9.010406 25 6 0 1.300461 5.902271 8.167275 26 6 0 0.062687 9.652301 2.751546 27 6 0 1.188240 9.325198 1.997434 28 6 0 1.313655 9.799306 0.701843 29 6 0 0.353472 10.599922 0.105913 30 6 0 -0.775096 10.932393 0.846854 31 6 0 -0.898914 10.457695 2.141325 32 1 0 4.042784 11.817531 5.972728 33 1 0 0.793194 12.525561 3.469255 34 1 0 0.904147 7.946127 5.320613 35 1 0 -2.219751 8.957261 4.136022 36 1 0 -2.757812 7.022025 8.945879 37 1 0 -1.011491 6.825499 10.485920 38 1 0 0.658315 5.825321 11.985907 39 1 0 3.169799 4.939931 8.605231 40 1 0 1.475202 5.923848 7.098106 41 1 0 1.961436 8.705081 2.430510 42 1 0 0.486054 10.953363 -0.909340 43 1 0 -1.558321 11.555702 0.432408 44 1 0 -0.946337 11.045167 4.900959 45 1 0 -0.210054 10.061609 6.177778 46 1 0 -0.494886 6.482290 3.614875 47 1 0 -2.270651 6.503251 3.600039 48 1 0 -1.365076 7.426834 2.390124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904496 0.000000 3 F 8.728009 5.419686 0.000000 4 O 4.649057 4.244141 4.790032 0.000000 5 N 5.472038 3.865529 5.515290 2.843737 0.000000 6 N 5.994171 5.175005 6.091509 3.092285 1.352361 7 N 7.660761 5.273679 5.430569 4.464941 2.190566 8 N 2.553176 5.243643 7.421134 2.764221 4.375942 9 N 9.348828 12.642913 13.125538 8.979929 10.105709 10 C 7.269436 5.813424 5.996151 4.048452 2.083806 11 C 6.607138 3.969262 5.092657 3.780743 1.344149 12 C 4.096480 3.020840 5.802571 2.419209 1.447697 13 C 4.035593 2.883966 4.879494 1.404516 2.488617 14 C 2.848937 2.997906 5.891262 2.441346 3.846298 15 C 3.717671 3.808891 5.631701 2.954046 5.045704 16 C 1.733228 4.215292 7.178907 2.944223 4.280196 17 C 1.717993 6.318841 9.539188 4.985114 5.940153 18 C 2.539592 6.326875 8.790389 4.077730 5.343443 19 C 8.191570 11.531808 12.232548 7.950940 9.114557 20 C 3.986046 7.607169 9.481946 4.744427 6.036115 21 C 4.704277 8.679971 10.819730 6.054152 7.005157 22 C 6.078593 9.902175 11.610321 6.934964 7.903655 23 C 6.760581 10.171928 11.195518 6.736769 7.951636 24 C 6.292495 9.279654 9.908859 5.591010 7.112760 25 C 4.975470 7.967057 8.980929 4.462620 6.106448 26 C 5.265297 2.373853 3.622808 2.358889 2.976050 27 C 6.429411 3.622393 2.346930 2.646400 3.596794 28 C 7.599802 4.074762 1.344932 4.030655 4.595967 29 C 7.843705 3.614743 2.351605 4.944324 5.068708 30 C 6.924033 2.342242 3.608237 4.795955 4.646747 31 C 5.600152 1.354588 4.065382 3.685130 3.637654 32 H 8.070175 6.888229 6.621464 4.774628 3.125405 33 H 6.765105 3.342974 4.898886 4.261165 2.133156 34 H 4.126547 4.781635 5.735837 0.974299 3.239622 35 H 2.848940 2.275593 6.230888 3.357488 4.114652 36 H 2.453861 7.229626 10.618052 6.047656 6.865412 37 H 4.432323 8.684128 11.342830 6.555484 7.251535 38 H 6.777277 10.756500 12.649420 7.951763 8.741297 39 H 7.114954 9.724773 9.753460 5.780092 7.444854 40 H 4.914949 7.361454 7.989049 3.627493 5.630894 41 H 6.571624 4.511188 2.587053 2.247867 3.719048 42 H 8.877878 4.500863 2.596601 5.987759 6.030589 43 H 7.363450 2.555111 4.506555 5.765374 5.380152 44 H 4.130672 2.333299 6.146792 3.360589 2.075338 45 H 3.542196 3.868065 6.737248 2.709181 2.045963 46 H 4.208200 4.652209 5.517069 2.616281 5.170393 47 H 3.467192 4.384439 6.609489 3.938604 5.954756 48 H 4.613239 3.474541 4.914423 3.348356 5.237497 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 4.473965 6.432661 0.000000 9 N 9.129989 11.228911 7.624252 0.000000 10 C 1.320059 1.359438 5.760464 9.919042 0.000000 11 C 2.203380 1.321553 5.650365 11.284717 2.088274 12 C 2.438341 3.602057 3.345645 9.962332 3.475121 13 C 3.300412 4.376149 2.955598 9.967219 4.273098 14 C 4.630619 5.868255 2.474304 10.036537 5.726915 15 C 5.748374 6.878854 3.182252 10.375163 6.761295 16 C 4.757580 6.437149 1.302971 8.885016 6.016452 17 C 6.084723 8.072199 2.305145 7.760265 7.402793 18 C 5.281886 7.385533 1.379647 6.862032 6.589029 19 C 8.207773 10.362509 6.482008 1.159866 9.081880 20 C 5.646683 7.874090 2.463307 5.387451 6.877733 21 C 6.531707 8.782609 3.726309 4.831235 7.724833 22 C 7.239087 9.494549 4.871010 3.508741 8.326594 23 C 7.163064 9.378792 5.079500 2.595301 8.156313 24 C 6.363504 8.531011 4.247537 3.509231 7.354520 25 C 5.554277 7.739711 2.868485 4.831988 6.674850 26 C 3.992551 4.275681 4.420544 11.308009 4.589250 27 C 4.332407 4.331973 5.187311 11.481541 4.664555 28 C 5.394020 4.861285 6.538370 12.795982 5.475147 29 C 6.087869 5.318277 7.208788 13.881129 6.152441 30 C 5.851863 5.268620 6.681930 13.747116 6.095297 31 C 4.872689 4.765888 5.351281 12.525848 5.362381 32 H 2.099312 2.151379 6.394587 9.639693 1.080843 33 H 3.231545 2.148777 6.124279 12.220861 3.147859 34 H 3.267418 5.017088 1.925733 8.129092 4.390510 35 H 5.106432 6.100793 3.316526 10.930690 6.141589 36 H 6.956532 8.970025 3.347931 7.718688 8.263736 37 H 6.897126 9.102098 4.065788 5.634907 8.115362 38 H 8.057538 10.296734 5.827816 3.491421 9.115064 39 H 6.624526 8.679365 4.887651 3.492243 7.493571 40 H 5.166431 7.237260 2.525523 5.645484 6.257556 41 H 4.125362 4.412171 4.937495 10.680461 4.472141 42 H 7.023856 6.024964 8.283489 14.883588 6.960027 43 H 6.650950 5.945701 7.440775 14.656931 6.868675 44 H 3.262781 3.968666 4.036898 10.875122 4.124960 45 H 2.522745 4.196152 2.737643 9.113488 3.756298 46 H 5.645350 6.910611 3.002094 9.651412 6.643478 47 H 6.656404 7.875523 3.486584 10.576459 7.732436 48 H 6.074462 6.860959 4.184756 11.331375 6.938630 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346211 1.553550 0.000000 14 C 4.760532 2.549245 1.563828 0.000000 15 C 5.839253 3.921322 2.560290 1.535516 0.000000 16 C 5.443146 2.968094 2.521219 1.506489 2.487508 17 C 7.220921 4.774980 4.810206 3.917146 4.683936 18 C 6.668630 4.355363 4.256186 3.668872 4.359633 19 C 10.330684 8.891847 8.888748 8.909298 9.277110 20 C 7.372858 5.318829 5.261126 4.931365 5.495074 21 C 8.341293 6.338632 6.491761 6.137490 6.787079 22 C 9.212211 7.410199 7.553790 7.333958 7.902532 23 C 9.215876 7.603621 7.587509 7.528037 7.942536 24 C 8.349005 6.780001 6.569602 6.589159 6.879243 25 C 7.384802 5.594859 5.322094 5.229800 5.568141 26 C 3.218352 2.512426 1.526215 2.538104 3.003473 27 C 3.606202 3.567811 2.533169 3.629261 3.682297 28 C 4.237662 4.702569 3.806449 4.778957 4.684916 29 C 4.539504 5.064424 4.351041 5.133826 5.126064 30 C 4.231990 4.383430 3.849072 4.427640 4.658726 31 C 3.575056 3.107888 2.562990 3.125113 3.624958 32 H 3.131935 4.461786 5.200836 6.636505 7.615819 33 H 1.080479 2.854828 3.539245 4.812942 5.838358 34 H 4.375773 2.655559 1.924530 2.487708 3.075463 35 H 4.872451 2.749968 2.166462 1.092107 2.154474 36 H 8.144835 5.732964 5.869222 4.953814 5.683852 37 H 8.579262 6.487915 6.780998 6.303436 7.067040 38 H 10.039758 8.262445 8.510133 8.263320 8.882926 39 H 8.602770 7.243291 6.914337 7.064407 7.216306 40 H 6.852585 5.129530 4.619295 4.608402 4.789476 41 H 3.913646 3.807967 2.725461 3.871163 3.833148 42 H 5.362973 6.109003 5.433896 6.185472 6.093914 43 H 4.886575 5.066502 4.698361 5.102228 5.371748 44 H 2.733445 1.090364 2.190372 2.807778 4.226726 45 H 3.308981 1.090311 2.180498 2.761990 4.198756 46 H 6.023884 4.220654 2.781925 2.169545 1.092036 47 H 6.795300 4.715333 3.510896 2.171495 1.092346 48 H 5.800430 4.242330 2.824851 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226554 1.365992 0.000000 19 C 7.734870 6.613645 5.702170 0.000000 20 C 3.596566 2.537497 1.474667 4.227584 0.000000 21 C 4.716908 3.034767 2.503538 3.719588 1.400254 22 C 5.972895 4.411622 3.775452 2.453560 2.420882 23 C 6.316422 5.202696 4.266742 1.435435 2.792149 24 C 5.538495 4.939342 3.764796 2.453781 2.421023 25 C 4.155889 3.756617 2.486846 3.720090 1.399868 26 C 3.866655 6.243149 5.748547 10.258748 6.749555 27 C 4.882186 7.240861 6.554892 10.498148 7.363971 28 C 6.137863 8.534742 7.908933 11.833965 8.745485 29 C 6.585770 8.991465 8.551341 12.879581 9.539230 30 C 5.874248 8.214247 7.955397 12.694021 9.079945 31 C 4.527857 6.848429 6.598296 11.451335 7.747382 32 H 6.812689 8.022374 7.120173 8.897782 7.200362 33 H 5.697719 7.608943 7.193589 11.235613 8.050120 34 H 2.452576 4.194868 3.175127 7.071938 3.772069 35 H 2.120067 4.267359 4.329143 9.790023 5.699097 36 H 3.489687 1.079781 2.208798 6.611426 2.940084 37 H 4.822861 2.753577 2.729229 4.584744 2.161148 38 H 6.859475 5.077108 4.648591 2.675421 3.403668 39 H 6.179939 5.875668 4.633371 2.675769 3.403989 40 H 3.778715 4.023009 2.686518 4.593575 2.150951 41 H 4.904073 7.143389 6.283377 9.740168 6.905390 42 H 7.650954 10.059272 9.629178 13.898215 10.611121 43 H 6.517878 8.773388 8.654981 13.585834 9.854607 44 H 3.356217 5.095621 4.951241 9.788000 6.059522 45 H 2.579638 3.931083 3.509241 8.030040 4.423544 46 H 2.771769 4.805652 4.202274 8.590435 5.102748 47 H 2.697421 4.501033 4.416728 9.468585 5.611734 48 H 3.440355 5.716455 5.412450 10.249614 6.538431 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407635 1.399700 0.000000 24 C 2.789273 2.426748 1.399155 0.000000 25 C 2.414414 2.789176 2.407559 1.386119 0.000000 26 C 8.005828 9.042381 8.998021 7.904752 6.702606 27 C 8.678786 9.581023 9.337524 8.131751 7.056625 28 C 10.061984 10.964316 10.698016 9.472088 8.421385 29 C 10.818282 11.820301 11.680863 10.510386 9.378180 30 C 10.293819 11.396393 11.419550 10.343173 9.121328 31 C 8.937350 10.064368 10.147724 9.121991 7.867732 32 H 7.958672 8.392429 8.116731 7.367848 6.879438 33 H 9.047090 10.005580 10.068186 9.183660 8.136134 34 H 5.091462 5.978182 5.818205 4.709191 3.526740 35 H 6.793378 8.061464 8.385701 7.534692 6.162456 36 H 2.942669 4.262015 5.272420 5.281532 4.281315 37 H 1.084394 2.133393 3.385687 3.873432 3.401998 38 H 2.146835 1.083861 2.157614 3.408533 3.873012 39 H 3.873247 3.408641 2.157052 1.083981 2.147634 40 H 3.395709 3.872728 3.390737 2.142426 1.083569 41 H 8.238885 9.026193 8.650760 7.392247 6.418964 42 H 11.896278 12.887147 12.719697 11.529570 10.419296 43 H 11.021493 12.176239 12.282742 11.252691 9.998104 44 H 6.996780 8.149143 8.469545 7.717714 6.493559 45 H 5.341786 6.429211 6.724773 6.024481 4.851788 46 H 6.461493 7.448661 7.319038 6.159379 4.927884 47 H 6.817074 7.974679 8.117571 7.145086 5.828693 48 H 7.844066 8.946204 8.938016 7.824618 6.542542 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825228 2.428911 1.384944 0.000000 30 C 2.443024 2.785964 2.380713 1.390394 0.000000 31 C 1.394886 2.378963 2.720487 2.394076 1.384313 32 H 5.559264 5.492095 6.269259 7.036555 7.090136 33 H 3.050307 3.544664 3.919428 3.900450 3.445971 34 H 3.196747 3.609164 4.993497 5.876986 5.634906 35 H 2.758510 4.040215 4.998759 5.055847 4.099610 36 H 7.296803 8.316058 9.604909 10.031273 9.209579 37 H 8.304530 9.118208 10.487040 11.128969 10.480175 38 H 10.013690 10.597148 11.981325 12.807186 12.337559 39 H 8.131803 8.174358 9.461626 10.592715 10.567130 40 H 5.898233 6.137457 7.480472 8.486148 8.320307 41 H 2.146052 1.081634 2.145982 3.402899 3.867492 42 H 3.908208 3.404897 2.147715 1.083161 2.162211 43 H 3.410132 3.868856 3.377242 2.162190 1.083384 44 H 2.752850 3.993140 4.928723 4.988006 4.059287 45 H 3.461357 4.469094 5.690023 6.121674 5.431049 46 H 3.332446 3.678472 4.770658 5.476077 5.248225 47 H 4.010103 4.742959 5.666637 5.989796 5.425312 48 H 2.668676 3.205840 3.956579 4.270774 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399155 0.000000 33 H 2.983740 4.162753 0.000000 34 H 4.434735 5.026338 4.940755 0.000000 35 H 2.823957 7.125586 4.717540 3.490614 0.000000 36 H 7.846100 8.836550 8.537679 5.235118 5.212425 37 H 9.101528 8.416352 9.218525 5.621911 6.806285 38 H 10.990890 9.138902 10.837194 6.998886 8.928214 39 H 9.422433 7.415765 9.464053 4.995910 8.072177 40 H 7.124737 6.526442 7.564146 2.752308 5.623897 41 H 3.367030 5.154286 4.127935 3.169632 4.522687 42 H 3.386795 7.794869 4.662429 6.930410 6.063125 43 H 2.135610 7.882644 3.961401 6.556472 4.572323 44 H 2.821870 5.161062 2.695795 3.633793 2.562433 45 H 4.113924 4.605642 3.796533 2.539969 3.070380 46 H 4.258924 7.390177 6.180735 2.647575 3.061411 47 H 4.432509 8.586658 6.758142 3.888651 2.512376 48 H 3.076577 7.833149 5.640893 3.742566 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336662 0.000000 38 H 4.726923 2.457350 0.000000 39 H 6.291878 4.957372 4.303537 0.000000 40 H 4.747490 4.298127 4.956572 2.472080 0.000000 41 H 8.219125 8.789810 10.064629 7.332372 5.455102 42 H 11.095198 12.212038 13.878541 11.571125 9.507557 43 H 9.719681 11.124161 13.085644 11.529033 9.238591 44 H 5.985691 7.000118 8.945289 8.242459 6.076119 45 H 4.836582 5.447458 7.241172 6.599055 4.561596 46 H 5.816507 6.898981 8.475592 6.380631 4.040546 47 H 5.393000 7.007474 8.908491 7.556085 5.157867 48 H 6.714277 8.125795 9.936700 8.085626 5.700109 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518445 0.000000 44 H 4.475965 5.984960 4.539066 0.000000 45 H 4.538453 7.176840 6.087645 1.771939 0.000000 46 H 3.518102 6.435935 6.082638 4.762108 4.411477 47 H 4.911865 6.909227 6.005711 4.906649 4.853113 48 H 3.563878 5.171997 4.573570 4.424022 4.756305 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774657 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729713 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4690639454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4266076468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000188 -0.000020 -0.000011 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3102 1624. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001112 0.000003732 0.000001324 2 9 0.000001031 0.000001067 0.000001296 3 9 -0.000001407 -0.000000834 -0.000000792 4 8 -0.000001141 -0.000001132 -0.000000226 5 7 -0.000000735 -0.000001049 -0.000003145 6 7 0.000004459 -0.000000360 0.000000069 7 7 0.000000465 -0.000004116 -0.000000033 8 7 0.000001086 0.000004813 -0.000003722 9 7 0.000003582 0.000000019 0.000001092 10 6 0.000005719 0.000000055 0.000001633 11 6 0.000000728 0.000002415 -0.000002147 12 6 -0.000001372 0.000000800 0.000001074 13 6 0.000000061 -0.000001111 0.000000827 14 6 -0.000001870 0.000001461 0.000001326 15 6 -0.000002937 0.000000669 -0.000000139 16 6 -0.000002249 0.000000889 -0.000001571 17 6 -0.000002779 0.000001709 0.000001039 18 6 -0.000001143 0.000000288 0.000001165 19 6 -0.000010274 -0.000005954 -0.000010574 20 6 0.000000568 -0.000000504 0.000000847 21 6 0.000000227 -0.000001255 0.000003764 22 6 0.000002879 -0.000001846 -0.000000230 23 6 0.000002290 0.000000289 0.000001587 24 6 -0.000000254 -0.000001946 0.000000652 25 6 0.000004138 -0.000003212 -0.000001471 26 6 0.000000597 0.000002450 0.000000709 27 6 -0.000001735 0.000000815 -0.000000401 28 6 -0.000001290 0.000000138 -0.000000451 29 6 -0.000000653 0.000000433 0.000000618 30 6 -0.000000296 0.000001485 0.000000023 31 6 0.000000422 0.000000884 0.000001538 32 1 0.000002042 -0.000002912 -0.000001079 33 1 0.000002530 -0.000001343 0.000001956 34 1 0.000001555 -0.000002494 0.000000027 35 1 0.000000157 0.000001031 0.000002102 36 1 0.000000825 0.000000991 0.000001158 37 1 0.000000731 0.000000318 0.000000554 38 1 0.000000298 -0.000000735 -0.000001190 39 1 -0.000001061 -0.000001819 -0.000002192 40 1 -0.000000791 -0.000001002 -0.000000857 41 1 -0.000001102 -0.000000730 -0.000000587 42 1 -0.000000980 0.000000724 0.000000115 43 1 -0.000000585 0.000002109 0.000001133 44 1 0.000002210 -0.000000908 0.000001743 45 1 -0.000000374 0.000001416 0.000000863 46 1 -0.000001707 0.000000910 -0.000000151 47 1 -0.000000801 0.000002328 0.000000474 48 1 -0.000002177 0.000001024 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010574 RMS 0.000002135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008254 RMS 0.000001311 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= 8.85D-10 DEPred=-4.07D-10 R=-2.18D+00 Trust test=-2.18D+00 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00039 0.00220 0.00256 0.00460 0.00625 Eigenvalues --- 0.00735 0.00921 0.01074 0.01334 0.01592 Eigenvalues --- 0.01706 0.01893 0.01932 0.01974 0.01998 Eigenvalues --- 0.02103 0.02139 0.02157 0.02167 0.02187 Eigenvalues --- 0.02210 0.02213 0.02239 0.02241 0.02302 Eigenvalues --- 0.02349 0.02383 0.02417 0.02496 0.02553 Eigenvalues --- 0.02671 0.03046 0.03327 0.04404 0.04558 Eigenvalues --- 0.04778 0.04998 0.05203 0.05414 0.05523 Eigenvalues --- 0.05646 0.05837 0.05888 0.06756 0.06824 Eigenvalues --- 0.08085 0.08367 0.08825 0.09033 0.11923 Eigenvalues --- 0.13275 0.13876 0.14443 0.14591 0.15191 Eigenvalues --- 0.15357 0.15487 0.15806 0.15939 0.15977 Eigenvalues --- 0.16008 0.16040 0.16098 0.16520 0.17901 Eigenvalues --- 0.18276 0.18734 0.20135 0.20681 0.21575 Eigenvalues --- 0.21757 0.22185 0.22545 0.22689 0.22905 Eigenvalues --- 0.23434 0.23753 0.24173 0.24386 0.24881 Eigenvalues --- 0.25004 0.25311 0.25435 0.27021 0.27650 Eigenvalues --- 0.28518 0.29338 0.30158 0.31505 0.32064 Eigenvalues --- 0.32653 0.33645 0.34219 0.34381 0.34545 Eigenvalues --- 0.34668 0.34900 0.34964 0.35266 0.35340 Eigenvalues --- 0.35493 0.35522 0.35539 0.35611 0.35633 Eigenvalues --- 0.35731 0.35924 0.36136 0.36948 0.37261 Eigenvalues --- 0.37524 0.38712 0.40255 0.40847 0.41814 Eigenvalues --- 0.42289 0.43220 0.43751 0.44636 0.45407 Eigenvalues --- 0.46051 0.46319 0.47048 0.47389 0.47738 Eigenvalues --- 0.48117 0.48992 0.49569 0.50156 0.51079 Eigenvalues --- 0.51862 0.52090 0.53417 0.55772 0.59671 Eigenvalues --- 0.62523 0.66578 1.26811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-9.23870997D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02458 0.05172 0.20181 0.00612 0.71577 Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 -0.00001 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71258 -0.00001 -0.00002 0.00000 -0.00002 2.71256 R33 2.64610 0.00000 0.00001 0.00000 0.00001 2.64610 R34 2.64537 0.00000 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0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.451684D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927872 6.677469 2 9 0 -2.006636 10.812445 2.835590 3 9 0 2.412509 9.468876 0.000284 4 8 0 1.072994 8.393407 4.471693 5 7 0 1.117130 11.170065 5.084224 6 7 0 2.152171 10.906966 5.913899 7 7 0 2.698830 12.551850 4.461752 8 7 0 -0.511447 7.358174 6.486305 9 7 0 3.789851 4.281525 11.978313 10 6 0 3.071478 11.760119 5.502122 11 6 0 1.463190 12.146036 4.227216 12 6 0 -0.104864 10.396235 5.145458 13 6 0 -0.064428 9.169057 4.193659 14 6 0 -1.365217 8.319595 4.372333 15 6 0 -1.373915 7.104410 3.433683 16 6 0 -1.499463 7.859431 5.800522 17 6 0 -2.209277 7.235711 8.040680 18 6 0 -0.890989 7.007054 7.765405 19 6 0 2.997833 4.743897 11.268234 20 6 0 0.109627 6.428806 8.681404 21 6 0 -0.108402 6.398266 10.064246 22 6 0 0.832826 5.843350 10.916331 23 6 0 2.017462 5.315863 10.389501 24 6 0 2.251184 5.348594 9.010396 25 6 0 1.300486 5.902340 8.167270 26 6 0 0.062705 9.652300 2.751559 27 6 0 1.188249 9.325194 1.997438 28 6 0 1.313652 9.799292 0.701842 29 6 0 0.353464 10.599904 0.105916 30 6 0 -0.775096 10.932382 0.846866 31 6 0 -0.898900 10.457692 2.141343 32 1 0 4.042790 11.817573 5.972730 33 1 0 0.793178 12.525530 3.469261 34 1 0 0.904152 7.946056 5.320592 35 1 0 -2.219747 8.957264 4.136012 36 1 0 -2.757802 7.022126 8.945903 37 1 0 -1.011540 6.825399 10.485920 38 1 0 0.658253 5.825184 11.985885 39 1 0 3.169836 4.940027 8.605219 40 1 0 1.475250 5.923972 7.098107 41 1 0 1.961446 8.705072 2.430507 42 1 0 0.486034 10.953334 -0.909343 43 1 0 -1.558328 11.555686 0.432426 44 1 0 -0.946325 11.045129 4.900983 45 1 0 -0.210037 10.061591 6.177800 46 1 0 -0.494865 6.482316 3.614827 47 1 0 -2.270630 6.503216 3.600065 48 1 0 -1.365137 7.426829 2.390113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649050 4.244137 4.790035 0.000000 5 N 5.471983 3.865510 5.515297 2.843761 0.000000 6 N 5.994147 5.174997 6.091529 3.092339 1.352365 7 N 7.660703 5.273646 5.430599 4.464985 2.190564 8 N 2.553176 5.243596 7.421122 2.764203 4.375913 9 N 9.348824 12.642847 13.125505 8.979879 10.105637 10 C 7.269405 5.813409 5.996187 4.048515 2.083813 11 C 6.607071 3.969229 5.092676 3.780773 1.344149 12 C 4.096416 3.020837 5.802583 2.419221 1.447700 13 C 4.035567 2.883963 4.879498 1.404517 2.488618 14 C 2.848938 2.997883 5.891254 2.441351 3.846300 15 C 3.717708 3.808881 5.631690 2.954038 5.045705 16 C 1.733227 4.215251 7.178899 2.944223 4.280181 17 C 1.717993 6.318786 9.539177 4.985101 5.940098 18 C 2.539595 6.326828 8.790380 4.077713 5.343402 19 C 8.191563 11.531759 12.232528 7.950905 9.114530 20 C 3.986055 7.607129 9.481938 4.744407 6.036084 21 C 4.704284 8.679962 10.819749 6.054166 7.005185 22 C 6.078599 9.902163 11.610337 6.934971 7.903683 23 C 6.760585 10.171891 11.195509 6.736746 7.951619 24 C 6.292507 9.279597 9.908828 5.590960 7.112695 25 C 4.975485 7.966995 8.980893 4.462561 6.106368 26 C 5.265277 2.373851 3.622808 2.358889 2.976029 27 C 6.429402 3.622389 2.346930 2.646403 3.596784 28 C 7.599785 4.074760 1.344933 4.030659 4.595967 29 C 7.843674 3.614742 2.351606 4.944327 5.068710 30 C 6.923991 2.342241 3.608237 4.795957 4.646742 31 C 5.600113 1.354588 4.065380 3.685129 3.637637 32 H 8.070154 6.888214 6.621504 4.774696 3.125411 33 H 6.765016 3.342927 4.898894 4.261175 2.133151 34 H 4.126556 4.781643 5.735835 0.974299 3.239671 35 H 2.848933 2.275568 6.230874 3.357494 4.114651 36 H 2.453862 7.229571 10.618041 6.047641 6.865353 37 H 4.432329 8.684141 11.342868 6.555521 7.251599 38 H 6.777278 10.756501 12.649449 7.951783 8.741353 39 H 7.114967 9.724699 9.753406 5.780018 7.444756 40 H 4.914969 7.361369 7.988986 3.627391 5.630761 41 H 6.571626 4.511185 2.587052 2.247871 3.719042 42 H 8.877844 4.500863 2.596602 5.987763 6.030597 43 H 7.363396 2.555109 4.506558 5.765375 5.380150 44 H 4.130577 2.333292 6.146803 3.360591 2.075339 45 H 3.542140 3.868064 6.737266 2.709207 2.045971 46 H 4.208276 4.652170 5.517000 2.616232 5.170363 47 H 3.467237 4.384469 6.609489 3.938575 5.954757 48 H 4.613250 3.474531 4.914453 3.348393 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473973 6.432648 0.000000 9 N 9.129927 11.228860 7.624244 0.000000 10 C 1.320060 1.359438 5.760477 9.918996 0.000000 11 C 2.203381 1.321551 5.650336 11.284653 2.088278 12 C 2.438351 3.602059 3.345593 9.962249 3.475131 13 C 3.300434 4.376158 2.955562 9.967161 4.273124 14 C 4.630651 5.868258 2.474293 10.036517 5.726944 15 C 5.748407 6.878864 3.182255 10.375156 6.761330 16 C 4.757600 6.437140 1.302971 8.885008 6.016470 17 C 6.084697 8.072148 2.305148 7.760264 7.402764 18 C 5.281875 7.385505 1.379651 6.862024 6.589023 19 C 8.207768 10.362515 6.482001 1.159868 9.081896 20 C 5.646679 7.874078 2.463315 5.387437 6.877739 21 C 6.531764 8.782658 3.726330 4.831214 7.724900 22 C 7.239143 9.494605 4.871026 3.508718 8.326667 23 C 7.163071 9.378805 5.079504 2.595292 8.156339 24 C 6.363457 8.530969 4.247538 3.509226 7.354490 25 C 5.554217 7.739652 2.868484 4.831980 6.674804 26 C 3.992549 4.275664 4.420519 11.307954 4.589250 27 C 4.332415 4.331975 5.187298 11.481498 4.664571 28 C 5.394033 4.861298 6.538353 12.795942 5.475169 29 C 6.087882 5.318284 7.208762 13.881084 6.152457 30 C 5.851868 5.268609 6.681896 13.747063 6.095300 31 C 4.872685 4.765864 5.351245 12.525790 5.362374 32 H 2.099312 2.151382 6.394614 9.639659 1.080843 33 H 3.231543 2.148777 6.124228 12.220787 3.147861 34 H 3.267499 5.017152 1.925724 8.129040 4.390596 35 H 5.106456 6.100783 3.316513 10.930668 6.141606 36 H 6.956497 8.969966 3.347934 7.718689 8.263699 37 H 6.897219 9.102180 4.065817 5.634882 8.115463 38 H 8.057624 10.296823 5.827834 3.491396 9.115169 39 H 6.624440 8.679286 4.887645 3.492250 7.493500 40 H 5.166313 7.237146 2.525511 5.645478 6.257454 41 H 4.125377 4.412187 4.937492 10.680423 4.472169 42 H 7.023873 6.024980 8.283462 14.883545 6.960050 43 H 6.650954 5.945688 7.440734 14.656874 6.868676 44 H 3.262785 3.968663 4.036831 10.875031 4.124963 45 H 2.522761 4.196155 2.737606 9.113409 3.756312 46 H 5.645357 6.910587 3.002130 9.651434 6.643485 47 H 6.656426 7.875532 3.486553 10.576407 7.732462 48 H 6.074527 6.861003 4.184768 11.331391 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839250 3.921322 2.560290 1.535517 0.000000 16 C 5.443123 2.968062 2.521201 1.506484 2.487518 17 C 7.220860 4.774911 4.810174 3.917143 4.683962 18 C 6.668589 4.355303 4.256153 3.668868 4.359646 19 C 10.330669 8.891796 8.888707 8.909280 9.277090 20 C 7.372831 5.318780 5.261096 4.931363 5.495081 21 C 8.341323 6.338631 6.491765 6.137504 6.787086 22 C 9.212245 7.410196 7.553788 7.333968 7.902531 23 C 9.215869 7.603581 7.587479 7.528030 7.942528 24 C 8.348949 6.779925 6.569548 6.589144 6.879241 25 C 7.384730 5.594770 5.322032 5.229784 5.568145 26 C 3.218329 2.512423 1.526217 2.538104 3.003483 27 C 3.606196 3.567814 2.533173 3.629262 3.682304 28 C 4.237668 4.702579 3.806453 4.778949 4.684908 29 C 4.539507 5.064437 4.351045 5.133809 5.126046 30 C 4.231979 4.383440 3.849075 4.427619 4.658709 31 C 3.575030 3.107889 2.562991 3.125097 3.624952 32 H 3.131939 4.461795 5.200863 6.636540 7.615862 33 H 1.080476 2.854823 3.539230 4.812910 5.838330 34 H 4.375823 2.655591 1.924541 2.487722 3.075448 35 H 4.872434 2.749973 2.166467 1.092105 2.154476 36 H 8.144767 5.732894 5.869191 4.953813 5.683880 37 H 8.579326 6.487948 6.781026 6.303464 7.067051 38 H 10.039823 8.262463 8.510144 8.263334 8.882921 39 H 8.602680 7.243191 6.914263 7.064383 7.216302 40 H 6.852462 5.129399 4.619200 4.608373 4.789486 41 H 3.913650 3.807969 2.725464 3.871171 3.833159 42 H 5.362985 6.109020 5.433901 6.185452 6.093890 43 H 4.886565 5.066513 4.698362 5.102201 5.371723 44 H 2.733444 1.090362 2.190364 2.807754 4.226709 45 H 3.308984 1.090311 2.180512 2.762010 4.198774 46 H 6.023846 4.220627 2.781888 2.169544 1.092036 47 H 6.795303 4.715334 3.510896 2.171498 1.092344 48 H 5.800457 4.242356 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538497 4.939359 3.764803 2.453768 2.421024 25 C 4.155890 3.756639 2.486856 3.720074 1.399873 26 C 3.866642 6.243125 5.748522 10.258711 6.749531 27 C 4.882182 7.240849 6.554880 10.498120 7.363959 28 C 6.137851 8.534725 7.908917 11.833940 8.745471 29 C 6.585747 8.991436 8.551316 12.879552 9.539209 30 C 5.874218 8.214208 7.955363 12.693984 9.079918 31 C 4.527828 6.848389 6.598261 11.451294 7.747352 32 H 6.812718 8.022358 7.120180 8.897820 7.200382 33 H 5.697672 7.608863 7.193529 11.235582 8.050076 34 H 2.452591 4.194867 3.175117 7.071900 3.772052 35 H 2.120057 4.267352 4.329136 9.790005 5.699095 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822888 2.753566 2.729237 4.584729 2.161153 38 H 6.859491 5.077101 4.648593 2.675414 3.403667 39 H 6.179935 5.875689 4.633378 2.675762 3.403989 40 H 3.778710 4.023039 2.686530 4.593560 2.150956 41 H 4.904080 7.143388 6.283374 9.740145 6.905384 42 H 7.650929 10.059241 9.629152 13.898188 10.611101 43 H 6.517839 8.773338 8.654940 13.585794 9.854574 44 H 3.356160 5.095529 4.951165 9.787941 6.059461 45 H 2.579625 3.931015 3.509185 8.029995 4.423499 46 H 2.771809 4.805725 4.202329 8.590441 5.102791 47 H 2.697411 4.501042 4.416709 9.468512 5.611699 48 H 3.440360 5.716468 5.412467 10.249618 6.538450 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005835 9.042382 8.997995 7.904705 6.702554 27 C 8.678802 9.581034 9.337508 8.131713 7.056582 28 C 10.061999 10.964327 10.698001 9.472051 8.421344 29 C 10.818291 11.820307 11.680844 10.510345 9.378134 30 C 10.293822 11.396393 11.419525 10.343126 9.121276 31 C 8.937350 10.064365 10.147694 9.121941 7.867676 32 H 7.958756 8.392521 8.116777 7.367833 6.879406 33 H 9.047101 10.005596 10.068163 9.183592 8.136049 34 H 5.091480 5.978190 5.818180 4.709135 3.526674 35 H 6.793395 8.061476 8.385695 7.534676 6.162439 36 H 2.942654 4.262007 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238907 9.026208 8.650749 7.392214 6.418927 42 H 11.896287 12.887155 12.719679 11.529531 10.419250 43 H 11.021489 12.176234 12.282712 11.252641 9.998048 44 H 6.996766 8.149128 8.469496 7.717632 6.493464 45 H 5.341792 6.429214 6.724739 6.024412 4.851705 46 H 6.461534 7.448691 7.319058 6.159405 4.927920 47 H 6.817029 7.974622 8.117511 7.145042 5.828660 48 H 7.844083 8.946219 8.938029 7.824640 6.542565 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559265 5.492113 6.269283 7.036572 7.090139 33 H 3.050268 3.544643 3.919422 3.900444 3.445948 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040212 4.998745 5.055824 4.099583 36 H 7.296778 8.316045 9.604891 10.031243 9.209539 37 H 8.304560 9.118244 10.487075 11.128999 10.480199 38 H 10.013704 10.597171 11.981349 12.807206 12.337573 39 H 8.131735 8.174298 9.461567 10.592654 10.567064 40 H 5.898151 6.137385 7.480403 8.486076 8.320230 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993139 4.928731 4.988020 4.059297 45 H 3.461363 4.469106 5.690039 6.121690 5.431060 46 H 3.332404 3.678420 4.770592 5.476007 5.248164 47 H 4.010130 4.742975 5.666647 5.989808 5.425332 48 H 2.668726 3.205896 3.956609 4.270779 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399149 0.000000 33 H 2.983697 4.162756 0.000000 34 H 4.434742 5.026428 4.940782 0.000000 35 H 2.823938 7.125607 4.717499 3.490634 0.000000 36 H 7.846061 8.836522 8.537595 5.235116 5.212420 37 H 9.101550 8.416469 9.218569 5.621954 6.806317 38 H 10.990900 9.139030 10.837238 6.998907 8.928232 39 H 9.422364 7.415706 9.463954 4.995829 8.072151 40 H 7.124655 6.526352 7.564014 2.752187 5.623867 41 H 3.367027 5.154319 4.127924 3.169632 4.522690 42 H 3.386795 7.794892 4.662435 6.930414 6.063097 43 H 2.135611 7.882644 3.961382 6.556478 4.572288 44 H 2.821870 5.161064 2.695790 3.633813 2.562414 45 H 4.113929 4.605656 3.796527 2.540022 3.070403 46 H 4.258875 7.390196 6.180670 2.647531 3.061409 47 H 4.432538 8.586688 6.758128 3.888604 2.512406 48 H 3.076588 7.833228 5.640890 3.742590 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291907 4.957375 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219124 8.789852 10.064657 7.332315 5.455033 42 H 11.095167 12.212067 13.878562 11.571065 9.507486 43 H 9.719630 11.124178 13.085653 11.528965 9.238512 44 H 5.985598 7.000136 8.945297 8.242355 6.075988 45 H 4.836512 5.447499 7.241196 6.598963 4.561474 46 H 5.816584 6.899028 8.475619 6.380650 4.040586 47 H 5.393013 7.007433 8.908427 7.556043 5.157852 48 H 6.714290 8.125814 9.936711 8.085648 5.700139 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984978 4.539077 0.000000 45 H 4.538467 7.176859 6.087654 1.771928 0.000000 46 H 3.518057 6.435859 6.082575 4.762067 4.411481 47 H 4.911873 6.909233 6.005728 4.906643 4.853122 48 H 3.563944 5.171990 4.573546 4.424022 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720759153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296194900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000087 -0.000001 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3665 3515. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 0.000001968 0.000001165 2 9 0.000000451 0.000001844 0.000001285 3 9 -0.000001591 -0.000000572 -0.000000706 4 8 -0.000000474 -0.000000341 -0.000000439 5 7 0.000001525 -0.000000312 0.000000135 6 7 0.000001763 -0.000001336 -0.000000447 7 7 0.000002113 -0.000001369 -0.000000532 8 7 -0.000000451 0.000000588 -0.000000002 9 7 -0.000000082 -0.000003193 -0.000001896 10 6 0.000002058 -0.000001705 -0.000000530 11 6 0.000001781 -0.000000516 -0.000000039 12 6 0.000001076 0.000000377 0.000000508 13 6 -0.000000074 0.000000312 0.000000294 14 6 -0.000000636 0.000001283 0.000000703 15 6 -0.000001780 0.000001377 0.000000453 16 6 -0.000000375 0.000001158 0.000000505 17 6 0.000000119 0.000001213 0.000000902 18 6 -0.000000126 0.000000396 0.000000429 19 6 -0.000000104 -0.000002288 -0.000001717 20 6 -0.000000035 -0.000000321 -0.000000165 21 6 0.000000411 -0.000000364 0.000000059 22 6 0.000000619 -0.000001131 -0.000000530 23 6 -0.000000115 -0.000001811 -0.000001063 24 6 -0.000000603 -0.000001776 -0.000001154 25 6 -0.000000390 -0.000001049 -0.000000853 26 6 -0.000000374 0.000000566 0.000000264 27 6 -0.000000911 -0.000000008 -0.000000268 28 6 -0.000001043 -0.000000002 -0.000000171 29 6 -0.000000833 0.000000757 0.000000275 30 6 -0.000000330 0.000001345 0.000000733 31 6 -0.000000081 0.000001175 0.000000820 32 1 0.000002291 -0.000002456 -0.000001061 33 1 0.000001799 -0.000000016 0.000000468 34 1 -0.000000420 -0.000000355 -0.000000315 35 1 -0.000000178 0.000001771 0.000001115 36 1 0.000000462 0.000001459 0.000001067 37 1 0.000000931 0.000000191 0.000000279 38 1 0.000000890 -0.000001068 -0.000000520 39 1 -0.000001023 -0.000002221 -0.000001655 40 1 -0.000001013 -0.000000952 -0.000000819 41 1 -0.000001093 -0.000000630 -0.000000621 42 1 -0.000001004 0.000000786 0.000000273 43 1 -0.000000098 0.000001907 0.000001178 44 1 0.000001436 0.000000835 0.000000846 45 1 0.000001157 0.000000289 0.000000407 46 1 -0.000001985 0.000000769 0.000000033 47 1 -0.000001981 0.000001928 0.000000763 48 1 -0.000001941 0.000001498 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000286 RMS 0.000000050 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= -1.18D-09 DEPred=-1.45D-09 R= 8.14D-01 Trust test= 8.14D-01 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00006 0.00094 0.00254 0.00277 0.00501 Eigenvalues --- 0.00618 0.00836 0.00913 0.01339 0.01474 Eigenvalues --- 0.01762 0.01830 0.01915 0.01940 0.02016 Eigenvalues --- 0.02064 0.02112 0.02150 0.02154 0.02207 Eigenvalues --- 0.02209 0.02231 0.02237 0.02258 0.02284 Eigenvalues --- 0.02297 0.02348 0.02457 0.02505 0.02654 Eigenvalues --- 0.02739 0.03054 0.03705 0.04084 0.04727 Eigenvalues --- 0.04800 0.04971 0.05154 0.05376 0.05478 Eigenvalues --- 0.05618 0.05776 0.06276 0.06579 0.06810 Eigenvalues --- 0.08148 0.08521 0.08737 0.09173 0.11368 Eigenvalues --- 0.12390 0.13674 0.13902 0.14314 0.14782 Eigenvalues --- 0.15185 0.15464 0.15765 0.15833 0.15966 Eigenvalues --- 0.15992 0.16025 0.16066 0.16178 0.16883 Eigenvalues --- 0.17762 0.18528 0.19155 0.20374 0.20498 Eigenvalues --- 0.21689 0.22000 0.22426 0.22509 0.23100 Eigenvalues --- 0.23454 0.23775 0.24456 0.24664 0.24734 Eigenvalues --- 0.24960 0.25062 0.25697 0.26809 0.27467 Eigenvalues --- 0.28261 0.28654 0.29720 0.30063 0.30988 Eigenvalues --- 0.32323 0.33378 0.33956 0.34270 0.34441 Eigenvalues --- 0.34531 0.34625 0.34988 0.35230 0.35351 Eigenvalues --- 0.35458 0.35517 0.35526 0.35596 0.35625 Eigenvalues --- 0.35719 0.35823 0.36165 0.36398 0.37115 Eigenvalues --- 0.38297 0.38983 0.39871 0.40257 0.42036 Eigenvalues --- 0.43473 0.43602 0.43784 0.44612 0.45272 Eigenvalues --- 0.45633 0.46298 0.47028 0.47402 0.47742 Eigenvalues --- 0.48047 0.49203 0.49635 0.50831 0.51775 Eigenvalues --- 0.52047 0.53309 0.54350 0.55845 0.59505 Eigenvalues --- 0.61899 0.65457 1.27557 Eigenvalue 1 is 5.86D-05 Eigenvector: D66 D68 D64 D74 D73 1 -0.25146 -0.24511 -0.23309 0.20511 0.20185 D49 D48 D76 D75 D53 1 0.19913 0.19609 0.19295 0.18969 0.16261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-1.55598583D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.69289 -0.00239 -0.07997 -0.60792 -0.00260 Iteration 1 RMS(Cart)= 0.00006070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 -0.00001 -0.00001 2.54007 R9 2.73576 0.00000 0.00000 0.00001 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00001 0.00001 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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0.00002 1.91351 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 -0.00001 1.92526 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00001 0.00001 1.89671 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 -0.00001 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2.09852 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00001 0.00001 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 -0.00001 -0.00001 3.14185 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 0.00002 0.00003 3.12763 D3 0.00806 0.00000 0.00000 0.00001 0.00000 0.00807 D4 -3.11312 0.00000 0.00000 -0.00001 -0.00001 -3.11313 D5 1.26511 0.00000 0.00000 0.00001 0.00001 1.26512 D6 -0.84827 0.00000 0.00000 0.00001 0.00001 -0.84827 D7 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D8 0.00506 0.00000 0.00000 -0.00001 -0.00001 0.00505 D9 3.08671 0.00000 0.00000 0.00003 0.00003 3.08674 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08136 0.00000 0.00000 -0.00003 -0.00003 -3.08139 D13 0.06781 0.00000 0.00000 -0.00004 -0.00004 0.06778 D14 -1.58222 0.00000 0.00001 -0.00002 -0.00001 -1.58222 D15 2.55935 0.00000 0.00001 -0.00002 -0.00001 2.55934 D16 0.51568 0.00000 0.00001 -0.00002 -0.00001 0.51567 D17 1.48646 0.00000 0.00001 0.00003 0.00004 1.48650 D18 -0.65515 0.00000 0.00001 0.00002 0.00003 -0.65512 D19 -2.69883 0.00000 0.00001 0.00002 0.00004 -2.69879 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D23 -3.13532 0.00000 0.00000 0.00001 0.00001 -3.13531 D24 0.00409 0.00000 0.00000 -0.00001 -0.00001 0.00408 D25 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D26 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13582 0.00000 0.00000 -0.00002 -0.00003 -3.13584 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95312 0.00000 0.00000 0.00004 0.00005 0.95317 D31 3.07522 0.00000 0.00000 0.00004 0.00004 3.07527 D32 -1.09164 0.00000 0.00000 0.00004 0.00004 -1.09160 D33 3.07714 0.00000 0.00001 0.00004 0.00005 3.07719 D34 -1.08394 0.00000 0.00001 0.00004 0.00004 -1.08390 D35 1.03238 0.00000 0.00001 0.00004 0.00004 1.03242 D36 -1.11090 0.00000 0.00000 0.00004 0.00004 -1.11085 D37 1.01120 0.00000 0.00000 0.00004 0.00004 1.01124 D38 3.12752 0.00000 0.00000 0.00004 0.00004 3.12756 D39 -1.04249 0.00000 0.00000 -0.00002 -0.00002 -1.04251 D40 1.08930 0.00000 0.00000 -0.00001 -0.00001 1.08929 D41 -3.13075 0.00000 0.00000 -0.00001 -0.00001 -3.13076 D42 3.12819 0.00000 0.00000 -0.00003 -0.00003 3.12816 D43 -1.02320 0.00000 0.00000 -0.00003 -0.00003 -1.02323 D44 1.03993 0.00000 0.00000 -0.00002 -0.00002 1.03991 D45 1.02361 0.00000 0.00000 -0.00003 -0.00003 1.02359 D46 -3.12778 0.00000 0.00000 -0.00002 -0.00002 -3.12780 D47 -1.06465 0.00000 0.00000 -0.00002 -0.00002 -1.06467 D48 -0.02872 0.00000 0.00000 -0.00006 -0.00006 -0.02878 D49 -3.13846 0.00000 0.00000 -0.00006 -0.00006 -3.13852 D50 2.04351 0.00000 0.00000 -0.00004 -0.00005 2.04346 D51 -1.06624 0.00000 0.00000 -0.00004 -0.00005 -1.06628 D52 -2.13100 0.00000 0.00000 -0.00005 -0.00005 -2.13105 D53 1.04244 0.00000 0.00000 -0.00005 -0.00005 1.04239 D54 1.00713 0.00000 0.00000 0.00001 0.00001 1.00714 D55 3.10357 0.00000 0.00000 0.00001 0.00001 3.10358 D56 -1.08914 0.00000 0.00000 0.00000 0.00000 -1.08914 D57 -1.13146 0.00000 0.00000 0.00000 0.00000 -1.13146 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96499 D59 3.05545 0.00000 0.00000 -0.00001 0.00000 3.05545 D60 3.08510 0.00000 0.00000 0.00000 0.00000 3.08510 D61 -1.10164 0.00000 0.00000 0.00000 0.00000 -1.10164 D62 0.98882 0.00000 0.00000 -0.00001 -0.00001 0.98882 D63 2.36967 0.00000 0.00000 0.00004 0.00004 2.36971 D64 -0.78754 0.00000 0.00000 0.00008 0.00008 -0.78746 D65 -1.76455 0.00000 0.00000 0.00004 0.00004 -1.76450 D66 1.36143 0.00000 0.00000 0.00008 0.00008 1.36151 D67 0.30964 0.00000 0.00000 0.00004 0.00004 0.30969 D68 -2.84757 0.00000 0.00000 0.00008 0.00008 -2.84749 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00002 0.00002 3.10449 D72 -0.02643 0.00000 0.00000 0.00001 0.00001 -0.02641 D73 2.83195 0.00000 -0.00001 -0.00007 -0.00007 2.83187 D74 -0.30742 0.00000 -0.00001 -0.00007 -0.00007 -0.30749 D75 -0.32083 0.00000 -0.00001 -0.00006 -0.00007 -0.32090 D76 2.82299 0.00000 -0.00001 -0.00006 -0.00007 2.82292 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02748 0.00000 0.00000 0.00000 0.00000 -0.02748 D79 -0.01118 0.00000 0.00000 0.00000 0.00001 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00121 0.00000 0.00000 -0.00001 -0.00001 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14155 D94 0.00322 0.00000 0.00000 0.00001 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00001 0.00001 -3.10967 D102 0.02725 0.00000 0.00000 0.00001 0.00001 0.02726 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00179 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13872 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00000 -0.00001 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13913 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00223 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00002 3.13173 D122 0.00071 0.00000 0.00000 0.00000 -0.00001 0.00070 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.320120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927795 6.677446 2 9 0 -2.006650 10.812387 2.835591 3 9 0 2.412571 9.468967 0.000330 4 8 0 1.072974 8.393339 4.471662 5 7 0 1.117160 11.170045 5.084206 6 7 0 2.152230 10.906950 5.913840 7 7 0 2.698796 12.551892 4.461725 8 7 0 -0.511433 7.358152 6.486299 9 7 0 3.789854 4.281597 11.978366 10 6 0 3.071503 11.760142 5.502063 11 6 0 1.463156 12.146053 4.227221 12 6 0 -0.104828 10.396201 5.145476 13 6 0 -0.064422 9.169029 4.193657 14 6 0 -1.365226 8.319597 4.372331 15 6 0 -1.373979 7.104446 3.433637 16 6 0 -1.499460 7.859386 5.800509 17 6 0 -2.209280 7.235643 8.040660 18 6 0 -0.890985 7.007018 7.765391 19 6 0 2.997834 4.743943 11.268272 20 6 0 0.109631 6.428788 8.681406 21 6 0 -0.108384 6.398318 10.064255 22 6 0 0.832847 5.843423 10.916351 23 6 0 2.017461 5.315885 10.389526 24 6 0 2.251169 5.348541 9.010418 25 6 0 1.300473 5.902271 8.167279 26 6 0 0.062712 9.652288 2.751567 27 6 0 1.188273 9.325214 1.997457 28 6 0 1.313691 9.799340 0.701871 29 6 0 0.353492 10.599943 0.105947 30 6 0 -0.775091 10.932375 0.846883 31 6 0 -0.898903 10.457663 2.141350 32 1 0 4.042827 11.817616 5.972646 33 1 0 0.793102 12.525548 3.469304 34 1 0 0.904093 7.945987 5.320552 35 1 0 -2.219741 8.957301 4.136044 36 1 0 -2.757811 7.022055 8.945879 37 1 0 -1.011506 6.825493 10.485922 38 1 0 0.658288 5.825317 11.985910 39 1 0 3.169801 4.939928 8.605245 40 1 0 1.475223 5.923843 7.098112 41 1 0 1.961475 8.705097 2.430523 42 1 0 0.486068 10.953396 -0.909305 43 1 0 -1.558329 11.555666 0.432434 44 1 0 -0.946300 11.045096 4.901045 45 1 0 -0.209961 10.061539 6.177815 46 1 0 -0.494949 6.482315 3.614745 47 1 0 -2.270714 6.503279 3.600017 48 1 0 -1.365216 7.426905 2.390079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904428 0.000000 3 F 8.728015 5.419686 0.000000 4 O 4.649040 4.244126 4.790022 0.000000 5 N 5.472039 3.865537 5.515211 2.843810 0.000000 6 N 5.994235 5.175021 6.091402 3.092396 1.352361 7 N 7.660753 5.273653 5.430506 4.465082 2.190561 8 N 2.553179 5.243575 7.421128 2.764186 4.375923 9 N 9.348813 12.642824 13.125512 8.979892 10.105615 10 C 7.269486 5.813428 5.996060 4.048605 2.083813 11 C 6.607100 3.969238 5.092621 3.780854 1.344146 12 C 4.096454 3.020878 5.802550 2.419235 1.447703 13 C 4.035575 2.883958 4.879493 1.404512 2.488630 14 C 2.848929 2.997832 5.891282 2.441337 3.846305 15 C 3.717675 3.808773 5.631743 2.954035 5.045715 16 C 1.733225 4.215234 7.178915 2.944208 4.280216 17 C 1.717991 6.318774 9.539190 4.985097 5.940146 18 C 2.539590 6.326806 8.790384 4.077704 5.343425 19 C 8.191552 11.531738 12.232535 7.950917 9.114515 20 C 3.986050 7.607111 9.481946 4.744410 6.036097 21 C 4.704278 8.679920 10.819736 6.054157 7.005157 22 C 6.078593 9.902123 11.610324 6.934966 7.903648 23 C 6.760574 10.171870 11.195517 6.736757 7.951613 24 C 6.292503 9.279608 9.908867 5.590996 7.112737 25 C 4.975483 7.967007 8.980932 4.462596 6.106421 26 C 5.265281 2.373847 3.622810 2.358879 2.976012 27 C 6.429410 3.622386 2.346932 2.646389 3.596731 28 C 7.599797 4.074761 1.344934 4.030646 4.595902 29 C 7.843681 3.614742 2.351610 4.944313 5.068656 30 C 6.923991 2.342241 3.608242 4.795944 4.646720 31 C 5.600110 1.354586 4.065384 3.685117 3.637636 32 H 8.070251 6.888235 6.621363 4.774793 3.125413 33 H 6.765008 3.342921 4.898893 4.261244 2.133146 34 H 4.126508 4.781601 5.735830 0.974299 3.239723 35 H 2.848927 2.275507 6.230911 3.357479 4.114627 36 H 2.453859 7.229557 10.618055 6.047640 6.865401 37 H 4.432324 8.684077 11.342835 6.555495 7.251543 38 H 6.777271 10.756444 12.649420 7.951768 8.741292 39 H 7.114962 9.724728 9.753469 5.780073 7.444825 40 H 4.914970 7.361411 7.989057 3.627458 5.630866 41 H 6.571637 4.511182 2.587050 2.247860 3.718988 42 H 8.877853 4.500863 2.596609 5.987750 6.030538 43 H 7.363398 2.555116 4.506559 5.765365 5.380142 44 H 4.130587 2.333366 6.146805 3.360603 2.075338 45 H 3.542211 3.868117 6.737220 2.709201 2.045975 46 H 4.208244 4.652079 5.517043 2.616238 5.170398 47 H 3.467185 4.384346 6.609555 3.938571 5.954764 48 H 4.613217 3.474393 4.914529 3.348396 5.237519 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.474012 6.432683 0.000000 9 N 9.129929 11.228895 7.624242 0.000000 10 C 1.320060 1.359441 5.760527 9.919031 0.000000 11 C 2.203379 1.321554 5.650348 11.284655 2.088284 12 C 2.438352 3.602059 3.345575 9.962194 3.475136 13 C 3.300446 4.376186 2.955554 9.967153 4.273151 14 C 4.630674 5.868270 2.474308 10.036536 5.726972 15 C 5.748443 6.878891 3.182310 10.375261 6.761376 16 C 4.757661 6.437182 1.302973 8.885006 6.016533 17 C 6.084787 8.072205 2.305152 7.760253 7.402853 18 C 5.281938 7.385551 1.379649 6.862020 6.589093 19 C 8.207780 10.362557 6.481999 1.159868 9.081941 20 C 5.646731 7.874127 2.463317 5.387432 6.877808 21 C 6.531776 8.782658 3.726325 4.831209 7.724923 22 C 7.239144 9.494605 4.871022 3.508713 8.326684 23 C 7.163096 9.378851 5.079502 2.595292 8.156393 24 C 6.363529 8.531075 4.247550 3.509222 7.354600 25 C 5.554304 7.739761 2.868499 4.831975 6.674922 26 C 3.992521 4.275661 4.420512 11.307949 4.589237 27 C 4.332338 4.331945 5.187296 11.481500 4.664514 28 C 5.393937 4.861230 6.538354 12.795945 5.475078 29 C 6.087802 5.318210 7.208759 13.881081 6.152375 30 C 5.851830 5.268569 6.681886 13.747054 6.095259 31 C 4.872673 4.765855 5.351232 12.525778 5.362365 32 H 2.099316 2.151387 6.394681 9.639722 1.080844 33 H 3.231538 2.148782 6.124218 12.220777 3.147867 34 H 3.267589 5.017261 1.925677 8.129074 4.390716 35 H 5.106449 6.100751 3.316518 10.930666 6.141595 36 H 6.956592 8.970022 3.347941 7.718678 8.263791 37 H 6.897206 9.102139 4.065806 5.634878 8.115453 38 H 8.057599 10.296788 5.827825 3.491394 9.115154 39 H 6.624536 8.679436 4.887661 3.492250 7.493646 40 H 5.166449 7.237313 2.525541 5.645473 6.257625 41 H 4.125293 4.412171 4.937495 10.680431 4.472116 42 H 7.023785 6.024891 8.283462 14.883546 6.959953 43 H 6.650931 5.945651 7.440726 14.656865 6.868646 44 H 3.262779 3.968648 4.036792 10.874950 4.124955 45 H 2.522766 4.196152 2.737581 9.113322 3.756315 46 H 5.645422 6.910655 3.002197 9.651572 6.643569 47 H 6.656465 7.875550 3.486617 10.576534 7.732507 48 H 6.074540 6.861006 4.184817 11.331503 6.938722 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346236 1.553558 0.000000 14 C 4.760522 2.549243 1.563826 0.000000 15 C 5.839256 3.921324 2.560288 1.535517 0.000000 16 C 5.443147 2.968080 2.521205 1.506488 2.487521 17 C 7.220889 4.774927 4.810179 3.917144 4.683972 18 C 6.668606 4.355291 4.256146 3.668872 4.359687 19 C 10.330676 8.891747 8.888699 8.909298 9.277189 20 C 7.372849 5.318755 5.261093 4.931377 5.495151 21 C 8.341293 6.338570 6.491741 6.137505 6.787153 22 C 9.212215 7.410130 7.553765 7.333973 7.902612 23 C 9.215880 7.603537 7.587473 7.528047 7.942620 24 C 8.349018 6.779924 6.569572 6.589183 6.879344 25 C 7.384804 5.594781 5.322060 5.229823 5.568239 26 C 3.218332 2.512424 1.526213 2.538100 3.003465 27 C 3.606180 3.567793 2.533167 3.629277 3.682331 28 C 4.237628 4.702559 3.806449 4.778965 4.684930 29 C 4.539461 5.064427 4.351039 5.133811 5.126030 30 C 4.231956 4.383450 3.849070 4.427602 4.658648 31 C 3.575030 3.107910 2.562986 3.125070 3.624882 32 H 3.131946 4.461802 5.200895 6.636580 7.615926 33 H 1.080475 2.854812 3.539245 4.812885 5.838309 34 H 4.375897 2.655583 1.924512 2.487673 3.075428 35 H 4.872390 2.749953 2.166460 1.092105 2.154474 36 H 8.144793 5.732909 5.869196 4.953812 5.683889 37 H 8.579257 6.487864 6.780983 6.303448 7.067101 38 H 10.039759 8.262376 8.510107 8.263330 8.882997 39 H 8.602789 7.243212 6.914305 7.064432 7.216413 40 H 6.852595 5.129457 4.619263 4.608434 4.789588 41 H 3.913646 3.807940 2.725460 3.871197 3.833220 42 H 5.362931 6.109009 5.433896 6.185456 6.093877 43 H 4.886547 5.066536 4.698361 5.102178 5.371645 44 H 2.733428 1.090361 2.190373 2.807736 4.226691 45 H 3.308978 1.090310 2.180513 2.762023 4.198791 46 H 6.023888 4.220644 2.781892 2.169544 1.092036 47 H 6.795297 4.715331 3.510891 2.171494 1.092345 48 H 5.800443 4.242347 2.824881 2.173988 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226552 1.365996 0.000000 19 C 7.734861 6.613629 5.702157 0.000000 20 C 3.596574 2.537502 1.474674 4.227564 0.000000 21 C 4.716921 3.034768 2.503549 3.719570 1.400261 22 C 5.972906 4.411623 3.775460 2.453543 2.420883 23 C 6.316424 5.202690 4.266740 1.435424 2.792140 24 C 5.538508 4.939351 3.764806 2.453763 2.421026 25 C 4.155902 3.756631 2.486859 3.720069 1.399875 26 C 3.866643 6.243126 5.748515 10.258706 6.749528 27 C 4.882189 7.240854 6.554877 10.498122 7.363961 28 C 6.137862 8.534733 7.908917 11.833943 8.745475 29 C 6.585752 8.991440 8.551311 12.879549 9.539208 30 C 5.874214 8.214204 7.955352 12.693975 9.079910 31 C 4.527821 6.848383 6.598246 11.451282 7.747341 32 H 6.812794 8.022469 7.120273 8.897894 7.200477 33 H 5.697669 7.608856 7.193517 11.235574 8.050069 34 H 2.452535 4.194838 3.175091 7.071931 3.772055 35 H 2.120063 4.267346 4.329129 9.790003 5.699093 36 H 3.489688 1.079782 2.208804 6.611410 2.940091 37 H 4.822875 2.753578 2.729242 4.584727 2.161157 38 H 6.859482 5.077102 4.648595 2.675415 3.403667 39 H 6.179950 5.875677 4.633379 2.675761 3.403990 40 H 3.778735 4.023030 2.686534 4.593555 2.150960 41 H 4.904091 7.143397 6.283376 9.740153 6.905392 42 H 7.650936 10.059247 9.629150 13.898189 10.611103 43 H 6.517836 8.773337 8.654930 13.585786 9.854567 44 H 3.356154 5.095511 4.951122 9.787865 6.059407 45 H 2.579660 3.931050 3.509172 8.029914 4.423458 46 H 2.771810 4.805742 4.202383 8.590573 5.102884 47 H 2.697411 4.501048 4.416758 9.468632 5.611782 48 H 3.440363 5.716475 5.412503 10.249722 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399697 0.000000 24 C 2.789282 2.426753 1.399152 0.000000 25 C 2.414427 2.789182 2.407551 1.386118 0.000000 26 C 8.005810 9.042359 8.997991 7.904732 6.702583 27 C 8.678783 9.581017 9.337510 8.131746 7.056617 28 C 10.061982 10.964310 10.698005 9.472086 8.421380 29 C 10.818267 11.820284 11.680842 10.510376 9.378165 30 C 10.293791 11.396363 11.419516 10.343150 9.121300 31 C 8.937317 10.064334 10.147683 9.121961 7.867698 32 H 7.958807 8.392566 8.116861 7.367973 6.879551 33 H 9.047044 10.005543 10.068156 9.183645 8.136104 34 H 5.091474 5.978195 5.818206 4.709187 3.526719 35 H 6.793373 8.061458 8.385692 7.534700 6.162465 36 H 2.942665 4.262013 5.272414 5.281542 4.281331 37 H 1.084394 2.133394 3.385683 3.873441 3.402012 38 H 2.146828 1.083860 2.157617 3.408539 3.873017 39 H 3.873255 3.408647 2.157056 1.083981 2.147628 40 H 3.395724 3.872734 3.390729 2.142423 1.083569 41 H 8.238896 9.026198 8.650758 7.392253 6.418966 42 H 11.896265 12.887134 12.719680 11.529565 10.419285 43 H 11.021459 12.176205 12.282704 11.252666 9.998073 44 H 6.996670 8.149029 8.469425 7.717609 6.493452 45 H 5.341716 6.429127 6.724667 6.024379 4.851689 46 H 6.461630 7.448804 7.319182 6.159536 4.928038 47 H 6.817116 7.974726 8.117622 7.145157 5.828762 48 H 7.844144 8.946296 8.938124 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405790 1.385304 0.000000 29 C 2.825228 2.428910 1.384945 0.000000 30 C 2.443023 2.785962 2.380716 1.390395 0.000000 31 C 1.394883 2.378959 2.720488 2.394077 1.384314 32 H 5.559254 5.492056 6.269186 7.036482 7.090095 33 H 3.050284 3.544662 3.919426 3.900434 3.445943 34 H 3.196728 3.609154 4.993486 5.876968 5.634882 35 H 2.758510 4.040232 4.998771 5.055837 4.099574 36 H 7.296779 8.316050 9.604900 10.031246 9.209534 37 H 8.304514 9.118205 10.487037 11.128952 10.480145 38 H 10.013665 10.597139 11.981316 12.807165 12.337526 39 H 8.131782 8.174354 9.461625 10.592707 10.567109 40 H 5.898215 6.137455 7.480472 8.486140 8.320287 41 H 2.146053 1.081635 2.145980 3.402897 3.867491 42 H 3.908209 3.404898 2.147718 1.083162 2.162212 43 H 3.410132 3.868854 3.377243 2.162189 1.083384 44 H 2.752867 3.993147 4.928745 4.988045 4.059342 45 H 3.461359 4.469074 5.690010 6.121678 5.431074 46 H 3.332385 3.678442 4.770604 5.475982 5.248102 47 H 4.010113 4.743006 5.666676 5.989795 5.425267 48 H 2.668705 3.205938 3.956644 4.270760 3.875309 31 32 33 34 35 31 C 0.000000 32 H 6.399140 0.000000 33 H 2.983704 4.162764 0.000000 34 H 4.434708 5.026568 4.940831 0.000000 35 H 2.823916 7.125607 4.717431 3.490581 0.000000 36 H 7.846054 8.836639 8.537581 5.235092 5.212410 37 H 9.101495 8.416486 9.218469 5.621927 6.806276 38 H 10.990852 9.139042 10.837151 6.998903 8.928201 39 H 9.422404 7.415885 9.464049 4.995902 8.072188 40 H 7.124709 6.526547 7.564128 2.752267 5.623919 41 H 3.367027 5.154264 4.127954 3.169633 4.522718 42 H 3.386796 7.794784 4.662418 6.930395 6.063113 43 H 2.135614 7.882609 3.961373 6.556448 4.572274 44 H 2.821922 5.161057 2.695764 3.633788 2.562376 45 H 4.113952 4.605660 3.796512 2.539995 3.070405 46 H 4.258810 7.390301 6.180687 2.647534 3.061407 47 H 4.432463 8.586754 6.758090 3.888579 2.512398 48 H 3.076493 7.833267 5.640853 3.742577 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336653 0.000000 38 H 4.726912 2.457341 0.000000 39 H 6.291889 4.957381 4.303546 0.000000 40 H 4.747513 4.298144 4.956577 2.472071 0.000000 41 H 8.219133 8.789822 10.064633 7.332376 5.455107 42 H 11.095172 12.212023 13.878523 11.571123 9.507552 43 H 9.719627 11.124126 13.085606 11.529009 9.238567 44 H 5.985575 7.000010 8.945172 8.242358 6.076027 45 H 4.836546 5.447408 7.241091 6.598948 4.561503 46 H 5.816602 6.899106 8.475730 6.380787 4.040707 47 H 5.393017 7.007504 8.908528 7.556162 5.157950 48 H 6.714294 8.125852 9.936781 8.085773 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950467 2.518442 0.000000 44 H 4.475962 5.985003 4.539135 0.000000 45 H 4.538421 7.176847 6.087686 1.771926 0.000000 46 H 3.518119 6.435836 6.082497 4.762064 4.411506 47 H 4.911939 6.909224 6.005638 4.906613 4.853139 48 H 3.564027 5.171975 4.573438 4.423997 4.756349 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774661 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729718 0.0655477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4712278021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4287713980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000179 -0.000015 -0.000002 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3408 3294. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000445 0.000001827 0.000000467 2 9 -0.000000938 0.000002715 0.000001872 3 9 -0.000002665 -0.000000533 -0.000000516 4 8 -0.000000244 0.000000319 0.000003545 5 7 -0.000003511 -0.000002586 0.000001567 6 7 0.000004245 -0.000002467 0.000002074 7 7 0.000001349 -0.000001378 0.000000920 8 7 -0.000004391 0.000000555 -0.000002925 9 7 -0.000000102 -0.000003463 -0.000002002 10 6 0.000000042 -0.000000404 -0.000003802 11 6 0.000005964 0.000000235 -0.000000617 12 6 0.000004393 -0.000002075 -0.000001298 13 6 -0.000002436 0.000003449 -0.000001461 14 6 -0.000001699 -0.000000024 0.000001174 15 6 -0.000003122 0.000001759 0.000000519 16 6 0.000000058 0.000004943 -0.000000001 17 6 0.000001081 0.000002038 0.000000520 18 6 0.000000368 -0.000001174 0.000005000 19 6 0.000000468 -0.000002145 -0.000000884 20 6 0.000000580 -0.000000666 0.000000890 21 6 0.000001400 0.000000030 -0.000003334 22 6 -0.000000844 -0.000000566 -0.000001392 23 6 0.000001458 -0.000002962 0.000000521 24 6 -0.000002131 -0.000000965 -0.000002200 25 6 -0.000002188 -0.000000755 -0.000000333 26 6 -0.000000137 0.000000230 -0.000000729 27 6 0.000000397 -0.000000048 -0.000001332 28 6 -0.000001778 0.000000983 0.000000335 29 6 -0.000000791 -0.000000172 -0.000000411 30 6 0.000001003 0.000001363 -0.000000074 31 6 0.000000717 0.000003148 -0.000000692 32 1 0.000001422 -0.000002900 -0.000001799 33 1 0.000002207 0.000000549 -0.000000145 34 1 0.000004386 -0.000002739 0.000001713 35 1 -0.000000369 0.000000429 0.000002391 36 1 0.000001516 0.000000741 0.000000569 37 1 0.000001062 0.000000076 -0.000000038 38 1 0.000001461 -0.000001499 -0.000000491 39 1 -0.000000715 -0.000002117 -0.000001157 40 1 -0.000001254 -0.000000402 -0.000000876 41 1 -0.000001391 -0.000000158 -0.000000344 42 1 -0.000000954 0.000000574 0.000000986 43 1 -0.000000547 0.000002087 0.000001612 44 1 0.000000544 0.000000875 -0.000000302 45 1 0.000001234 0.000000351 0.000001302 46 1 -0.000001539 0.000000489 -0.000000453 47 1 -0.000001652 0.000001716 0.000000530 48 1 -0.000001514 0.000000716 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009680 RMS 0.000001175 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 7.47D-10 DEPred=-2.32D-11 R=-3.22D+01 Trust test=-3.22D+01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00026 0.00141 0.00252 0.00375 0.00432 Eigenvalues --- 0.00625 0.00814 0.00938 0.01077 0.01459 Eigenvalues --- 0.01561 0.01815 0.01831 0.01953 0.02037 Eigenvalues --- 0.02077 0.02140 0.02145 0.02160 0.02166 Eigenvalues --- 0.02199 0.02217 0.02233 0.02238 0.02287 Eigenvalues --- 0.02310 0.02350 0.02392 0.02462 0.02602 Eigenvalues --- 0.02703 0.02841 0.03549 0.04260 0.04513 Eigenvalues --- 0.04826 0.04949 0.05192 0.05483 0.05533 Eigenvalues --- 0.05641 0.05806 0.06446 0.06568 0.06960 Eigenvalues --- 0.07710 0.08090 0.08731 0.09071 0.12002 Eigenvalues --- 0.12996 0.13646 0.14260 0.14687 0.14801 Eigenvalues --- 0.15201 0.15465 0.15750 0.15836 0.15940 Eigenvalues --- 0.15976 0.16015 0.16047 0.16080 0.17469 Eigenvalues --- 0.18388 0.18895 0.19596 0.20615 0.21539 Eigenvalues --- 0.21804 0.22009 0.22447 0.22635 0.22884 Eigenvalues --- 0.23547 0.23691 0.23851 0.24421 0.24592 Eigenvalues --- 0.24940 0.25412 0.25811 0.26636 0.27086 Eigenvalues --- 0.27652 0.29200 0.30053 0.30261 0.31767 Eigenvalues --- 0.32506 0.32721 0.33668 0.34429 0.34456 Eigenvalues --- 0.34612 0.34693 0.34967 0.35120 0.35300 Eigenvalues --- 0.35456 0.35505 0.35552 0.35599 0.35617 Eigenvalues --- 0.35740 0.35864 0.36074 0.36340 0.36989 Eigenvalues --- 0.37595 0.38364 0.39315 0.41565 0.41887 Eigenvalues --- 0.42166 0.43587 0.44199 0.44692 0.45393 Eigenvalues --- 0.45926 0.46261 0.47073 0.47596 0.47821 Eigenvalues --- 0.48186 0.48663 0.48984 0.49863 0.50455 Eigenvalues --- 0.51789 0.52265 0.53302 0.55496 0.59359 Eigenvalues --- 0.61823 0.64563 1.26589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-6.47425909D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01930 0.82543 0.01828 -0.00368 0.14067 Iteration 1 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65414 0.00001 0.00001 0.00000 0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54007 0.00000 0.00001 0.00000 0.00001 2.54007 R9 2.73576 0.00000 -0.00001 0.00000 -0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 -0.00001 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 -0.00001 0.00000 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86050 0.00001 0.00004 0.00000 0.00004 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00890 0.00000 0.00001 0.00000 0.00001 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93138 0.00000 0.00000 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91351 0.00000 -0.00002 0.00000 -0.00001 1.91350 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92526 0.00000 0.00001 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89671 0.00000 -0.00001 0.00000 -0.00001 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14644 0.00000 0.00001 0.00000 0.00001 2.14645 A41 2.15186 0.00000 -0.00001 0.00000 -0.00001 2.15185 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 -0.00001 0.00000 -0.00001 2.09604 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 -0.00001 0.00000 -0.00001 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00001 0.00000 0.00001 2.11826 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00001 3.14153 A85 3.14185 0.00000 0.00001 0.00000 0.00001 3.14186 D1 0.00026 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12763 0.00000 -0.00003 0.00000 -0.00003 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00001 0.00000 0.00001 -3.11312 D5 1.26512 0.00000 -0.00001 -0.00001 -0.00001 1.26510 D6 -0.84827 0.00000 -0.00001 -0.00001 -0.00002 -0.84828 D7 -2.94933 0.00000 -0.00001 -0.00001 -0.00002 -2.94935 D8 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D9 3.08674 0.00000 -0.00003 0.00000 -0.00003 3.08672 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08139 0.00000 0.00003 -0.00001 0.00002 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0.00000 -0.00008 0.00000 -0.00008 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13763 D71 3.10449 0.00000 -0.00002 0.00000 -0.00002 3.10447 D72 -0.02641 0.00000 -0.00001 0.00000 -0.00001 -0.02642 D73 2.83187 0.00000 0.00007 -0.00001 0.00006 2.83193 D74 -0.30749 0.00000 0.00007 -0.00002 0.00005 -0.30744 D75 -0.32090 0.00000 0.00007 -0.00002 0.00005 -0.32085 D76 2.82292 0.00000 0.00007 -0.00002 0.00005 2.82297 D77 3.13263 0.00000 0.00000 0.00000 -0.00001 3.13263 D78 -0.02748 0.00000 0.00000 0.00000 0.00000 -0.02748 D79 -0.01118 0.00000 -0.00001 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14063 0.00000 0.00001 0.00000 0.00001 -3.14062 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00001 0.00000 0.00000 3.13921 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 -0.00001 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 -0.00001 0.00000 -0.00001 0.00323 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D97 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10967 0.00000 -0.00001 0.00000 -0.00001 -3.10968 D102 0.02726 0.00000 -0.00001 0.00000 -0.00001 0.02725 D103 0.00179 0.00000 -0.00001 0.00000 -0.00002 0.00177 D104 3.13872 0.00000 -0.00001 0.00000 -0.00001 3.13870 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00001 0.00000 0.00001 3.10876 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13913 0.00000 0.00001 0.00000 0.00001 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00223 0.00000 0.00001 0.00000 0.00001 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13173 0.00000 0.00002 0.00000 0.00002 3.13175 D122 0.00070 0.00000 0.00001 0.00000 0.00000 0.00070 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-9.123229D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927868 6.677468 2 9 0 -2.006619 10.812458 2.835600 3 9 0 2.412515 9.468868 0.000288 4 8 0 1.073001 8.393403 4.471694 5 7 0 1.117126 11.170079 5.084208 6 7 0 2.152185 10.906988 5.913862 7 7 0 2.698791 12.551895 4.461719 8 7 0 -0.511442 7.358170 6.486310 9 7 0 3.789839 4.281499 11.978322 10 6 0 3.071470 11.760160 5.502074 11 6 0 1.463154 12.146062 4.227202 12 6 0 -0.104859 10.396233 5.145459 13 6 0 -0.064421 9.169055 4.193662 14 6 0 -1.365211 8.319592 4.372337 15 6 0 -1.373910 7.104410 3.433685 16 6 0 -1.499457 7.859427 5.800525 17 6 0 -2.209275 7.235706 8.040681 18 6 0 -0.890987 7.007050 7.765409 19 6 0 2.997821 4.743875 11.268245 20 6 0 0.109627 6.428797 8.681410 21 6 0 -0.108397 6.398274 10.064254 22 6 0 0.832827 5.843352 10.916340 23 6 0 2.017452 5.315842 10.389510 24 6 0 2.251168 5.348556 9.010403 25 6 0 1.300475 5.902308 8.167276 26 6 0 0.062712 9.652297 2.751564 27 6 0 1.188254 9.325188 1.997441 28 6 0 1.313660 9.799289 0.701847 29 6 0 0.353475 10.599906 0.105923 30 6 0 -0.775083 10.932389 0.846875 31 6 0 -0.898888 10.457697 2.141351 32 1 0 4.042790 11.817626 5.972665 33 1 0 0.793121 12.525551 3.469263 34 1 0 0.904166 7.946057 5.320596 35 1 0 -2.219741 8.957263 4.136017 36 1 0 -2.757801 7.022119 8.945903 37 1 0 -1.011527 6.825426 10.485926 38 1 0 0.658260 5.825202 11.985896 39 1 0 3.169812 4.939971 8.605227 40 1 0 1.475233 5.923927 7.098112 41 1 0 1.961449 8.705061 2.430508 42 1 0 0.486045 10.953338 -0.909335 43 1 0 -1.558310 11.555700 0.432436 44 1 0 -0.946328 11.045119 4.900989 45 1 0 -0.210019 10.061593 6.177804 46 1 0 -0.494857 6.482317 3.614821 47 1 0 -2.270622 6.503212 3.600072 48 1 0 -1.365141 7.426831 2.390116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727994 5.419684 0.000000 4 O 4.649052 4.244136 4.790031 0.000000 5 N 5.471991 3.865477 5.515287 2.843774 0.000000 6 N 5.994172 5.174967 6.091496 3.092345 1.352365 7 N 7.660709 5.273593 5.430596 4.465014 2.190564 8 N 2.553177 5.243600 7.421122 2.764208 4.375931 9 N 9.348826 12.642852 13.125514 8.979890 10.105678 10 C 7.269425 5.813365 5.996157 4.048533 2.083811 11 C 6.607067 3.969179 5.092686 3.780799 1.344149 12 C 4.096417 3.020825 5.802583 2.419224 1.447700 13 C 4.035567 2.883962 4.879497 1.404517 2.488619 14 C 2.848936 2.997890 5.891253 2.441351 3.846301 15 C 3.717705 3.808890 5.631686 2.954038 5.045706 16 C 1.733226 4.215256 7.178898 2.944225 4.280191 17 C 1.717993 6.318789 9.539176 4.985105 5.940115 18 C 2.539595 6.326830 8.790380 4.077718 5.343423 19 C 8.191564 11.531765 12.232539 7.950918 9.114572 20 C 3.986056 7.607133 9.481941 4.744416 6.036114 21 C 4.704285 8.679959 10.819748 6.054169 7.005204 22 C 6.078601 9.902162 11.610339 6.934977 7.903708 23 C 6.760586 10.171897 11.195519 6.736759 7.951661 24 C 6.292507 9.279611 9.908844 5.590980 7.112749 25 C 4.975485 7.967007 8.980907 4.462581 6.106418 26 C 5.265275 2.373851 3.622808 2.358887 2.976017 27 C 6.429399 3.622389 2.346930 2.646400 3.596778 28 C 7.599782 4.074760 1.344933 4.030655 4.595953 29 C 7.843672 3.614742 2.351606 4.944323 5.068687 30 C 6.923991 2.342241 3.608238 4.795954 4.646713 31 C 5.600113 1.354588 4.065381 3.685126 3.637610 32 H 8.070182 6.888170 6.621461 4.774711 3.125410 33 H 6.764998 3.342868 4.898932 4.261203 2.133151 34 H 4.126563 4.781644 5.735831 0.974299 3.239683 35 H 2.848929 2.275577 6.230874 3.357494 4.114645 36 H 2.453864 7.229574 10.618040 6.047645 6.865371 37 H 4.432330 8.684130 11.342859 6.555517 7.251602 38 H 6.777281 10.756496 12.649447 7.951786 8.741371 39 H 7.114966 9.724717 9.753429 5.780043 7.444820 40 H 4.914967 7.361388 7.989005 3.627420 5.630823 41 H 6.571623 4.511184 2.587051 2.247867 3.719048 42 H 8.877843 4.500863 2.596604 5.987759 6.030572 43 H 7.363398 2.555110 4.506559 5.765373 5.380115 44 H 4.130565 2.333276 6.146809 3.360592 2.075337 45 H 3.542153 3.868061 6.737263 2.709208 2.045973 46 H 4.208281 4.652175 5.516988 2.616230 5.170368 47 H 3.467232 4.384485 6.609488 3.938574 5.954758 48 H 4.613243 3.474539 4.914457 3.348397 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.474003 6.432677 0.000000 9 N 9.129988 11.228943 7.624245 0.000000 10 C 1.320060 1.359439 5.760511 9.919083 0.000000 11 C 2.203382 1.321551 5.650354 11.284710 2.088277 12 C 2.438352 3.602059 3.345597 9.962262 3.475131 13 C 3.300431 4.376163 2.955565 9.967169 4.273124 14 C 4.630657 5.868261 2.474295 10.036520 5.726949 15 C 5.748410 6.878869 3.182258 10.375160 6.761335 16 C 4.757621 6.437153 1.302971 8.885009 6.016491 17 C 6.084735 8.072171 2.305148 7.760265 7.402802 18 C 5.281916 7.385539 1.379650 6.862025 6.589067 19 C 8.207830 10.362596 6.482003 1.159868 9.081982 20 C 5.646730 7.874128 2.463316 5.387437 6.877800 21 C 6.531805 8.782696 3.726329 4.831215 7.724950 22 C 7.239191 9.494656 4.871026 3.508719 8.326728 23 C 7.163134 9.378880 5.079506 2.595293 8.156421 24 C 6.363531 8.531061 4.247542 3.509225 7.354586 25 C 5.554287 7.739732 2.868488 4.831979 6.674890 26 C 3.992527 4.275653 4.420521 11.307963 4.589228 27 C 4.332390 4.331977 5.187298 11.481507 4.664552 28 C 5.393999 4.861283 6.538354 12.795951 5.475135 29 C 6.087842 5.318245 7.208764 13.881093 6.152409 30 C 5.851828 5.268557 6.681899 13.747071 6.095248 31 C 4.872653 4.765822 5.351248 12.525797 5.362333 32 H 2.099312 2.151382 6.394654 9.639768 1.080842 33 H 3.231543 2.148776 6.124237 12.220835 3.147860 34 H 3.267511 5.017180 1.925732 8.129047 4.390618 35 H 5.106456 6.100772 3.316513 10.930671 6.141601 36 H 6.956539 8.969990 3.347933 7.718688 8.263739 37 H 6.897244 9.102196 4.065812 5.634884 8.115494 38 H 8.057664 10.296864 5.827833 3.491398 9.115221 39 H 6.624522 8.679395 4.887650 3.492247 7.493611 40 H 5.166392 7.237239 2.525516 5.645478 6.257549 41 H 4.125363 4.412213 4.937492 10.680433 4.472169 42 H 7.023830 6.024936 8.283464 14.883555 6.959997 43 H 6.650912 5.945623 7.440738 14.656881 6.868617 44 H 3.262786 3.968655 4.036825 10.875039 4.124959 45 H 2.522769 4.196156 2.737613 9.113416 3.756316 46 H 5.645364 6.910601 3.002140 9.651444 6.643496 47 H 6.656432 7.875536 3.486552 10.576402 7.732468 48 H 6.074526 6.861003 4.184773 11.331400 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760523 2.549244 1.563830 0.000000 15 C 5.839251 3.921322 2.560290 1.535517 0.000000 16 C 5.443128 2.968064 2.521202 1.506484 2.487518 17 C 7.220869 4.774915 4.810176 3.917143 4.683961 18 C 6.668608 4.355307 4.256155 3.668869 4.359648 19 C 10.330724 8.891810 8.888716 8.909284 9.277094 20 C 7.372864 5.318788 5.261102 4.931365 5.495084 21 C 8.341343 6.338630 6.491764 6.137504 6.787090 22 C 9.212276 7.410199 7.553790 7.333969 7.902536 23 C 9.215920 7.603594 7.587488 7.528034 7.942532 24 C 8.349016 6.779949 6.569564 6.589151 6.879244 25 C 7.384789 5.594793 5.322047 5.229790 5.568147 26 C 3.218323 2.512421 1.526215 2.538104 3.003482 27 C 3.606207 3.567814 2.533172 3.629261 3.682300 28 C 4.237667 4.702577 3.806452 4.778948 4.684906 29 C 4.539485 5.064433 4.351044 5.133810 5.126047 30 C 4.231939 4.383433 3.849074 4.427622 4.658713 31 C 3.574995 3.107882 2.562990 3.125100 3.624957 32 H 3.131938 4.461796 5.200862 6.636548 7.615869 33 H 1.080476 2.854820 3.539238 4.812902 5.838327 34 H 4.375845 2.655592 1.924543 2.487728 3.075456 35 H 4.872419 2.749970 2.166467 1.092105 2.154475 36 H 8.144777 5.732898 5.869193 4.953812 5.683879 37 H 8.579326 6.487935 6.781017 6.303459 7.067054 38 H 10.039843 8.262460 8.510143 8.263334 8.882927 39 H 8.602763 7.243222 6.914284 7.064391 7.216304 40 H 6.852535 5.129431 4.619223 4.608381 4.789486 41 H 3.913680 3.807972 2.725463 3.871169 3.833153 42 H 5.362960 6.109016 5.433899 6.185453 6.093891 43 H 4.886514 5.066504 4.698361 5.102205 5.371730 44 H 2.733434 1.090361 2.190362 2.807745 4.226700 45 H 3.308982 1.090311 2.180514 2.762018 4.198781 46 H 6.023855 4.220628 2.781887 2.169546 1.092037 47 H 6.795301 4.715333 3.510895 2.171497 1.092344 48 H 5.800455 4.242355 2.824888 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734865 6.613640 5.702161 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034769 2.503545 3.719573 1.400258 22 C 5.972911 4.411626 3.775459 2.453545 2.420883 23 C 6.316427 5.202700 4.266744 1.435425 2.792145 24 C 5.538500 4.939357 3.764804 2.453768 2.421024 25 C 4.155892 3.756636 2.486856 3.720075 1.399873 26 C 3.866642 6.243125 5.748524 10.258720 6.749536 27 C 4.882181 7.240849 6.554881 10.498131 7.363963 28 C 6.137851 8.534724 7.908918 11.833950 8.745476 29 C 6.585748 8.991436 8.551318 12.879562 9.539214 30 C 5.874220 8.214209 7.955365 12.693993 9.079922 31 C 4.527831 6.848390 6.598263 11.451301 7.747356 32 H 6.812744 8.022406 7.120234 8.897926 7.200456 33 H 5.697668 7.608858 7.193536 11.235627 8.050097 34 H 2.452598 4.194875 3.175125 7.071908 3.772061 35 H 2.120057 4.267350 4.329135 9.790008 5.699096 36 H 3.489687 1.079781 2.208798 6.611418 2.940090 37 H 4.822885 2.753571 2.729236 4.584730 2.161152 38 H 6.859491 5.077105 4.648595 2.675413 3.403667 39 H 6.179939 5.875686 4.633378 2.675762 3.403989 40 H 3.778713 4.023033 2.686529 4.593562 2.150955 41 H 4.904077 7.143387 6.283375 9.740157 6.905389 42 H 7.650930 10.059242 9.629154 13.898198 10.611106 43 H 6.517843 8.773340 8.654943 13.585803 9.854578 44 H 3.356151 5.095521 4.951158 9.787948 6.059460 45 H 2.579637 3.931028 3.509194 8.030003 4.423509 46 H 2.771814 4.805732 4.202338 8.590452 5.102802 47 H 2.697408 4.501036 4.416705 9.468508 5.611695 48 H 3.440359 5.716466 5.412469 10.249627 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005834 9.042384 8.998004 7.904721 6.702568 27 C 8.678801 9.581036 9.337518 8.131729 7.056597 28 C 10.061998 10.964329 10.698011 9.472067 8.421358 29 C 10.818290 11.820309 11.680853 10.510362 9.378148 30 C 10.293820 11.396394 11.419533 10.343142 9.121290 31 C 8.937348 10.064365 10.147702 9.121955 7.867690 32 H 7.958821 8.392600 8.116878 7.367947 6.879506 33 H 9.047108 10.005614 10.068203 9.183649 8.136098 34 H 5.091483 5.978194 5.818189 4.709151 3.526692 35 H 6.793393 8.061476 8.385698 7.534682 6.162444 36 H 2.942657 4.262009 5.272421 5.281548 4.281336 37 H 1.084394 2.133393 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872731 3.390733 2.142426 1.083568 41 H 8.238907 9.026212 8.650760 7.392231 6.418942 42 H 11.896286 12.887157 12.719688 11.529547 10.419265 43 H 11.021488 12.176234 12.282720 11.252657 9.998062 44 H 6.996756 8.149123 8.469502 7.717648 6.493478 45 H 5.341790 6.429215 6.724749 6.024432 4.851726 46 H 6.461547 7.448704 7.319069 6.159414 4.927928 47 H 6.817028 7.974622 8.117506 7.145034 5.828651 48 H 7.844088 8.946226 8.938037 7.824649 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559241 5.492087 6.269239 7.036516 7.090082 33 H 3.050275 3.544674 3.919446 3.900443 3.445917 34 H 3.196753 3.609164 4.993496 5.876989 5.634912 35 H 2.758510 4.040211 4.998745 5.055826 4.099587 36 H 7.296778 8.316045 9.604891 10.031244 9.209541 37 H 8.304550 9.118235 10.487066 11.128989 10.480189 38 H 10.013702 10.597170 11.981347 12.807203 12.337569 39 H 8.131756 8.174321 9.461590 10.592676 10.567085 40 H 5.898173 6.137407 7.480424 8.486096 8.320251 41 H 2.146051 1.081635 2.145981 3.402898 3.867491 42 H 3.908209 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868855 3.377243 2.162192 1.083384 44 H 2.752842 3.993143 4.928735 4.988022 4.059294 45 H 3.461362 4.469104 5.690036 6.121686 5.431057 46 H 3.332398 3.678410 4.770582 5.476000 5.248161 47 H 4.010131 4.742973 5.666648 5.989813 5.425342 48 H 2.668728 3.205898 3.956613 4.270783 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399106 0.000000 33 H 2.983666 4.162755 0.000000 34 H 4.434742 5.026450 4.940803 0.000000 35 H 2.823943 7.125605 4.717476 3.490638 0.000000 36 H 7.846062 8.836576 8.537588 5.235123 5.212418 37 H 9.101540 8.416514 9.218554 5.621950 6.806310 38 H 10.990896 9.139100 10.837246 6.998908 8.928230 39 H 9.422384 7.415835 9.464027 4.995849 8.072159 40 H 7.124676 6.526459 7.564077 2.752215 5.623874 41 H 3.367027 5.154311 4.127971 3.169628 4.522688 42 H 3.386795 7.794828 4.662432 6.930412 6.063099 43 H 2.135611 7.882579 3.961332 6.556479 4.572294 44 H 2.821864 5.161061 2.695775 3.633810 2.562402 45 H 4.113927 4.605662 3.796521 2.540020 3.070411 46 H 4.258874 7.390210 6.180676 2.647540 3.061410 47 H 4.432547 8.586697 6.758121 3.888609 2.512407 48 H 3.076594 7.833228 5.640887 3.742601 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726905 2.457345 0.000000 39 H 6.291899 4.957375 4.303539 0.000000 40 H 4.747519 4.298135 4.956574 2.472077 0.000000 41 H 8.219123 8.789845 10.064657 7.332339 5.455056 42 H 11.095168 12.212058 13.878560 11.571088 9.507506 43 H 9.719632 11.124168 13.085649 11.528986 9.238532 44 H 5.985590 7.000113 8.945286 8.242379 6.076011 45 H 4.836525 5.447486 7.241191 6.598989 4.561504 46 H 5.816592 6.899040 8.475634 6.380656 4.040590 47 H 5.393007 7.007434 8.908428 7.556032 5.157837 48 H 6.714286 8.125815 9.936717 8.085658 5.700146 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475970 5.984980 4.539072 0.000000 45 H 4.538466 7.176855 6.087651 1.771928 0.000000 46 H 3.518043 6.435852 6.082576 4.762060 4.411489 47 H 4.911867 6.909239 6.005742 4.906634 4.853129 48 H 3.563945 5.171994 4.573553 4.424013 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729713 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4711839794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4287275459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000170 0.000017 -0.000002 Rot= 1.000000 0.000000 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3044 2543. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3668 3428. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 0.000001634 0.000001546 2 9 0.000000081 0.000001756 0.000001319 3 9 -0.000001803 -0.000000498 -0.000000648 4 8 -0.000000550 -0.000000072 0.000000168 5 7 0.000000712 -0.000000888 0.000000293 6 7 0.000002058 -0.000000897 -0.000000787 7 7 0.000002173 -0.000002135 -0.000000095 8 7 -0.000000462 0.000000743 -0.000000729 9 7 -0.000000347 -0.000002908 -0.000001911 10 6 0.000002751 -0.000001311 -0.000000466 11 6 0.000001675 -0.000000132 0.000000059 12 6 0.000001714 0.000000296 0.000000095 13 6 -0.000000322 -0.000000121 0.000000748 14 6 -0.000000007 0.000001256 0.000000886 15 6 -0.000001880 0.000001092 0.000000351 16 6 -0.000000026 0.000001500 0.000000639 17 6 0.000000282 0.000001319 0.000000963 18 6 -0.000000381 0.000000207 0.000000903 19 6 0.000000246 -0.000002772 -0.000001907 20 6 -0.000000339 -0.000000285 -0.000000128 21 6 0.000000808 -0.000000487 0.000000019 22 6 -0.000000154 -0.000000600 -0.000000850 23 6 0.000000133 -0.000001756 -0.000000893 24 6 -0.000000818 -0.000001469 -0.000001691 25 6 -0.000000174 -0.000001267 -0.000000497 26 6 -0.000000286 0.000000737 0.000000143 27 6 -0.000000685 -0.000000272 -0.000000262 28 6 -0.000000980 -0.000000023 -0.000000549 29 6 -0.000000873 0.000000964 0.000000481 30 6 -0.000000246 0.000001283 0.000000637 31 6 -0.000000036 0.000001156 0.000000327 32 1 0.000002345 -0.000002497 -0.000000983 33 1 0.000001690 0.000000090 0.000000327 34 1 -0.000000682 -0.000000382 -0.000000480 35 1 -0.000000296 0.000001861 0.000001054 36 1 0.000000364 0.000001477 0.000001047 37 1 0.000000862 0.000000193 0.000000467 38 1 0.000000799 -0.000001088 -0.000000438 39 1 -0.000000962 -0.000002304 -0.000001682 40 1 -0.000000854 -0.000000986 -0.000000926 41 1 -0.000001207 -0.000000511 -0.000000624 42 1 -0.000000958 0.000000758 0.000000252 43 1 -0.000000134 0.000001859 0.000001208 44 1 0.000001079 0.000000989 0.000000960 45 1 0.000001229 0.000000113 0.000000465 46 1 -0.000002125 0.000000987 0.000000130 47 1 -0.000001942 0.000001922 0.000000740 48 1 -0.000001868 0.000001470 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002908 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000685 RMS 0.000000201 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -7.24D-10 DEPred=-9.12D-10 R= 7.93D-01 Trust test= 7.93D-01 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00229 0.00327 0.00362 0.00641 Eigenvalues --- 0.00800 0.00973 0.01050 0.01534 0.01556 Eigenvalues --- 0.01766 0.01848 0.01898 0.02014 0.02056 Eigenvalues --- 0.02128 0.02149 0.02152 0.02177 0.02190 Eigenvalues --- 0.02207 0.02225 0.02237 0.02246 0.02293 Eigenvalues --- 0.02307 0.02363 0.02453 0.02603 0.02716 Eigenvalues --- 0.02786 0.03272 0.03879 0.04284 0.04714 Eigenvalues --- 0.04942 0.05187 0.05389 0.05517 0.05617 Eigenvalues --- 0.05778 0.05859 0.06090 0.06719 0.07444 Eigenvalues --- 0.07866 0.08523 0.08866 0.09151 0.11218 Eigenvalues --- 0.13573 0.13822 0.14392 0.14722 0.15010 Eigenvalues --- 0.15417 0.15638 0.15842 0.15939 0.15965 Eigenvalues --- 0.15998 0.16012 0.16060 0.16317 0.17750 Eigenvalues --- 0.18529 0.18838 0.20384 0.20821 0.21365 Eigenvalues --- 0.21987 0.22338 0.22581 0.22798 0.23031 Eigenvalues --- 0.23577 0.23912 0.24370 0.24557 0.24740 Eigenvalues --- 0.25096 0.25388 0.25843 0.26954 0.27774 Eigenvalues --- 0.28180 0.29254 0.30037 0.30438 0.31908 Eigenvalues --- 0.32197 0.33059 0.33399 0.34452 0.34510 Eigenvalues --- 0.34653 0.34832 0.35124 0.35271 0.35291 Eigenvalues --- 0.35497 0.35535 0.35601 0.35622 0.35676 Eigenvalues --- 0.35830 0.35930 0.36342 0.36650 0.37361 Eigenvalues --- 0.37991 0.39081 0.40073 0.41921 0.42285 Eigenvalues --- 0.43433 0.44156 0.44844 0.45272 0.45546 Eigenvalues --- 0.46027 0.46529 0.47117 0.47602 0.47816 Eigenvalues --- 0.48315 0.48697 0.49636 0.49751 0.51687 Eigenvalues --- 0.52045 0.53026 0.54256 0.55911 0.58578 Eigenvalues --- 0.63947 0.65157 1.26662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-1.95793123D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21692 0.02092 0.80650 0.00117 -0.04550 Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.659546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927859 6.677464 2 9 0 -2.006633 10.812444 2.835595 3 9 0 2.412516 9.468889 0.000290 4 8 0 1.072993 8.393398 4.471692 5 7 0 1.117131 11.170064 5.084223 6 7 0 2.152182 10.906955 5.913882 7 7 0 2.698822 12.551855 4.461745 8 7 0 -0.511448 7.358172 6.486304 9 7 0 3.789851 4.281535 11.978320 10 6 0 3.071484 11.760113 5.502101 11 6 0 1.463179 12.146042 4.227220 12 6 0 -0.104862 10.396230 5.145460 13 6 0 -0.064427 9.169053 4.193660 14 6 0 -1.365218 8.319592 4.372333 15 6 0 -1.373917 7.104411 3.433678 16 6 0 -1.499465 7.859425 5.800520 17 6 0 -2.209280 7.235699 8.040677 18 6 0 -0.890991 7.007048 7.765404 19 6 0 2.997834 4.743907 11.268239 20 6 0 0.109626 6.428803 8.681405 21 6 0 -0.108400 6.398277 10.064248 22 6 0 0.832829 5.843363 10.916334 23 6 0 2.017461 5.315867 10.389505 24 6 0 2.251179 5.348585 9.010398 25 6 0 1.300481 5.902328 8.167271 26 6 0 0.062707 9.652299 2.751562 27 6 0 1.188253 9.325197 1.997442 28 6 0 1.313658 9.799300 0.701847 29 6 0 0.353468 10.599912 0.105922 30 6 0 -0.775093 10.932385 0.846872 31 6 0 -0.898897 10.457692 2.141347 32 1 0 4.042802 11.817563 5.972697 33 1 0 0.793157 12.525544 3.469278 34 1 0 0.904153 7.946049 5.320591 35 1 0 -2.219748 8.957264 4.136014 36 1 0 -2.757806 7.022110 8.945898 37 1 0 -1.011534 6.825419 10.485921 38 1 0 0.658260 5.825209 11.985890 39 1 0 3.169828 4.940011 8.605222 40 1 0 1.475241 5.923951 7.098107 41 1 0 1.961451 8.705076 2.430510 42 1 0 0.486039 10.953344 -0.909336 43 1 0 -1.558325 11.555690 0.432432 44 1 0 -0.946323 11.045124 4.900985 45 1 0 -0.210035 10.061587 6.177803 46 1 0 -0.494865 6.482319 3.614814 47 1 0 -2.270630 6.503214 3.600063 48 1 0 -1.365148 7.426834 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649051 4.244136 4.790034 0.000000 5 N 5.471992 3.865505 5.515287 2.843767 0.000000 6 N 5.994162 5.174991 6.091501 3.092334 1.352365 7 N 7.660711 5.273635 5.430583 4.464995 2.190564 8 N 2.553176 5.243592 7.421123 2.764202 4.375914 9 N 9.348824 12.642841 13.125505 8.979878 10.105633 10 C 7.269419 5.813399 5.996154 4.048515 2.083813 11 C 6.607075 3.969220 5.092674 3.780787 1.344149 12 C 4.096422 3.020836 5.802579 2.419223 1.447700 13 C 4.035569 2.883962 4.879498 1.404516 2.488619 14 C 2.848938 2.997880 5.891257 2.441350 3.846301 15 C 3.717705 3.808876 5.631694 2.954036 5.045706 16 C 1.733227 4.215249 7.178902 2.944223 4.280185 17 C 1.717993 6.318785 9.539180 4.985102 5.940106 18 C 2.539595 6.326825 8.790382 4.077713 5.343405 19 C 8.191563 11.531753 12.232527 7.950903 9.114526 20 C 3.986055 7.607125 9.481939 4.744407 6.036086 21 C 4.704284 8.679953 10.819746 6.054163 7.005178 22 C 6.078599 9.902154 11.610334 6.934968 7.903675 23 C 6.760584 10.171885 11.195510 6.736745 7.951618 24 C 6.292506 9.279597 9.908833 5.590963 7.112702 25 C 4.975485 7.966995 8.980899 4.462566 6.106377 26 C 5.265278 2.373851 3.622808 2.358888 2.976025 27 C 6.429404 3.622389 2.346930 2.646402 3.596778 28 C 7.599787 4.074760 1.344933 4.030658 4.595959 29 C 7.843675 3.614742 2.351606 4.944326 5.068702 30 C 6.923992 2.342241 3.608238 4.795956 4.646735 31 C 5.600114 1.354588 4.065380 3.685128 3.637632 32 H 8.070170 6.888203 6.621461 4.774693 3.125411 33 H 6.765014 3.342917 4.898913 4.261193 2.133151 34 H 4.126558 4.781642 5.735835 0.974299 3.239676 35 H 2.848932 2.275566 6.230878 3.357494 4.114650 36 H 2.453863 7.229571 10.618044 6.047642 6.865361 37 H 4.432329 8.684128 11.342861 6.555514 7.251585 38 H 6.777279 10.756489 12.649443 7.951778 8.741340 39 H 7.114966 9.724701 9.753415 5.780024 7.444766 40 H 4.914967 7.361373 7.988997 3.627400 5.630778 41 H 6.571629 4.511184 2.587052 2.247871 3.719037 42 H 8.877845 4.500863 2.596603 5.987762 6.030588 43 H 7.363396 2.555110 4.506558 5.765374 5.380143 44 H 4.130583 2.333288 6.146798 3.360592 2.075338 45 H 3.542149 3.868062 6.737264 2.709212 2.045973 46 H 4.208279 4.652162 5.516996 2.616227 5.170362 47 H 3.467231 4.384469 6.609497 3.938572 5.954758 48 H 4.613244 3.474524 4.914465 3.348397 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473975 6.432653 0.000000 9 N 9.129926 11.228866 7.624244 0.000000 10 C 1.320060 1.359439 5.760481 9.919001 0.000000 11 C 2.203382 1.321551 5.650338 11.284654 2.088278 12 C 2.438352 3.602059 3.345590 9.962241 3.475132 13 C 3.300428 4.376159 2.955560 9.967157 4.273119 14 C 4.630651 5.868259 2.474294 10.036517 5.726943 15 C 5.748403 6.878864 3.182260 10.375165 6.761326 16 C 4.757606 6.437144 1.302971 8.885008 6.016477 17 C 6.084713 8.072158 2.305148 7.760264 7.402781 18 C 5.281885 7.385513 1.379651 6.862023 6.589034 19 C 8.207766 10.362520 6.482001 1.159868 9.081901 20 C 5.646686 7.874086 2.463316 5.387436 6.877750 21 C 6.531764 8.782656 3.726329 4.831214 7.724903 22 C 7.239142 9.494604 4.871025 3.508718 8.326669 23 C 7.163073 9.378812 5.079504 2.595292 8.156347 24 C 6.363465 8.530986 4.247540 3.509226 7.354505 25 C 5.554228 7.739670 2.868486 4.831980 6.674821 26 C 3.992535 4.275658 4.420517 11.307951 4.589235 27 C 4.332392 4.331966 5.187298 11.481497 4.664548 28 C 5.394009 4.861282 6.538353 12.795941 5.475142 29 C 6.087861 5.318266 7.208761 13.881082 6.152432 30 C 5.851853 5.268593 6.681894 13.747060 6.095280 31 C 4.872673 4.765852 5.351243 12.525786 5.362359 32 H 2.099312 2.151382 6.394620 9.639669 1.080842 33 H 3.231543 2.148777 6.124229 12.220787 3.147861 34 H 3.267497 5.017161 1.925724 8.129039 4.390598 35 H 5.106455 6.100780 3.316512 10.930667 6.141603 36 H 6.956517 8.969977 3.347934 7.718688 8.263718 37 H 6.897215 9.102170 4.065814 5.634882 8.115460 38 H 8.057619 10.296815 5.827832 3.491396 9.115166 39 H 6.624449 8.679309 4.887648 3.492250 7.493518 40 H 5.166330 7.237172 2.525514 5.645478 6.257476 41 H 4.125353 4.412181 4.937494 10.680423 4.472147 42 H 7.023852 6.024961 8.283462 14.883544 6.960023 43 H 6.650941 5.945671 7.440731 14.656870 6.868658 44 H 3.262788 3.968658 4.036827 10.875024 4.124963 45 H 2.522770 4.196157 2.737604 9.113401 3.756318 46 H 5.645351 6.910586 3.002141 9.651449 6.643479 47 H 6.656423 7.875532 3.486555 10.576411 7.732459 48 H 6.074523 6.861003 4.184774 11.331404 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346218 1.553552 0.000000 14 C 4.760526 2.549245 1.563830 0.000000 15 C 5.839252 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968064 2.521201 1.506484 2.487518 17 C 7.220864 4.774915 4.810176 3.917144 4.683963 18 C 6.668592 4.355302 4.256152 3.668869 4.359651 19 C 10.330669 8.891788 8.888703 8.909280 9.277098 20 C 7.372835 5.318777 5.261095 4.931364 5.495088 21 C 8.341316 6.338621 6.491759 6.137503 6.787092 22 C 9.212239 7.410185 7.553782 7.333967 7.902539 23 C 9.215871 7.603575 7.587476 7.528031 7.942536 24 C 8.348962 6.779926 6.569549 6.589147 6.879249 25 C 7.384744 5.594773 5.322035 5.229787 5.568152 26 C 3.218329 2.512421 1.526216 2.538104 3.003482 27 C 3.606198 3.567811 2.533173 3.629265 3.682307 28 C 4.237666 4.702576 3.806453 4.778951 4.684910 29 C 4.539502 5.064435 4.351045 5.133809 5.126045 30 C 4.231971 4.383439 3.849075 4.427619 4.658705 31 C 3.575024 3.107888 2.562990 3.125096 3.624949 32 H 3.131939 4.461796 5.200857 6.636539 7.615857 33 H 1.080476 2.854821 3.539239 4.812912 5.838335 34 H 4.375833 2.655592 1.924541 2.487724 3.075451 35 H 4.872430 2.749973 2.166468 1.092105 2.154476 36 H 8.144772 5.732898 5.869192 4.953813 5.683880 37 H 8.579310 6.487932 6.781016 6.303460 7.067057 38 H 10.039809 8.262449 8.510136 8.263332 8.882929 39 H 8.602699 7.243194 6.914266 7.064387 7.216309 40 H 6.852485 5.129409 4.619207 4.608378 4.789492 41 H 3.913655 3.807966 2.725464 3.871175 3.833165 42 H 5.362979 6.109017 5.433900 6.185452 6.093889 43 H 4.886555 5.066512 4.698362 5.102199 5.371719 44 H 2.733437 1.090361 2.190363 2.807751 4.226706 45 H 3.308983 1.090311 2.180514 2.762013 4.198778 46 H 6.023848 4.220626 2.781884 2.169545 1.092036 47 H 6.795305 4.715334 3.510895 2.171498 1.092344 48 H 5.800460 4.242357 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716926 3.034768 2.503544 3.719573 1.400258 22 C 5.972910 4.411625 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764803 2.453768 2.421024 25 C 4.155891 3.756637 2.486856 3.720074 1.399873 26 C 3.866642 6.243125 5.748522 10.258707 6.749530 27 C 4.882184 7.240851 6.554881 10.498119 7.363959 28 C 6.137853 8.534727 7.908918 11.833938 8.745472 29 C 6.585747 8.991437 8.551316 12.879549 9.539209 30 C 5.874217 8.214208 7.955362 12.693980 9.079916 31 C 4.527827 6.848389 6.598259 11.451289 7.747349 32 H 6.812725 8.022378 7.120195 8.897828 7.200396 33 H 5.697672 7.608861 7.193528 11.235580 8.050076 34 H 2.452593 4.194869 3.175118 7.071897 3.772052 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940091 37 H 4.822886 2.753569 2.729236 4.584730 2.161153 38 H 6.859491 5.077103 4.648593 2.675414 3.403666 39 H 6.179937 5.875687 4.633378 2.675761 3.403989 40 H 3.778712 4.023036 2.686530 4.593560 2.150956 41 H 4.904083 7.143391 6.283377 9.740144 6.905386 42 H 7.650929 10.059242 9.629152 13.898186 10.611101 43 H 6.517838 8.773338 8.654938 13.585790 9.854572 44 H 3.356160 5.095532 4.951163 9.787933 6.059457 45 H 2.579630 3.931021 3.509186 8.029987 4.423497 46 H 2.771814 4.805733 4.202340 8.590456 5.102805 47 H 2.697409 4.501039 4.416709 9.468516 5.611701 48 H 3.440360 5.716468 5.412471 10.249630 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042377 8.997993 7.904707 6.702557 27 C 8.678798 9.581030 9.337507 8.131717 7.056587 28 C 10.061995 10.964323 10.698001 9.472055 8.421349 29 C 10.818286 11.820302 11.680842 10.510349 9.378138 30 C 10.293815 11.396386 11.419522 10.343129 9.121279 31 C 8.937343 10.064358 10.147690 9.121942 7.867679 32 H 7.958764 8.392529 8.116788 7.367851 6.879425 33 H 9.047089 10.005586 10.068163 9.183604 8.136062 34 H 5.091477 5.978186 5.818178 4.709137 3.526678 35 H 6.793391 8.061473 8.385694 7.534678 6.162441 36 H 2.942657 4.262009 5.272422 5.281550 4.281339 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238905 9.026206 8.650750 7.392219 6.418933 42 H 11.896282 12.887150 12.719678 11.529535 10.419255 43 H 11.021482 12.176227 12.282709 11.252643 9.998050 44 H 6.996755 8.149118 8.469489 7.717632 6.493466 45 H 5.341781 6.429203 6.724733 6.024413 4.851709 46 H 6.461549 7.448707 7.319073 6.159419 4.927933 47 H 6.817033 7.974627 8.117514 7.145044 5.828661 48 H 7.844090 8.946228 8.938040 7.824651 6.542576 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492085 6.269249 7.036541 7.090116 33 H 3.050280 3.544661 3.919439 3.900455 3.445951 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758510 4.040215 4.998747 5.055825 4.099583 36 H 7.296779 8.316047 9.604893 10.031244 9.209540 37 H 8.304550 9.118236 10.487067 11.128989 10.480187 38 H 10.013696 10.597165 11.981342 12.807198 12.337563 39 H 8.131740 8.174305 9.461575 10.592660 10.567069 40 H 5.898159 6.137396 7.480413 8.486084 8.320238 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993134 4.928726 4.988015 4.059293 45 H 3.461362 4.469105 5.690037 6.121688 5.431059 46 H 3.332396 3.678415 4.770586 5.475999 5.248154 47 H 4.010131 4.742980 5.666653 5.989811 5.425334 48 H 2.668729 3.205905 3.956618 4.270781 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399132 0.000000 33 H 2.983699 4.162756 0.000000 34 H 4.434742 5.026429 4.940795 0.000000 35 H 2.823938 7.125605 4.717494 3.490635 0.000000 36 H 7.846061 8.836547 8.537592 5.235117 5.212419 37 H 9.101538 8.416472 9.218546 5.621947 6.806310 38 H 10.990890 9.139033 10.837221 6.998902 8.928228 39 H 9.422367 7.415726 9.463973 4.995833 8.072154 40 H 7.124662 6.526376 7.564037 2.752196 5.623871 41 H 3.367027 5.154289 4.127945 3.169633 4.522694 42 H 3.386795 7.794859 4.662445 6.930414 6.063099 43 H 2.135611 7.882623 3.961379 6.556478 4.572288 44 H 2.821866 5.161065 2.695778 3.633812 2.562411 45 H 4.113928 4.605664 3.796522 2.540025 3.070404 46 H 4.258866 7.390188 6.180676 2.647534 3.061409 47 H 4.432539 8.586683 6.758132 3.888603 2.512408 48 H 3.076585 7.833222 5.640898 3.742598 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747523 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789846 10.064652 7.332323 5.455045 42 H 11.095168 12.212058 13.878554 11.571072 9.507495 43 H 9.719630 11.124166 13.085643 11.528969 9.238519 44 H 5.985602 7.000119 8.945282 8.242358 6.075996 45 H 4.836518 5.447482 7.241181 6.598967 4.561485 46 H 5.816592 6.899042 8.475636 6.380663 4.040597 47 H 5.393009 7.007437 8.908433 7.556044 5.157849 48 H 6.714288 8.125817 9.936719 8.085662 5.700150 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475960 5.984973 4.539074 0.000000 45 H 4.538466 7.176857 6.087653 1.771928 0.000000 46 H 3.518055 6.435850 6.082565 4.762063 4.411486 47 H 4.911879 6.909237 6.005729 4.906642 4.853124 48 H 3.563957 5.171992 4.573540 4.424018 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319000 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722635326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298071011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000013 -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 9.21D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3640 3466. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2708 2643. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001948 0.000001280 2 9 0.000000301 0.000001879 0.000001267 3 9 -0.000001646 -0.000000619 -0.000000747 4 8 -0.000000477 -0.000000183 -0.000000255 5 7 0.000001627 -0.000000612 0.000000061 6 7 0.000001640 -0.000001279 -0.000000670 7 7 0.000002315 -0.000001297 -0.000000555 8 7 -0.000000529 0.000000295 0.000000280 9 7 -0.000000029 -0.000002995 -0.000001950 10 6 0.000001937 -0.000001638 -0.000000298 11 6 0.000001473 -0.000000666 0.000000204 12 6 0.000001331 0.000000285 0.000000334 13 6 -0.000000129 0.000000422 0.000000424 14 6 -0.000000418 0.000001206 0.000000603 15 6 -0.000001814 0.000001296 0.000000442 16 6 -0.000000174 0.000001260 0.000000727 17 6 0.000000288 0.000001317 0.000000820 18 6 0.000000112 0.000000395 0.000000230 19 6 -0.000000182 -0.000002722 -0.000001582 20 6 -0.000000144 -0.000000220 -0.000000217 21 6 0.000000579 -0.000000429 -0.000000303 22 6 0.000000416 -0.000000892 -0.000000593 23 6 0.000000042 -0.000001737 -0.000001059 24 6 -0.000000710 -0.000001688 -0.000001353 25 6 -0.000000565 -0.000000949 -0.000000671 26 6 -0.000000433 0.000000613 0.000000174 27 6 -0.000000833 -0.000000132 -0.000000251 28 6 -0.000001068 0.000000000 -0.000000193 29 6 -0.000000876 0.000000818 0.000000300 30 6 -0.000000266 0.000001318 0.000000779 31 6 0.000000014 0.000001252 0.000000600 32 1 0.000002369 -0.000002443 -0.000001040 33 1 0.000001800 0.000000027 0.000000342 34 1 -0.000000448 -0.000000335 -0.000000312 35 1 -0.000000233 0.000001859 0.000001098 36 1 0.000000405 0.000001486 0.000001048 37 1 0.000000942 0.000000167 0.000000366 38 1 0.000000911 -0.000001126 -0.000000491 39 1 -0.000001008 -0.000002283 -0.000001608 40 1 -0.000000984 -0.000001007 -0.000000786 41 1 -0.000001149 -0.000000620 -0.000000615 42 1 -0.000000990 0.000000781 0.000000272 43 1 -0.000000092 0.000001904 0.000001218 44 1 0.000001275 0.000000921 0.000000937 45 1 0.000001315 0.000000216 0.000000385 46 1 -0.000002031 0.000000818 0.000000085 47 1 -0.000002021 0.000001899 0.000000749 48 1 -0.000001900 0.000001486 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002995 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000563 RMS 0.000000084 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -2.15D-10 DEPred=-2.66D-11 R= 8.07D+00 Trust test= 8.07D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00000 0.00049 0.00124 0.00348 0.00374 Eigenvalues --- 0.00488 0.00777 0.00900 0.01179 0.01231 Eigenvalues --- 0.01486 0.01750 0.01815 0.01961 0.01999 Eigenvalues --- 0.02073 0.02097 0.02133 0.02140 0.02158 Eigenvalues --- 0.02206 0.02216 0.02226 0.02230 0.02258 Eigenvalues --- 0.02297 0.02382 0.02434 0.02512 0.02575 Eigenvalues --- 0.02658 0.02684 0.03457 0.04141 0.04230 Eigenvalues --- 0.04555 0.04766 0.04992 0.05414 0.05438 Eigenvalues --- 0.05588 0.05626 0.06066 0.06831 0.07087 Eigenvalues --- 0.08016 0.08098 0.08783 0.08974 0.11910 Eigenvalues --- 0.12492 0.13187 0.13663 0.14359 0.14749 Eigenvalues --- 0.14997 0.15193 0.15601 0.15903 0.15955 Eigenvalues --- 0.15986 0.15997 0.16021 0.16362 0.16779 Eigenvalues --- 0.18144 0.18792 0.19094 0.20656 0.21338 Eigenvalues --- 0.21507 0.21908 0.22440 0.22614 0.22875 Eigenvalues --- 0.23516 0.24208 0.24340 0.24518 0.24672 Eigenvalues --- 0.24948 0.25069 0.26093 0.27336 0.27486 Eigenvalues --- 0.27861 0.28571 0.29206 0.30481 0.31322 Eigenvalues --- 0.31857 0.32544 0.33490 0.34157 0.34466 Eigenvalues --- 0.34560 0.34629 0.34728 0.35148 0.35218 Eigenvalues --- 0.35339 0.35508 0.35546 0.35627 0.35673 Eigenvalues --- 0.35788 0.35977 0.36085 0.36503 0.37331 Eigenvalues --- 0.38004 0.38459 0.39945 0.41199 0.42433 Eigenvalues --- 0.42496 0.43081 0.44006 0.44718 0.45687 Eigenvalues --- 0.45805 0.46009 0.46566 0.46886 0.47433 Eigenvalues --- 0.47819 0.48404 0.49784 0.50687 0.51281 Eigenvalues --- 0.52117 0.52397 0.53123 0.55724 0.59279 Eigenvalues --- 0.62679 0.64947 1.25806 Eigenvalue 1 is 5.37D-08 Eigenvector: D18 D19 D17 D15 D16 1 -0.30320 -0.28291 -0.27515 -0.24067 -0.22038 D14 D30 D32 D31 D36 1 -0.21262 -0.21169 -0.21169 -0.20687 -0.17292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-4.28068066D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.13383 -0.12003 0.00894 1.23183 0.01309 Iteration 1 RMS(Cart)= 0.00010751 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 3.27532 0.00000 0.00000 -0.00001 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000804 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-5.424845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927876 6.677469 2 9 0 -2.006604 10.812431 2.835626 3 9 0 2.412549 9.468915 0.000307 4 8 0 1.073002 8.393323 4.471676 5 7 0 1.117147 11.170057 5.084156 6 7 0 2.152336 10.906917 5.913630 7 7 0 2.698661 12.552020 4.461607 8 7 0 -0.511458 7.358150 6.486322 9 7 0 3.789796 4.281495 11.978368 10 6 0 3.071526 11.760183 5.501816 11 6 0 1.463009 12.146159 4.227217 12 6 0 -0.104804 10.396167 5.145485 13 6 0 -0.064403 9.169005 4.193666 14 6 0 -1.365208 8.319572 4.372342 15 6 0 -1.373927 7.104379 3.433702 16 6 0 -1.499463 7.859418 5.800532 17 6 0 -2.209297 7.235698 8.040684 18 6 0 -0.891010 7.007033 7.765422 19 6 0 2.997794 4.743875 11.268276 20 6 0 0.109601 6.428784 8.681427 21 6 0 -0.108442 6.398231 10.064267 22 6 0 0.832785 5.843321 10.916357 23 6 0 2.017432 5.315848 10.389539 24 6 0 2.251167 5.348596 9.010436 25 6 0 1.300473 5.902341 8.167305 26 6 0 0.062732 9.652274 2.751576 27 6 0 1.188277 9.325178 1.997449 28 6 0 1.313697 9.799325 0.701871 29 6 0 0.353529 10.599981 0.105973 30 6 0 -0.775033 10.932444 0.846926 31 6 0 -0.898857 10.457700 2.141380 32 1 0 4.042912 11.817634 5.972272 33 1 0 0.792853 12.525702 3.469412 34 1 0 0.904178 7.945991 5.320585 35 1 0 -2.219724 8.957261 4.136014 36 1 0 -2.757831 7.022128 8.945904 37 1 0 -1.011588 6.825356 10.485933 38 1 0 0.658200 5.825145 11.985910 39 1 0 3.169829 4.940047 8.605265 40 1 0 1.475250 5.923987 7.098144 41 1 0 1.961462 8.705030 2.430501 42 1 0 0.486115 10.953456 -0.909268 43 1 0 -1.558249 11.555780 0.432504 44 1 0 -0.946302 11.045039 4.901073 45 1 0 -0.209892 10.061499 6.177828 46 1 0 -0.494905 6.482254 3.614879 47 1 0 -2.270669 6.503218 3.600066 48 1 0 -1.365108 7.426785 2.390129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904406 0.000000 3 F 8.728012 5.419685 0.000000 4 O 4.649057 4.244139 4.790034 0.000000 5 N 5.472009 3.865437 5.515203 2.843823 0.000000 6 N 5.994298 5.174922 6.091218 3.092305 1.352364 7 N 7.660721 5.273472 5.430524 4.465158 2.190566 8 N 2.553173 5.243577 7.421154 2.764216 4.375963 9 N 9.348830 12.642828 13.125551 8.979896 10.105716 10 C 7.269526 5.813278 5.995895 4.048584 2.083815 11 C 6.607026 3.969077 5.092743 3.780958 1.344150 12 C 4.096407 3.020855 5.802560 2.419220 1.447698 13 C 4.035565 2.883967 4.879497 1.404515 2.488622 14 C 2.848934 2.997870 5.891275 2.441347 3.846300 15 C 3.717694 3.808888 5.631752 2.954019 5.045709 16 C 1.733224 4.215227 7.178922 2.944229 4.280207 17 C 1.717994 6.318760 9.539202 4.985118 5.940157 18 C 2.539595 6.326807 8.790413 4.077732 5.343468 19 C 8.191570 11.531737 12.232565 7.950916 9.114603 20 C 3.986057 7.607107 9.481973 4.744424 6.036155 21 C 4.704288 8.679944 10.819786 6.054194 7.005276 22 C 6.078604 9.902141 11.610371 6.934992 7.903767 23 C 6.760592 10.171867 11.195544 6.736757 7.951689 24 C 6.292510 9.279568 9.908860 5.590955 7.112741 25 C 4.975487 7.966966 8.980925 4.462556 6.106410 26 C 5.265272 2.373854 3.622808 2.358887 2.975968 27 C 6.429409 3.622392 2.346929 2.646402 3.596721 28 C 7.599795 4.074763 1.344931 4.030658 4.595863 29 C 7.843679 3.614743 2.351603 4.944325 5.068570 30 C 6.923988 2.342243 3.608235 4.795955 4.646603 31 C 5.600102 1.354591 4.065378 3.685127 3.637534 32 H 8.070328 6.888078 6.621097 4.774731 3.125413 33 H 6.764878 3.342745 4.899188 4.261405 2.133152 34 H 4.126584 4.781647 5.735838 0.974296 3.239730 35 H 2.848935 2.275540 6.230876 3.357490 4.114625 36 H 2.453862 7.229539 10.618065 6.047659 6.865411 37 H 4.432331 8.684125 11.342904 6.555556 7.251699 38 H 6.777283 10.756481 12.649485 7.951811 8.741448 39 H 7.114969 9.724664 9.753432 5.779997 7.444780 40 H 4.914969 7.361334 7.989013 3.627362 5.630775 41 H 6.571638 4.511188 2.587052 2.247870 3.719020 42 H 8.877852 4.500863 2.596601 5.987760 6.030443 43 H 7.363389 2.555110 4.506555 5.765373 5.379999 44 H 4.130479 2.333327 6.146832 3.360590 2.075324 45 H 3.542193 3.868124 6.737219 2.709166 2.045984 46 H 4.208238 4.652193 5.517116 2.616222 5.170394 47 H 3.467229 4.384451 6.609550 3.938570 5.954762 48 H 4.613251 3.474562 4.914493 3.348344 5.237504 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.474094 6.432778 0.000000 9 N 9.130090 11.229153 7.624248 0.000000 10 C 1.320061 1.359438 5.760635 9.919295 0.000000 11 C 2.203379 1.321551 5.650407 11.284822 2.088278 12 C 2.438359 3.602056 3.345558 9.962200 3.475137 13 C 3.300386 4.376198 2.955558 9.967156 4.273114 14 C 4.630663 5.868272 2.474295 10.036522 5.726964 15 C 5.748380 6.878907 3.182254 10.375164 6.761335 16 C 4.757697 6.437196 1.302971 8.885013 6.016572 17 C 6.084904 8.072245 2.305146 7.760270 7.402966 18 C 5.282063 7.385650 1.379652 6.862027 6.589236 19 C 8.207930 10.362787 6.482003 1.159868 9.082184 20 C 5.646870 7.874271 2.463315 5.387440 6.877989 21 C 6.532010 8.782867 3.726333 4.831213 7.725198 22 C 7.239371 9.494837 4.871027 3.508716 8.326972 23 C 7.163240 9.379053 5.079506 2.595292 8.156616 24 C 6.363561 8.531203 4.247535 3.509231 7.354716 25 C 5.554323 7.739856 2.868480 4.831985 6.675011 26 C 3.992388 4.275612 4.420524 11.307961 4.589111 27 C 4.332180 4.331957 5.187319 11.481524 4.664383 28 C 5.393747 4.861180 6.538378 12.795972 5.474888 29 C 6.087593 5.318049 7.208781 13.881101 6.152129 30 C 5.851635 5.268348 6.681904 13.747065 6.095012 31 C 4.872520 4.765686 5.351244 12.525786 5.362176 32 H 2.099314 2.151381 6.394805 9.640055 1.080842 33 H 3.231541 2.148778 6.124260 12.220922 3.147862 34 H 3.267519 5.017322 1.925753 8.129047 4.390706 35 H 5.106465 6.100723 3.316516 10.930674 6.141588 36 H 6.956725 8.970059 3.347933 7.718700 8.263916 37 H 6.897500 9.102370 4.065820 5.634880 8.115772 38 H 8.057880 10.297061 5.827836 3.491390 9.115497 39 H 6.624480 8.679519 4.887639 3.492259 7.493685 40 H 5.166343 7.237326 2.525501 5.645484 6.257598 41 H 4.125158 4.412277 4.937520 10.680461 4.472044 42 H 7.023560 6.024704 8.283485 14.883566 6.959680 43 H 6.650730 5.945372 7.440738 14.656868 6.868371 44 H 3.262807 3.968612 4.036738 10.874937 4.124956 45 H 2.522827 4.196164 2.737555 9.113299 3.756357 46 H 5.645333 6.910707 3.002107 9.651422 6.643530 47 H 6.656434 7.875563 3.486575 10.576447 7.732488 48 H 6.074437 6.860997 4.184761 11.331382 6.938634 11 12 13 14 15 11 C 0.000000 12 C 2.522642 0.000000 13 C 3.346275 1.553550 0.000000 14 C 4.760529 2.549238 1.563827 0.000000 15 C 5.839300 3.921319 2.560289 1.535518 0.000000 16 C 5.443134 2.968039 2.521197 1.506483 2.487514 17 C 7.220872 4.774897 4.810177 3.917143 4.683948 18 C 6.668652 4.355275 4.256154 3.668871 4.359642 19 C 10.330822 8.891743 8.888697 8.909282 9.277094 20 C 7.372928 5.318739 5.261092 4.931365 5.495080 21 C 8.341420 6.338606 6.491770 6.137510 6.787082 22 C 9.212357 7.410158 7.553787 7.333971 7.902529 23 C 9.216004 7.603527 7.587469 7.528032 7.942532 24 C 8.349086 6.779854 6.569525 6.589142 6.879247 25 C 7.384848 5.594701 5.322010 5.229781 5.568151 26 C 3.218347 2.512418 1.526216 2.538108 3.003507 27 C 3.606284 3.567801 2.533173 3.629276 3.682344 28 C 4.237687 4.702559 3.806454 4.778970 4.684971 29 C 4.539412 5.064413 4.351045 5.133831 5.126122 30 C 4.231821 4.383424 3.849075 4.427636 4.658774 31 C 3.574916 3.107886 2.562992 3.125103 3.624991 32 H 3.131939 4.461803 5.200837 6.636563 7.615855 33 H 1.080477 2.854807 3.539328 4.812903 5.838404 34 H 4.375975 2.655573 1.924541 2.487739 3.075452 35 H 4.872362 2.749976 2.166465 1.092106 2.154481 36 H 8.144765 5.732878 5.869192 4.953810 5.683866 37 H 8.579400 6.487938 6.781038 6.303470 7.067044 38 H 10.039932 8.262435 8.510148 8.263339 8.882918 39 H 8.602825 7.243104 6.914228 7.064375 7.216309 40 H 6.852575 5.129312 4.619162 4.608365 4.789495 41 H 3.913824 3.807957 2.725464 3.871183 3.833186 42 H 5.362867 6.108992 5.433900 6.185478 6.093976 43 H 4.886348 5.066497 4.698363 5.102218 5.371791 44 H 2.733373 1.090363 2.190359 2.807705 4.226682 45 H 3.308971 1.090312 2.180507 2.762036 4.198781 46 H 6.023969 4.220621 2.781898 2.169542 1.092036 47 H 6.795326 4.715330 3.510896 2.171500 1.092345 48 H 5.800485 4.242355 2.824873 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734866 6.613647 5.702163 0.000000 20 C 3.596576 2.537508 1.474673 4.227572 0.000000 21 C 4.716932 3.034770 2.503546 3.719574 1.400257 22 C 5.972914 4.411629 3.775458 2.453547 2.420883 23 C 6.316430 5.202709 4.266747 1.435424 2.792148 24 C 5.538496 4.939363 3.764804 2.453769 2.421024 25 C 4.155888 3.756642 2.486855 3.720076 1.399872 26 C 3.866642 6.243126 5.748528 10.258711 6.749535 27 C 4.882196 7.240865 6.554902 10.498139 7.363980 28 C 6.137870 8.534743 7.908943 11.833962 8.745496 29 C 6.585762 8.991447 8.551334 12.879562 9.539224 30 C 5.874223 8.214208 7.955369 12.693981 9.079920 31 C 4.527824 6.848383 6.598259 11.451285 7.747346 32 H 6.812847 8.022629 7.120453 8.898202 7.200705 33 H 5.697634 7.608783 7.193525 11.235696 8.050114 34 H 2.452618 4.194900 3.175148 7.071902 3.772072 35 H 2.120060 4.267357 4.329142 9.790009 5.699099 36 H 3.489687 1.079780 2.208798 6.611434 2.940097 37 H 4.822893 2.753567 2.729236 4.584731 2.161151 38 H 6.859496 5.077106 4.648594 2.675414 3.403666 39 H 6.179931 5.875692 4.633377 2.675762 3.403988 40 H 3.778705 4.023041 2.686528 4.593562 2.150955 41 H 4.904097 7.143412 6.283405 9.740175 6.905416 42 H 7.650947 10.059255 9.629173 13.898201 10.611119 43 H 6.517842 8.773334 8.654940 13.585784 9.854570 44 H 3.356068 5.095429 4.951065 9.787841 6.059358 45 H 2.579633 3.931031 3.509151 8.029884 4.423427 46 H 2.771785 4.805681 4.202296 8.590425 5.102764 47 H 2.697422 4.501042 4.416727 9.468550 5.611725 48 H 3.440358 5.716462 5.412461 10.249605 6.538440 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789273 2.426746 1.399152 0.000000 25 C 2.414417 2.789176 2.407556 1.386118 0.000000 26 C 8.005845 9.042387 8.997995 7.904696 6.702546 27 C 8.678828 9.581055 9.337526 8.131724 7.056594 28 C 10.062026 10.964349 10.698023 9.472069 8.421363 29 C 10.818305 11.820317 11.680854 10.510354 9.378144 30 C 10.293824 11.396389 11.419521 10.343121 9.121272 31 C 8.937348 10.064358 10.147685 9.121926 7.867663 32 H 7.959151 8.392931 8.117144 7.368123 6.879668 33 H 9.047118 10.005638 10.068254 9.183707 8.136141 34 H 5.091510 5.978209 5.818185 4.709123 3.526665 35 H 6.793403 8.061481 8.385699 7.534674 6.162437 36 H 2.942659 4.262017 5.272439 5.281566 4.281352 37 H 1.084394 2.133393 3.385685 3.873432 3.402002 38 H 2.146830 1.083860 2.157613 3.408531 3.873011 39 H 3.873247 3.408639 2.157052 1.083981 2.147629 40 H 3.395714 3.872728 3.390734 2.142425 1.083569 41 H 8.238945 9.026242 8.650779 7.392234 6.418948 42 H 11.896303 12.887166 12.719692 11.529544 10.419266 43 H 11.021484 12.176223 12.282703 11.252631 9.998040 44 H 6.996671 8.149028 8.469392 7.717521 6.493351 45 H 5.341744 6.429141 6.724633 6.024279 4.851579 46 H 6.461502 7.448663 7.319040 6.159394 4.927906 47 H 6.817047 7.974647 8.117549 7.145086 5.828703 48 H 7.844075 8.946209 8.938019 7.824626 6.542553 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405790 1.385304 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394074 1.384314 32 H 5.559091 5.491858 6.268916 7.036169 7.089804 33 H 3.050402 3.544911 3.919655 3.900529 3.445892 34 H 3.196755 3.609170 4.993503 5.876994 5.634916 35 H 2.758500 4.040210 4.998747 5.055828 4.099583 36 H 7.296777 8.316059 9.604908 10.031250 9.209534 37 H 8.304572 9.118272 10.487102 11.129012 10.480200 38 H 10.013712 10.597196 11.981373 12.807216 12.337570 39 H 8.131717 8.174299 9.461578 10.592657 10.567052 40 H 5.898134 6.137389 7.480417 8.486084 8.320225 41 H 2.146051 1.081634 2.145982 3.402898 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162209 43 H 3.410133 3.868855 3.377243 2.162191 1.083384 44 H 2.752868 3.993167 4.928762 4.988047 4.059325 45 H 3.461357 4.469073 5.690005 6.121669 5.431063 46 H 3.332458 3.678505 4.770704 5.476124 5.248259 47 H 4.010143 4.743010 5.666704 5.989872 5.425380 48 H 2.668740 3.205911 3.956660 4.270861 3.875476 31 32 33 34 35 31 C 0.000000 32 H 6.398924 0.000000 33 H 2.983653 4.162757 0.000000 34 H 4.434745 5.026526 4.940950 0.000000 35 H 2.823929 7.125600 4.717388 3.490650 0.000000 36 H 7.846050 8.836825 8.537485 5.235148 5.212422 37 H 9.101550 8.416884 9.218542 5.621993 6.806327 38 H 10.990895 9.139477 10.837265 6.998932 8.928239 39 H 9.422342 7.415938 9.464099 4.995798 8.072143 40 H 7.124637 6.526526 7.564125 2.752151 5.623859 41 H 3.367027 5.154113 4.128258 3.169634 4.522689 42 H 3.386793 7.794434 4.662497 6.930418 6.063104 43 H 2.135611 7.882297 3.961217 6.556482 4.572290 44 H 2.821901 5.161068 2.695678 3.633781 2.562369 45 H 4.113947 4.605714 3.796487 2.539959 3.070467 46 H 4.258938 7.390221 6.180837 2.647526 3.061411 47 H 4.432557 8.586715 6.758147 3.888629 2.512401 48 H 3.076640 7.833133 5.640975 3.742567 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726909 2.457345 0.000000 39 H 6.291919 4.957373 4.303537 0.000000 40 H 4.747537 4.298133 4.956571 2.472074 0.000000 41 H 8.219147 8.789891 10.064694 7.332324 5.455043 42 H 11.095177 12.212081 13.878573 11.571074 9.507501 43 H 9.719619 11.124171 13.085641 11.528950 9.238504 44 H 5.985492 7.000046 8.945202 8.242239 6.075871 45 H 4.836530 5.447486 7.241139 6.598806 4.561325 46 H 5.816539 6.898990 8.475588 6.380646 4.040583 47 H 5.393012 7.007441 8.908447 7.556093 5.157903 48 H 6.714284 8.125807 9.936701 8.085631 5.700126 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518446 0.000000 44 H 4.475987 5.985003 4.539102 0.000000 45 H 4.538419 7.176833 6.087667 1.771935 0.000000 46 H 3.518128 6.435989 6.082670 4.762043 4.411455 47 H 4.911903 6.909310 6.005778 4.906597 4.853145 48 H 3.563931 5.172084 4.573642 4.424025 4.756354 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319020 0.0729711 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720741138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296175999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000005 -0.000014 0.000014 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001039 0.000001241 0.000002167 2 9 0.000002629 0.000002314 0.000000727 3 9 -0.000000091 -0.000000934 -0.000001505 4 8 0.000001885 -0.000000334 -0.000002389 5 7 0.000003935 0.000001637 -0.000000644 6 7 0.000002519 -0.000000962 0.000002107 7 7 0.000001246 -0.000000828 -0.000001345 8 7 0.000000379 0.000000500 -0.000000096 9 7 -0.000000341 -0.000002834 -0.000002664 10 6 0.000000533 -0.000003853 -0.000000938 11 6 0.000001582 -0.000000784 -0.000000976 12 6 0.000000084 0.000000870 -0.000000681 13 6 -0.000000741 0.000000745 -0.000000178 14 6 -0.000000786 0.000000877 0.000000246 15 6 -0.000001865 0.000001723 0.000000881 16 6 0.000000275 0.000000376 0.000001678 17 6 -0.000000639 0.000002634 0.000001296 18 6 0.000000373 0.000000677 -0.000001635 19 6 0.000000224 -0.000002435 -0.000000394 20 6 -0.000000309 -0.000000044 -0.000000093 21 6 0.000000321 0.000000653 0.000000127 22 6 -0.000000004 -0.000001768 0.000000388 23 6 -0.000000845 -0.000001608 -0.000002090 24 6 -0.000000160 -0.000001493 -0.000002043 25 6 0.000000421 -0.000001744 -0.000001247 26 6 -0.000000015 0.000000728 -0.000000406 27 6 -0.000001438 0.000000603 0.000000152 28 6 -0.000002212 0.000000060 0.000001154 29 6 -0.000000894 0.000000958 -0.000000232 30 6 -0.000000607 0.000001419 0.000000903 31 6 -0.000001962 0.000000362 0.000002169 32 1 0.000002222 -0.000002353 -0.000000722 33 1 0.000002335 0.000000076 0.000001172 34 1 -0.000001762 -0.000001253 0.000001238 35 1 0.000000100 0.000000747 0.000001420 36 1 0.000000265 0.000001120 0.000001345 37 1 0.000000971 -0.000000269 0.000000593 38 1 0.000000778 -0.000000943 -0.000000453 39 1 -0.000000995 -0.000002453 -0.000001746 40 1 -0.000000882 -0.000001143 -0.000000647 41 1 -0.000000994 -0.000000663 -0.000000591 42 1 -0.000000904 0.000000653 -0.000000001 43 1 -0.000000334 0.000001820 0.000001114 44 1 0.000001189 0.000000067 0.000001737 45 1 0.000001306 0.000001238 0.000000290 46 1 -0.000001909 0.000000647 -0.000000237 47 1 -0.000001832 0.000002202 0.000000801 48 1 -0.000002014 0.000001748 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003935 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001996 RMS 0.000000536 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= 5.86D-10 DEPred=-5.42D-11 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00000 0.00049 0.00256 0.00309 0.00421 Eigenvalues --- 0.00611 0.00782 0.00982 0.01146 0.01270 Eigenvalues --- 0.01596 0.01712 0.01841 0.01894 0.01990 Eigenvalues --- 0.02059 0.02131 0.02138 0.02163 0.02172 Eigenvalues --- 0.02188 0.02212 0.02226 0.02242 0.02282 Eigenvalues --- 0.02296 0.02347 0.02387 0.02533 0.02601 Eigenvalues --- 0.02608 0.02769 0.03268 0.04143 0.04327 Eigenvalues --- 0.04676 0.04838 0.04964 0.05378 0.05479 Eigenvalues --- 0.05619 0.05764 0.06027 0.06511 0.07094 Eigenvalues --- 0.07568 0.07696 0.08468 0.08901 0.11578 Eigenvalues --- 0.12807 0.13143 0.13984 0.14425 0.14669 Eigenvalues --- 0.15059 0.15607 0.15690 0.15867 0.15928 Eigenvalues --- 0.15970 0.15992 0.16028 0.16329 0.16571 Eigenvalues --- 0.18150 0.19030 0.19866 0.20671 0.21068 Eigenvalues --- 0.21566 0.21941 0.22315 0.22504 0.22680 Eigenvalues --- 0.23239 0.23409 0.23989 0.24395 0.24704 Eigenvalues --- 0.24920 0.25170 0.25533 0.26628 0.27634 Eigenvalues --- 0.28395 0.28899 0.29238 0.30409 0.31670 Eigenvalues --- 0.32541 0.33021 0.33261 0.34171 0.34360 Eigenvalues --- 0.34609 0.34679 0.35032 0.35147 0.35334 Eigenvalues --- 0.35352 0.35501 0.35541 0.35602 0.35661 Eigenvalues --- 0.35750 0.36004 0.36139 0.36189 0.37345 Eigenvalues --- 0.37722 0.38395 0.39147 0.40524 0.41742 Eigenvalues --- 0.42029 0.42943 0.43438 0.44919 0.45169 Eigenvalues --- 0.45659 0.46041 0.46449 0.46998 0.47502 Eigenvalues --- 0.47639 0.48205 0.48783 0.49868 0.50650 Eigenvalues --- 0.51335 0.52002 0.53365 0.55579 0.59189 Eigenvalues --- 0.62247 0.64357 1.25994 Eigenvalue 1 is 1.01D-06 Eigenvector: D65 D62 D56 D67 D61 1 -0.21918 -0.21613 -0.21584 -0.21132 -0.20628 D55 D59 D63 D60 D54 1 -0.20599 -0.20412 -0.20135 -0.20126 -0.20098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-1.65770080D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03704 0.27415 -0.08340 0.01024 0.76198 Iteration 1 RMS(Cart)= 0.00010300 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55981 0.00000 -0.00001 0.00000 -0.00001 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11309 0.00000 -0.00001 0.00000 -0.00001 2.11308 A5 2.25543 0.00000 0.00001 0.00000 0.00001 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90054 0.00000 0.00002 0.00000 0.00002 1.90056 A17 1.86037 0.00000 -0.00002 0.00000 -0.00002 1.86036 A18 1.93137 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00001 1.91498 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92756 0.00000 -0.00001 0.00000 -0.00001 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00001 1.91483 A31 1.90221 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 A85 3.14186 0.00000 0.00000 0.00001 0.00001 3.14187 D1 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 D2 3.12759 0.00000 0.00001 0.00000 0.00001 3.12760 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00806 D4 -3.11313 0.00000 0.00001 0.00000 0.00001 -3.11312 D5 1.26507 0.00000 0.00004 0.00001 0.00005 1.26512 D6 -0.84831 0.00000 0.00004 0.00001 0.00005 -0.84827 D7 -2.94939 0.00000 0.00004 0.00001 0.00006 -2.94933 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08673 0.00000 -0.00002 -0.00001 -0.00003 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14008 0.00000 0.00001 0.00000 0.00001 -3.14007 D12 -3.08138 0.00000 0.00002 0.00001 0.00003 -3.08135 D13 0.06778 0.00000 0.00003 0.00001 0.00004 0.06782 D14 -1.58209 0.00000 -0.00012 0.00001 -0.00011 -1.58220 D15 2.55950 0.00000 -0.00013 0.00001 -0.00013 2.55937 D16 0.51582 0.00000 -0.00012 0.00001 -0.00012 0.51570 D17 1.48660 0.00000 -0.00014 0.00000 -0.00014 1.48647 D18 -0.65499 0.00000 -0.00016 0.00000 -0.00016 -0.65514 D19 -2.69867 0.00000 -0.00015 0.00000 -0.00015 -2.69882 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D23 -3.13533 0.00000 0.00001 0.00000 0.00001 -3.13532 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.13776 0.00000 -0.00001 0.00000 -0.00001 3.13775 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13581 0.00000 -0.00001 0.00000 -0.00001 -3.13582 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01516 D29 -3.13627 0.00000 -0.00001 0.00000 -0.00001 -3.13628 D30 0.95323 0.00000 -0.00010 0.00001 -0.00009 0.95314 D31 3.07533 0.00000 -0.00010 0.00001 -0.00009 3.07524 D32 -1.09154 0.00000 -0.00010 0.00001 -0.00009 -1.09163 D33 3.07722 0.00000 -0.00008 0.00001 -0.00007 3.07716 D34 -1.08386 0.00000 -0.00008 0.00001 -0.00007 -1.08393 D35 1.03246 0.00000 -0.00008 0.00001 -0.00007 1.03239 D36 -1.11082 0.00000 -0.00008 0.00001 -0.00007 -1.11089 D37 1.01128 0.00000 -0.00008 0.00001 -0.00007 1.01121 D38 3.12760 0.00000 -0.00008 0.00001 -0.00007 3.12753 D39 -1.04246 0.00000 -0.00003 0.00001 -0.00002 -1.04248 D40 1.08932 0.00000 -0.00002 0.00001 -0.00002 1.08931 D41 -3.13073 0.00000 -0.00002 0.00001 -0.00002 -3.13074 D42 3.12822 0.00000 -0.00003 0.00001 -0.00002 3.12820 D43 -1.02318 0.00000 -0.00002 0.00001 -0.00002 -1.02320 D44 1.03996 0.00000 -0.00002 0.00001 -0.00002 1.03994 D45 1.02365 0.00000 -0.00003 0.00000 -0.00003 1.02362 D46 -3.12775 0.00000 -0.00002 0.00000 -0.00002 -3.12777 D47 -1.06462 0.00000 -0.00003 0.00000 -0.00002 -1.06464 D48 -0.02874 0.00000 0.00002 0.00000 0.00002 -0.02872 D49 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.04349 0.00000 0.00002 0.00000 0.00002 2.04351 D51 -1.06624 0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13102 0.00000 0.00002 0.00000 0.00002 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00716 0.00000 -0.00003 -0.00001 -0.00004 1.00712 D55 3.10360 0.00000 -0.00003 -0.00001 -0.00004 3.10356 D56 -1.08912 0.00000 -0.00003 -0.00001 -0.00004 -1.08916 D57 -1.13143 0.00000 -0.00003 -0.00001 -0.00005 -1.13147 D58 0.96501 0.00000 -0.00003 -0.00001 -0.00004 0.96497 D59 3.05549 0.00000 -0.00004 -0.00001 -0.00005 3.05544 D60 3.08513 0.00000 -0.00003 -0.00001 -0.00004 3.08508 D61 -1.10162 0.00000 -0.00003 -0.00001 -0.00004 -1.10166 D62 0.98885 0.00000 -0.00003 -0.00001 -0.00004 0.98881 D63 2.36969 0.00000 -0.00001 -0.00002 -0.00003 2.36966 D64 -0.78753 0.00000 0.00000 -0.00002 -0.00002 -0.78755 D65 -1.76454 0.00000 -0.00001 -0.00002 -0.00003 -1.76456 D66 1.36143 0.00000 0.00000 -0.00002 -0.00002 1.36141 D67 0.30966 0.00000 -0.00001 -0.00002 -0.00003 0.30963 D68 -2.84756 0.00000 -0.00001 -0.00002 -0.00002 -2.84758 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13763 D71 3.10448 0.00000 -0.00001 0.00000 -0.00001 3.10447 D72 -0.02642 0.00000 -0.00001 0.00000 -0.00001 -0.02643 D73 2.83196 0.00000 -0.00002 -0.00001 -0.00003 2.83193 D74 -0.30740 0.00000 -0.00002 -0.00001 -0.00003 -0.30743 D75 -0.32081 0.00000 -0.00002 -0.00001 -0.00003 -0.32084 D76 2.82302 0.00000 -0.00003 -0.00001 -0.00004 2.82298 D77 3.13263 0.00000 -0.00001 0.00000 -0.00001 3.13263 D78 -0.02748 0.00000 0.00000 0.00000 0.00001 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11189 0.00000 0.00001 0.00000 0.00001 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D83 0.00751 0.00000 -0.00001 0.00000 -0.00001 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01589 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13796 0.00000 -0.00001 0.00000 -0.00002 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00037 D91 0.00599 0.00000 -0.00001 0.00000 -0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D94 0.00321 0.00000 0.00001 0.00000 0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00001 0.00000 0.00001 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10966 0.00000 -0.00002 0.00000 -0.00003 -3.10969 D102 0.02727 0.00000 -0.00002 0.00000 -0.00002 0.02725 D103 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02213 0.00000 0.00004 0.00001 0.00004 -0.02209 D106 3.10873 0.00000 0.00003 0.00000 0.00004 3.10877 D107 -3.13281 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 -0.00001 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00224 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 -0.00001 0.00000 -0.00001 3.13175 D122 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000751 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-5.368660D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927886 6.677472 2 9 0 -2.006633 10.812440 2.835596 3 9 0 2.412517 9.468886 0.000291 4 8 0 1.073000 8.393410 4.471699 5 7 0 1.117124 11.170077 5.084219 6 7 0 2.152182 10.906976 5.913871 7 7 0 2.698803 12.551874 4.461725 8 7 0 -0.511447 7.358168 6.486305 9 7 0 3.789830 4.281500 11.978321 10 6 0 3.071477 11.760138 5.502082 11 6 0 1.463160 12.146055 4.227211 12 6 0 -0.104863 10.396235 5.145465 13 6 0 -0.064423 9.169058 4.193664 14 6 0 -1.365210 8.319591 4.372333 15 6 0 -1.373895 7.104405 3.433685 16 6 0 -1.499460 7.859431 5.800522 17 6 0 -2.209274 7.235722 8.040685 18 6 0 -0.890990 7.007054 7.765408 19 6 0 2.997822 4.743881 11.268236 20 6 0 0.109623 6.428799 8.681406 21 6 0 -0.108398 6.398277 10.064250 22 6 0 0.832828 5.843356 10.916334 23 6 0 2.017453 5.315848 10.389502 24 6 0 2.251168 5.348562 9.010396 25 6 0 1.300472 5.902311 8.167270 26 6 0 0.062711 9.652303 2.751566 27 6 0 1.188257 9.325202 1.997445 28 6 0 1.313659 9.799299 0.701848 29 6 0 0.353467 10.599906 0.105922 30 6 0 -0.775095 10.932379 0.846871 31 6 0 -0.898896 10.457690 2.141348 32 1 0 4.042799 11.817593 5.972670 33 1 0 0.793130 12.525551 3.469273 34 1 0 0.904156 7.946051 5.320593 35 1 0 -2.219742 8.957255 4.136005 36 1 0 -2.757800 7.022142 8.945909 37 1 0 -1.011527 6.825428 10.485925 38 1 0 0.658262 5.825205 11.985890 39 1 0 3.169812 4.939980 8.605217 40 1 0 1.475230 5.923931 7.098105 41 1 0 1.961456 8.705083 2.430515 42 1 0 0.486035 10.953335 -0.909338 43 1 0 -1.558329 11.555680 0.432429 44 1 0 -0.946331 11.045121 4.900997 45 1 0 -0.210025 10.061589 6.177808 46 1 0 -0.494836 6.482321 3.614826 47 1 0 -2.270601 6.503200 3.600071 48 1 0 -1.365125 7.426822 2.390115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904424 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649048 4.244136 4.790036 0.000000 5 N 5.471975 3.865497 5.515290 2.843766 0.000000 6 N 5.994154 5.174985 6.091495 3.092331 1.352365 7 N 7.660693 5.273619 5.430577 4.464992 2.190564 8 N 2.553175 5.243592 7.421124 2.764206 4.375927 9 N 9.348822 12.642847 13.125516 8.979885 10.105666 10 C 7.269408 5.813389 5.996146 4.048513 2.083813 11 C 6.607053 3.969206 5.092678 3.780786 1.344149 12 C 4.096403 3.020837 5.802585 2.419221 1.447700 13 C 4.035562 2.883962 4.879498 1.404516 2.488618 14 C 2.848939 2.997880 5.891252 2.441350 3.846301 15 C 3.717719 3.808884 5.631685 2.954032 5.045704 16 C 1.733226 4.215243 7.178899 2.944224 4.280184 17 C 1.717993 6.318776 9.539178 4.985101 5.940098 18 C 2.539594 6.326822 8.790382 4.077715 5.343412 19 C 8.191562 11.531756 12.232532 7.950906 9.114553 20 C 3.986055 7.607125 9.481941 4.744410 6.036102 21 C 4.704284 8.679952 10.819747 6.054162 7.005190 22 C 6.078599 9.902155 11.610335 6.934968 7.903692 23 C 6.760584 10.171888 11.195513 6.736748 7.951643 24 C 6.292506 9.279601 9.908839 5.590970 7.112732 25 C 4.975484 7.966998 8.980905 4.462573 6.106405 26 C 5.265271 2.373851 3.622808 2.358889 2.976020 27 C 6.429399 3.622389 2.346930 2.646404 3.596776 28 C 7.599781 4.074761 1.344933 4.030660 4.595958 29 C 7.843666 3.614743 2.351606 4.944327 5.068700 30 C 6.923981 2.342242 3.608238 4.795957 4.646731 31 C 5.600104 1.354588 4.065380 3.685128 3.637626 32 H 8.070164 6.888193 6.621446 4.774688 3.125412 33 H 6.764987 3.342899 4.898923 4.261194 2.133151 34 H 4.126554 4.781641 5.735835 0.974300 3.239687 35 H 2.848933 2.275564 6.230868 3.357494 4.114652 36 H 2.453863 7.229560 10.618042 6.047641 6.865351 37 H 4.432329 8.684125 11.342860 6.555511 7.251589 38 H 6.777279 10.756490 12.649443 7.951776 8.741354 39 H 7.114966 9.724706 9.753423 5.780032 7.444802 40 H 4.914967 7.361377 7.989004 3.627412 5.630810 41 H 6.571626 4.511184 2.587052 2.247872 3.719038 42 H 8.877836 4.500864 2.596602 5.987763 6.030587 43 H 7.363384 2.555111 4.506558 5.765375 5.380138 44 H 4.130550 2.333295 6.146812 3.360591 2.075339 45 H 3.542134 3.868069 6.737265 2.709203 2.045973 46 H 4.208295 4.652167 5.516987 2.616219 5.170356 47 H 3.467252 4.384479 6.609486 3.938566 5.954756 48 H 4.613256 3.474535 4.914454 3.348394 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473996 6.432667 0.000000 9 N 9.129971 11.228919 7.624245 0.000000 10 C 1.320060 1.359439 5.760502 9.919059 0.000000 11 C 2.203381 1.321552 5.650349 11.284694 2.088279 12 C 2.438352 3.602058 3.345596 9.962255 3.475132 13 C 3.300426 4.376153 2.955564 9.967165 4.273116 14 C 4.630653 5.868254 2.474292 10.036516 5.726944 15 C 5.748399 6.878855 3.182248 10.375146 6.761320 16 C 4.757612 6.437143 1.302971 8.885009 6.016481 17 C 6.084714 8.072153 2.305148 7.760262 7.402782 18 C 5.281901 7.385524 1.379651 6.862023 6.589051 19 C 8.207805 10.362565 6.482000 1.159868 9.081950 20 C 5.646713 7.874110 2.463316 5.387435 6.877780 21 C 6.531786 8.782677 3.726329 4.831210 7.724929 22 C 7.239170 9.494633 4.871025 3.508714 8.326703 23 C 7.163110 9.378851 5.079504 2.595292 8.156391 24 C 6.363508 8.531031 4.247539 3.509228 7.354555 25 C 5.554268 7.739708 2.868486 4.831981 6.674865 26 C 3.992527 4.275644 4.420519 11.307959 4.589224 27 C 4.332384 4.331955 5.187300 11.481506 4.664537 28 C 5.394002 4.861272 6.538354 12.795951 5.475131 29 C 6.087853 5.318252 7.208761 13.881092 6.152420 30 C 5.851845 5.268576 6.681894 13.747069 6.095268 31 C 4.872666 4.765836 5.351244 12.525794 5.362347 32 H 2.099312 2.151383 6.394642 9.639737 1.080843 33 H 3.231542 2.148777 6.124235 12.220821 3.147861 34 H 3.267511 5.017172 1.925726 8.129045 4.390613 35 H 5.106461 6.100775 3.316513 10.930670 6.141605 36 H 6.956516 8.969970 3.347935 7.718686 8.263717 37 H 6.897229 9.102182 4.065814 5.634878 8.115477 38 H 8.057643 10.296841 5.827832 3.491390 9.115196 39 H 6.624497 8.679361 4.887647 3.492255 7.493576 40 H 5.166373 7.237213 2.525513 5.645481 6.257524 41 H 4.125347 4.412176 4.937496 10.680432 4.472140 42 H 7.023843 6.024947 8.283461 14.883554 6.960010 43 H 6.650933 5.945654 7.440731 14.656879 6.868645 44 H 3.262788 3.968661 4.036824 10.875031 4.124965 45 H 2.522770 4.196158 2.737610 9.113409 3.756319 46 H 5.645342 6.910574 3.002128 9.651426 6.643469 47 H 6.656421 7.875525 3.486538 10.576382 7.732454 48 H 6.074519 6.860994 4.184765 11.331386 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346214 1.553552 0.000000 14 C 4.760522 2.549246 1.563830 0.000000 15 C 5.839247 3.921323 2.560289 1.535517 0.000000 16 C 5.443122 2.968059 2.521200 1.506484 2.487519 17 C 7.220854 4.774901 4.810171 3.917145 4.683968 18 C 6.668598 4.355300 4.256152 3.668868 4.359644 19 C 10.330702 8.891798 8.888706 8.909277 9.277077 20 C 7.372851 5.318781 5.261097 4.931362 5.495075 21 C 8.341329 6.338621 6.491759 6.137502 6.787083 22 C 9.212258 7.410189 7.553784 7.333966 7.902525 23 C 9.215899 7.603583 7.587480 7.528028 7.942517 24 C 8.348995 6.779939 6.569555 6.589144 6.879227 25 C 7.384773 5.594785 5.322041 5.229784 5.568132 26 C 3.218321 2.512423 1.526216 2.538103 3.003483 27 C 3.606195 3.567814 2.533173 3.629262 3.682302 28 C 4.237664 4.702581 3.806454 4.778947 4.684905 29 C 4.539496 5.064439 4.351045 5.133805 5.126043 30 C 4.231961 4.383443 3.849075 4.427616 4.658707 31 C 3.575012 3.107891 2.562990 3.125094 3.624953 32 H 3.131940 4.461796 5.200853 6.636539 7.615849 33 H 1.080476 2.854821 3.539235 4.812905 5.838329 34 H 4.375844 2.655596 1.924542 2.487719 3.075436 35 H 4.872426 2.749979 2.166468 1.092105 2.154476 36 H 8.144759 5.732883 5.869187 4.953814 5.683887 37 H 8.579315 6.487928 6.781014 6.303460 7.067052 38 H 10.039826 8.262450 8.510136 8.263331 8.882918 39 H 8.602739 7.243211 6.914274 7.064382 7.216284 40 H 6.852518 5.129424 4.619216 4.608374 4.789468 41 H 3.913657 3.807969 2.725464 3.871172 3.833156 42 H 5.362974 6.109023 5.433901 6.185448 6.093886 43 H 4.886544 5.066516 4.698362 5.102197 5.371722 44 H 2.733440 1.090361 2.190364 2.807750 4.226708 45 H 3.308984 1.090311 2.180513 2.762018 4.198778 46 H 6.023840 4.220622 2.781881 2.169545 1.092036 47 H 6.795300 4.715335 3.510894 2.171497 1.092344 48 H 5.800455 4.242361 2.824890 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734862 6.613638 5.702159 0.000000 20 C 3.596575 2.537506 1.474673 4.227567 0.000000 21 C 4.716927 3.034767 2.503544 3.719571 1.400258 22 C 5.972910 4.411624 3.775457 2.453544 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764804 2.453767 2.421024 25 C 4.155891 3.756638 2.486856 3.720073 1.399873 26 C 3.866640 6.243122 5.748522 10.258711 6.749533 27 C 4.882182 7.240849 6.554882 10.498123 7.363962 28 C 6.137850 8.534724 7.908918 11.833943 8.745474 29 C 6.585743 8.991432 8.551315 12.879553 9.539210 30 C 5.874212 8.214201 7.955360 12.693985 9.079917 31 C 4.527823 6.848383 6.598258 11.451293 7.747351 32 H 6.812732 8.022384 7.120216 8.897887 7.200432 33 H 5.697663 7.608846 7.193528 11.235607 8.050087 34 H 2.452591 4.194867 3.175119 7.071901 3.772055 35 H 2.120057 4.267354 4.329137 9.790006 5.699097 36 H 3.489689 1.079781 2.208798 6.611419 2.940091 37 H 4.822887 2.753568 2.729236 4.584728 2.161153 38 H 6.859491 5.077102 4.648593 2.675413 3.403666 39 H 6.179936 5.875687 4.633378 2.675762 3.403989 40 H 3.778711 4.023036 2.686530 4.593560 2.150956 41 H 4.904082 7.143390 6.283378 9.740148 6.905389 42 H 7.650925 10.059237 9.629151 13.898190 10.611102 43 H 6.517833 8.773330 8.654936 13.585795 9.854572 44 H 3.356146 5.095506 4.951151 9.787937 6.059453 45 H 2.579629 3.931009 3.509184 8.029991 4.423499 46 H 2.771816 4.805740 4.202334 8.590431 5.102790 47 H 2.697408 4.501045 4.416699 9.468487 5.611682 48 H 3.440360 5.716472 5.412466 10.249610 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042378 8.997996 7.904713 6.702562 27 C 8.678798 9.581031 9.337511 8.131723 7.056593 28 C 10.061996 10.964324 10.698005 9.472061 8.421354 29 C 10.818286 11.820303 11.680846 10.510354 9.378142 30 C 10.293815 11.396388 11.419525 10.343134 9.121283 31 C 8.937343 10.064360 10.147694 9.121947 7.867683 32 H 7.958797 8.392570 8.116842 7.367909 6.879476 33 H 9.047097 10.005600 10.068185 9.183631 8.136085 34 H 5.091478 5.978188 5.818182 4.709143 3.526685 35 H 6.793396 8.061477 8.385696 7.534679 6.162441 36 H 2.942657 4.262010 5.272424 5.281552 4.281340 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147629 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238905 9.026207 8.650753 7.392225 6.418940 42 H 11.896282 12.887151 12.719681 11.529540 10.419259 43 H 11.021482 12.176228 12.282712 11.252648 9.998054 44 H 6.996747 8.149113 8.469491 7.717639 6.493471 45 H 5.341780 6.429204 6.724737 6.024421 4.851716 46 H 6.461537 7.448690 7.319050 6.159392 4.927909 47 H 6.817019 7.974608 8.117487 7.145012 5.828631 48 H 7.844082 8.946216 8.938023 7.824632 6.542558 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559234 5.492070 6.269232 7.036524 7.090100 33 H 3.050274 3.544663 3.919443 3.900454 3.445942 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758506 4.040208 4.998739 5.055816 4.099576 36 H 7.296775 8.316045 9.604890 10.031239 9.209532 37 H 8.304548 9.118235 10.487066 11.128987 10.480186 38 H 10.013696 10.597165 11.981343 12.807198 12.337564 39 H 8.131747 8.174313 9.461582 10.592667 10.567075 40 H 5.898166 6.137404 7.480420 8.486090 8.320242 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752847 3.993145 4.928740 4.988030 4.059307 45 H 3.461363 4.469104 5.690039 6.121692 5.431065 46 H 3.332396 3.678410 4.770581 5.475996 5.248156 47 H 4.010133 4.742975 5.666647 5.989809 5.425337 48 H 2.668732 3.205900 3.956611 4.270779 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399118 0.000000 33 H 2.983687 4.162757 0.000000 34 H 4.434741 5.026442 4.940803 0.000000 35 H 2.823933 7.125608 4.717485 3.490633 0.000000 36 H 7.846054 8.836552 8.537573 5.235116 5.212422 37 H 9.101537 8.416495 9.218546 5.621947 6.806317 38 H 10.990890 9.139071 10.837232 6.998902 8.928233 39 H 9.422374 7.415792 9.464007 4.995840 8.072153 40 H 7.124667 6.526428 7.564064 2.752206 5.623869 41 H 3.367027 5.154277 4.127951 3.169632 4.522688 42 H 3.386795 7.794841 4.662446 6.930413 6.063089 43 H 2.135611 7.882607 3.961367 6.556478 4.572281 44 H 2.821877 5.161068 2.695781 3.633814 2.562415 45 H 4.113933 4.605665 3.796524 2.540023 3.070419 46 H 4.258869 7.390175 6.180669 2.647513 3.061409 47 H 4.432544 8.586677 6.758127 3.888586 2.512410 48 H 3.076591 7.833212 5.640894 3.742584 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747524 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789844 10.064651 7.332331 5.455054 42 H 11.095162 12.212056 13.878555 11.571079 9.507500 43 H 9.719621 11.124165 13.085644 11.528975 9.238523 44 H 5.985573 7.000105 8.945275 8.242368 6.076004 45 H 4.836504 5.447477 7.241180 6.598977 4.561495 46 H 5.816601 6.899035 8.475621 6.380632 4.040568 47 H 5.393018 7.007430 8.908416 7.556007 5.157814 48 H 6.714294 8.125813 9.936709 8.085638 5.700129 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475969 5.984989 4.539087 0.000000 45 H 4.538463 7.176862 6.087660 1.771928 0.000000 46 H 3.518044 6.435848 6.082568 4.762061 4.411479 47 H 4.911870 6.909234 6.005734 4.906644 4.853126 48 H 3.563948 5.171989 4.573546 4.424026 4.756350 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319005 0.0729715 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723876351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299311733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000031 0.000021 -0.000018 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002067 0.000001316 2 9 0.000000402 0.000001911 0.000001166 3 9 -0.000001552 -0.000000550 -0.000000757 4 8 -0.000000319 -0.000000612 -0.000000258 5 7 0.000001352 -0.000000624 0.000000432 6 7 0.000001870 -0.000001461 -0.000000156 7 7 0.000002300 -0.000001079 -0.000000118 8 7 -0.000000422 0.000000334 0.000000223 9 7 -0.000000037 -0.000002731 -0.000002291 10 6 0.000001500 -0.000001711 -0.000001277 11 6 0.000002316 -0.000000594 0.000000120 12 6 0.000001275 0.000000115 0.000000338 13 6 -0.000000400 0.000000512 0.000000330 14 6 -0.000000381 0.000001486 0.000000815 15 6 -0.000001939 0.000001373 0.000000494 16 6 -0.000000094 0.000000711 0.000000928 17 6 0.000000029 0.000001184 0.000000485 18 6 0.000000144 0.000000523 0.000000227 19 6 -0.000000018 -0.000003253 -0.000000837 20 6 0.000000010 -0.000000154 -0.000000223 21 6 0.000000486 -0.000000607 -0.000000147 22 6 0.000000095 -0.000000702 -0.000000672 23 6 0.000000171 -0.000001591 -0.000001284 24 6 -0.000000862 -0.000001604 -0.000001586 25 6 -0.000000382 -0.000000872 -0.000000745 26 6 -0.000000418 0.000000443 0.000000058 27 6 -0.000000891 -0.000000202 -0.000000202 28 6 -0.000001205 0.000000024 -0.000000010 29 6 -0.000000826 0.000000841 0.000000168 30 6 -0.000000201 0.000001288 0.000000845 31 6 -0.000000103 0.000001292 0.000000776 32 1 0.000002188 -0.000002391 -0.000001030 33 1 0.000001695 0.000000162 0.000000245 34 1 -0.000000379 -0.000000140 -0.000000388 35 1 -0.000000213 0.000001832 0.000001150 36 1 0.000000494 0.000001553 0.000001021 37 1 0.000001021 0.000000140 0.000000344 38 1 0.000000900 -0.000001155 -0.000000422 39 1 -0.000000945 -0.000002279 -0.000001619 40 1 -0.000001017 -0.000001008 -0.000000721 41 1 -0.000001087 -0.000000588 -0.000000613 42 1 -0.000001020 0.000000770 0.000000319 43 1 -0.000000128 0.000001896 0.000001203 44 1 0.000001301 0.000001017 0.000000752 45 1 0.000001327 0.000000318 0.000000307 46 1 -0.000002014 0.000000788 0.000000103 47 1 -0.000002057 0.000001869 0.000000712 48 1 -0.000001892 0.000001458 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000828 RMS 0.000000132 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= -5.65D-10 DEPred=-5.37D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00001 0.00203 0.00333 0.00462 0.00596 Eigenvalues --- 0.00754 0.00945 0.01106 0.01458 0.01493 Eigenvalues --- 0.01604 0.01771 0.01878 0.01924 0.01998 Eigenvalues --- 0.02056 0.02105 0.02147 0.02176 0.02180 Eigenvalues --- 0.02208 0.02223 0.02243 0.02256 0.02304 Eigenvalues --- 0.02331 0.02365 0.02499 0.02548 0.02638 Eigenvalues --- 0.02681 0.03039 0.03838 0.04247 0.04532 Eigenvalues --- 0.04873 0.05055 0.05266 0.05470 0.05535 Eigenvalues --- 0.05659 0.05873 0.06164 0.06241 0.06667 Eigenvalues --- 0.07531 0.08509 0.08619 0.09297 0.11338 Eigenvalues --- 0.13061 0.13699 0.14036 0.14396 0.14989 Eigenvalues --- 0.15252 0.15660 0.15723 0.15874 0.15964 Eigenvalues --- 0.15970 0.16005 0.16058 0.16175 0.16666 Eigenvalues --- 0.18639 0.18994 0.20001 0.20522 0.21078 Eigenvalues --- 0.21776 0.22087 0.22334 0.22487 0.22731 Eigenvalues --- 0.23514 0.23701 0.24308 0.24592 0.24782 Eigenvalues --- 0.24825 0.25038 0.25800 0.26899 0.27683 Eigenvalues --- 0.28205 0.29010 0.30100 0.31343 0.31603 Eigenvalues --- 0.32760 0.33001 0.33366 0.34225 0.34376 Eigenvalues --- 0.34555 0.34666 0.34989 0.35248 0.35354 Eigenvalues --- 0.35502 0.35546 0.35599 0.35613 0.35752 Eigenvalues --- 0.35773 0.35995 0.36151 0.36530 0.36864 Eigenvalues --- 0.37799 0.39337 0.39624 0.40860 0.42025 Eigenvalues --- 0.42259 0.42994 0.43335 0.44490 0.45201 Eigenvalues --- 0.45777 0.46019 0.46855 0.47441 0.47702 Eigenvalues --- 0.48147 0.48613 0.49054 0.50728 0.51455 Eigenvalues --- 0.51928 0.52508 0.53057 0.55643 0.59791 Eigenvalues --- 0.64280 0.64694 1.26751 Eigenvalue 1 is 1.16D-05 Eigenvector: D61 D60 D58 D57 D62 1 -0.29105 -0.28790 -0.28701 -0.28386 -0.27958 D59 D55 D54 D56 D16 1 -0.27554 -0.26173 -0.25858 -0.25026 -0.16848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-9.43081076D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29553 0.05771 0.36943 0.25747 0.01985 Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.399248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927848 6.677454 2 9 0 -2.006638 10.812443 2.835601 3 9 0 2.412497 9.468895 0.000270 4 8 0 1.073002 8.393403 4.471680 5 7 0 1.117141 11.170058 5.084218 6 7 0 2.152192 10.906951 5.913878 7 7 0 2.698826 12.551859 4.461750 8 7 0 -0.511446 7.358170 6.486308 9 7 0 3.789858 4.281546 11.978322 10 6 0 3.071490 11.760116 5.502104 11 6 0 1.463186 12.146042 4.227220 12 6 0 -0.104853 10.396226 5.145460 13 6 0 -0.064421 9.169054 4.193655 14 6 0 -1.365208 8.319591 4.372330 15 6 0 -1.373903 7.104407 3.433679 16 6 0 -1.499458 7.859425 5.800519 17 6 0 -2.209285 7.235687 8.040670 18 6 0 -0.890995 7.007040 7.765404 19 6 0 2.997824 4.743909 11.268255 20 6 0 0.109619 6.428797 8.681409 21 6 0 -0.108403 6.398285 10.064252 22 6 0 0.832825 5.843376 10.916342 23 6 0 2.017453 5.315869 10.389517 24 6 0 2.251168 5.348573 9.010410 25 6 0 1.300471 5.902312 8.167279 26 6 0 0.062706 9.652304 2.751557 27 6 0 1.188247 9.325204 1.997429 28 6 0 1.313644 9.799309 0.701835 29 6 0 0.353453 10.599924 0.105918 30 6 0 -0.775104 10.932397 0.846875 31 6 0 -0.898902 10.457698 2.141349 32 1 0 4.042807 11.817567 5.972702 33 1 0 0.793166 12.525538 3.469273 34 1 0 0.904165 7.946053 5.320581 35 1 0 -2.219737 8.957262 4.136006 36 1 0 -2.757817 7.022094 8.945887 37 1 0 -1.011534 6.825437 10.485923 38 1 0 0.658258 5.825232 11.985898 39 1 0 3.169815 4.939991 8.605237 40 1 0 1.475230 5.923923 7.098115 41 1 0 1.961446 8.705080 2.430491 42 1 0 0.486020 10.953361 -0.909339 43 1 0 -1.558337 11.555704 0.432442 44 1 0 -0.946317 11.045122 4.900997 45 1 0 -0.210014 10.061575 6.177801 46 1 0 -0.494837 6.482330 3.614805 47 1 0 -2.270603 6.503195 3.600081 48 1 0 -1.365154 7.426826 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904430 0.000000 3 F 8.727999 5.419685 0.000000 4 O 4.649060 4.244136 4.790036 0.000000 5 N 5.472000 3.865510 5.515291 2.843759 0.000000 6 N 5.994172 5.174997 6.091513 3.092331 1.352365 7 N 7.660718 5.273644 5.430604 4.464993 2.190564 8 N 2.553174 5.243593 7.421138 2.764219 4.375916 9 N 9.348827 12.642837 13.125526 8.979885 10.105626 10 C 7.269429 5.813408 5.996177 4.048517 2.083813 11 C 6.607082 3.969228 5.092683 3.780781 1.344150 12 C 4.096429 3.020840 5.802583 2.419219 1.447699 13 C 4.035574 2.883964 4.879498 1.404515 2.488616 14 C 2.848938 2.997879 5.891253 2.441349 3.846297 15 C 3.717699 3.808882 5.631690 2.954032 5.045701 16 C 1.733226 4.215244 7.178905 2.944231 4.280182 17 C 1.717993 6.318781 9.539189 4.985118 5.940117 18 C 2.539594 6.326824 8.790398 4.077733 5.343415 19 C 8.191564 11.531756 12.232562 7.950923 9.114530 20 C 3.986055 7.607126 9.481963 4.744428 6.036094 21 C 4.704286 8.679947 10.819766 6.054179 7.005178 22 C 6.078601 9.902149 11.610357 6.934983 7.903673 23 C 6.760586 10.171887 11.195542 6.736765 7.951622 24 C 6.292505 9.279604 9.908870 5.590987 7.112713 25 C 4.975483 7.967004 8.980933 4.462592 6.106392 26 C 5.265278 2.373852 3.622808 2.358888 2.976024 27 C 6.429405 3.622390 2.346930 2.646404 3.596778 28 C 7.599786 4.074761 1.344932 4.030660 4.595961 29 C 7.843671 3.614743 2.351605 4.944327 5.068703 30 C 6.923987 2.342242 3.608237 4.795956 4.646736 31 C 5.600110 1.354589 4.065380 3.685128 3.637632 32 H 8.070180 6.888212 6.621489 4.774695 3.125411 33 H 6.765020 3.342924 4.898906 4.261182 2.133152 34 H 4.126569 4.781641 5.735836 0.974300 3.239666 35 H 2.848935 2.275557 6.230865 3.357491 4.114648 36 H 2.453863 7.229565 10.618053 6.047660 6.865375 37 H 4.432332 8.684116 11.342874 6.555526 7.251579 38 H 6.777282 10.756481 12.649463 7.951792 8.741334 39 H 7.114964 9.724713 9.753459 5.780049 7.444781 40 H 4.914965 7.361389 7.989036 3.627434 5.630802 41 H 6.571632 4.511185 2.587052 2.247872 3.719037 42 H 8.877841 4.500865 2.596602 5.987763 6.030589 43 H 7.363389 2.555110 4.506558 5.765374 5.380142 44 H 4.130582 2.333299 6.146808 3.360592 2.075340 45 H 3.542163 3.868070 6.737264 2.709202 2.045971 46 H 4.208286 4.652159 5.516977 2.616210 5.170342 47 H 3.467214 4.384487 6.609497 3.938561 5.954753 48 H 4.613232 3.474532 4.914471 3.348405 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473979 6.432658 0.000000 9 N 9.129919 11.228859 7.624240 0.000000 10 C 1.320060 1.359438 5.760488 9.918995 0.000000 11 C 2.203382 1.321551 5.650342 11.284648 2.088279 12 C 2.438351 3.602058 3.345591 9.962233 3.475132 13 C 3.300428 4.376160 2.955570 9.967158 4.273123 14 C 4.630648 5.868259 2.474297 10.036514 5.726944 15 C 5.748398 6.878866 3.182259 10.375157 6.761326 16 C 4.757605 6.437144 1.302971 8.885006 6.016478 17 C 6.084727 8.072169 2.305147 7.760269 7.402795 18 C 5.281897 7.385524 1.379651 6.862024 6.589048 19 C 8.207772 10.362528 6.482001 1.159868 9.081910 20 C 5.646698 7.874097 2.463316 5.387437 6.877763 21 C 6.531766 8.782656 3.726326 4.831219 7.724905 22 C 7.239141 9.494602 4.871023 3.508726 8.326669 23 C 7.163079 9.378819 5.079504 2.595292 8.156355 24 C 6.363479 8.531004 4.247541 3.509218 7.354524 25 C 5.554247 7.739691 2.868489 4.831974 6.674844 26 C 3.992539 4.275665 4.420528 11.307957 4.589245 27 C 4.332400 4.331978 5.187313 11.481511 4.664563 28 C 5.394018 4.861299 6.538368 12.795957 5.475160 29 C 6.087867 5.318279 7.208773 13.881093 6.152446 30 C 5.851857 5.268602 6.681903 13.747065 6.095290 31 C 4.872677 4.765860 5.351250 12.525788 5.362368 32 H 2.099312 2.151382 6.394626 9.639661 1.080842 33 H 3.231543 2.148777 6.124231 12.220781 3.147862 34 H 3.267490 5.017156 1.925742 8.129044 4.390596 35 H 5.106454 6.100779 3.316515 10.930666 6.141604 36 H 6.956534 8.969991 3.347933 7.718698 8.263735 37 H 6.897210 9.102161 4.065810 5.634891 8.115455 38 H 8.057613 10.296807 5.827830 3.491410 9.115159 39 H 6.624468 8.679334 4.887650 3.492235 7.493544 40 H 5.166358 7.237205 2.525520 5.645470 6.257511 41 H 4.125361 4.412193 4.937511 10.680441 4.472163 42 H 7.023858 6.024974 8.283474 14.883557 6.960037 43 H 6.650944 5.945678 7.440738 14.656873 6.868665 44 H 3.262786 3.968660 4.036823 10.875010 4.124963 45 H 2.522762 4.196152 2.737597 9.113383 3.756312 46 H 5.645332 6.910571 3.002149 9.651449 6.643464 47 H 6.656414 7.875534 3.486535 10.576381 7.732456 48 H 6.074532 6.861020 4.184779 11.331406 6.938712 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760525 2.549243 1.563828 0.000000 15 C 5.839253 3.921321 2.560288 1.535517 0.000000 16 C 5.443125 2.968061 2.521204 1.506486 2.487518 17 C 7.220875 4.774923 4.810185 3.917146 4.683958 18 C 6.668602 4.355308 4.256163 3.668872 4.359647 19 C 10.330675 8.891789 8.888713 8.909283 9.277096 20 C 7.372844 5.318781 5.261106 4.931367 5.495085 21 C 8.341316 6.338617 6.491765 6.137504 6.787091 22 C 9.212237 7.410180 7.553788 7.333968 7.902537 23 C 9.215877 7.603575 7.587486 7.528033 7.942534 24 C 8.348976 6.779932 6.569563 6.589151 6.879246 25 C 7.384762 5.594783 5.322051 5.229792 5.568149 26 C 3.218331 2.512423 1.526217 2.538103 3.003484 27 C 3.606201 3.567814 2.533174 3.629262 3.682305 28 C 4.237672 4.702579 3.806454 4.778949 4.684911 29 C 4.539507 5.064437 4.351046 5.133808 5.126051 30 C 4.231975 4.383440 3.849076 4.427619 4.658715 31 C 3.575028 3.107890 2.562991 3.125096 3.624956 32 H 3.131940 4.461796 5.200861 6.636539 7.615857 33 H 1.080476 2.854822 3.539233 4.812908 5.838332 34 H 4.375826 2.655586 1.924540 2.487722 3.075445 35 H 4.872429 2.749973 2.166464 1.092105 2.154477 36 H 8.144785 5.732908 5.869202 4.953815 5.683875 37 H 8.579303 6.487924 6.781018 6.303459 7.067056 38 H 10.039802 8.262441 8.510139 8.263332 8.882929 39 H 8.602719 7.243204 6.914283 7.064391 7.216306 40 H 6.852513 5.129426 4.619230 4.608385 4.789487 41 H 3.913658 3.807968 2.725464 3.871171 3.833158 42 H 5.362983 6.109020 5.433901 6.185452 6.093896 43 H 4.886557 5.066512 4.698362 5.102201 5.371731 44 H 2.733442 1.090362 2.190367 2.807754 4.226712 45 H 3.308983 1.090312 2.180511 2.762012 4.198773 46 H 6.023831 4.220613 2.781872 2.169543 1.092036 47 H 6.795308 4.715333 3.510894 2.171498 1.092344 48 H 5.800473 4.242365 2.824897 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734864 6.613641 5.702160 0.000000 20 C 3.596576 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034771 2.503545 3.719573 1.400257 22 C 5.972910 4.411628 3.775458 2.453546 2.420882 23 C 6.316427 5.202702 4.266744 1.435424 2.792145 24 C 5.538500 4.939356 3.764803 2.453767 2.421024 25 C 4.155894 3.756635 2.486856 3.720074 1.399873 26 C 3.866644 6.243132 5.748533 10.258723 6.749544 27 C 4.882188 7.240861 6.554897 10.498144 7.363980 28 C 6.137856 8.534735 7.908933 11.833966 8.745493 29 C 6.585749 8.991441 8.551327 12.879572 9.539225 30 C 5.874217 8.214209 7.955369 12.693995 9.079927 31 C 4.527827 6.848391 6.598265 11.451300 7.747358 32 H 6.812726 8.022393 7.120208 8.897837 7.200410 33 H 5.697670 7.608871 7.193536 11.235585 8.050084 34 H 2.452600 4.194887 3.175139 7.071913 3.772073 35 H 2.120059 4.267356 4.329140 9.790008 5.699099 36 H 3.489690 1.079781 2.208798 6.611423 2.940092 37 H 4.822884 2.753575 2.729236 4.584730 2.161152 38 H 6.859490 5.077107 4.648594 2.675414 3.403666 39 H 6.179939 5.875685 4.633377 2.675760 3.403989 40 H 3.778715 4.023032 2.686529 4.593560 2.150956 41 H 4.904087 7.143404 6.283395 9.740175 6.905411 42 H 7.650931 10.059246 9.629163 13.898210 10.611117 43 H 6.517837 8.773336 8.654943 13.585801 9.854579 44 H 3.356153 5.095530 4.951161 9.787926 6.059453 45 H 2.579626 3.931032 3.509188 8.029976 4.423494 46 H 2.771822 4.805742 4.202349 8.590464 5.102814 47 H 2.697398 4.501015 4.416684 9.468490 5.611675 48 H 3.440359 5.716461 5.412471 10.249638 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789178 2.407555 1.386118 0.000000 26 C 8.005838 9.042386 8.998008 7.904727 6.702578 27 C 8.678813 9.581047 9.337532 8.131746 7.056617 28 C 10.062010 10.964341 10.698027 9.472087 8.421379 29 C 10.818295 11.820314 11.680863 10.510375 9.378164 30 C 10.293819 11.396392 11.419535 10.343148 9.121299 31 C 8.937345 10.064361 10.147701 9.121958 7.867695 32 H 7.958766 8.392528 8.116797 7.367871 6.879449 33 H 9.047089 10.005584 10.068167 9.183616 8.136077 34 H 5.091493 5.978201 5.818195 4.709157 3.526702 35 H 6.793394 8.061475 8.385698 7.534683 6.162447 36 H 2.942664 4.262016 5.272426 5.281550 4.281336 37 H 1.084394 2.133393 3.385684 3.873434 3.402004 38 H 2.146831 1.083860 2.157614 3.408533 3.873013 39 H 3.873249 3.408641 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142425 1.083569 41 H 8.238925 9.026229 8.650779 7.392253 6.418967 42 H 11.896292 12.887163 12.719700 11.529563 10.419282 43 H 11.021482 12.176228 12.282719 11.252660 9.998067 44 H 6.996742 8.149103 8.469482 7.717633 6.493470 45 H 5.341772 6.429190 6.724722 6.024407 4.851707 46 H 6.461561 7.448718 7.319082 6.159424 4.927938 47 H 6.817010 7.974604 8.117488 7.145015 5.828631 48 H 7.844093 8.946233 8.938048 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384315 32 H 5.559258 5.492102 6.269269 7.036557 7.090126 33 H 3.050273 3.544651 3.919431 3.900448 3.445945 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758501 4.040205 4.998736 5.055815 4.099574 36 H 7.296785 8.316057 9.604901 10.031247 9.209540 37 H 8.304552 9.118246 10.487076 11.128991 10.480184 38 H 10.013702 10.597179 11.981357 12.807206 12.337565 39 H 8.131764 8.174339 9.461612 10.592693 10.567094 40 H 5.898187 6.137431 7.480449 8.486117 8.320265 41 H 2.146050 1.081634 2.145982 3.402898 3.867491 42 H 3.908210 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752847 3.993143 4.928737 4.988025 4.059302 45 H 3.461362 4.469104 5.690038 6.121690 5.431062 46 H 3.332384 3.678398 4.770572 5.475990 5.248150 47 H 4.010138 4.742981 5.666660 5.989828 5.425356 48 H 2.668741 3.205916 3.956629 4.270796 3.875405 31 32 33 34 35 31 C 0.000000 32 H 6.399141 0.000000 33 H 2.983696 4.162757 0.000000 34 H 4.434741 5.026426 4.940784 0.000000 35 H 2.823929 7.125606 4.717490 3.490634 0.000000 36 H 7.846062 8.836565 8.537604 5.235137 5.212423 37 H 9.101534 8.416466 9.218540 5.621961 6.806311 38 H 10.990889 9.139025 10.837214 6.998915 8.928229 39 H 9.422388 7.415754 9.463990 4.995852 8.072159 40 H 7.124686 6.526411 7.564061 2.752226 5.623878 41 H 3.367027 5.154308 4.127934 3.169634 4.522684 42 H 3.386796 7.794875 4.662437 6.930415 6.063088 43 H 2.135611 7.882631 3.961374 6.556478 4.572280 44 H 2.821875 5.161064 2.695787 3.633809 2.562415 45 H 4.113932 4.605655 3.796526 2.540011 3.070411 46 H 4.258861 7.390173 6.180655 2.647520 3.061408 47 H 4.432557 8.586678 6.758136 3.888587 2.512419 48 H 3.076599 7.833239 5.640905 3.742602 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726914 2.457344 0.000000 39 H 6.291900 4.957374 4.303538 0.000000 40 H 4.747518 4.298135 4.956573 2.472076 0.000000 41 H 8.219140 8.789861 10.064672 7.332362 5.455084 42 H 11.095171 12.212060 13.878563 11.571107 9.507528 43 H 9.719626 11.124159 13.085640 11.528992 9.238543 44 H 5.985601 7.000099 8.945263 8.242363 6.076009 45 H 4.836532 5.447471 7.241166 6.598962 4.561489 46 H 5.816602 6.899055 8.475648 6.380666 4.040597 47 H 5.392984 7.007418 8.908412 7.556013 5.157815 48 H 6.714279 8.125818 9.936723 8.085673 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475967 5.984983 4.539081 0.000000 45 H 4.538463 7.176859 6.087656 1.771930 0.000000 46 H 3.518032 6.435843 6.082565 4.762058 4.411470 47 H 4.911871 6.909256 6.005757 4.906651 4.853117 48 H 3.563963 5.172007 4.573557 4.424031 4.756350 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729715 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4709275537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4284711693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000030 -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 6.22D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3669 3481. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3287 3002. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 0.000002528 0.000001624 2 9 0.000000934 0.000001974 0.000000988 3 9 -0.000001270 -0.000000571 -0.000000898 4 8 -0.000000125 -0.000001201 0.000000715 5 7 0.000001756 0.000000485 0.000000070 6 7 0.000001676 -0.000001028 -0.000000080 7 7 0.000002458 -0.000000843 -0.000001300 8 7 0.000000725 0.000000640 -0.000000958 9 7 -0.000000977 -0.000003396 -0.000001314 10 6 0.000001323 -0.000002432 -0.000000468 11 6 0.000001717 -0.000001124 0.000000196 12 6 0.000001366 0.000000085 0.000000700 13 6 -0.000000864 0.000000850 -0.000000206 14 6 -0.000001323 0.000001384 0.000001148 15 6 -0.000001882 0.000001617 0.000000423 16 6 -0.000000282 0.000000319 0.000000634 17 6 -0.000000057 0.000001280 0.000000546 18 6 -0.000000156 0.000000901 0.000000239 19 6 0.000001688 -0.000002014 -0.000002616 20 6 -0.000000023 -0.000000180 -0.000000530 21 6 0.000000198 -0.000000104 0.000000293 22 6 -0.000000114 -0.000001003 -0.000000352 23 6 -0.000000794 -0.000001969 -0.000000572 24 6 -0.000000388 -0.000001922 -0.000001772 25 6 -0.000000151 -0.000001065 -0.000001011 26 6 -0.000000328 0.000000566 0.000000191 27 6 -0.000001189 -0.000000023 -0.000000016 28 6 -0.000001245 -0.000000063 0.000000201 29 6 -0.000001006 0.000001066 0.000000165 30 6 -0.000000389 0.000001125 0.000001009 31 6 -0.000000302 0.000001217 0.000000778 32 1 0.000002468 -0.000002313 -0.000001011 33 1 0.000001861 0.000000239 0.000000797 34 1 -0.000000176 -0.000000272 -0.000000640 35 1 -0.000000151 0.000001242 0.000001465 36 1 0.000000480 0.000001478 0.000001129 37 1 0.000000970 0.000000041 0.000000324 38 1 0.000000804 -0.000001109 -0.000000431 39 1 -0.000000949 -0.000002274 -0.000001724 40 1 -0.000000938 -0.000000875 -0.000000750 41 1 -0.000000924 -0.000000711 -0.000000560 42 1 -0.000001079 0.000000746 0.000000288 43 1 -0.000000129 0.000001832 0.000001111 44 1 0.000001782 0.000000528 0.000000827 45 1 0.000001022 0.000000463 0.000000131 46 1 -0.000001937 0.000000474 0.000000093 47 1 -0.000002007 0.000001961 0.000000583 48 1 -0.000001861 0.000001450 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002131 RMS 0.000000317 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= 1.36D-10 DEPred=-2.40D-11 R=-5.65D+00 Trust test=-5.65D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00007 0.00292 0.00393 0.00424 0.00683 Eigenvalues --- 0.00851 0.00999 0.01149 0.01481 0.01563 Eigenvalues --- 0.01609 0.01753 0.01811 0.01903 0.02008 Eigenvalues --- 0.02068 0.02119 0.02144 0.02174 0.02190 Eigenvalues --- 0.02207 0.02215 0.02234 0.02242 0.02296 Eigenvalues --- 0.02339 0.02366 0.02370 0.02522 0.02569 Eigenvalues --- 0.02669 0.02980 0.03398 0.04283 0.04572 Eigenvalues --- 0.04891 0.05027 0.05428 0.05510 0.05628 Eigenvalues --- 0.05767 0.05946 0.06202 0.06525 0.07188 Eigenvalues --- 0.08196 0.08609 0.08890 0.09187 0.11600 Eigenvalues --- 0.12816 0.13743 0.14186 0.14543 0.14878 Eigenvalues --- 0.15342 0.15542 0.15754 0.15907 0.15959 Eigenvalues --- 0.15995 0.16012 0.16062 0.16273 0.16920 Eigenvalues --- 0.18767 0.19426 0.19742 0.20540 0.21053 Eigenvalues --- 0.21577 0.22032 0.22207 0.22534 0.22800 Eigenvalues --- 0.23445 0.23593 0.24230 0.24526 0.24659 Eigenvalues --- 0.25055 0.25137 0.25745 0.26919 0.28382 Eigenvalues --- 0.28785 0.29288 0.29956 0.31465 0.31818 Eigenvalues --- 0.32005 0.33161 0.33557 0.34055 0.34396 Eigenvalues --- 0.34508 0.34746 0.34821 0.35270 0.35363 Eigenvalues --- 0.35389 0.35504 0.35565 0.35622 0.35688 Eigenvalues --- 0.35789 0.35969 0.36160 0.36382 0.37032 Eigenvalues --- 0.37556 0.39598 0.40075 0.41136 0.41655 Eigenvalues --- 0.42129 0.43312 0.43988 0.44742 0.45507 Eigenvalues --- 0.46019 0.46090 0.47127 0.47429 0.48103 Eigenvalues --- 0.48159 0.49096 0.49463 0.50591 0.50965 Eigenvalues --- 0.51297 0.52137 0.53459 0.55688 0.60218 Eigenvalues --- 0.63165 0.65478 1.26077 Eigenvalue 1 is 7.39D-05 Eigenvector: D58 D59 D57 D55 D56 1 -0.28802 -0.28769 -0.28209 -0.27875 -0.27842 D54 D61 D62 D60 D33 1 -0.27282 -0.27019 -0.26986 -0.26426 0.12051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-5.49551834D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02873 0.06250 0.04623 0.74264 0.11991 Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.183220D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927869 6.677464 2 9 0 -2.006636 10.812444 2.835598 3 9 0 2.412504 9.468886 0.000280 4 8 0 1.072998 8.393401 4.471685 5 7 0 1.117131 11.170060 5.084228 6 7 0 2.152186 10.906946 5.913880 7 7 0 2.698815 12.551865 4.461760 8 7 0 -0.511443 7.358173 6.486301 9 7 0 3.789843 4.281533 11.978323 10 6 0 3.071482 11.760112 5.502107 11 6 0 1.463173 12.146050 4.227235 12 6 0 -0.104860 10.396225 5.145462 13 6 0 -0.064425 9.169053 4.193658 14 6 0 -1.365212 8.319587 4.372329 15 6 0 -1.373901 7.104402 3.433680 16 6 0 -1.499462 7.859424 5.800516 17 6 0 -2.209274 7.235713 8.040678 18 6 0 -0.890987 7.007059 7.765402 19 6 0 2.997823 4.743897 11.268241 20 6 0 0.109627 6.428810 8.681402 21 6 0 -0.108396 6.398291 10.064245 22 6 0 0.832827 5.843370 10.916331 23 6 0 2.017455 5.315862 10.389502 24 6 0 2.251171 5.348575 9.010395 25 6 0 1.300476 5.902323 8.167268 26 6 0 0.062706 9.652301 2.751561 27 6 0 1.188249 9.325197 1.997437 28 6 0 1.313650 9.799299 0.701842 29 6 0 0.353460 10.599914 0.105921 30 6 0 -0.775101 10.932385 0.846873 31 6 0 -0.898902 10.457691 2.141347 32 1 0 4.042803 11.817560 5.972700 33 1 0 0.793147 12.525559 3.469300 34 1 0 0.904160 7.946050 5.320583 35 1 0 -2.219743 8.957254 4.136002 36 1 0 -2.757797 7.022126 8.945902 37 1 0 -1.011527 6.825442 10.485916 38 1 0 0.658260 5.825218 11.985887 39 1 0 3.169817 4.939994 8.605221 40 1 0 1.475235 5.923945 7.098103 41 1 0 1.961447 8.705076 2.430505 42 1 0 0.486028 10.953347 -0.909337 43 1 0 -1.558335 11.555688 0.432435 44 1 0 -0.946321 11.045120 4.900989 45 1 0 -0.210032 10.061577 6.177803 46 1 0 -0.494860 6.482300 3.614841 47 1 0 -2.270624 6.503214 3.600046 48 1 0 -1.365101 7.426820 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904428 0.000000 3 F 8.727994 5.419684 0.000000 4 O 4.649052 4.244136 4.790032 0.000000 5 N 5.471978 3.865507 5.515298 2.843764 0.000000 6 N 5.994151 5.174993 6.091506 3.092326 1.352365 7 N 7.660697 5.273637 5.430611 4.464997 2.190564 8 N 2.553177 5.243588 7.421121 2.764205 4.375905 9 N 9.348821 12.642839 13.125518 8.979884 10.105629 10 C 7.269406 5.813401 5.996171 4.048512 2.083812 11 C 6.607060 3.969223 5.092699 3.780789 1.344149 12 C 4.096410 3.020838 5.802584 2.419220 1.447699 13 C 4.035565 2.883964 4.879497 1.404516 2.488618 14 C 2.848938 2.997883 5.891251 2.441350 3.846301 15 C 3.717711 3.808889 5.631686 2.954029 5.045704 16 C 1.733226 4.215245 7.178898 2.944227 4.280180 17 C 1.717993 6.318775 9.539177 4.985104 5.940089 18 C 2.539593 6.326816 8.790379 4.077715 5.343390 19 C 8.191560 11.531754 12.232542 7.950913 9.114527 20 C 3.986052 7.607118 9.481940 4.744409 6.036073 21 C 4.704279 8.679942 10.819745 6.054162 7.005160 22 C 6.078594 9.902146 11.610337 6.934970 7.903663 23 C 6.760580 10.171882 11.195518 6.736751 7.951614 24 C 6.292502 9.279596 9.908843 5.590970 7.112702 25 C 4.975481 7.966993 8.980906 4.462572 6.106374 26 C 5.265272 2.373851 3.622808 2.358887 2.976029 27 C 6.429398 3.622390 2.346931 2.646399 3.596784 28 C 7.599780 4.074761 1.344932 4.030655 4.595967 29 C 7.843667 3.614742 2.351605 4.944323 5.068708 30 C 6.923982 2.342241 3.608237 4.795953 4.646742 31 C 5.600105 1.354588 4.065380 3.685126 3.637638 32 H 8.070160 6.888205 6.621476 4.774688 3.125411 33 H 6.764999 3.342922 4.898946 4.261199 2.133152 34 H 4.126562 4.781642 5.735831 0.974299 3.239671 35 H 2.848935 2.275565 6.230865 3.357493 4.114654 36 H 2.453865 7.229562 10.618041 6.047644 6.865344 37 H 4.432323 8.684112 11.342855 6.555511 7.251561 38 H 6.777275 10.756481 12.649446 7.951780 8.741327 39 H 7.114963 9.724705 9.753430 5.780034 7.444772 40 H 4.914963 7.361372 7.989003 3.627407 5.630778 41 H 6.571624 4.511185 2.587055 2.247866 3.719041 42 H 8.877837 4.500863 2.596601 5.987758 6.030595 43 H 7.363385 2.555109 4.506557 5.765372 5.380150 44 H 4.130568 2.333290 6.146801 3.360590 2.075337 45 H 3.542135 3.868064 6.737267 2.709209 2.045972 46 H 4.208268 4.652186 5.517020 2.616231 5.170368 47 H 3.467250 4.384465 6.609479 3.938575 5.954757 48 H 4.613260 3.474547 4.914430 3.348367 5.237518 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473966 6.432648 0.000000 9 N 9.129922 11.228867 7.624243 0.000000 10 C 1.320059 1.359439 5.760474 9.919000 0.000000 11 C 2.203382 1.321551 5.650332 11.284653 2.088278 12 C 2.438351 3.602058 3.345582 9.962237 3.475130 13 C 3.300424 4.376161 2.955558 9.967158 4.273118 14 C 4.630647 5.868261 2.474291 10.036514 5.726943 15 C 5.748393 6.878867 3.182251 10.375151 6.761321 16 C 4.757601 6.437141 1.302971 8.885007 6.016473 17 C 6.084698 8.072141 2.305149 7.760260 7.402765 18 C 5.281870 7.385499 1.379650 6.862023 6.589020 19 C 8.207768 10.362526 6.482002 1.159867 9.081906 20 C 5.646674 7.874076 2.463314 5.387437 6.877739 21 C 6.531747 8.782638 3.726326 4.831214 7.724885 22 C 7.239132 9.494594 4.871023 3.508718 8.326659 23 C 7.163070 9.378812 5.079502 2.595293 8.156346 24 C 6.363465 8.530993 4.247538 3.509229 7.354509 25 C 5.554225 7.739673 2.868484 4.831982 6.674822 26 C 3.992534 4.275667 4.420515 11.307955 4.589239 27 C 4.332393 4.331983 5.187295 11.481504 4.664557 28 C 5.394012 4.861305 6.538350 12.795949 5.475154 29 C 6.087863 5.318283 7.208758 13.881088 6.152441 30 C 5.851856 5.268607 6.681890 13.747063 6.095288 31 C 4.872676 4.765862 5.351239 12.525788 5.362365 32 H 2.099312 2.151382 6.394613 9.639669 1.080843 33 H 3.231543 2.148776 6.124225 12.220787 3.147860 34 H 3.267487 5.017160 1.925728 8.129044 4.390593 35 H 5.106458 6.100783 3.316512 10.930667 6.141606 36 H 6.956501 8.969958 3.347935 7.718680 8.263700 37 H 6.897193 9.102143 4.065810 5.634883 8.115436 38 H 8.057607 10.296802 5.827831 3.491394 9.115153 39 H 6.624455 8.679325 4.887647 3.492252 7.493530 40 H 5.166328 7.237180 2.525511 5.645483 6.257480 41 H 4.125351 4.412199 4.937491 10.680431 4.472155 42 H 7.023854 6.024979 8.283458 14.883550 6.960033 43 H 6.650945 5.945684 7.440726 14.656871 6.868666 44 H 3.262788 3.968654 4.036819 10.875018 4.124961 45 H 2.522771 4.196155 2.737593 9.113394 3.756317 46 H 5.645345 6.910603 3.002117 9.651419 6.643483 47 H 6.656420 7.875535 3.486565 10.576420 7.732458 48 H 6.074499 6.860993 4.184760 11.331377 6.938676 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760529 2.549245 1.563830 0.000000 15 C 5.839258 3.921322 2.560288 1.535517 0.000000 16 C 5.443122 2.968058 2.521200 1.506483 2.487516 17 C 7.220847 4.774901 4.810171 3.917143 4.683964 18 C 6.668578 4.355288 4.256146 3.668864 4.359644 19 C 10.330672 8.891787 8.888706 8.909278 9.277085 20 C 7.372823 5.318765 5.261090 4.931359 5.495076 21 C 8.341297 6.338605 6.491752 6.137497 6.787082 22 C 9.212227 7.410174 7.553778 7.333962 7.902526 23 C 9.215869 7.603570 7.587476 7.528026 7.942520 24 C 8.348966 6.779923 6.569550 6.589142 6.879231 25 C 7.384745 5.594769 5.322034 5.229782 5.568136 26 C 3.218340 2.512422 1.526216 2.538103 3.003483 27 C 3.606216 3.567813 2.533171 3.629260 3.682301 28 C 4.237687 4.702579 3.806452 4.778946 4.684906 29 C 4.539519 5.064437 4.351044 5.133806 5.126047 30 C 4.231986 4.383441 3.849074 4.427616 4.658711 31 C 3.575036 3.107891 2.562991 3.125095 3.624955 32 H 3.131939 4.461795 5.200856 6.636537 7.615849 33 H 1.080476 2.854820 3.539246 4.812918 5.838348 34 H 4.375832 2.655588 1.924540 2.487723 3.075441 35 H 4.872435 2.749979 2.166467 1.092105 2.154475 36 H 8.144753 5.732885 5.869188 4.953813 5.683882 37 H 8.579283 6.487911 6.781005 6.303452 7.067048 38 H 10.039795 8.262438 8.510132 8.263328 8.882918 39 H 8.602711 7.243197 6.914271 7.064383 7.216292 40 H 6.852490 5.129405 4.619208 4.608371 4.789473 41 H 3.913671 3.807966 2.725461 3.871168 3.833153 42 H 5.362996 6.109020 5.433899 6.185449 6.093892 43 H 4.886568 5.066515 4.698361 5.102197 5.371726 44 H 2.733433 1.090362 2.190362 2.807754 4.226710 45 H 3.308981 1.090311 2.180512 2.762012 4.198772 46 H 6.023868 4.220629 2.781895 2.169544 1.092036 47 H 6.795307 4.715335 3.510895 2.171497 1.092344 48 H 5.800457 4.242351 2.824875 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734862 6.613635 5.702159 0.000000 20 C 3.596572 2.537503 1.474671 4.227569 0.000000 21 C 4.716922 3.034763 2.503542 3.719573 1.400257 22 C 5.972907 4.411619 3.775455 2.453546 2.420882 23 C 6.316423 5.202695 4.266741 1.435426 2.792143 24 C 5.538496 4.939353 3.764802 2.453771 2.421023 25 C 4.155888 3.756634 2.486855 3.720077 1.399872 26 C 3.866639 6.243120 5.748516 10.258713 6.749527 27 C 4.882181 7.240847 6.554877 10.498127 7.363957 28 C 6.137849 8.534722 7.908914 11.833948 8.745470 29 C 6.585743 8.991430 8.551310 12.879557 9.539205 30 C 5.874212 8.214199 7.955354 12.693985 9.079911 31 C 4.527823 6.848381 6.598251 11.451293 7.747344 32 H 6.812722 8.022364 7.120182 8.897835 7.200387 33 H 5.697670 7.608844 7.193514 11.235584 8.050066 34 H 2.452598 4.194874 3.175122 7.071905 3.772055 35 H 2.120057 4.267354 4.329134 9.790006 5.699093 36 H 3.489689 1.079781 2.208798 6.611411 2.940087 37 H 4.822880 2.753563 2.729233 4.584730 2.161152 38 H 6.859488 5.077098 4.648592 2.675411 3.403666 39 H 6.179936 5.875683 4.633377 2.675765 3.403988 40 H 3.778708 4.023033 2.686528 4.593565 2.150955 41 H 4.904079 7.143387 6.283373 9.740154 6.905385 42 H 7.650925 10.059236 9.629146 13.898194 10.611097 43 H 6.517832 8.773327 8.654929 13.585793 9.854564 44 H 3.356154 5.095516 4.951148 9.787931 6.059445 45 H 2.579623 3.931003 3.509167 8.029983 4.423482 46 H 2.771799 4.805713 4.202314 8.590426 5.102774 47 H 2.697418 4.501059 4.416724 9.468524 5.611712 48 H 3.440358 5.716473 5.412462 10.249604 6.538440 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386118 0.000000 26 C 8.005823 9.042374 8.997994 7.904710 6.702558 27 C 8.678793 9.581029 9.337511 8.131722 7.056591 28 C 10.061991 10.964322 10.698006 9.472062 8.421353 29 C 10.818279 11.820299 11.680845 10.510353 9.378140 30 C 10.293806 11.396381 11.419522 10.343131 9.121278 31 C 8.937334 10.064353 10.147690 9.121943 7.867678 32 H 7.958748 8.392520 8.116789 7.367856 6.879427 33 H 9.047071 10.005574 10.068161 9.183609 8.136064 34 H 5.091478 5.978189 5.818183 4.709143 3.526684 35 H 6.793389 8.061472 8.385693 7.534676 6.162438 36 H 2.942650 4.262000 5.272414 5.281543 4.281333 37 H 1.084394 2.133393 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873015 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872731 3.390734 2.142426 1.083569 41 H 8.238901 9.026206 8.650754 7.392225 6.418937 42 H 11.896275 12.887147 12.719681 11.529539 10.419257 43 H 11.021471 12.176220 12.282707 11.252644 9.998049 44 H 6.996738 8.149105 8.469483 7.717629 6.493461 45 H 5.341763 6.429190 6.724725 6.024408 4.851701 46 H 6.461518 7.448674 7.319039 6.159385 4.927899 47 H 6.817045 7.974637 8.117521 7.145048 5.828665 48 H 7.844075 8.946208 8.938014 7.824621 6.542548 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559250 5.492091 6.269258 7.036548 7.090122 33 H 3.050297 3.544687 3.919470 3.900481 3.445973 34 H 3.196751 3.609162 4.993495 5.876986 5.634909 35 H 2.758503 4.040204 4.998736 5.055814 4.099573 36 H 7.296774 8.316043 9.604889 10.031238 9.209532 37 H 8.304539 9.118227 10.487058 11.128977 10.480173 38 H 10.013692 10.597164 11.981341 12.807194 12.337557 39 H 8.131747 8.174315 9.461586 10.592670 10.567076 40 H 5.898161 6.137399 7.480417 8.486087 8.320238 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410132 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993136 4.928729 4.988017 4.059296 45 H 3.461362 4.469105 5.690039 6.121689 5.431061 46 H 3.332422 3.678439 4.770613 5.476030 5.248184 47 H 4.010124 4.742968 5.666637 5.989797 5.425320 48 H 2.668715 3.205874 3.956591 4.270773 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399137 0.000000 33 H 2.983717 4.162756 0.000000 34 H 4.434740 5.026423 4.940798 0.000000 35 H 2.823930 7.125608 4.717500 3.490636 0.000000 36 H 7.846054 8.836531 8.537573 5.235122 5.212423 37 H 9.101525 8.416450 9.218519 5.621947 6.806307 38 H 10.990884 9.139022 10.837206 6.998905 8.928228 39 H 9.422373 7.415739 9.463987 4.995840 8.072153 40 H 7.124662 6.526380 7.564044 2.752201 5.623866 41 H 3.367027 5.154294 4.127968 3.169626 4.522683 42 H 3.386795 7.794866 4.662471 6.930409 6.063087 43 H 2.135610 7.882630 3.961397 6.556475 4.572279 44 H 2.821869 5.161064 2.695771 3.633810 2.562420 45 H 4.113930 4.605664 3.796520 2.540021 3.070411 46 H 4.258893 7.390188 6.180706 2.647522 3.061409 47 H 4.432529 8.586683 6.758138 3.888609 2.512398 48 H 3.076590 7.833197 5.640907 3.742568 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726897 2.457346 0.000000 39 H 6.291896 4.957376 4.303539 0.000000 40 H 4.747518 4.298135 4.956575 2.472078 0.000000 41 H 8.219123 8.789838 10.064652 7.332333 5.455049 42 H 11.095162 12.212046 13.878551 11.571082 9.507497 43 H 9.719620 11.124150 13.085635 11.528975 9.238518 44 H 5.985586 7.000096 8.945269 8.242359 6.075992 45 H 4.836501 5.447459 7.241168 6.598966 4.561478 46 H 5.816571 6.899012 8.475604 6.380631 4.040563 47 H 5.393031 7.007451 8.908444 7.556046 5.157850 48 H 6.714296 8.125807 9.936702 8.085628 5.700117 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475960 5.984976 4.539077 0.000000 45 H 4.538464 7.176859 6.087655 1.771929 0.000000 46 H 3.518071 6.435883 6.082594 4.762071 4.411476 47 H 4.911868 6.909222 6.005715 4.906642 4.853125 48 H 3.563915 5.171985 4.573553 4.424023 4.756337 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729462934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304898669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000017 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 9.10D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2928 901. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001871 0.000000958 2 9 0.000000427 0.000001633 0.000001168 3 9 -0.000001187 -0.000000699 -0.000000792 4 8 0.000000065 -0.000000546 -0.000000381 5 7 0.000001384 -0.000000455 -0.000000299 6 7 0.000001701 -0.000001113 -0.000000174 7 7 0.000002541 -0.000001770 -0.000000025 8 7 -0.000001343 0.000000534 0.000000185 9 7 0.000000192 -0.000003697 -0.000001438 10 6 0.000002730 -0.000001260 -0.000000946 11 6 0.000001547 -0.000000387 0.000000072 12 6 0.000000550 0.000000551 0.000000336 13 6 -0.000000392 0.000000253 0.000000082 14 6 -0.000000579 0.000001571 0.000000248 15 6 -0.000001919 0.000000981 0.000000163 16 6 0.000000047 0.000001623 0.000001004 17 6 0.000000371 0.000001465 0.000000639 18 6 0.000000065 -0.000000329 0.000000598 19 6 -0.000000683 -0.000001302 -0.000003113 20 6 -0.000000145 -0.000000099 -0.000000033 21 6 0.000000289 -0.000000840 0.000000444 22 6 0.000000751 -0.000000922 -0.000000591 23 6 -0.000000085 -0.000002108 -0.000000506 24 6 -0.000000416 -0.000001950 -0.000000933 25 6 0.000000208 -0.000000852 -0.000000694 26 6 -0.000000392 0.000000524 0.000000150 27 6 -0.000000607 -0.000000010 -0.000000525 28 6 -0.000001485 0.000000368 0.000000147 29 6 -0.000000883 0.000000293 0.000000085 30 6 -0.000000293 0.000001689 0.000000441 31 6 -0.000000027 0.000001551 0.000001255 32 1 0.000002052 -0.000002495 -0.000001054 33 1 0.000001700 -0.000000099 0.000000337 34 1 -0.000000460 -0.000000596 0.000000231 35 1 -0.000000297 0.000001851 0.000001233 36 1 0.000000396 0.000001628 0.000000858 37 1 0.000001178 0.000000123 0.000000371 38 1 0.000000759 -0.000001032 -0.000000576 39 1 -0.000001037 -0.000002250 -0.000001750 40 1 -0.000000953 -0.000001220 -0.000000619 41 1 -0.000001217 -0.000000548 -0.000000812 42 1 -0.000001052 0.000000798 0.000000250 43 1 -0.000000075 0.000001984 0.000001159 44 1 0.000001378 0.000000747 0.000001076 45 1 0.000001202 0.000000288 0.000000505 46 1 -0.000002011 0.000000846 -0.000000014 47 1 -0.000001853 0.000002025 0.000000807 48 1 -0.000002027 0.000001385 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001067 RMS 0.000000236 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= -1.95D-10 DEPred=-1.18D-10 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00106 0.00248 0.00422 0.00495 0.00647 Eigenvalues --- 0.00743 0.01049 0.01434 0.01453 0.01647 Eigenvalues --- 0.01804 0.01838 0.01846 0.01904 0.02029 Eigenvalues --- 0.02075 0.02110 0.02147 0.02182 0.02196 Eigenvalues --- 0.02208 0.02225 0.02235 0.02242 0.02332 Eigenvalues --- 0.02357 0.02388 0.02453 0.02568 0.02623 Eigenvalues --- 0.02681 0.03061 0.03793 0.04308 0.04493 Eigenvalues --- 0.04969 0.05008 0.05480 0.05503 0.05714 Eigenvalues --- 0.05725 0.06045 0.06448 0.06628 0.06951 Eigenvalues --- 0.08506 0.08677 0.09144 0.09515 0.11686 Eigenvalues --- 0.13609 0.13801 0.14147 0.14486 0.15019 Eigenvalues --- 0.15486 0.15636 0.15763 0.15852 0.15939 Eigenvalues --- 0.15978 0.15981 0.16019 0.16311 0.17287 Eigenvalues --- 0.18576 0.19443 0.19676 0.20454 0.21405 Eigenvalues --- 0.21692 0.22241 0.22342 0.22587 0.22857 Eigenvalues --- 0.23476 0.23605 0.24212 0.24537 0.24742 Eigenvalues --- 0.25131 0.25221 0.25779 0.27160 0.27709 Eigenvalues --- 0.29083 0.29217 0.30177 0.31324 0.32034 Eigenvalues --- 0.32775 0.32899 0.33754 0.34362 0.34452 Eigenvalues --- 0.34611 0.34795 0.34830 0.35171 0.35356 Eigenvalues --- 0.35501 0.35538 0.35611 0.35637 0.35767 Eigenvalues --- 0.35820 0.36144 0.36338 0.36731 0.36979 Eigenvalues --- 0.37785 0.38716 0.40034 0.41285 0.41950 Eigenvalues --- 0.42333 0.43320 0.44103 0.44625 0.45662 Eigenvalues --- 0.46002 0.46325 0.46969 0.47571 0.48066 Eigenvalues --- 0.48377 0.49237 0.49292 0.51152 0.51389 Eigenvalues --- 0.51919 0.52557 0.53140 0.55791 0.60217 Eigenvalues --- 0.63013 0.65537 1.25740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-3.48033074D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16159 0.07007 0.26475 0.03393 0.46965 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.370402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927875 6.677471 2 9 0 -2.006627 10.812448 2.835594 3 9 0 2.412515 9.468873 0.000287 4 8 0 1.072997 8.393403 4.471696 5 7 0 1.117126 11.170073 5.084217 6 7 0 2.152184 10.906968 5.913870 7 7 0 2.698802 12.551882 4.461740 8 7 0 -0.511446 7.358169 6.486306 9 7 0 3.789842 4.281514 11.978321 10 6 0 3.071475 11.760137 5.502090 11 6 0 1.463162 12.146060 4.227219 12 6 0 -0.104862 10.396232 5.145459 13 6 0 -0.064424 9.169055 4.193661 14 6 0 -1.365213 8.319592 4.372335 15 6 0 -1.373910 7.104409 3.433683 16 6 0 -1.499461 7.859429 5.800523 17 6 0 -2.209276 7.235710 8.040682 18 6 0 -0.890989 7.007050 7.765407 19 6 0 2.997827 4.743887 11.268238 20 6 0 0.109626 6.428800 8.681406 21 6 0 -0.108398 6.398274 10.064250 22 6 0 0.832829 5.843356 10.916335 23 6 0 2.017457 5.315853 10.389505 24 6 0 2.251174 5.348570 9.010398 25 6 0 1.300478 5.902319 8.167272 26 6 0 0.062711 9.652298 2.751562 27 6 0 1.188255 9.325191 1.997441 28 6 0 1.313659 9.799291 0.701845 29 6 0 0.353473 10.599906 0.105920 30 6 0 -0.775087 10.932384 0.846871 31 6 0 -0.898892 10.457693 2.141346 32 1 0 4.042796 11.817593 5.972681 33 1 0 0.793132 12.525560 3.469282 34 1 0 0.904154 7.946051 5.320593 35 1 0 -2.219743 8.957262 4.136013 36 1 0 -2.757802 7.022127 8.945905 37 1 0 -1.011530 6.825420 10.485924 38 1 0 0.658260 5.825203 11.985890 39 1 0 3.169819 4.939990 8.605220 40 1 0 1.475237 5.923940 7.098107 41 1 0 1.961450 8.705067 2.430509 42 1 0 0.486044 10.953337 -0.909338 43 1 0 -1.558317 11.555691 0.432430 44 1 0 -0.946327 11.045122 4.900987 45 1 0 -0.210028 10.061588 6.177802 46 1 0 -0.494857 6.482318 3.614823 47 1 0 -2.270622 6.503210 3.600070 48 1 0 -1.365140 7.426828 2.390114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649048 4.244137 4.790036 0.000000 5 N 5.471982 3.865493 5.515293 2.843770 0.000000 6 N 5.994158 5.174980 6.091498 3.092333 1.352365 7 N 7.660701 5.273617 5.430605 4.465007 2.190564 8 N 2.553176 5.243597 7.421123 2.764204 4.375924 9 N 9.348824 12.642848 13.125510 8.979883 10.105657 10 C 7.269413 5.813384 5.996161 4.048522 2.083812 11 C 6.607062 3.969203 5.092696 3.780798 1.344149 12 C 4.096412 3.020832 5.802584 2.419222 1.447700 13 C 4.035565 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997885 5.891254 2.441350 3.846300 15 C 3.717710 3.808884 5.631689 2.954036 5.045706 16 C 1.733226 4.215252 7.178900 2.944223 4.280185 17 C 1.717993 6.318787 9.539178 4.985101 5.940105 18 C 2.539594 6.326829 8.790381 4.077714 5.343413 19 C 8.191563 11.531760 12.232531 7.950907 9.114550 20 C 3.986055 7.607130 9.481939 4.744408 6.036099 21 C 4.704284 8.679958 10.819747 6.054163 7.005190 22 C 6.078599 9.902159 11.610335 6.934968 7.903690 23 C 6.760585 10.171892 11.195512 6.736748 7.951638 24 C 6.292507 9.279603 9.908836 5.590968 7.112724 25 C 4.975485 7.967001 8.980901 4.462570 6.106396 26 C 5.265276 2.373851 3.622808 2.358889 2.976023 27 C 6.429401 3.622389 2.346930 2.646404 3.596782 28 C 7.599784 4.074760 1.344933 4.030659 4.595960 29 C 7.843673 3.614742 2.351606 4.944327 5.068698 30 C 6.923991 2.342241 3.608237 4.795957 4.646727 31 C 5.600112 1.354588 4.065380 3.685128 3.637624 32 H 8.070167 6.888189 6.621464 4.774698 3.125411 33 H 6.764998 3.342897 4.898945 4.261206 2.133151 34 H 4.126554 4.781642 5.735835 0.974299 3.239683 35 H 2.848932 2.275571 6.230874 3.357493 4.114647 36 H 2.453863 7.229571 10.618042 6.047641 6.865359 37 H 4.432329 8.684133 11.342861 6.555514 7.251594 38 H 6.777278 10.756494 12.649444 7.951778 8.741355 39 H 7.114966 9.724708 9.753418 5.780030 7.444792 40 H 4.914968 7.361380 7.988998 3.627407 5.630799 41 H 6.571626 4.511185 2.587052 2.247872 3.719047 42 H 8.877844 4.500863 2.596602 5.987763 6.030584 43 H 7.363396 2.555110 4.506558 5.765375 5.380132 44 H 4.130565 2.333286 6.146808 3.360591 2.075338 45 H 3.542140 3.868063 6.737265 2.709206 2.045973 46 H 4.208284 4.652169 5.516991 2.616227 5.170363 47 H 3.467239 4.384479 6.609490 3.938572 5.954758 48 H 4.613249 3.474534 4.914458 3.348397 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473989 6.432668 0.000000 9 N 9.129958 11.228907 7.624245 0.000000 10 C 1.320060 1.359439 5.760498 9.919044 0.000000 11 C 2.203381 1.321552 5.650349 11.284684 2.088278 12 C 2.438352 3.602059 3.345595 9.962253 3.475132 13 C 3.300426 4.376164 2.955564 9.967164 4.273121 14 C 4.630651 5.868261 2.474293 10.036518 5.726946 15 C 5.748402 6.878870 3.182255 10.375158 6.761329 16 C 4.757610 6.437147 1.302971 8.885009 6.016481 17 C 6.084718 8.072158 2.305148 7.760263 7.402785 18 C 5.281898 7.385525 1.379651 6.862024 6.589049 19 C 8.207798 10.362559 6.482002 1.159868 9.081942 20 C 5.646706 7.874107 2.463315 5.387436 6.877774 21 C 6.531784 8.782675 3.726329 4.831213 7.724926 22 C 7.239166 9.494628 4.871025 3.508717 8.326697 23 C 7.163102 9.378846 5.079504 2.595292 8.156383 24 C 6.363496 8.531024 4.247540 3.509227 7.354544 25 C 5.554254 7.739701 2.868486 4.831981 6.674854 26 C 3.992529 4.275661 4.420520 11.307957 4.589233 27 C 4.332389 4.331981 5.187299 11.481502 4.664552 28 C 5.394003 4.861294 6.538354 12.795946 5.475142 29 C 6.087851 5.318265 7.208763 13.881088 6.152424 30 C 5.851841 5.268582 6.681897 13.747066 6.095267 31 C 4.872663 4.765843 5.351246 12.525793 5.362348 32 H 2.099312 2.151382 6.394638 9.639719 1.080842 33 H 3.231543 2.148777 6.124238 12.220814 3.147860 34 H 3.267505 5.017178 1.925724 8.129044 4.390613 35 H 5.106454 6.100777 3.316513 10.930669 6.141602 36 H 6.956521 8.969975 3.347934 7.718688 8.263721 37 H 6.897231 9.102182 4.065815 5.634881 8.115477 38 H 8.057641 10.296838 5.827832 3.491395 9.115192 39 H 6.624483 8.679354 4.887648 3.492252 7.493564 40 H 5.166357 7.237207 2.525515 5.645480 6.257511 41 H 4.125355 4.412208 4.937493 10.680428 4.472161 42 H 7.023841 6.024958 8.283464 14.883550 6.960014 43 H 6.650927 5.945653 7.440735 14.656877 6.868640 44 H 3.262788 3.968656 4.036827 10.875033 4.124962 45 H 2.522771 4.196156 2.737609 9.113410 3.756318 46 H 5.645350 6.910596 3.002134 9.651439 6.643484 47 H 6.656423 7.875537 3.486547 10.576400 7.732462 48 H 6.074521 6.861009 4.184770 11.331397 6.938698 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760527 2.549243 1.563829 0.000000 15 C 5.839257 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968061 2.521201 1.506484 2.487518 17 C 7.220861 4.774911 4.810175 3.917144 4.683963 18 C 6.668599 4.355304 4.256154 3.668869 4.359647 19 C 10.330698 8.891800 8.888709 8.909280 9.277090 20 C 7.372849 5.318782 5.261098 4.931364 5.495082 21 C 8.341329 6.338626 6.491762 6.137503 6.787087 22 C 9.212256 7.410192 7.553786 7.333967 7.902533 23 C 9.215895 7.603585 7.587481 7.528031 7.942528 24 C 8.348990 6.779937 6.569555 6.589147 6.879240 25 C 7.384767 5.594782 5.322039 5.229787 5.568144 26 C 3.218334 2.512422 1.526216 2.538105 3.003483 27 C 3.606215 3.567814 2.533173 3.629263 3.682303 28 C 4.237680 4.702579 3.806453 4.778949 4.684908 29 C 4.539505 5.064436 4.351045 5.133810 5.126047 30 C 4.231964 4.383438 3.849075 4.427621 4.658711 31 C 3.575017 3.107886 2.562990 3.125098 3.624954 32 H 3.131939 4.461796 5.200858 6.636541 7.615860 33 H 1.080476 2.854820 3.539245 4.812912 5.838341 34 H 4.375847 2.655593 1.924541 2.487721 3.075446 35 H 4.872426 2.749971 2.166467 1.092105 2.154476 36 H 8.144766 5.732893 5.869191 4.953813 5.683882 37 H 8.579317 6.487935 6.781018 6.303461 7.067054 38 H 10.039825 8.262455 8.510139 8.263332 8.882924 39 H 8.602733 7.243207 6.914273 7.064386 7.216299 40 H 6.852512 5.129419 4.619214 4.608378 4.789483 41 H 3.913680 3.807971 2.725465 3.871171 3.833157 42 H 5.362981 6.109018 5.433901 6.185453 6.093891 43 H 4.886541 5.066510 4.698362 5.102203 5.371726 44 H 2.733434 1.090362 2.190363 2.807748 4.226704 45 H 3.308981 1.090311 2.180512 2.762013 4.198776 46 H 6.023855 4.220624 2.781884 2.169544 1.092036 47 H 6.795308 4.715333 3.510895 2.171497 1.092344 48 H 5.800465 4.242357 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764804 2.453768 2.421024 25 C 4.155891 3.756638 2.486856 3.720074 1.399873 26 C 3.866642 6.243125 5.748523 10.258713 6.749533 27 C 4.882182 7.240850 6.554881 10.498123 7.363961 28 C 6.137852 8.534726 7.908918 11.833942 8.745473 29 C 6.585748 8.991437 8.551318 12.879554 9.539211 30 C 5.874219 8.214208 7.955365 12.693986 9.079920 31 C 4.527829 6.848390 6.598262 11.451295 7.747353 32 H 6.812731 8.022386 7.120212 8.897877 7.200424 33 H 5.697670 7.608854 7.193532 11.235606 8.050087 34 H 2.452590 4.194867 3.175118 7.071902 3.772053 35 H 2.120057 4.267352 4.329136 9.790006 5.699095 36 H 3.489688 1.079781 2.208798 6.611420 2.940092 37 H 4.822886 2.753569 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403666 39 H 6.179937 5.875687 4.633378 2.675762 3.403989 40 H 3.778712 4.023037 2.686530 4.593561 2.150956 41 H 4.904080 7.143389 6.283376 9.740148 6.905387 42 H 7.650930 10.059242 9.629154 13.898190 10.611103 43 H 6.517840 8.773339 8.654941 13.585796 9.854575 44 H 3.356153 5.095521 4.951160 9.787941 6.059458 45 H 2.579629 3.931018 3.509188 8.029995 4.423502 46 H 2.771813 4.805733 4.202335 8.590446 5.102797 47 H 2.697408 4.501040 4.416704 9.468504 5.611693 48 H 3.440360 5.716469 5.412468 10.249622 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005832 9.042380 8.997997 7.904712 6.702561 27 C 8.678799 9.581032 9.337510 8.131720 7.056590 28 C 10.061997 10.964324 10.698004 9.472059 8.421351 29 C 10.818288 11.820305 11.680846 10.510353 9.378141 30 C 10.293819 11.396390 11.419527 10.343133 9.121283 31 C 8.937346 10.064362 10.147696 9.121947 7.867683 32 H 7.958791 8.392562 8.116831 7.367896 6.879463 33 H 9.047098 10.005599 10.068184 9.183628 8.136082 34 H 5.091478 5.978188 5.818182 4.709142 3.526683 35 H 6.793393 8.061475 8.385696 7.534679 6.162442 36 H 2.942657 4.262009 5.272423 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147629 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238905 9.026207 8.650753 7.392222 6.418935 42 H 11.896284 12.887152 12.719681 11.529538 10.419258 43 H 11.021486 12.176231 12.282714 11.252648 9.998055 44 H 6.996756 8.149120 8.469496 7.717640 6.493471 45 H 5.341786 6.429209 6.724740 6.024422 4.851715 46 H 6.461542 7.448698 7.319063 6.159407 4.927922 47 H 6.817026 7.974619 8.117503 7.145031 5.828649 48 H 7.844086 8.946222 8.938033 7.824643 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559243 5.492086 6.269245 7.036529 7.090100 33 H 3.050291 3.544686 3.919464 3.900467 3.445949 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758510 4.040212 4.998745 5.055825 4.099585 36 H 7.296778 8.316046 9.604892 10.031244 9.209540 37 H 8.304552 9.118237 10.487068 11.128991 10.480191 38 H 10.013699 10.597167 11.981344 12.807200 12.337567 39 H 8.131745 8.174309 9.461578 10.592665 10.567074 40 H 5.898164 6.137399 7.480416 8.486088 8.320242 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752843 3.993142 4.928735 4.988022 4.059298 45 H 3.461362 4.469105 5.690037 6.121688 5.431060 46 H 3.332397 3.678412 4.770585 5.476001 5.248160 47 H 4.010132 4.742976 5.666650 5.989814 5.425340 48 H 2.668730 3.205901 3.956615 4.270784 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399120 0.000000 33 H 2.983695 4.162756 0.000000 34 H 4.434742 5.026443 4.940808 0.000000 35 H 2.823940 7.125605 4.717489 3.490632 0.000000 36 H 7.846061 8.836554 8.537582 5.235116 5.212419 37 H 9.101542 8.416493 9.218550 5.621948 6.806313 38 H 10.990894 9.139065 10.837232 6.998903 8.928230 39 H 9.422373 7.415778 9.464004 4.995839 8.072154 40 H 7.124667 6.526414 7.564061 2.752203 5.623871 41 H 3.367027 5.154299 4.127976 3.169633 4.522690 42 H 3.386795 7.794845 4.662457 6.930414 6.063098 43 H 2.135611 7.882603 3.961367 6.556478 4.572291 44 H 2.821869 5.161064 2.695774 3.633812 2.562408 45 H 4.113929 4.605664 3.796520 2.540021 3.070407 46 H 4.258871 7.390192 6.180685 2.647527 3.061409 47 H 4.432545 8.586687 6.758135 3.888597 2.512408 48 H 3.076592 7.833223 5.640906 3.742593 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789846 10.064653 7.332327 5.455047 42 H 11.095168 12.212060 13.878557 11.571076 9.507498 43 H 9.719630 11.124170 13.085647 11.528975 9.238524 44 H 5.985590 7.000117 8.945284 8.242368 6.076003 45 H 4.836514 5.447486 7.241186 6.598977 4.561493 46 H 5.816593 6.899036 8.475627 6.380650 4.040585 47 H 5.393011 7.007433 8.908425 7.556029 5.157836 48 H 6.714290 8.125815 9.936714 8.085652 5.700142 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475968 5.984981 4.539076 0.000000 45 H 4.538466 7.176858 6.087653 1.771928 0.000000 46 H 3.518047 6.435853 6.082572 4.762061 4.411482 47 H 4.911871 6.909240 6.005738 4.906639 4.853123 48 H 3.563948 5.171995 4.573550 4.424019 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729715 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4716727082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4292162942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3663 3556. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001823 0.000001161 2 9 0.000000353 0.000001753 0.000001252 3 9 -0.000001643 -0.000000533 -0.000000667 4 8 -0.000000453 -0.000000245 -0.000000476 5 7 0.000001289 -0.000000560 0.000000053 6 7 0.000001796 -0.000001083 -0.000000461 7 7 0.000002094 -0.000001623 -0.000000420 8 7 -0.000000338 0.000000392 0.000000221 9 7 -0.000000032 -0.000003059 -0.000002028 10 6 0.000002245 -0.000001718 -0.000000543 11 6 0.000001768 -0.000000353 0.000000001 12 6 0.000001174 0.000000426 0.000000449 13 6 -0.000000091 0.000000313 0.000000307 14 6 -0.000000558 0.000001372 0.000000586 15 6 -0.000001843 0.000001302 0.000000455 16 6 -0.000000295 0.000001164 0.000000663 17 6 0.000000333 0.000001381 0.000000895 18 6 0.000000015 0.000000446 0.000000255 19 6 -0.000000111 -0.000002497 -0.000001416 20 6 -0.000000064 -0.000000332 -0.000000257 21 6 0.000000533 -0.000000249 -0.000000213 22 6 0.000000382 -0.000001122 -0.000000495 23 6 -0.000000012 -0.000001816 -0.000001235 24 6 -0.000000620 -0.000001653 -0.000001247 25 6 -0.000000696 -0.000001032 -0.000000745 26 6 -0.000000332 0.000000596 0.000000193 27 6 -0.000001020 -0.000000115 -0.000000118 28 6 -0.000000940 0.000000009 -0.000000364 29 6 -0.000000887 0.000000760 0.000000283 30 6 -0.000000360 0.000001307 0.000000859 31 6 -0.000000083 0.000001331 0.000000652 32 1 0.000002339 -0.000002450 -0.000001003 33 1 0.000001756 0.000000013 0.000000429 34 1 -0.000000367 -0.000000397 -0.000000214 35 1 -0.000000282 0.000001825 0.000001085 36 1 0.000000479 0.000001479 0.000001028 37 1 0.000000945 0.000000164 0.000000293 38 1 0.000000949 -0.000001122 -0.000000493 39 1 -0.000001004 -0.000002239 -0.000001583 40 1 -0.000001004 -0.000000926 -0.000000801 41 1 -0.000001054 -0.000000624 -0.000000564 42 1 -0.000000969 0.000000770 0.000000270 43 1 -0.000000099 0.000001872 0.000001202 44 1 0.000001447 0.000000818 0.000000932 45 1 0.000001226 0.000000256 0.000000456 46 1 -0.000001988 0.000000734 0.000000070 47 1 -0.000002015 0.000001934 0.000000719 48 1 -0.000001882 0.000001508 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000181 RMS 0.000000062 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= 1.03D-10 DEPred=-5.37D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00138 0.00201 0.00400 0.00436 0.00563 Eigenvalues --- 0.00845 0.00913 0.01147 0.01462 0.01548 Eigenvalues --- 0.01740 0.01772 0.01879 0.01987 0.02039 Eigenvalues --- 0.02088 0.02134 0.02149 0.02172 0.02193 Eigenvalues --- 0.02211 0.02218 0.02230 0.02267 0.02314 Eigenvalues --- 0.02337 0.02408 0.02477 0.02574 0.02663 Eigenvalues --- 0.02871 0.03307 0.03623 0.04030 0.04474 Eigenvalues --- 0.04669 0.04931 0.05140 0.05275 0.05506 Eigenvalues --- 0.05615 0.05784 0.06743 0.07043 0.07515 Eigenvalues --- 0.08296 0.08737 0.08972 0.09053 0.11922 Eigenvalues --- 0.12913 0.13357 0.14035 0.14284 0.14811 Eigenvalues --- 0.14932 0.15613 0.15712 0.15830 0.15942 Eigenvalues --- 0.15970 0.16011 0.16034 0.16188 0.17112 Eigenvalues --- 0.18172 0.19299 0.19577 0.20012 0.21009 Eigenvalues --- 0.21453 0.21710 0.22190 0.22474 0.22580 Eigenvalues --- 0.23057 0.23686 0.24276 0.24507 0.24843 Eigenvalues --- 0.25134 0.25619 0.26223 0.26908 0.27474 Eigenvalues --- 0.28386 0.29347 0.30628 0.31040 0.31657 Eigenvalues --- 0.32670 0.33338 0.33769 0.34323 0.34435 Eigenvalues --- 0.34536 0.34647 0.35089 0.35169 0.35356 Eigenvalues --- 0.35472 0.35540 0.35572 0.35644 0.35707 Eigenvalues --- 0.35793 0.35961 0.36164 0.36659 0.36851 Eigenvalues --- 0.38142 0.38944 0.39678 0.41383 0.41660 Eigenvalues --- 0.42437 0.43770 0.44386 0.44655 0.45317 Eigenvalues --- 0.45984 0.46314 0.46472 0.47065 0.47901 Eigenvalues --- 0.48383 0.48991 0.49408 0.50472 0.51173 Eigenvalues --- 0.51623 0.52228 0.53325 0.55712 0.59627 Eigenvalues --- 0.61992 0.66346 1.26672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-2.89814117D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.57422 0.17196 0.05522 0.18099 0.01761 Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.182867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927870 6.677465 2 9 0 -2.006632 10.812440 2.835598 3 9 0 2.412519 9.468903 0.000288 4 8 0 1.072997 8.393391 4.471685 5 7 0 1.117128 11.170060 5.084221 6 7 0 2.152189 10.906946 5.913866 7 7 0 2.698804 12.551870 4.461747 8 7 0 -0.511447 7.358164 6.486302 9 7 0 3.789844 4.281531 11.978325 10 6 0 3.071481 11.760115 5.502087 11 6 0 1.463162 12.146053 4.227228 12 6 0 -0.104860 10.396219 5.145461 13 6 0 -0.064424 9.169045 4.193657 14 6 0 -1.365214 8.319583 4.372328 15 6 0 -1.373911 7.104401 3.433676 16 6 0 -1.499462 7.859420 5.800517 17 6 0 -2.209276 7.235713 8.040679 18 6 0 -0.890989 7.007052 7.765404 19 6 0 2.997827 4.743902 11.268244 20 6 0 0.109626 6.428805 8.681406 21 6 0 -0.108395 6.398291 10.064250 22 6 0 0.832830 5.843375 10.916338 23 6 0 2.017456 5.315864 10.389508 24 6 0 2.251170 5.348569 9.010400 25 6 0 1.300474 5.902315 8.167272 26 6 0 0.062709 9.652297 2.751560 27 6 0 1.188256 9.325200 1.997438 28 6 0 1.313660 9.799310 0.701846 29 6 0 0.353470 10.599924 0.105925 30 6 0 -0.775092 10.932393 0.846877 31 6 0 -0.898895 10.457693 2.141349 32 1 0 4.042804 11.817565 5.972675 33 1 0 0.793129 12.525562 3.469300 34 1 0 0.904159 7.946040 5.320585 35 1 0 -2.219745 8.957253 4.136007 36 1 0 -2.757800 7.022134 8.945904 37 1 0 -1.011524 6.825445 10.485923 38 1 0 0.658265 5.825230 11.985894 39 1 0 3.169814 4.939984 8.605225 40 1 0 1.475232 5.923929 7.098108 41 1 0 1.961454 8.705077 2.430504 42 1 0 0.486041 10.953362 -0.909330 43 1 0 -1.558324 11.555699 0.432440 44 1 0 -0.946326 11.045109 4.900992 45 1 0 -0.210027 10.061572 6.177802 46 1 0 -0.494859 6.482308 3.614815 47 1 0 -2.270624 6.503204 3.600060 48 1 0 -1.365139 7.426821 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904427 0.000000 3 F 8.728002 5.419684 0.000000 4 O 4.649052 4.244137 4.790035 0.000000 5 N 5.471978 3.865498 5.515283 2.843772 0.000000 6 N 5.994156 5.174984 6.091481 3.092329 1.352365 7 N 7.660696 5.273623 5.430585 4.465008 2.190564 8 N 2.553177 5.243590 7.421130 2.764206 4.375916 9 N 9.348824 12.642839 13.125518 8.979883 10.105638 10 C 7.269410 5.813389 5.996138 4.048519 2.083812 11 C 6.607057 3.969210 5.092684 3.780802 1.344150 12 C 4.096408 3.020835 5.802578 2.419224 1.447699 13 C 4.035565 2.883963 4.879498 1.404517 2.488620 14 C 2.848938 2.997881 5.891260 2.441351 3.846301 15 C 3.717713 3.808883 5.631703 2.954035 5.045707 16 C 1.733227 4.215245 7.178906 2.944226 4.280182 17 C 1.717993 6.318774 9.539183 4.985103 5.940092 18 C 2.539595 6.326818 8.790388 4.077716 5.343400 19 C 8.191563 11.531751 12.232541 7.950909 9.114531 20 C 3.986055 7.607120 9.481947 4.744410 6.036083 21 C 4.704284 8.679944 10.819751 6.054163 7.005168 22 C 6.078599 9.902146 11.610340 6.934970 7.903669 23 C 6.760584 10.171882 11.195522 6.736750 7.951621 24 C 6.292506 9.279598 9.908850 5.590972 7.112713 25 C 4.975485 7.966996 8.980915 4.462574 6.106386 26 C 5.265275 2.373851 3.622808 2.358889 2.976022 27 C 6.429404 3.622389 2.346930 2.646404 3.596775 28 C 7.599786 4.074760 1.344933 4.030659 4.595953 29 C 7.843672 3.614742 2.351606 4.944327 5.068693 30 C 6.923986 2.342241 3.608237 4.795957 4.646726 31 C 5.600107 1.354588 4.065380 3.685128 3.637624 32 H 8.070165 6.888193 6.621438 4.774693 3.125410 33 H 6.764991 3.342907 4.898942 4.261214 2.133151 34 H 4.126562 4.781643 5.735836 0.974299 3.239680 35 H 2.848930 2.275566 6.230877 3.357495 4.114650 36 H 2.453863 7.229558 10.618047 6.047643 6.865344 37 H 4.432329 8.684114 11.342861 6.555512 7.251567 38 H 6.777279 10.756479 12.649447 7.951779 8.741330 39 H 7.114966 9.724707 9.753437 5.780035 7.444785 40 H 4.914968 7.361379 7.989017 3.627414 5.630797 41 H 6.571631 4.511184 2.587052 2.247871 3.719037 42 H 8.877842 4.500863 2.596602 5.987763 6.030579 43 H 7.363388 2.555109 4.506558 5.765375 5.380133 44 H 4.130557 2.333289 6.146801 3.360592 2.075338 45 H 3.542136 3.868064 6.737261 2.709209 2.045973 46 H 4.208286 4.652169 5.517010 2.616225 5.170364 47 H 3.467243 4.384474 6.609505 3.938571 5.954758 48 H 4.613252 3.474534 4.914472 3.348393 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473980 6.432660 0.000000 9 N 9.129935 11.228884 7.624244 0.000000 10 C 1.320060 1.359439 5.760489 9.919019 0.000000 11 C 2.203382 1.321551 5.650343 11.284665 2.088278 12 C 2.438352 3.602058 3.345587 9.962237 3.475131 13 C 3.300423 4.376163 2.955561 9.967158 4.273118 14 C 4.630649 5.868261 2.474294 10.036517 5.726944 15 C 5.748398 6.878871 3.182258 10.375163 6.761325 16 C 4.757606 6.437145 1.302971 8.885008 6.016478 17 C 6.084707 8.072145 2.305148 7.760264 7.402774 18 C 5.281885 7.385512 1.379651 6.862024 6.589036 19 C 8.207775 10.362538 6.482001 1.159868 9.081918 20 C 5.646689 7.874090 2.463315 5.387436 6.877756 21 C 6.531761 8.782651 3.726328 4.831214 7.724902 22 C 7.239142 9.494604 4.871025 3.508719 8.326673 23 C 7.163081 9.378826 5.079504 2.595293 8.156361 24 C 6.363479 8.531012 4.247540 3.509226 7.354529 25 C 5.554240 7.739692 2.868487 4.831980 6.674841 26 C 3.992524 4.275658 4.420520 11.307955 4.589227 27 C 4.332377 4.331970 5.187303 11.481505 4.664538 28 C 5.393991 4.861282 6.538359 12.795951 5.475126 29 C 6.087842 5.318257 7.208765 13.881089 6.152413 30 C 5.851837 5.268580 6.681896 13.747063 6.095263 31 C 4.872661 4.765843 5.351244 12.525788 5.362346 32 H 2.099311 2.151382 6.394628 9.639691 1.080842 33 H 3.231543 2.148776 6.124233 12.220797 3.147861 34 H 3.267495 5.017173 1.925729 8.129042 4.390603 35 H 5.106456 6.100779 3.316512 10.930667 6.141603 36 H 6.956509 8.969959 3.347934 7.718687 8.263707 37 H 6.897205 9.102153 4.065813 5.634882 8.115450 38 H 8.057616 10.296809 5.827832 3.491397 9.115165 39 H 6.624470 8.679348 4.887648 3.492249 7.493552 40 H 5.166349 7.237205 2.525515 5.645478 6.257505 41 H 4.125338 4.412193 4.937500 10.680434 4.472141 42 H 7.023832 6.024949 8.283466 14.883552 6.960002 43 H 6.650927 5.945655 7.440732 14.656872 6.868640 44 H 3.262790 3.968656 4.036817 10.875015 4.124963 45 H 2.522773 4.196156 2.737598 9.113392 3.756319 46 H 5.645345 6.910597 3.002138 9.651446 6.643480 47 H 6.656420 7.875537 3.486553 10.576410 7.732459 48 H 6.074516 6.861009 4.184772 11.331401 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346225 1.553552 0.000000 14 C 4.760529 2.549244 1.563830 0.000000 15 C 5.839261 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968058 2.521201 1.506485 2.487520 17 C 7.220848 4.774898 4.810171 3.917143 4.683968 18 C 6.668587 4.355291 4.256150 3.668868 4.359652 19 C 10.330680 8.891785 8.888704 8.909281 9.277096 20 C 7.372834 5.318768 5.261094 4.931364 5.495088 21 C 8.341306 6.338607 6.491755 6.137502 6.787094 22 C 9.212234 7.410174 7.553780 7.333966 7.902539 23 C 9.215879 7.603570 7.587477 7.528030 7.942534 24 C 8.348981 6.779927 6.569553 6.589148 6.879246 25 C 7.384760 5.594773 5.322039 5.229788 5.568149 26 C 3.218335 2.512421 1.526217 2.538106 3.003488 27 C 3.606209 3.567811 2.533173 3.629267 3.682313 28 C 4.237673 4.702575 3.806454 4.778954 4.684919 29 C 4.539501 5.064433 4.351046 5.133812 5.126056 30 C 4.231965 4.383437 3.849075 4.427621 4.658716 31 C 3.575020 3.107887 2.562991 3.125098 3.624957 32 H 3.131939 4.461795 5.200854 6.636538 7.615854 33 H 1.080476 2.854821 3.539251 4.812917 5.838350 34 H 4.375845 2.655591 1.924542 2.487726 3.075449 35 H 4.872429 2.749974 2.166469 1.092105 2.154476 36 H 8.144751 5.732880 5.869187 4.953813 5.683887 37 H 8.579289 6.487913 6.781009 6.303458 7.067060 38 H 10.039798 8.262435 8.510131 8.263331 8.882931 39 H 8.602729 7.243201 6.914274 7.064388 7.216305 40 H 6.852512 5.129416 4.619216 4.608380 4.789488 41 H 3.913672 3.807966 2.725464 3.871176 3.833168 42 H 5.362976 6.109015 5.433901 6.185455 6.093901 43 H 4.886544 5.066509 4.698362 5.102201 5.371730 44 H 2.733435 1.090361 2.190363 2.807747 4.226705 45 H 3.308982 1.090311 2.180513 2.762014 4.198776 46 H 6.023861 4.220625 2.781886 2.169545 1.092037 47 H 6.795311 4.715334 3.510896 2.171497 1.092344 48 H 5.800470 4.242359 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227568 0.000000 21 C 4.716925 3.034768 2.503545 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453547 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538498 4.939357 3.764804 2.453768 2.421024 25 C 4.155892 3.756637 2.486856 3.720074 1.399873 26 C 3.866643 6.243122 5.748521 10.258712 6.749531 27 C 4.882187 7.240852 6.554884 10.498128 7.363965 28 C 6.137856 8.534728 7.908922 11.833948 8.745478 29 C 6.585749 8.991435 8.551318 12.879557 9.539212 30 C 5.874217 8.214202 7.955361 12.693984 9.079916 31 C 4.527827 6.848383 6.598256 11.451291 7.747348 32 H 6.812728 8.022375 7.120199 8.897850 7.200406 33 H 5.697669 7.608840 7.193520 11.235590 8.050074 34 H 2.452597 4.194872 3.175122 7.071901 3.772056 35 H 2.120056 4.267349 4.329134 9.790004 5.699093 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822885 2.753570 2.729236 4.584730 2.161153 38 H 6.859490 5.077102 4.648593 2.675415 3.403667 39 H 6.179938 5.875686 4.633378 2.675762 3.403989 40 H 3.778713 4.023036 2.686530 4.593560 2.150956 41 H 4.904086 7.143394 6.283382 9.740156 6.905394 42 H 7.650932 10.059240 9.629154 13.898194 10.611104 43 H 6.517837 8.773330 8.654935 13.585792 9.854570 44 H 3.356147 5.095505 4.951144 9.787924 6.059441 45 H 2.579624 3.931003 3.509172 8.029978 4.423484 46 H 2.771815 4.805738 4.202340 8.590453 5.102804 47 H 2.697411 4.501048 4.416713 9.468515 5.611703 48 H 3.440361 5.716473 5.412472 10.249627 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005827 9.042376 8.997996 7.904715 6.702564 27 C 8.678799 9.581033 9.337515 8.131729 7.056599 28 C 10.061997 10.964326 10.698010 9.472069 8.421362 29 C 10.818284 11.820303 11.680848 10.510360 9.378148 30 C 10.293811 11.396384 11.419525 10.343136 9.121286 31 C 8.937337 10.064354 10.147692 9.121947 7.867684 32 H 7.958767 8.392537 8.116808 7.367878 6.879448 33 H 9.047076 10.005577 10.068169 9.183622 8.136077 34 H 5.091479 5.978188 5.818182 4.709144 3.526685 35 H 6.793390 8.061472 8.385694 7.534679 6.162442 36 H 2.942656 4.262008 5.272421 5.281549 4.281338 37 H 1.084394 2.133392 3.385684 3.873436 3.402006 38 H 2.146830 1.083860 2.157615 3.408536 3.873015 39 H 3.873251 3.408644 2.157054 1.083982 2.147630 40 H 3.395718 3.872731 3.390733 2.142424 1.083568 41 H 8.238909 9.026212 8.650760 7.392234 6.418947 42 H 11.896281 12.887151 12.719685 11.529547 10.419266 43 H 11.021475 12.176222 12.282710 11.252649 9.998055 44 H 6.996734 8.149099 8.469479 7.717628 6.493461 45 H 5.341763 6.429188 6.724723 6.024409 4.851703 46 H 6.461550 7.448706 7.319070 6.159414 4.927929 47 H 6.817037 7.974630 8.117513 7.145040 5.828657 48 H 7.844091 8.946228 8.938038 7.824648 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559237 5.492070 6.269227 7.036518 7.090095 33 H 3.050297 3.544688 3.919464 3.900470 3.445955 34 H 3.196754 3.609168 4.993500 5.876992 5.634913 35 H 2.758510 4.040214 4.998747 5.055825 4.099583 36 H 7.296775 8.316047 9.604893 10.031241 9.209533 37 H 8.304543 9.118233 10.487064 11.128983 10.480178 38 H 10.013693 10.597166 11.981343 12.807195 12.337558 39 H 8.131751 8.174322 9.461593 10.592677 10.567081 40 H 5.898171 6.137412 7.480431 8.486100 8.320250 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993138 4.928730 4.988018 4.059295 45 H 3.461362 4.469103 5.690035 6.121686 5.431058 46 H 3.332405 3.678426 4.770601 5.476014 5.248168 47 H 4.010135 4.742985 5.666661 5.989822 5.425343 48 H 2.668734 3.205909 3.956626 4.270794 3.875403 31 32 33 34 35 31 C 0.000000 32 H 6.399117 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434743 5.026432 4.940810 0.000000 35 H 2.823938 7.125605 4.717493 3.490637 0.000000 36 H 7.846054 8.836541 8.537565 5.235120 5.212417 37 H 9.101529 8.416466 9.218521 5.621948 6.806308 38 H 10.990884 9.139036 10.837205 6.998903 8.928226 39 H 9.422377 7.415764 9.464003 4.995841 8.072155 40 H 7.124672 6.526406 7.564065 2.752208 5.623873 41 H 3.367027 5.154277 4.127976 3.169634 4.522693 42 H 3.386795 7.794832 4.662458 6.930415 6.063098 43 H 2.135611 7.882602 3.961374 6.556479 4.572287 44 H 2.821868 5.161066 2.695772 3.633811 2.562409 45 H 4.113928 4.605666 3.796519 2.540021 3.070409 46 H 4.258877 7.390186 6.180696 2.647529 3.061409 47 H 4.432546 8.586682 6.758142 3.888603 2.512406 48 H 3.076596 7.833216 5.640916 3.742593 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291901 4.957376 4.303541 0.000000 40 H 4.747522 4.298137 4.956575 2.472075 0.000000 41 H 8.219129 8.789846 10.064656 7.332342 5.455064 42 H 11.095166 12.212052 13.878552 11.571090 9.507511 43 H 9.719620 11.124155 13.085635 11.528980 9.238529 44 H 5.985572 7.000091 8.945260 8.242360 6.075998 45 H 4.836498 5.447460 7.241164 6.598967 4.561486 46 H 5.816599 6.899044 8.475636 6.380656 4.040590 47 H 5.393021 7.007445 8.908437 7.556037 5.157842 48 H 6.714295 8.125820 9.936720 8.085657 5.700146 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984976 4.539075 0.000000 45 H 4.538463 7.176855 6.087652 1.771927 0.000000 46 H 3.518063 6.435867 6.082579 4.762061 4.411481 47 H 4.911883 6.909248 6.005738 4.906638 4.853123 48 H 3.563957 5.172005 4.573555 4.424021 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319005 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722617920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298053663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000018 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2847 2398. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 0.000001953 0.000001162 2 9 0.000000332 0.000001882 0.000001227 3 9 -0.000001532 -0.000000650 -0.000000817 4 8 -0.000000572 -0.000000117 -0.000000320 5 7 0.000001471 -0.000000472 0.000000006 6 7 0.000001644 -0.000001074 -0.000000596 7 7 0.000002499 -0.000001598 -0.000000531 8 7 -0.000000740 0.000000601 -0.000000129 9 7 -0.000000056 -0.000003064 -0.000001877 10 6 0.000002051 -0.000001443 -0.000000334 11 6 0.000001471 -0.000000685 0.000000317 12 6 0.000001202 0.000000036 0.000000427 13 6 -0.000000544 0.000000617 0.000000204 14 6 -0.000000290 0.000001097 0.000000819 15 6 -0.000001604 0.000001473 0.000000569 16 6 -0.000000143 0.000001207 0.000000351 17 6 0.000000194 0.000001149 0.000000946 18 6 -0.000000002 0.000000345 0.000000603 19 6 -0.000000361 -0.000002484 -0.000001862 20 6 -0.000000019 -0.000000359 -0.000000144 21 6 0.000000537 -0.000000446 -0.000000395 22 6 0.000000985 -0.000001221 -0.000000758 23 6 -0.000000020 -0.000001721 -0.000000931 24 6 -0.000000630 -0.000001656 -0.000000853 25 6 -0.000000745 -0.000000904 -0.000000622 26 6 -0.000000290 0.000000425 0.000000385 27 6 -0.000000760 -0.000000089 -0.000000277 28 6 -0.000001322 0.000000071 -0.000000044 29 6 -0.000000679 0.000000718 0.000000215 30 6 -0.000000324 0.000001305 0.000000799 31 6 -0.000000157 0.000001189 0.000000779 32 1 0.000002384 -0.000002437 -0.000001068 33 1 0.000001799 -0.000000048 0.000000276 34 1 -0.000000534 -0.000000324 -0.000000313 35 1 -0.000000199 0.000001963 0.000001004 36 1 0.000000416 0.000001434 0.000001062 37 1 0.000000802 0.000000146 0.000000295 38 1 0.000000916 -0.000001162 -0.000000561 39 1 -0.000001081 -0.000002162 -0.000001570 40 1 -0.000001005 -0.000000912 -0.000000914 41 1 -0.000001126 -0.000000623 -0.000000631 42 1 -0.000001029 0.000000773 0.000000270 43 1 -0.000000087 0.000001909 0.000001180 44 1 0.000001390 0.000000982 0.000000790 45 1 0.000001377 0.000000231 0.000000501 46 1 -0.000002096 0.000000808 0.000000054 47 1 -0.000002091 0.000001822 0.000000747 48 1 -0.000001903 0.000001512 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000487 RMS 0.000000137 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 7.14D-11 DEPred=-7.18D-12 R=-9.94D+00 Trust test=-9.94D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00216 0.00315 0.00410 0.00556 0.00712 Eigenvalues --- 0.00921 0.01193 0.01503 0.01526 0.01650 Eigenvalues --- 0.01695 0.01875 0.02003 0.02065 0.02073 Eigenvalues --- 0.02109 0.02141 0.02156 0.02170 0.02205 Eigenvalues --- 0.02219 0.02231 0.02263 0.02279 0.02357 Eigenvalues --- 0.02386 0.02427 0.02549 0.02604 0.02704 Eigenvalues --- 0.02894 0.03343 0.03706 0.04278 0.04666 Eigenvalues --- 0.04791 0.04998 0.05370 0.05500 0.05682 Eigenvalues --- 0.05867 0.06043 0.06351 0.06528 0.07115 Eigenvalues --- 0.08346 0.08544 0.09130 0.09594 0.11388 Eigenvalues --- 0.13160 0.13940 0.14218 0.14337 0.14710 Eigenvalues --- 0.15039 0.15447 0.15745 0.15879 0.15954 Eigenvalues --- 0.15988 0.16001 0.16038 0.16221 0.17127 Eigenvalues --- 0.18471 0.19498 0.20518 0.20922 0.21411 Eigenvalues --- 0.21609 0.22255 0.22374 0.22570 0.22780 Eigenvalues --- 0.23287 0.23683 0.24121 0.24582 0.24799 Eigenvalues --- 0.24935 0.25174 0.26203 0.27118 0.27663 Eigenvalues --- 0.28951 0.29323 0.30033 0.30973 0.31703 Eigenvalues --- 0.32404 0.33035 0.33143 0.34357 0.34481 Eigenvalues --- 0.34594 0.34724 0.34962 0.35274 0.35408 Eigenvalues --- 0.35484 0.35526 0.35583 0.35633 0.35742 Eigenvalues --- 0.35821 0.36099 0.36287 0.36497 0.37357 Eigenvalues --- 0.38048 0.39051 0.39302 0.40791 0.41670 Eigenvalues --- 0.42222 0.43210 0.43512 0.44706 0.45519 Eigenvalues --- 0.45944 0.46193 0.46942 0.47339 0.47687 Eigenvalues --- 0.48241 0.48515 0.49409 0.50383 0.51079 Eigenvalues --- 0.51795 0.52391 0.53065 0.55532 0.59820 Eigenvalues --- 0.61431 0.65740 1.26668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-1.18622898D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15473 0.44324 0.15187 0.06024 0.18993 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.881083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927868 6.677464 2 9 0 -2.006633 10.812445 2.835597 3 9 0 2.412509 9.468885 0.000283 4 8 0 1.072997 8.393400 4.471689 5 7 0 1.117131 11.170063 5.084225 6 7 0 2.152184 10.906952 5.913881 7 7 0 2.698817 12.551862 4.461752 8 7 0 -0.511447 7.358168 6.486302 9 7 0 3.789847 4.281536 11.978324 10 6 0 3.071482 11.760115 5.502104 11 6 0 1.463174 12.146048 4.227228 12 6 0 -0.104860 10.396227 5.145462 13 6 0 -0.064425 9.169052 4.193659 14 6 0 -1.365214 8.319590 4.372330 15 6 0 -1.373910 7.104407 3.433678 16 6 0 -1.499463 7.859425 5.800518 17 6 0 -2.209278 7.235708 8.040677 18 6 0 -0.890990 7.007050 7.765403 19 6 0 2.997830 4.743904 11.268241 20 6 0 0.109626 6.428803 8.681404 21 6 0 -0.108399 6.398281 10.064247 22 6 0 0.832829 5.843366 10.916334 23 6 0 2.017459 5.315865 10.389505 24 6 0 2.251176 5.348579 9.010398 25 6 0 1.300479 5.902323 8.167270 26 6 0 0.062708 9.652300 2.751561 27 6 0 1.188252 9.325197 1.997438 28 6 0 1.313654 9.799299 0.701843 29 6 0 0.353464 10.599913 0.105920 30 6 0 -0.775095 10.932387 0.846873 31 6 0 -0.898897 10.457694 2.141347 32 1 0 4.042802 11.817564 5.972698 33 1 0 0.793150 12.525553 3.469290 34 1 0 0.904156 7.946047 5.320587 35 1 0 -2.219744 8.957260 4.136008 36 1 0 -2.757803 7.022124 8.945900 37 1 0 -1.011532 6.825426 10.485920 38 1 0 0.658260 5.825215 11.985889 39 1 0 3.169823 4.940001 8.605223 40 1 0 1.475239 5.923943 7.098106 41 1 0 1.961449 8.705074 2.430505 42 1 0 0.486033 10.953345 -0.909338 43 1 0 -1.558328 11.555692 0.432434 44 1 0 -0.946324 11.045120 4.900991 45 1 0 -0.210030 10.061580 6.177803 46 1 0 -0.494860 6.482313 3.614822 47 1 0 -2.270625 6.503212 3.600058 48 1 0 -1.365132 7.426827 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649051 4.244137 4.790036 0.000000 5 N 5.471982 3.865504 5.515295 2.843766 0.000000 6 N 5.994155 5.174990 6.091506 3.092330 1.352365 7 N 7.660701 5.273633 5.430601 4.464997 2.190564 8 N 2.553176 5.243592 7.421125 2.764205 4.375914 9 N 9.348824 12.642840 13.125514 8.979881 10.105632 10 C 7.269410 5.813397 5.996166 4.048515 2.083813 11 C 6.607064 3.969218 5.092691 3.780789 1.344149 12 C 4.096413 3.020836 5.802584 2.419222 1.447699 13 C 4.035566 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997882 5.891254 2.441351 3.846300 15 C 3.717710 3.808883 5.631690 2.954035 5.045706 16 C 1.733227 4.215247 7.178901 2.944225 4.280182 17 C 1.717993 6.318780 9.539179 4.985103 5.940097 18 C 2.539595 6.326822 8.790383 4.077715 5.343401 19 C 8.191563 11.531753 12.232535 7.950906 9.114526 20 C 3.986055 7.607123 9.481942 4.744409 6.036083 21 C 4.704283 8.679949 10.819749 6.054163 7.005172 22 C 6.078599 9.902151 11.610338 6.934969 7.903670 23 C 6.760584 10.171885 11.195516 6.736748 7.951617 24 C 6.292507 9.279598 9.908841 5.590967 7.112704 25 C 4.975485 7.966996 8.980906 4.462570 6.106379 26 C 5.265275 2.373851 3.622808 2.358889 2.976026 27 C 6.429401 3.622389 2.346930 2.646403 3.596782 28 C 7.599783 4.074760 1.344933 4.030659 4.595964 29 C 7.843670 3.614742 2.351606 4.944327 5.068706 30 C 6.923987 2.342241 3.608237 4.795957 4.646737 31 C 5.600109 1.354588 4.065380 3.685128 3.637632 32 H 8.070163 6.888202 6.621472 4.774691 3.125411 33 H 6.765003 3.342916 4.898934 4.261198 2.133151 34 H 4.126559 4.781643 5.735835 0.974299 3.239676 35 H 2.848932 2.275566 6.230872 3.357494 4.114650 36 H 2.453863 7.229564 10.618043 6.047643 6.865350 37 H 4.432328 8.684123 11.342862 6.555514 7.251577 38 H 6.777278 10.756485 12.649446 7.951778 8.741334 39 H 7.114967 9.724704 9.753425 5.780029 7.444772 40 H 4.914969 7.361377 7.989004 3.627407 5.630784 41 H 6.571628 4.511184 2.587053 2.247871 3.719042 42 H 8.877841 4.500863 2.596602 5.987763 6.030593 43 H 7.363389 2.555109 4.506558 5.765375 5.380144 44 H 4.130568 2.333290 6.146805 3.360591 2.075338 45 H 3.542139 3.868064 6.737266 2.709208 2.045972 46 H 4.208279 4.652171 5.517001 2.616228 5.170364 47 H 3.467241 4.384471 6.609489 3.938573 5.954758 48 H 4.613252 3.474535 4.914452 3.348390 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473976 6.432655 0.000000 9 N 9.129926 11.228868 7.624245 0.000000 10 C 1.320060 1.359439 5.760484 9.919003 0.000000 11 C 2.203382 1.321551 5.650340 11.284655 2.088278 12 C 2.438351 3.602058 3.345589 9.962239 3.475131 13 C 3.300426 4.376160 2.955562 9.967158 4.273120 14 C 4.630649 5.868260 2.474293 10.036517 5.726943 15 C 5.748399 6.878867 3.182256 10.375161 6.761325 16 C 4.757604 6.437143 1.302970 8.885008 6.016475 17 C 6.084706 8.072149 2.305148 7.760263 7.402773 18 C 5.281882 7.385510 1.379651 6.862024 6.589032 19 C 8.207767 10.362524 6.482002 1.159868 9.081904 20 C 5.646684 7.874085 2.463315 5.387436 6.877749 21 C 6.531760 8.782651 3.726328 4.831213 7.724899 22 C 7.239139 9.494601 4.871025 3.508717 8.326666 23 C 7.163073 9.378814 5.079504 2.595292 8.156348 24 C 6.363468 8.530993 4.247540 3.509227 7.354511 25 C 5.554230 7.739676 2.868487 4.831980 6.674826 26 C 3.992534 4.275661 4.420519 11.307954 4.589237 27 C 4.332394 4.331976 5.187300 11.481502 4.664554 28 C 5.394012 4.861296 6.538355 12.795947 5.475150 29 C 6.087862 5.318276 7.208762 13.881087 6.152437 30 C 5.851853 5.268597 6.681895 13.747063 6.095283 31 C 4.872673 4.765854 5.351243 12.525788 5.362359 32 H 2.099312 2.151382 6.394622 9.639671 1.080843 33 H 3.231543 2.148776 6.124231 12.220788 3.147861 34 H 3.267495 5.017164 1.925727 8.129041 4.390600 35 H 5.106456 6.100780 3.316512 10.930668 6.141604 36 H 6.956508 8.969965 3.347934 7.718687 8.263708 37 H 6.897209 9.102161 4.065814 5.634881 8.115453 38 H 8.057614 10.296810 5.827832 3.491395 9.115161 39 H 6.624455 8.679321 4.887648 3.492251 7.493529 40 H 5.166335 7.237182 2.525515 5.645480 6.257485 41 H 4.125355 4.412194 4.937496 10.680430 4.472155 42 H 7.023854 6.024971 8.283463 14.883550 6.960029 43 H 6.650941 5.945674 7.440731 14.656872 6.868659 44 H 3.262788 3.968658 4.036823 10.875018 4.124963 45 H 2.522770 4.196156 2.737601 9.113395 3.756317 46 H 5.645347 6.910593 3.002132 9.651440 6.643480 47 H 6.656421 7.875534 3.486554 10.576413 7.732459 48 H 6.074517 6.861004 4.184769 11.331396 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760527 2.549244 1.563830 0.000000 15 C 5.839256 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968060 2.521201 1.506484 2.487518 17 C 7.220854 4.774906 4.810173 3.917144 4.683965 18 C 6.668588 4.355297 4.256151 3.668868 4.359649 19 C 10.330671 8.891786 8.888704 8.909280 9.277094 20 C 7.372833 5.318773 5.261095 4.931363 5.495084 21 C 8.341310 6.338615 6.491758 6.137502 6.787089 22 C 9.212234 7.410180 7.553781 7.333966 7.902535 23 C 9.215871 7.603572 7.587477 7.528030 7.942531 24 C 8.348966 6.779925 6.569551 6.589147 6.879243 25 C 7.384748 5.594772 5.322037 5.229787 5.568147 26 C 3.218334 2.512422 1.526217 2.538104 3.003484 27 C 3.606209 3.567814 2.533173 3.629263 3.682305 28 C 4.237679 4.702579 3.806453 4.778949 4.684908 29 C 4.539512 5.064437 4.351046 5.133808 5.126047 30 C 4.231977 4.383440 3.849075 4.427618 4.658709 31 C 3.575027 3.107889 2.562991 3.125096 3.624954 32 H 3.131939 4.461796 5.200857 6.636538 7.615855 33 H 1.080476 2.854821 3.539243 4.812914 5.838342 34 H 4.375836 2.655591 1.924541 2.487723 3.075447 35 H 4.872431 2.749974 2.166468 1.092105 2.154476 36 H 8.144760 5.732888 5.869190 4.953813 5.683883 37 H 8.579301 6.487925 6.781014 6.303459 7.067055 38 H 10.039803 8.262443 8.510134 8.263331 8.882926 39 H 8.602708 7.243196 6.914270 7.064387 7.216304 40 H 6.852494 5.129411 4.619211 4.608378 4.789486 41 H 3.913667 3.807968 2.725464 3.871172 3.833160 42 H 5.362989 6.109020 5.433901 6.185451 6.093890 43 H 4.886559 5.066513 4.698362 5.102199 5.371724 44 H 2.733437 1.090362 2.190364 2.807751 4.226707 45 H 3.308982 1.090311 2.180513 2.762012 4.198775 46 H 6.023856 4.220626 2.781887 2.169544 1.092036 47 H 6.795307 4.715334 3.510895 2.171498 1.092344 48 H 5.800463 4.242357 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538498 4.939358 3.764803 2.453768 2.421024 25 C 4.155892 3.756638 2.486856 3.720074 1.399873 26 C 3.866642 6.243123 5.748522 10.258710 6.749531 27 C 4.882183 7.240850 6.554882 10.498124 7.363962 28 C 6.137851 8.534725 7.908919 11.833944 8.745474 29 C 6.585746 8.991434 8.551316 12.879554 9.539210 30 C 5.874215 8.214204 7.955361 12.693983 9.079916 31 C 4.527826 6.848385 6.598258 11.451291 7.747349 32 H 6.812724 8.022372 7.120193 8.897832 7.200397 33 H 5.697670 7.608851 7.193524 11.235582 8.050074 34 H 2.452594 4.194870 3.175120 7.071900 3.772054 35 H 2.120056 4.267352 4.329135 9.790005 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940091 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403666 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778713 4.023037 2.686530 4.593561 2.150956 41 H 4.904082 7.143391 6.283378 9.740151 6.905389 42 H 7.650928 10.059239 9.629152 13.898191 10.611102 43 H 6.517835 8.773332 8.654936 13.585792 9.854570 44 H 3.356153 5.095518 4.951154 9.787928 6.059450 45 H 2.579625 3.931010 3.509178 8.029981 4.423490 46 H 2.771810 4.805729 4.202332 8.590447 5.102795 47 H 2.697412 4.501046 4.416712 9.468517 5.611702 48 H 3.440360 5.716471 5.412469 10.249622 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042377 8.997995 7.904711 6.702560 27 C 8.678799 9.581032 9.337511 8.131722 7.056592 28 C 10.061996 10.964325 10.698006 9.472061 8.421354 29 C 10.818285 11.820303 11.680846 10.510354 9.378142 30 C 10.293814 11.396385 11.419524 10.343132 9.121282 31 C 8.937341 10.064357 10.147691 9.121944 7.867681 32 H 7.958761 8.392527 8.116791 7.367857 6.879431 33 H 9.047083 10.005581 10.068163 9.183609 8.136067 34 H 5.091478 5.978188 5.818181 4.709141 3.526682 35 H 6.793391 8.061473 8.385694 7.534678 6.162441 36 H 2.942656 4.262008 5.272422 5.281551 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238907 9.026209 8.650755 7.392226 6.418939 42 H 11.896282 12.887151 12.719682 11.529540 10.419259 43 H 11.021479 12.176224 12.282710 11.252646 9.998052 44 H 6.996745 8.149109 8.469484 7.717629 6.493463 45 H 5.341773 6.429195 6.724727 6.024409 4.851704 46 H 6.461540 7.448697 7.319063 6.159408 4.927922 47 H 6.817035 7.974629 8.117515 7.145043 5.828660 48 H 7.844086 8.946222 8.938033 7.824643 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492089 6.269255 7.036545 7.090117 33 H 3.050289 3.544676 3.919457 3.900470 3.445960 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758508 4.040210 4.998742 5.055821 4.099580 36 H 7.296777 8.316046 9.604892 10.031241 9.209535 37 H 8.304548 9.118236 10.487067 11.128987 10.480184 38 H 10.013695 10.597166 11.981344 12.807197 12.337561 39 H 8.131745 8.174312 9.461583 10.592668 10.567075 40 H 5.898165 6.137402 7.480420 8.486091 8.320243 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993140 4.928733 4.988021 4.059298 45 H 3.461363 4.469105 5.690039 6.121690 5.431061 46 H 3.332405 3.678422 4.770594 5.476009 5.248165 47 H 4.010131 4.742976 5.666648 5.989808 5.425333 48 H 2.668728 3.205896 3.956609 4.270780 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399131 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026429 4.940799 0.000000 35 H 2.823936 7.125606 4.717495 3.490635 0.000000 36 H 7.846057 8.836538 8.537579 5.235119 5.212420 37 H 9.101535 8.416466 9.218537 5.621949 6.806311 38 H 10.990888 9.139029 10.837214 6.998903 8.928228 39 H 9.422372 7.415737 9.463983 4.995837 8.072154 40 H 7.124667 6.526385 7.564047 2.752201 5.623872 41 H 3.367027 5.154295 4.127960 3.169632 4.522689 42 H 3.386795 7.794863 4.662460 6.930414 6.063094 43 H 2.135611 7.882623 3.961385 6.556478 4.572284 44 H 2.821870 5.161066 2.695778 3.633811 2.562413 45 H 4.113930 4.605663 3.796522 2.540021 3.070407 46 H 4.258876 7.390187 6.180688 2.647528 3.061409 47 H 4.432539 8.586683 6.758137 3.888603 2.512406 48 H 3.076591 7.833216 5.640906 3.742588 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789847 10.064654 7.332331 5.455052 42 H 11.095165 12.212056 13.878554 11.571080 9.507501 43 H 9.719624 11.124162 13.085639 11.528974 9.238523 44 H 5.985586 7.000107 8.945272 8.242358 6.075996 45 H 4.836507 5.447473 7.241173 6.598965 4.561483 46 H 5.816589 6.899034 8.475626 6.380652 4.040586 47 H 5.393018 7.007441 8.908435 7.556042 5.157847 48 H 6.714293 8.125816 9.936714 8.085652 5.700141 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984980 4.539078 0.000000 45 H 4.538466 7.176860 6.087655 1.771928 0.000000 46 H 3.518058 6.435861 6.082576 4.762065 4.411480 47 H 4.911874 6.909233 6.005728 4.906641 4.853123 48 H 3.563943 5.171991 4.573548 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721809610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297245436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000010 -0.000002 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 5.77D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3665 3557. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000001990 0.000001222 2 9 0.000000382 0.000001842 0.000001245 3 9 -0.000001572 -0.000000544 -0.000000675 4 8 -0.000000503 -0.000000346 -0.000000377 5 7 0.000001566 -0.000000415 0.000000037 6 7 0.000001671 -0.000001309 -0.000000459 7 7 0.000002147 -0.000001303 -0.000000312 8 7 -0.000000313 0.000000371 0.000000249 9 7 -0.000000056 -0.000003169 -0.000001981 10 6 0.000002109 -0.000001741 -0.000000737 11 6 0.000001805 -0.000000518 0.000000088 12 6 0.000000994 0.000000341 0.000000493 13 6 -0.000000129 0.000000395 0.000000214 14 6 -0.000000570 0.000001219 0.000000613 15 6 -0.000001699 0.000001402 0.000000474 16 6 -0.000000347 0.000001096 0.000000607 17 6 0.000000277 0.000001276 0.000000875 18 6 -0.000000068 0.000000419 0.000000282 19 6 -0.000000073 -0.000002425 -0.000001523 20 6 -0.000000002 -0.000000302 -0.000000228 21 6 0.000000446 -0.000000338 -0.000000148 22 6 0.000000534 -0.000001059 -0.000000522 23 6 -0.000000081 -0.000001760 -0.000001127 24 6 -0.000000569 -0.000001762 -0.000001199 25 6 -0.000000671 -0.000000937 -0.000000769 26 6 -0.000000360 0.000000443 0.000000306 27 6 -0.000000865 -0.000000054 -0.000000263 28 6 -0.000001111 0.000000064 -0.000000216 29 6 -0.000000792 0.000000692 0.000000283 30 6 -0.000000310 0.000001363 0.000000767 31 6 -0.000000123 0.000001284 0.000000772 32 1 0.000002301 -0.000002446 -0.000001049 33 1 0.000001731 -0.000000005 0.000000396 34 1 -0.000000439 -0.000000330 -0.000000290 35 1 -0.000000241 0.000001836 0.000001082 36 1 0.000000446 0.000001508 0.000001012 37 1 0.000000958 0.000000170 0.000000283 38 1 0.000000922 -0.000001095 -0.000000503 39 1 -0.000001032 -0.000002255 -0.000001631 40 1 -0.000001020 -0.000000982 -0.000000802 41 1 -0.000001087 -0.000000634 -0.000000628 42 1 -0.000001010 0.000000802 0.000000295 43 1 -0.000000074 0.000001907 0.000001173 44 1 0.000001431 0.000000883 0.000000857 45 1 0.000001273 0.000000246 0.000000442 46 1 -0.000002018 0.000000768 0.000000038 47 1 -0.000002038 0.000001904 0.000000781 48 1 -0.000001947 0.000001506 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 RMS 0.000001085 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 0.000000061 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= 3.55D-11 DEPred=-1.88D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00057 0.00084 0.00143 Eigenvalues --- 0.00253 0.00600 0.00665 0.00915 0.01026 Eigenvalues --- 0.01320 0.01525 0.01613 0.01823 0.01864 Eigenvalues --- 0.02060 0.02075 0.02122 0.02124 0.02158 Eigenvalues --- 0.02174 0.02200 0.02215 0.02236 0.02263 Eigenvalues --- 0.02282 0.02319 0.02399 0.02466 0.02598 Eigenvalues --- 0.02648 0.03046 0.03227 0.03301 0.03579 Eigenvalues --- 0.04203 0.04746 0.04823 0.05098 0.05332 Eigenvalues --- 0.05505 0.05665 0.05762 0.06424 0.07385 Eigenvalues --- 0.07946 0.08220 0.08854 0.10263 0.10314 Eigenvalues --- 0.12121 0.12704 0.13126 0.13937 0.14215 Eigenvalues --- 0.14408 0.15062 0.15169 0.15460 0.15777 Eigenvalues --- 0.15880 0.15944 0.16008 0.16020 0.16080 Eigenvalues --- 0.17418 0.18101 0.19419 0.19633 0.20516 Eigenvalues --- 0.21321 0.21735 0.22132 0.22456 0.22617 Eigenvalues --- 0.23038 0.23374 0.23805 0.24249 0.24431 Eigenvalues --- 0.24946 0.25084 0.25821 0.26068 0.26552 Eigenvalues --- 0.27049 0.27865 0.29181 0.29482 0.30947 Eigenvalues --- 0.31267 0.32386 0.32814 0.33257 0.34256 Eigenvalues --- 0.34469 0.34624 0.34651 0.34967 0.35327 Eigenvalues --- 0.35460 0.35510 0.35560 0.35612 0.35705 Eigenvalues --- 0.35787 0.35924 0.36013 0.36470 0.36759 Eigenvalues --- 0.37204 0.38132 0.38782 0.40590 0.40948 Eigenvalues --- 0.41885 0.43339 0.43690 0.44780 0.45837 Eigenvalues --- 0.46077 0.46686 0.46873 0.47248 0.48070 Eigenvalues --- 0.48345 0.48961 0.49537 0.51257 0.51963 Eigenvalues --- 0.52159 0.53162 0.55496 0.58846 0.61071 Eigenvalues --- 0.61972 0.89401 1.29627 Eigenvalue 1 is 3.72D-13 Eigenvector: D12 D13 D52 D50 D106 1 -0.23202 -0.21836 -0.21323 -0.21208 -0.18660 D101 D70 D48 D14 D76 1 0.18050 0.17615 -0.16933 -0.16923 -0.16295 Eigenvalue 2 is 2.57D-06 Eigenvector: D36 D38 D30 D37 D73 1 -0.25352 -0.23802 -0.22066 -0.22010 -0.21490 D33 D32 D35 D31 D74 1 -0.20823 -0.20516 -0.19273 -0.18724 -0.18209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-2.23518339D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59037 0.29414 0.07398 0.01996 0.02155 Iteration 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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-0.00001 -0.00001 -3.13979 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 0.000048 0.000004 NO Predicted change in Energy=-1.006385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927873 6.677446 2 9 0 -2.006597 10.812506 2.835649 3 9 0 2.412443 9.468854 0.000220 4 8 0 1.073019 8.393389 4.471668 5 7 0 1.117146 11.170061 5.084249 6 7 0 2.152237 10.906916 5.913844 7 7 0 2.698806 12.551876 4.461748 8 7 0 -0.511436 7.358149 6.486288 9 7 0 3.789825 4.281631 11.978421 10 6 0 3.071517 11.760094 5.502056 11 6 0 1.463150 12.146077 4.227271 12 6 0 -0.104827 10.396206 5.145492 13 6 0 -0.064397 9.169056 4.193655 14 6 0 -1.365187 8.319599 4.372319 15 6 0 -1.373893 7.104424 3.433655 16 6 0 -1.499444 7.859418 5.800503 17 6 0 -2.209276 7.235679 8.040650 18 6 0 -0.890988 7.007020 7.765382 19 6 0 2.997814 4.743957 11.268304 20 6 0 0.109620 6.428778 8.681394 21 6 0 -0.108428 6.398253 10.064233 22 6 0 0.832790 5.843358 10.916341 23 6 0 2.017441 5.315876 10.389540 24 6 0 2.251178 5.348585 9.010436 25 6 0 1.300487 5.902310 8.167287 26 6 0 0.062721 9.652322 2.751560 27 6 0 1.188240 9.325201 1.997411 28 6 0 1.313612 9.799290 0.701809 29 6 0 0.353415 10.599906 0.105902 30 6 0 -0.775116 10.932409 0.846886 31 6 0 -0.898887 10.457732 2.141370 32 1 0 4.042858 11.817524 5.972607 33 1 0 0.793091 12.525623 3.469383 34 1 0 0.904173 7.946022 5.320558 35 1 0 -2.219711 8.957281 4.136005 36 1 0 -2.757812 7.022085 8.945864 37 1 0 -1.011576 6.825383 10.485889 38 1 0 0.658205 5.825210 11.985894 39 1 0 3.169840 4.940019 8.605281 40 1 0 1.475268 5.923925 7.098126 41 1 0 1.961440 8.705071 2.430462 42 1 0 0.485958 10.953320 -0.909366 43 1 0 -1.558354 11.555720 0.432466 44 1 0 -0.946309 11.045088 4.901062 45 1 0 -0.209964 10.061527 6.177827 46 1 0 -0.494832 6.482336 3.614776 47 1 0 -2.270599 6.503218 3.600048 48 1 0 -1.365137 7.426851 2.390088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904414 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649057 4.244140 4.790045 0.000000 5 N 5.471967 3.865466 5.515365 2.843785 0.000000 6 N 5.994169 5.174950 6.091525 3.092313 1.352363 7 N 7.660683 5.273559 5.430678 4.465008 2.190563 8 N 2.553177 5.243592 7.421134 2.764221 4.375920 9 N 9.348827 12.642829 13.125615 8.979918 10.105606 10 C 7.269417 5.813337 5.996195 4.048505 2.083810 11 C 6.607030 3.969152 5.092802 3.780819 1.344149 12 C 4.096392 3.020830 5.802625 2.419222 1.447695 13 C 4.035565 2.883965 4.879500 1.404516 2.488619 14 C 2.848940 2.997891 5.891225 2.441345 3.846292 15 C 3.717712 3.808911 5.631639 2.954028 5.045706 16 C 1.733228 4.215246 7.178888 2.944231 4.280178 17 C 1.717993 6.318766 9.539176 4.985116 5.940098 18 C 2.539596 6.326815 8.790394 4.077732 5.343406 19 C 8.191567 11.531743 12.232621 7.950940 9.114508 20 C 3.986054 7.607114 9.481975 4.744431 6.036086 21 C 4.704270 8.679925 10.819785 6.054186 7.005171 22 C 6.078587 9.902128 11.610393 6.934996 7.903665 23 C 6.760586 10.171878 11.195589 6.736781 7.951612 24 C 6.292516 9.279606 9.908917 5.591002 7.112704 25 C 4.975497 7.967007 8.980961 4.462602 6.106385 26 C 5.265266 2.373852 3.622807 2.358895 2.976035 27 C 6.429390 3.622390 2.346930 2.646413 3.596823 28 C 7.599760 4.074761 1.344933 4.030668 4.596020 29 C 7.843639 3.614744 2.351604 4.944336 5.068758 30 C 6.923955 2.342242 3.608237 4.795964 4.646760 31 C 5.600089 1.354588 4.065380 3.685134 3.637629 32 H 8.070183 6.888140 6.621473 4.774669 3.125408 33 H 6.764952 3.342849 4.899104 4.261255 2.133155 34 H 4.126564 4.781641 5.735843 0.974300 3.239696 35 H 2.848929 2.275567 6.230833 3.357487 4.114630 36 H 2.453861 7.229547 10.618040 6.047658 6.865353 37 H 4.432303 8.684089 11.342888 6.555535 7.251579 38 H 6.777262 10.756453 12.649501 7.951805 8.741325 39 H 7.114983 9.724724 9.753516 5.780067 7.444773 40 H 4.914994 7.361408 7.989061 3.627442 5.630799 41 H 6.571624 4.511184 2.587053 2.247879 3.719085 42 H 8.877803 4.500866 2.596600 5.987772 6.030655 43 H 7.363350 2.555108 4.506559 5.765381 5.380160 44 H 4.130501 2.333289 6.146868 3.360592 2.075338 45 H 3.542138 3.868076 6.737292 2.709190 2.045968 46 H 4.208300 4.652187 5.516934 2.616208 5.170357 47 H 3.467234 4.384514 6.609436 3.938559 5.954754 48 H 4.613244 3.474573 4.914404 3.348399 5.237544 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473991 6.432668 0.000000 9 N 9.129906 11.228875 7.624259 0.000000 10 C 1.320060 1.359438 5.760502 9.919005 0.000000 11 C 2.203382 1.321552 5.650345 11.284646 2.088278 12 C 2.438345 3.602051 3.345572 9.962191 3.475124 13 C 3.300405 4.376144 2.955570 9.967172 4.273095 14 C 4.630635 5.868237 2.474296 10.036539 5.726923 15 C 5.748381 6.878851 3.182260 10.375219 6.761303 16 C 4.757611 6.437136 1.302970 8.885020 6.016479 17 C 6.084742 8.072159 2.305146 7.760261 7.402808 18 C 5.281912 7.385529 1.379649 6.862029 6.589067 19 C 8.207758 10.362538 6.482015 1.159867 9.081917 20 C 5.646710 7.874111 2.463317 5.387442 6.877787 21 C 6.531797 8.782680 3.726326 4.831209 7.724949 22 C 7.239167 9.494630 4.871027 3.508711 8.326712 23 C 7.163083 9.378841 5.079515 2.595294 8.156379 24 C 6.363467 8.531022 4.247553 3.509239 7.354532 25 C 5.554238 7.739705 2.868500 4.831992 6.674851 26 C 3.992509 4.275640 4.420529 11.307988 4.589203 27 C 4.332386 4.331997 5.187313 11.481568 4.664544 28 C 5.394019 4.861341 6.538362 12.796022 5.475158 29 C 6.087874 5.318312 7.208764 13.881146 6.152446 30 C 5.851847 5.268589 6.681895 13.747094 6.095265 31 C 4.872647 4.765815 5.351247 12.525806 5.362319 32 H 2.099311 2.151381 6.394646 9.639684 1.080842 33 H 3.231545 2.148774 6.124238 12.220783 3.147859 34 H 3.267498 5.017185 1.925739 8.129076 4.390611 35 H 5.106439 6.100740 3.316513 10.930677 6.141575 36 H 6.956553 8.969981 3.347933 7.718681 8.263753 37 H 6.897262 9.102193 4.065807 5.634871 8.115516 38 H 8.057646 10.296837 5.827832 3.491379 9.115211 39 H 6.624440 8.679349 4.887666 3.492267 7.493536 40 H 5.166335 7.237214 2.525537 5.645492 6.257501 41 H 4.125346 4.412226 4.937514 10.680512 4.472150 42 H 7.023876 6.025026 8.283462 14.883615 6.960052 43 H 6.650935 5.945659 7.440726 14.656891 6.868640 44 H 3.262792 3.968661 4.036778 10.874940 4.124967 45 H 2.522769 4.196154 2.737569 9.113309 3.756317 46 H 5.645316 6.910571 3.002150 9.651525 6.643447 47 H 6.656401 7.875517 3.486537 10.576451 7.732436 48 H 6.074507 6.860998 4.184780 11.331468 6.938677 11 12 13 14 15 11 C 0.000000 12 C 2.522643 0.000000 13 C 3.346219 1.553552 0.000000 14 C 4.760511 2.549236 1.563826 0.000000 15 C 5.839255 3.921319 2.560290 1.535518 0.000000 16 C 5.443111 2.968044 2.521204 1.506487 2.487519 17 C 7.220843 4.774890 4.810179 3.917144 4.683961 18 C 6.668591 4.355279 4.256159 3.668870 4.359650 19 C 10.330668 8.891744 8.888717 8.909298 9.277141 20 C 7.372839 5.318747 5.261103 4.931368 5.495096 21 C 8.341310 6.338584 6.491762 6.137499 6.787094 22 C 9.212235 7.410145 7.553788 7.333969 7.902552 23 C 9.215880 7.603539 7.587492 7.528045 7.942568 24 C 8.348985 6.779899 6.569571 6.589169 6.879288 25 C 7.384769 5.594752 5.322057 5.229807 5.568183 26 C 3.218344 2.512438 1.526219 2.538096 3.003481 27 C 3.606271 3.567841 2.533174 3.629245 3.682279 28 C 4.237765 4.702616 3.806455 4.778922 4.684866 29 C 4.539586 5.064479 4.351049 5.133781 5.126005 30 C 4.232000 4.383470 3.849078 4.427600 4.658689 31 C 3.575012 3.107904 2.562993 3.125089 3.624956 32 H 3.131938 4.461788 5.200826 6.636517 7.615825 33 H 1.080476 2.854823 3.539265 4.812909 5.838364 34 H 4.375864 2.655584 1.924539 2.487712 3.075431 35 H 4.872393 2.749965 2.166461 1.092105 2.154480 36 H 8.144748 5.732874 5.869195 4.953813 5.683877 37 H 8.579298 6.487897 6.781015 6.303448 7.067047 38 H 10.039797 8.262404 8.510138 8.263330 8.882939 39 H 8.602734 7.243173 6.914295 7.064417 7.216362 40 H 6.852527 5.129403 4.619242 4.608412 4.789535 41 H 3.913736 3.807989 2.725463 3.871156 3.833134 42 H 5.363078 6.109067 5.433904 6.185420 6.093839 43 H 4.886569 5.066540 4.698363 5.102180 5.371703 44 H 2.733435 1.090361 2.190363 2.807725 4.226695 45 H 3.308977 1.090311 2.180511 2.762012 4.198770 46 H 6.023852 4.220613 2.781877 2.169544 1.092038 47 H 6.795302 4.715328 3.510895 2.171499 1.092344 48 H 5.800477 4.242370 2.824900 2.173991 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734873 6.613639 5.702166 0.000000 20 C 3.596575 2.537503 1.474672 4.227575 0.000000 21 C 4.716918 3.034754 2.503540 3.719573 1.400257 22 C 5.972906 4.411613 3.775455 2.453546 2.420884 23 C 6.316434 5.202698 4.266746 1.435427 2.792148 24 C 5.538512 4.939358 3.764807 2.453774 2.421024 25 C 4.155905 3.756641 2.486860 3.720082 1.399872 26 C 3.866641 6.243124 5.748530 10.258740 6.749546 27 C 4.882180 7.240853 6.554895 10.498181 7.363988 28 C 6.137840 8.534719 7.908926 11.834008 8.745498 29 C 6.585730 8.991420 8.551316 12.879604 9.539225 30 C 5.874202 8.214187 7.955356 12.694010 9.079921 31 C 4.527820 6.848375 6.598257 11.451307 7.747353 32 H 6.812733 8.022424 7.120241 8.897858 7.200450 33 H 5.697658 7.608824 7.193519 11.235581 8.050075 34 H 2.452594 4.194884 3.175136 7.071933 3.772077 35 H 2.120057 4.267349 4.329134 9.790013 5.699094 36 H 3.489686 1.079781 2.208800 6.611416 2.940089 37 H 4.822871 2.753548 2.729229 4.584727 2.161152 38 H 6.859483 5.077088 4.648590 2.675409 3.403668 39 H 6.179958 5.875691 4.633383 2.675766 3.403989 40 H 3.778739 4.023048 2.686539 4.593567 2.150956 41 H 4.904082 7.143402 6.283399 9.740223 6.905426 42 H 7.650908 10.059220 9.629149 13.898246 10.611116 43 H 6.517817 8.773307 8.654924 13.585807 9.854567 44 H 3.356105 5.095458 4.951099 9.787856 6.059391 45 H 2.579615 3.931002 3.509151 8.029903 4.423443 46 H 2.771823 4.805747 4.202352 8.590520 5.102828 47 H 2.697399 4.501022 4.416690 9.468544 5.611689 48 H 3.440361 5.716464 5.412473 10.249682 6.538470 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789271 2.426746 1.399153 0.000000 25 C 2.414417 2.789178 2.407558 1.386119 0.000000 26 C 8.005838 9.042392 8.998024 7.904747 6.702593 27 C 8.678825 9.581069 9.337563 8.131780 7.056639 28 C 10.062020 10.964363 10.698061 9.472122 8.421401 29 C 10.818297 11.820327 11.680889 10.510405 9.378181 30 C 10.293810 11.396391 11.419547 10.343167 9.121310 31 C 8.937335 10.064356 10.147707 9.121971 7.867705 32 H 7.958837 8.392598 8.116837 7.367884 6.879461 33 H 9.047068 10.005570 10.068170 9.183636 8.136094 34 H 5.091503 5.978217 5.818214 4.709172 3.526711 35 H 6.793381 8.061466 8.385701 7.534694 6.162457 36 H 2.942643 4.261995 5.272417 5.281548 4.281340 37 H 1.084394 2.133389 3.385681 3.873429 3.402002 38 H 2.146832 1.083860 2.157612 3.408530 3.873013 39 H 3.873245 3.408638 2.157051 1.083982 2.147631 40 H 3.395714 3.872729 3.390734 2.142425 1.083568 41 H 8.238946 9.026261 8.650821 7.392294 6.418994 42 H 11.896293 12.887177 12.719728 11.529593 10.419298 43 H 11.021465 12.176218 12.282723 11.252672 9.998073 44 H 6.996674 8.149035 8.469420 7.717579 6.493419 45 H 5.341726 6.429137 6.724661 6.024344 4.851650 46 H 6.461569 7.448740 7.319123 6.159473 4.927977 47 H 6.817014 7.974621 8.117528 7.145064 5.828671 48 H 7.844095 8.946246 8.938080 7.824700 6.542614 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390395 0.000000 31 C 1.394886 2.378960 2.720485 2.394077 1.384314 32 H 5.559203 5.492058 6.269240 7.036534 7.090086 33 H 3.050339 3.544791 3.919604 3.900603 3.446025 34 H 3.196756 3.609174 4.993505 5.876995 5.634914 35 H 2.758490 4.040184 4.998706 5.055782 4.099548 36 H 7.296777 8.316049 9.604885 10.031224 9.209514 37 H 8.304550 9.118254 10.487080 11.128987 10.480170 38 H 10.013706 10.597201 11.981379 12.807218 12.337560 39 H 8.131792 8.174381 9.461658 10.592734 10.567124 40 H 5.898209 6.137455 7.480472 8.486138 8.320285 41 H 2.146048 1.081634 2.145982 3.402899 3.867491 42 H 3.908210 3.404896 2.147715 1.083161 2.162213 43 H 3.410133 3.868856 3.377245 2.162195 1.083384 44 H 2.752871 3.993183 4.928792 4.988089 4.059353 45 H 3.461374 4.469120 5.690064 6.121725 5.431092 46 H 3.332389 3.678380 4.770538 5.475956 5.248135 47 H 4.010133 4.742953 5.666608 5.989771 5.425320 48 H 2.668738 3.205879 3.956571 4.270738 3.875376 31 32 33 34 35 31 C 0.000000 32 H 6.399082 0.000000 33 H 2.983719 4.162754 0.000000 34 H 4.434743 5.026434 4.940843 0.000000 35 H 2.823916 7.125579 4.717460 3.490625 0.000000 36 H 7.846044 8.836606 8.537545 5.235134 5.212416 37 H 9.101519 8.416561 9.218509 5.621972 6.806292 38 H 10.990880 9.139110 10.837190 6.998932 8.928215 39 H 9.422411 7.415741 9.464025 4.995869 8.072179 40 H 7.124707 6.526395 7.564096 2.752231 5.623902 41 H 3.367026 5.154266 4.128076 3.169641 4.522667 42 H 3.386797 7.794865 4.662607 6.930418 6.063051 43 H 2.135610 7.882593 3.961423 6.556478 4.572251 44 H 2.821903 5.161071 2.695775 3.633796 2.562382 45 H 4.113949 4.605664 3.796519 2.539994 3.070419 46 H 4.258868 7.390144 6.180712 2.647505 3.061411 47 H 4.432551 8.586653 6.758152 3.888574 2.512422 48 H 3.076604 7.833190 5.640948 3.742588 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726887 2.457342 0.000000 39 H 6.291903 4.957370 4.303535 0.000000 40 H 4.747531 4.298134 4.956573 2.472076 0.000000 41 H 8.219139 8.789878 10.064706 7.332410 5.455110 42 H 11.095143 12.212056 13.878577 11.571150 9.507548 43 H 9.719593 11.124135 13.085625 11.529017 9.238560 44 H 5.985525 7.000033 8.945191 8.242317 6.075972 45 H 4.836503 5.447441 7.241115 6.598898 4.561437 46 H 5.816606 6.899051 8.475667 6.380729 4.040649 47 H 5.392990 7.007406 8.908423 7.556078 5.157872 48 H 6.714282 8.125809 9.936733 8.085726 5.700202 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518454 0.000000 44 H 4.475997 5.985055 4.539130 0.000000 45 H 4.538470 7.176900 6.087687 1.771927 0.000000 46 H 3.518014 6.435798 6.082549 4.762045 4.411461 47 H 4.911847 6.909184 6.005717 4.906624 4.853114 48 H 3.563929 5.171937 4.573530 4.424031 4.756354 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774655 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319015 0.0729713 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4710508034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4285944503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000016 -0.000011 0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2579 2546. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000702 0.000000435 0.000000572 2 9 0.000000668 0.000001751 0.000000992 3 9 -0.000001329 -0.000000687 -0.000000653 4 8 -0.000000183 -0.000000411 -0.000000235 5 7 0.000000738 -0.000000286 -0.000001749 6 7 0.000002706 -0.000000589 0.000000455 7 7 0.000001739 -0.000000347 0.000000592 8 7 0.000001274 -0.000000124 -0.000001283 9 7 0.000001126 -0.000003901 -0.000001566 10 6 0.000003295 -0.000002101 -0.000001129 11 6 0.000003328 0.000000196 -0.000000622 12 6 -0.000000668 -0.000000633 0.000000501 13 6 -0.000000400 0.000000693 0.000000803 14 6 -0.000002753 0.000000286 0.000001305 15 6 -0.000000699 0.000001203 0.000001028 16 6 -0.000000948 0.000002839 -0.000000398 17 6 -0.000000373 0.000002156 0.000001022 18 6 -0.000000965 0.000000511 0.000001246 19 6 -0.000002682 -0.000001476 -0.000002992 20 6 -0.000000170 -0.000001075 0.000000185 21 6 -0.000000164 -0.000000422 0.000001044 22 6 0.000000941 -0.000001032 0.000000279 23 6 0.000000666 -0.000001531 -0.000001321 24 6 0.000000224 -0.000002019 -0.000001649 25 6 0.000000362 -0.000001395 -0.000000575 26 6 -0.000000882 0.000001254 0.000002185 27 6 -0.000000921 -0.000000026 0.000000232 28 6 -0.000001116 0.000000110 -0.000001255 29 6 -0.000001346 0.000001216 0.000001576 30 6 -0.000000300 0.000001048 0.000000582 31 6 0.000000284 0.000000369 0.000000901 32 1 0.000002525 -0.000002456 -0.000000912 33 1 0.000001505 -0.000000955 0.000000391 34 1 0.000000273 -0.000000003 -0.000000803 35 1 -0.000000444 0.000000993 0.000001063 36 1 0.000000716 0.000001644 0.000001258 37 1 0.000000791 0.000000482 0.000000343 38 1 0.000000432 -0.000000949 -0.000000580 39 1 -0.000001156 -0.000002093 -0.000001995 40 1 -0.000000911 -0.000000836 -0.000001178 41 1 -0.000000762 -0.000001159 -0.000000592 42 1 -0.000001027 0.000001003 0.000000162 43 1 0.000000219 0.000001923 0.000001037 44 1 0.000001680 0.000001451 0.000000530 45 1 0.000000976 0.000000009 0.000000088 46 1 -0.000002916 0.000001106 0.000000074 47 1 -0.000002008 0.000002027 0.000000691 48 1 -0.000002051 0.000001801 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002821 RMS 0.000000589 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= 3.32D-10 DEPred=-1.01D-11 R=-3.30D+01 Trust test=-3.30D+01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00001 0.00091 0.00130 0.00301 Eigenvalues --- 0.00396 0.00729 0.00763 0.00843 0.00981 Eigenvalues --- 0.01128 0.01259 0.01441 0.01549 0.01851 Eigenvalues --- 0.02041 0.02063 0.02080 0.02112 0.02143 Eigenvalues --- 0.02145 0.02185 0.02193 0.02227 0.02238 Eigenvalues --- 0.02269 0.02303 0.02335 0.02423 0.02459 Eigenvalues --- 0.02608 0.02694 0.03127 0.03363 0.03617 Eigenvalues --- 0.04345 0.04636 0.05017 0.05205 0.05493 Eigenvalues --- 0.05547 0.05695 0.05809 0.06130 0.06920 Eigenvalues --- 0.07594 0.08028 0.08422 0.09662 0.10223 Eigenvalues --- 0.11862 0.12529 0.12614 0.13519 0.14169 Eigenvalues --- 0.14476 0.14997 0.15146 0.15398 0.15611 Eigenvalues --- 0.15882 0.15941 0.15961 0.16039 0.16130 Eigenvalues --- 0.16957 0.18016 0.19276 0.19862 0.20708 Eigenvalues --- 0.21350 0.21515 0.22068 0.22221 0.22540 Eigenvalues --- 0.22971 0.23119 0.23518 0.24042 0.24609 Eigenvalues --- 0.24830 0.24891 0.25213 0.25667 0.26752 Eigenvalues --- 0.27166 0.27876 0.29252 0.29731 0.30875 Eigenvalues --- 0.31181 0.31448 0.32618 0.33039 0.33905 Eigenvalues --- 0.34274 0.34514 0.34749 0.34755 0.35203 Eigenvalues --- 0.35410 0.35465 0.35523 0.35539 0.35629 Eigenvalues --- 0.35668 0.35815 0.36029 0.36241 0.36455 Eigenvalues --- 0.37411 0.38186 0.38958 0.39831 0.40070 Eigenvalues --- 0.41378 0.42338 0.43405 0.43739 0.44511 Eigenvalues --- 0.45572 0.46081 0.46766 0.46917 0.47320 Eigenvalues --- 0.47767 0.48044 0.48436 0.49918 0.49929 Eigenvalues --- 0.51601 0.52024 0.53925 0.54637 0.58269 Eigenvalues --- 0.61013 0.63493 1.25706 Eigenvalue 1 is 6.17D-11 Eigenvector: D7 D31 D6 D5 D30 1 -0.27459 -0.27184 -0.25822 -0.25039 -0.21947 D37 D32 D34 D66 D65 1 -0.20134 -0.19202 -0.17694 -0.15815 -0.15010 Eigenvalue 2 is 1.33D-05 Eigenvector: D7 D63 D5 D6 D65 1 0.25641 -0.25519 0.24068 0.20440 -0.19218 D67 D106 D101 D56 D55 1 -0.18762 0.17919 -0.17073 0.16913 0.16692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.91095298D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01496 0.58778 0.37996 0.18647 -0.16917 Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54156 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 0.00000 0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00001 0.00001 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00001 1.86054 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00001 0.00001 2.11309 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00001 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A21 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86968 0.00000 -0.00001 0.00000 -0.00001 1.86967 A24 1.91497 0.00000 0.00001 0.00001 0.00002 1.91499 A25 1.90812 0.00000 -0.00002 0.00000 -0.00001 1.90811 A26 1.92754 0.00000 0.00001 -0.00001 0.00000 1.92754 A27 1.94416 0.00000 0.00000 0.00001 0.00000 1.94416 A28 1.92662 0.00000 0.00000 0.00000 -0.00001 1.92662 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00001 0.00000 1.92527 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00001 0.00001 2.14646 A41 2.15185 0.00000 0.00000 -0.00001 -0.00001 2.15184 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00000 -0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09283 0.00000 -0.00001 0.00000 0.00000 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00001 2.09851 A60 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 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3.13921 0.00000 0.00001 -0.00001 0.00000 3.13921 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00001 -3.11606 D88 0.01588 0.00000 0.00001 0.00000 0.00001 0.01588 D89 3.13792 0.00000 0.00002 0.00001 0.00003 3.13795 D90 0.00037 0.00000 0.00001 0.00001 0.00002 0.00038 D91 0.00597 0.00000 0.00001 0.00000 0.00002 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D94 0.00324 0.00000 -0.00002 0.00000 -0.00002 0.00322 D95 -0.00398 0.00000 -0.00001 0.00000 0.00000 -0.00398 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 -0.00001 0.00000 -0.00001 3.13838 D100 0.00336 0.00000 0.00000 0.00001 0.00000 0.00336 D101 -3.10971 0.00000 0.00003 -0.00002 0.00001 -3.10970 D102 0.02722 0.00000 0.00003 -0.00001 0.00002 0.02724 D103 0.00176 0.00000 0.00001 0.00001 0.00002 0.00178 D104 3.13870 0.00000 0.00001 0.00002 0.00003 3.13872 D105 -0.02207 0.00000 -0.00003 0.00002 -0.00001 -0.02208 D106 3.10880 0.00000 -0.00003 0.00002 -0.00001 3.10879 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00002 -0.00194 D109 3.13915 0.00000 0.00000 0.00001 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 -0.00001 0.00224 D112 -3.13736 0.00000 0.00001 -0.00001 -0.00001 -3.13736 D113 -3.14040 0.00000 -0.00001 -0.00002 -0.00002 -3.14042 D114 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00065 D115 -0.00081 0.00000 -0.00001 -0.00001 -0.00002 -0.00083 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00068 0.00000 0.00001 0.00001 0.00002 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.663732D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927896 6.677468 2 9 0 -2.006633 10.812430 2.835585 3 9 0 2.412513 9.468844 0.000290 4 8 0 1.073004 8.393410 4.471714 5 7 0 1.117131 11.170074 5.084252 6 7 0 2.152189 10.906964 5.913903 7 7 0 2.698807 12.551901 4.461801 8 7 0 -0.511466 7.358149 6.486284 9 7 0 3.789853 4.281550 11.978310 10 6 0 3.071478 11.760146 5.502144 11 6 0 1.463168 12.146074 4.227271 12 6 0 -0.104860 10.396230 5.145476 13 6 0 -0.064424 9.169057 4.193672 14 6 0 -1.365216 8.319592 4.372325 15 6 0 -1.373915 7.104415 3.433662 16 6 0 -1.499477 7.859418 5.800506 17 6 0 -2.209281 7.235723 8.040676 18 6 0 -0.891001 7.007036 7.765390 19 6 0 2.997849 4.743925 11.268215 20 6 0 0.109618 6.428788 8.681385 21 6 0 -0.108384 6.398295 10.064231 22 6 0 0.832859 5.843402 10.916318 23 6 0 2.017473 5.315876 10.389481 24 6 0 2.251165 5.348550 9.010369 25 6 0 1.300459 5.902286 8.167245 26 6 0 0.062717 9.652304 2.751573 27 6 0 1.188262 9.325191 1.997453 28 6 0 1.313659 9.799274 0.701852 29 6 0 0.353467 10.599876 0.105916 30 6 0 -0.775095 10.932353 0.846862 31 6 0 -0.898894 10.457680 2.141345 32 1 0 4.042799 11.817593 5.972737 33 1 0 0.793141 12.525586 3.469339 34 1 0 0.904152 7.946034 5.320601 35 1 0 -2.219740 8.957269 4.136006 36 1 0 -2.757799 7.022155 8.945908 37 1 0 -1.011508 6.825453 10.485912 38 1 0 0.658310 5.825280 11.985877 39 1 0 3.169800 4.939951 8.605189 40 1 0 1.475199 5.923873 7.098077 41 1 0 1.961455 8.705067 2.430526 42 1 0 0.486035 10.953292 -0.909348 43 1 0 -1.558333 11.555647 0.432416 44 1 0 -0.946319 11.045123 4.900999 45 1 0 -0.210045 10.061590 6.177818 46 1 0 -0.494879 6.482304 3.614815 47 1 0 -2.270642 6.503231 3.600015 48 1 0 -1.365111 7.426848 2.390098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904419 0.000000 3 F 8.727987 5.419684 0.000000 4 O 4.649049 4.244142 4.790039 0.000000 5 N 5.471968 3.865529 5.515330 2.843767 0.000000 6 N 5.994152 5.175015 6.091533 3.092330 1.352366 7 N 7.660690 5.273662 5.430680 4.465018 2.190569 8 N 2.553173 5.243585 7.421106 2.764201 4.375934 9 N 9.348826 12.642826 13.125473 8.979847 10.105604 10 C 7.269405 5.813426 5.996224 4.048530 2.083817 11 C 6.607047 3.969247 5.092758 3.780803 1.344148 12 C 4.096397 3.020855 5.802599 2.419216 1.447703 13 C 4.035556 2.883964 4.879502 1.404520 2.488629 14 C 2.848943 2.997871 5.891240 2.441361 3.846315 15 C 3.717730 3.808859 5.631662 2.954060 5.045725 16 C 1.733227 4.215239 7.178887 2.944230 4.280198 17 C 1.717994 6.318772 9.539162 4.985090 5.940082 18 C 2.539596 6.326819 8.790363 4.077702 5.343405 19 C 8.191565 11.531732 12.232482 7.950862 9.114488 20 C 3.986057 7.607117 9.481914 4.744385 6.036079 21 C 4.704284 8.679934 10.819710 6.054124 7.005138 22 C 6.078603 9.902131 11.610289 6.934921 7.903622 23 C 6.760589 10.171868 11.195468 6.736707 7.951586 24 C 6.292511 9.279589 9.908803 5.590941 7.112705 25 C 4.975489 7.966993 8.980878 4.462554 6.106394 26 C 5.265269 2.373850 3.622810 2.358893 2.976039 27 C 6.429394 3.622389 2.346932 2.646406 3.596801 28 C 7.599772 4.074757 1.344936 4.030661 4.595993 29 C 7.843658 3.614740 2.351608 4.944331 5.068741 30 C 6.923973 2.342240 3.608239 4.795962 4.646774 31 C 5.600098 1.354587 4.065382 3.685133 3.637659 32 H 8.070161 6.888230 6.621524 4.774702 3.125416 33 H 6.764981 3.342945 4.899015 4.261215 2.133149 34 H 4.126555 4.781652 5.735836 0.974303 3.239700 35 H 2.848933 2.275551 6.230861 3.357499 4.114655 36 H 2.453866 7.229556 10.618027 6.047628 6.865326 37 H 4.432330 8.684109 11.342826 6.555475 7.251535 38 H 6.777282 10.756460 12.649391 7.951724 8.741268 39 H 7.114972 9.724700 9.753391 5.780013 7.444789 40 H 4.914973 7.361385 7.988990 3.627418 5.630838 41 H 6.571619 4.511184 2.587056 2.247871 3.719060 42 H 8.877827 4.500862 2.596602 5.987767 6.030632 43 H 7.363372 2.555106 4.506561 5.765379 5.380182 44 H 4.130551 2.333312 6.146817 3.360585 2.075336 45 H 3.542118 3.868077 6.737285 2.709212 2.045976 46 H 4.208290 4.652160 5.516987 2.616268 5.170397 47 H 3.467282 4.384433 6.609450 3.938605 5.954779 48 H 4.613274 3.474503 4.914405 3.348398 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474010 6.432686 0.000000 9 N 9.129900 11.228847 7.624247 0.000000 10 C 1.320059 1.359439 5.760520 9.918980 0.000000 11 C 2.203378 1.321554 5.650359 11.284627 2.088278 12 C 2.438360 3.602066 3.345599 9.962214 3.475140 13 C 3.300439 4.376183 2.955555 9.967134 4.273140 14 C 4.630670 5.868282 2.474285 10.036509 5.726968 15 C 5.748425 6.878898 3.182248 10.375166 6.761358 16 C 4.757632 6.437167 1.302969 8.885010 6.016504 17 C 6.084702 8.072139 2.305146 7.760264 7.402767 18 C 5.281899 7.385524 1.379652 6.862023 6.589050 19 C 8.207731 10.362490 6.482000 1.159869 9.081869 20 C 5.646691 7.874092 2.463316 5.387436 6.877759 21 C 6.531731 8.782621 3.726325 4.831207 7.724869 22 C 7.239092 9.494552 4.871023 3.508707 8.326617 23 C 7.163046 9.378789 5.079504 2.595291 8.156323 24 C 6.363479 8.531009 4.247543 3.509234 7.354530 25 C 5.554260 7.739708 2.868491 4.831985 6.674863 26 C 3.992543 4.275689 4.420509 11.307927 4.589257 27 C 4.332406 4.332022 5.187286 11.481467 4.664586 28 C 5.394033 4.861358 6.538336 12.795910 5.475194 29 C 6.087891 5.318341 7.208745 13.881056 6.152486 30 C 5.851884 5.268654 6.681880 13.747038 6.095328 31 C 4.872695 4.765892 5.351233 12.525766 5.362391 32 H 2.099312 2.151384 6.394662 9.639648 1.080844 33 H 3.231539 2.148776 6.124244 12.220761 3.147859 34 H 3.267524 5.017204 1.925721 8.129010 4.390639 35 H 5.106466 6.100789 3.316503 10.930658 6.141615 36 H 6.956492 8.969942 3.347932 7.718687 8.263688 37 H 6.897172 9.102119 4.065812 5.634870 8.115412 38 H 8.057547 10.296737 5.827828 3.491378 9.115087 39 H 6.624484 8.679359 4.887654 3.492263 7.493571 40 H 5.166409 7.237260 2.525525 5.645486 6.257570 41 H 4.125366 4.412244 4.937479 10.680389 4.472191 42 H 7.023886 6.025044 8.283444 14.883517 6.960084 43 H 6.650975 5.945730 7.440715 14.656850 6.868706 44 H 3.262793 3.968655 4.036831 10.874998 4.124964 45 H 2.522788 4.196163 2.737626 9.113382 3.756331 46 H 5.645387 6.910646 3.002119 9.651440 6.643533 47 H 6.656454 7.875565 3.486565 10.576449 7.732496 48 H 6.074522 6.861017 4.184755 11.331388 6.938705 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346237 1.553551 0.000000 14 C 4.760543 2.549252 1.563831 0.000000 15 C 5.839280 3.921333 2.560298 1.535519 0.000000 16 C 5.443138 2.968069 2.521199 1.506481 2.487517 17 C 7.220837 4.774890 4.810159 3.917144 4.683978 18 C 6.668592 4.355296 4.256141 3.668865 4.359651 19 C 10.330632 8.891754 8.888671 8.909266 9.277093 20 C 7.372829 5.318764 5.261078 4.931357 5.495083 21 C 8.341274 6.338584 6.491727 6.137492 6.787092 22 C 9.212183 7.410140 7.553745 7.333955 7.902540 23 C 9.215840 7.603544 7.587447 7.528019 7.942531 24 C 8.348970 6.779920 6.569535 6.589139 6.879238 25 C 7.384766 5.594778 5.322028 5.229781 5.568142 26 C 3.218360 2.512426 1.526218 2.538100 3.003481 27 C 3.606250 3.567819 2.533175 3.629255 3.682295 28 C 4.237736 4.702590 3.806454 4.778934 4.684881 29 C 4.539573 5.064454 4.351048 5.133791 5.126012 30 C 4.232033 4.383461 3.849078 4.427602 4.658673 31 C 3.575066 3.107905 2.562993 3.125084 3.624930 32 H 3.131940 4.461805 5.200875 6.636562 7.615887 33 H 1.080475 2.854820 3.539261 4.812928 5.838365 34 H 4.375867 2.655604 1.924550 2.487730 3.075459 35 H 4.872435 2.749974 2.166463 1.092103 2.154478 36 H 8.144731 5.732866 5.869174 4.953815 5.683902 37 H 8.579255 6.487889 6.780983 6.303452 7.067063 38 H 10.039732 8.262390 8.510091 8.263318 8.882933 39 H 8.602730 7.243203 6.914262 7.064381 7.216297 40 H 6.852552 5.129446 4.619224 4.608379 4.789475 41 H 3.913709 3.807971 2.725465 3.871165 3.833153 42 H 5.363056 6.109040 5.433904 6.185433 6.093850 43 H 4.886614 5.066535 4.698364 5.102179 5.371681 44 H 2.733429 1.090360 2.190360 2.807756 4.226712 45 H 3.308981 1.090311 2.180518 2.762026 4.198794 46 H 6.023898 4.220646 2.781907 2.169547 1.092036 47 H 6.795327 4.715348 3.510905 2.171503 1.092344 48 H 5.800471 4.242355 2.824881 2.173986 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734861 6.613642 5.702158 0.000000 20 C 3.596576 2.537507 1.474672 4.227567 0.000000 21 C 4.716924 3.034769 2.503543 3.719570 1.400256 22 C 5.972909 4.411631 3.775458 2.453541 2.420884 23 C 6.316426 5.202705 4.266743 1.435422 2.792145 24 C 5.538501 4.939362 3.764804 2.453768 2.421026 25 C 4.155895 3.756640 2.486857 3.720073 1.399874 26 C 3.866637 6.243113 5.748512 10.258673 6.749514 27 C 4.882175 7.240836 6.554866 10.498077 7.363937 28 C 6.137837 8.534708 7.908900 11.833896 8.745448 29 C 6.585731 8.991419 8.551300 12.879512 9.539188 30 C 5.874202 8.214191 7.955349 12.693949 9.079900 31 C 4.527817 6.848375 6.598249 11.451260 7.747335 32 H 6.812755 8.022369 7.120214 8.897797 7.200410 33 H 5.697680 7.608831 7.193524 11.235544 8.050067 34 H 2.452599 4.194855 3.175104 7.071858 3.772028 35 H 2.120051 4.267351 4.329132 9.789990 5.699088 36 H 3.489690 1.079781 2.208797 6.611424 2.940091 37 H 4.822886 2.753572 2.729236 4.584725 2.161153 38 H 6.859488 5.077109 4.648593 2.675408 3.403667 39 H 6.179942 5.875691 4.633380 2.675762 3.403991 40 H 3.778720 4.023038 2.686532 4.593559 2.150957 41 H 4.904073 7.143374 6.283358 9.740097 6.905360 42 H 7.650912 10.059224 9.629135 13.898147 10.611079 43 H 6.517819 8.773318 8.654924 13.585761 9.854555 44 H 3.356160 5.095505 4.951156 9.787901 6.059445 45 H 2.579643 3.930993 3.509186 8.029961 4.423492 46 H 2.771805 4.805732 4.202324 8.590439 5.102785 47 H 2.697424 4.501086 4.416738 9.468550 5.611729 48 H 3.440356 5.716483 5.412466 10.249607 6.538444 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789277 2.426750 1.399154 0.000000 25 C 2.414420 2.789179 2.407554 1.386117 0.000000 26 C 8.005799 9.042340 8.997962 7.904690 6.702548 27 C 8.678762 9.580987 9.337469 8.131692 7.056571 28 C 10.061959 10.964279 10.697962 9.472028 8.421330 29 C 10.818254 11.820264 11.680808 10.510326 9.378122 30 C 10.293789 11.396354 11.419494 10.343111 9.121267 31 C 8.937317 10.064327 10.147665 9.121928 7.867671 32 H 7.958733 8.392476 8.116767 7.367881 6.879473 33 H 9.047046 10.005531 10.068132 9.183610 8.136080 34 H 5.091439 5.978143 5.818141 4.709114 3.526663 35 H 6.793381 8.061461 8.385683 7.534670 6.162436 36 H 2.942660 4.262019 5.272430 5.281556 4.281341 37 H 1.084394 2.133392 3.385683 3.873436 3.402006 38 H 2.146832 1.083860 2.157613 3.408534 3.873013 39 H 3.873250 3.408641 2.157053 1.083981 2.147631 40 H 3.395716 3.872730 3.390732 2.142423 1.083569 41 H 8.238864 9.026157 8.650707 7.392189 6.418913 42 H 11.896250 12.887111 12.719643 11.529510 10.419237 43 H 11.021456 12.176196 12.282682 11.252626 9.998038 44 H 6.996722 8.149076 8.469461 7.717627 6.493470 45 H 5.341748 6.429163 6.724711 6.024420 4.851726 46 H 6.461533 7.448693 7.319055 6.159396 4.927909 47 H 6.817071 7.974671 8.117548 7.145065 5.828678 48 H 7.844081 8.946217 8.938021 7.824625 6.542552 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825230 2.428912 1.384944 0.000000 30 C 2.443027 2.785965 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720483 2.394075 1.384314 32 H 5.559265 5.492115 6.269294 7.036589 7.090159 33 H 3.050321 3.544728 3.919529 3.900549 3.446033 34 H 3.196760 3.609169 4.993500 5.876995 5.634919 35 H 2.758503 4.040204 4.998729 5.055806 4.099564 36 H 7.296765 8.316032 9.604875 10.031227 9.209522 37 H 8.304520 9.118202 10.487032 11.128959 10.480162 38 H 10.013652 10.597114 11.981291 12.807153 12.337524 39 H 8.131731 8.174288 9.461555 10.592644 10.567058 40 H 5.898169 6.137399 7.480410 8.486083 8.320240 41 H 2.146051 1.081635 2.145984 3.402902 3.867494 42 H 3.908210 3.404898 2.147716 1.083161 2.162212 43 H 3.410133 3.868857 3.377244 2.162193 1.083384 44 H 2.752841 3.993141 4.928740 4.988036 4.059318 45 H 3.461369 4.469116 5.690052 6.121707 5.431078 46 H 3.332416 3.678427 4.770583 5.475990 5.248145 47 H 4.010123 4.742962 5.666611 5.989757 5.425278 48 H 2.668710 3.205868 3.956564 4.270727 3.875341 31 32 33 34 35 31 C 0.000000 32 H 6.399161 0.000000 33 H 2.983754 4.162756 0.000000 34 H 4.434750 5.026466 4.940829 0.000000 35 H 2.823923 7.125618 4.717497 3.490639 0.000000 36 H 7.846046 8.836521 8.537548 5.235101 5.212421 37 H 9.101514 8.416426 9.218490 5.621911 6.806304 38 H 10.990852 9.138951 10.837144 6.998853 8.928214 39 H 9.422361 7.415786 9.464001 4.995820 8.072148 40 H 7.124670 6.526476 7.564097 2.752209 5.623872 41 H 3.367028 5.154325 4.128010 3.169630 4.522683 42 H 3.386796 7.794914 4.662545 6.930418 6.063078 43 H 2.135610 7.882668 3.961454 6.556485 4.572265 44 H 2.821884 5.161069 2.695763 3.633822 2.562411 45 H 4.113942 4.605680 3.796514 2.540045 3.070407 46 H 4.258868 7.390238 6.180730 2.647546 3.061411 47 H 4.432503 8.586722 6.758151 3.888626 2.512405 48 H 3.076553 7.833226 5.640917 3.742587 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726915 2.457343 0.000000 39 H 6.291907 4.957375 4.303538 0.000000 40 H 4.747523 4.298137 4.956573 2.472076 0.000000 41 H 8.219109 8.789806 10.064596 7.332302 5.455045 42 H 11.095150 12.212028 13.878509 11.571053 9.507490 43 H 9.719610 11.124142 13.085606 11.528959 9.238519 44 H 5.985567 7.000080 8.945227 8.242365 6.076027 45 H 4.836480 5.447439 7.241126 6.598989 4.561537 46 H 5.816596 6.899031 8.475624 6.380639 4.040565 47 H 5.393067 7.007483 8.908482 7.556058 5.157850 48 H 6.714312 8.125817 9.936711 8.085631 5.700120 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950471 2.518452 0.000000 44 H 4.475964 5.984998 4.539100 0.000000 45 H 4.538476 7.176879 6.087671 1.771921 0.000000 46 H 3.518067 6.435835 6.082549 4.762078 4.411508 47 H 4.911867 6.909173 6.005662 4.906646 4.853149 48 H 3.563920 5.171933 4.573492 4.424017 4.756350 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318976 0.0729719 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4707300458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282737365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000030 0.000013 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.00D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 0.000001361 0.000001386 2 9 -0.000000140 0.000002375 0.000001871 3 9 -0.000003365 0.000000333 0.000000664 4 8 -0.000003137 -0.000002003 0.000000605 5 7 0.000002886 -0.000001605 -0.000000124 6 7 0.000000324 -0.000002623 0.000001615 7 7 -0.000000770 -0.000002534 0.000000266 8 7 0.000001955 -0.000001997 0.000001327 9 7 -0.000001182 -0.000001556 -0.000003889 10 6 0.000002245 -0.000002473 -0.000002361 11 6 0.000003452 0.000001376 -0.000000978 12 6 0.000000595 0.000001539 0.000000730 13 6 0.000004122 -0.000000235 0.000000647 14 6 -0.000000631 0.000000991 0.000001031 15 6 -0.000001019 0.000002570 0.000000416 16 6 -0.000000116 0.000002358 0.000002596 17 6 -0.000000142 0.000001016 0.000001000 18 6 -0.000000824 0.000002146 -0.000000783 19 6 0.000001645 -0.000004863 0.000001454 20 6 0.000000963 -0.000000538 -0.000000674 21 6 0.000001616 -0.000000223 0.000002161 22 6 -0.000001617 -0.000001222 -0.000002165 23 6 0.000000365 -0.000001118 -0.000002642 24 6 -0.000001315 -0.000001031 -0.000000169 25 6 -0.000000989 -0.000001816 -0.000001171 26 6 -0.000000458 -0.000000383 0.000000128 27 6 -0.000001271 -0.000000227 0.000000288 28 6 0.000000762 -0.000000582 -0.000002010 29 6 -0.000000401 0.000000074 -0.000000054 30 6 -0.000000094 0.000001751 0.000001363 31 6 0.000000841 0.000001241 0.000000999 32 1 0.000001478 -0.000002257 -0.000001070 33 1 0.000001333 0.000000058 -0.000000209 34 1 -0.000000768 0.000001707 -0.000003174 35 1 -0.000000990 0.000001986 0.000000421 36 1 0.000000304 0.000001477 0.000000626 37 1 0.000000944 0.000000339 0.000000113 38 1 0.000000737 -0.000001086 -0.000000175 39 1 -0.000000724 -0.000002333 -0.000002057 40 1 -0.000000905 -0.000000430 -0.000000925 41 1 -0.000001172 -0.000000049 -0.000000823 42 1 -0.000001080 0.000000727 0.000000540 43 1 -0.000000047 0.000001928 0.000000980 44 1 0.000000581 0.000001896 0.000000486 45 1 0.000001884 -0.000000536 0.000000313 46 1 -0.000001719 0.000000822 0.000000196 47 1 -0.000002030 0.000002391 0.000001387 48 1 -0.000001960 0.000001258 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003378 RMS 0.000000778 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= -1.23D-11 DEPred=-3.66D-10 R= 3.35D-02 Trust test= 3.35D-02 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00006 0.00119 0.00289 0.00325 Eigenvalues --- 0.00472 0.00744 0.00822 0.00987 0.01035 Eigenvalues --- 0.01146 0.01232 0.01492 0.01847 0.01977 Eigenvalues --- 0.02047 0.02066 0.02096 0.02138 0.02153 Eigenvalues --- 0.02161 0.02187 0.02221 0.02235 0.02244 Eigenvalues --- 0.02268 0.02300 0.02390 0.02433 0.02465 Eigenvalues --- 0.02617 0.02677 0.03276 0.03427 0.03759 Eigenvalues --- 0.04563 0.04689 0.05142 0.05301 0.05466 Eigenvalues --- 0.05634 0.05754 0.06026 0.06088 0.07054 Eigenvalues --- 0.07802 0.07979 0.08504 0.09155 0.10384 Eigenvalues --- 0.12053 0.12747 0.13107 0.13705 0.14067 Eigenvalues --- 0.14823 0.15106 0.15241 0.15612 0.15890 Eigenvalues --- 0.15936 0.15975 0.16011 0.16073 0.16466 Eigenvalues --- 0.17503 0.18535 0.19091 0.19797 0.20604 Eigenvalues --- 0.21342 0.21354 0.22112 0.22427 0.22579 Eigenvalues --- 0.23026 0.23191 0.23752 0.23810 0.24451 Eigenvalues --- 0.24777 0.25046 0.25327 0.25781 0.26225 Eigenvalues --- 0.27768 0.28866 0.29024 0.29867 0.30868 Eigenvalues --- 0.31411 0.32335 0.33125 0.33335 0.34260 Eigenvalues --- 0.34529 0.34641 0.34743 0.34999 0.35205 Eigenvalues --- 0.35455 0.35474 0.35523 0.35581 0.35634 Eigenvalues --- 0.35652 0.35814 0.36027 0.36227 0.36438 Eigenvalues --- 0.37489 0.38058 0.38787 0.39905 0.40552 Eigenvalues --- 0.41208 0.42190 0.43417 0.44215 0.44888 Eigenvalues --- 0.45712 0.45998 0.46843 0.46981 0.47470 Eigenvalues --- 0.47921 0.48114 0.48659 0.49701 0.50249 Eigenvalues --- 0.51380 0.51660 0.53557 0.54317 0.58031 Eigenvalues --- 0.61396 0.63733 1.25963 Eigenvalue 1 is 7.44D-11 Eigenvector: D31 D30 D37 D34 D32 1 -0.27733 -0.22515 -0.21742 -0.18843 -0.18525 D7 D36 D6 D66 D65 1 -0.18290 -0.16524 -0.16395 -0.16389 -0.15880 Eigenvalue 2 is 6.08D-05 Eigenvector: D76 D75 D82 D64 D78 1 -0.26560 -0.19525 0.19101 -0.18545 -0.17806 D72 D63 D17 D77 D54 1 0.16787 -0.16599 -0.16373 -0.16363 0.15973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-2.81302474D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05971 0.06426 0.53862 0.36610 -0.02868 Iteration 1 RMS(Cart)= 0.00006863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65416 0.00000 -0.00001 0.00000 0.00000 2.65416 R6 1.84117 0.00000 -0.00001 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 -0.00001 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 -0.00001 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 -0.00001 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11309 0.00000 -0.00001 -0.00001 -0.00001 2.11307 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 0.00000 0.00000 -0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90055 0.00000 0.00001 0.00001 0.00002 1.90057 A17 1.86036 0.00000 0.00000 0.00000 -0.00001 1.86035 A18 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00001 1.91787 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91349 0.00000 0.00001 -0.00001 0.00000 1.91349 A22 1.92946 0.00000 -0.00001 -0.00001 -0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91499 0.00000 -0.00001 0.00001 0.00000 1.91499 A25 1.90811 0.00000 0.00000 0.00000 -0.00001 1.90810 A26 1.92754 0.00000 0.00001 0.00001 0.00002 1.92756 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88489 0.00000 0.00001 0.00001 0.00002 1.88491 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 -0.00001 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00001 -0.00001 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 -0.00001 0.00000 -0.00001 2.14646 A41 2.15184 0.00000 0.00001 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00001 2.24732 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00001 0.00001 0.00002 3.14153 A85 3.14188 0.00000 -0.00002 0.00000 -0.00002 3.14186 D1 0.00026 0.00000 0.00001 -0.00001 0.00000 0.00026 D2 3.12762 0.00000 -0.00002 -0.00001 -0.00002 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00001 0.00001 -3.11311 D5 1.26514 0.00000 -0.00003 0.00000 -0.00003 1.26511 D6 -0.84825 0.00000 -0.00002 0.00000 -0.00002 -0.84827 D7 -2.94932 0.00000 -0.00003 0.00000 -0.00003 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08672 0.00000 -0.00001 0.00000 -0.00001 3.08671 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08137 0.00000 0.00001 0.00000 0.00001 -3.08136 D13 0.06781 0.00000 0.00001 -0.00001 0.00000 0.06781 D14 -1.58219 0.00000 0.00000 0.00002 0.00002 -1.58217 D15 2.55939 0.00000 -0.00001 0.00001 0.00000 2.55939 D16 0.51573 0.00000 -0.00002 0.00001 -0.00001 0.51572 D17 1.48649 0.00000 -0.00001 0.00003 0.00002 1.48651 D18 -0.65512 0.00000 -0.00001 0.00002 0.00000 -0.65512 D19 -2.69878 0.00000 -0.00002 0.00001 -0.00001 -2.69879 D20 -0.00262 0.00000 0.00001 -0.00001 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00001 0.00001 3.13201 D22 -0.00083 0.00000 -0.00001 0.00001 0.00000 -0.00083 D23 -3.13533 0.00000 0.00001 -0.00001 0.00000 -3.13533 D24 0.00409 0.00000 0.00000 -0.00001 -0.00001 0.00408 D25 3.13774 0.00000 0.00001 0.00000 0.00000 3.13775 D26 -0.00853 0.00000 -0.00001 0.00001 0.00000 -0.00852 D27 -3.13584 0.00000 0.00001 0.00001 0.00003 -3.13581 D28 0.01515 0.00000 0.00001 -0.00001 0.00000 0.01515 D29 -3.13627 0.00000 -0.00001 0.00000 -0.00001 -3.13628 D30 0.95313 0.00000 0.00001 0.00000 0.00001 0.95314 D31 3.07524 0.00000 0.00000 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0.00000 0.00000 -0.00002 -0.00003 2.04348 D51 -1.06626 0.00000 0.00002 -0.00001 0.00001 -1.06625 D52 -2.13099 0.00000 -0.00001 -0.00001 -0.00002 -2.13101 D53 1.04243 0.00000 0.00001 0.00000 0.00002 1.04244 D54 1.00714 0.00000 -0.00002 -0.00002 -0.00004 1.00710 D55 3.10359 0.00000 -0.00002 -0.00002 -0.00004 3.10355 D56 -1.08913 0.00000 -0.00002 -0.00002 -0.00004 -1.08917 D57 -1.13145 0.00000 -0.00002 -0.00001 -0.00003 -1.13147 D58 0.96500 0.00000 -0.00002 -0.00001 -0.00003 0.96497 D59 3.05547 0.00000 -0.00002 -0.00001 -0.00003 3.05544 D60 3.08511 0.00000 -0.00002 -0.00001 -0.00003 3.08508 D61 -1.10163 0.00000 -0.00002 -0.00001 -0.00003 -1.10165 D62 0.98884 0.00000 -0.00002 -0.00001 -0.00003 0.98881 D63 2.36964 0.00000 0.00003 0.00002 0.00006 2.36969 D64 -0.78755 0.00000 0.00001 0.00002 0.00003 -0.78751 D65 -1.76458 0.00000 0.00002 0.00002 0.00004 -1.76454 D66 1.36142 0.00000 0.00000 0.00002 0.00002 1.36144 D67 0.30962 0.00000 0.00002 0.00002 0.00004 0.30966 D68 -2.84757 0.00000 0.00000 0.00002 0.00002 -2.84755 D69 -0.01465 0.00000 -0.00001 0.00001 0.00000 -0.01465 D70 3.13761 0.00000 0.00001 -0.00001 0.00000 3.13762 D71 3.10448 0.00000 -0.00001 -0.00001 -0.00001 3.10447 D72 -0.02644 0.00000 0.00001 -0.00002 -0.00001 -0.02645 D73 2.83191 0.00000 0.00002 0.00001 0.00003 2.83194 D74 -0.30744 0.00000 0.00001 0.00002 0.00003 -0.30741 D75 -0.32085 0.00000 0.00000 0.00003 0.00003 -0.32081 D76 2.82299 0.00000 -0.00001 0.00004 0.00003 2.82302 D77 3.13265 0.00000 -0.00002 0.00002 0.00000 3.13265 D78 -0.02746 0.00000 -0.00001 0.00002 0.00001 -0.02745 D79 -0.01117 0.00000 -0.00001 0.00001 0.00000 -0.01117 D80 3.11191 0.00000 0.00000 0.00001 0.00001 3.11192 D81 -3.13628 0.00000 0.00001 -0.00002 -0.00001 -3.13628 D82 -0.00124 0.00000 0.00002 -0.00003 -0.00001 -0.00124 D83 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D84 -3.14063 0.00000 0.00001 -0.00002 -0.00001 -3.14064 D85 0.00726 0.00000 0.00002 -0.00001 0.00001 0.00727 D86 3.13921 0.00000 0.00001 0.00000 0.00000 3.13921 D87 -3.11606 0.00000 0.00001 -0.00001 0.00000 -3.11607 D88 0.01588 0.00000 0.00000 0.00000 -0.00001 0.01588 D89 3.13795 0.00000 -0.00001 0.00002 0.00001 3.13796 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00038 D91 0.00599 0.00000 0.00000 0.00001 0.00001 0.00600 D92 -3.13158 0.00000 0.00000 -0.00001 0.00000 -3.13159 D93 -3.14155 0.00000 0.00000 -0.00002 -0.00001 -3.14157 D94 0.00322 0.00000 0.00001 -0.00001 -0.00001 0.00322 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13504 D99 3.13838 0.00000 0.00001 -0.00001 0.00000 3.13838 D100 0.00336 0.00000 -0.00001 0.00000 0.00000 0.00336 D101 -3.10970 0.00000 0.00002 0.00001 0.00003 -3.10967 D102 0.02724 0.00000 0.00001 0.00001 0.00002 0.02726 D103 0.00178 0.00000 -0.00001 0.00000 0.00000 0.00177 D104 3.13872 0.00000 -0.00002 0.00000 -0.00002 3.13871 D105 -0.02208 0.00000 -0.00001 0.00000 -0.00001 -0.02209 D106 3.10879 0.00000 -0.00002 -0.00002 -0.00003 3.10875 D107 -3.13281 0.00000 0.00001 0.00001 0.00002 -3.13278 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.676061D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992941 7.927840 6.677466 2 9 0 -2.006629 10.812466 2.835587 3 9 0 2.412548 9.468899 0.000328 4 8 0 1.072954 8.393362 4.471696 5 7 0 1.117139 11.170017 5.084231 6 7 0 2.152200 10.906857 5.913861 7 7 0 2.698849 12.551798 4.461772 8 7 0 -0.511475 7.358174 6.486300 9 7 0 3.789916 4.281655 11.978288 10 6 0 3.071510 11.760014 5.502096 11 6 0 1.463192 12.146023 4.227261 12 6 0 -0.104868 10.396203 5.145471 13 6 0 -0.064457 9.169033 4.193660 14 6 0 -1.365255 8.319579 4.372325 15 6 0 -1.373954 7.104396 3.433673 16 6 0 -1.499499 7.859414 5.800517 17 6 0 -2.209307 7.235681 8.040673 18 6 0 -0.891018 7.007042 7.765392 19 6 0 2.997881 4.744006 11.268212 20 6 0 0.109609 6.428814 8.681389 21 6 0 -0.108418 6.398263 10.064232 22 6 0 0.832837 5.843389 10.916316 23 6 0 2.017493 5.315947 10.389482 24 6 0 2.251209 5.348682 9.010374 25 6 0 1.300486 5.902392 8.167253 26 6 0 0.062697 9.652291 2.751565 27 6 0 1.188252 9.325190 1.997457 28 6 0 1.313681 9.799313 0.701872 29 6 0 0.353509 10.599944 0.105946 30 6 0 -0.775062 10.932416 0.846881 31 6 0 -0.898893 10.457703 2.141346 32 1 0 4.042843 11.817416 5.972671 33 1 0 0.793164 12.525567 3.469345 34 1 0 0.904099 7.946008 5.320593 35 1 0 -2.219786 8.957248 4.136006 36 1 0 -2.757832 7.022078 8.945891 37 1 0 -1.011575 6.825350 10.485910 38 1 0 0.658270 5.825215 11.985872 39 1 0 3.169872 4.940142 8.605196 40 1 0 1.475242 5.924020 7.098089 41 1 0 1.961434 8.705052 2.430530 42 1 0 0.486102 10.953395 -0.909303 43 1 0 -1.558279 11.555738 0.432440 44 1 0 -0.946327 11.045107 4.901020 45 1 0 -0.210028 10.061545 6.177809 46 1 0 -0.494897 6.482307 3.614806 47 1 0 -2.270664 6.503195 3.600060 48 1 0 -1.365189 7.426821 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904479 0.000000 3 F 8.728020 5.419685 0.000000 4 O 4.649047 4.244143 4.790034 0.000000 5 N 5.472008 3.865510 5.515247 2.843759 0.000000 6 N 5.994173 5.174991 6.091417 3.092291 1.352365 7 N 7.660728 5.273640 5.430535 4.465000 2.190566 8 N 2.553181 5.243599 7.421112 2.764174 4.375881 9 N 9.348825 12.642801 13.125401 8.979807 10.105508 10 C 7.269431 5.813400 5.996073 4.048493 2.083813 11 C 6.607094 3.969230 5.092664 3.780807 1.344149 12 C 4.096437 3.020850 5.802565 2.419217 1.447701 13 C 4.035576 2.883968 4.879498 1.404519 2.488619 14 C 2.848947 2.997901 5.891271 2.441348 3.846308 15 C 3.717710 3.808907 5.631725 2.954028 5.045707 16 C 1.733231 4.215271 7.178909 2.944211 4.280182 17 C 1.717993 6.318813 9.539179 4.985083 5.940100 18 C 2.539594 6.326834 8.790364 4.077683 5.343378 19 C 8.191563 11.531717 12.232434 7.950835 9.114408 20 C 3.986052 7.607120 9.481902 4.744365 6.036031 21 C 4.704282 8.679960 10.819715 6.054132 7.005144 22 C 6.078600 9.902146 11.610280 6.934922 7.903608 23 C 6.760584 10.171854 11.195427 6.736677 7.951507 24 C 6.292506 9.279554 9.908741 5.590882 7.112571 25 C 4.975482 7.966963 8.980830 4.462493 6.106269 26 C 5.265297 2.373853 3.622808 2.358892 2.976016 27 C 6.429420 3.622391 2.346929 2.646405 3.596751 28 C 7.599811 4.074761 1.344933 4.030660 4.595925 29 C 7.843708 3.614742 2.351607 4.944328 5.068672 30 C 6.924030 2.342242 3.608238 4.795961 4.646720 31 C 5.600146 1.354588 4.065381 3.685135 3.637629 32 H 8.070180 6.888203 6.621349 4.774653 3.125411 33 H 6.765037 3.342934 4.898949 4.261234 2.133150 34 H 4.126543 4.781650 5.735837 0.974301 3.239675 35 H 2.848942 2.275601 6.230901 3.357498 4.114674 36 H 2.453862 7.229604 10.618044 6.047625 6.865364 37 H 4.432329 8.684162 11.342856 6.555508 7.251599 38 H 6.777282 10.756490 12.649394 7.951740 8.741288 39 H 7.114966 9.724646 9.753304 5.779932 7.444612 40 H 4.914965 7.361336 7.988925 3.627317 5.630662 41 H 6.571633 4.511185 2.587053 2.247867 3.719008 42 H 8.877882 4.500863 2.596603 5.987764 6.030554 43 H 7.363440 2.555110 4.506559 5.765379 5.380130 44 H 4.130587 2.333319 6.146808 3.360591 2.075346 45 H 3.542169 3.868088 6.737240 2.709188 2.045971 46 H 4.208286 4.652182 5.517012 2.616209 5.170348 47 H 3.467235 4.384513 6.609534 3.938561 5.954763 48 H 4.613247 3.474549 4.914510 3.348397 5.237536 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473924 6.432622 0.000000 9 N 9.129769 11.228700 7.624229 0.000000 10 C 1.320061 1.359438 5.760437 9.918821 0.000000 11 C 2.203380 1.321551 5.650315 11.284518 2.088276 12 C 2.438349 3.602063 3.345560 9.962150 3.475132 13 C 3.300407 4.376168 2.955543 9.967100 4.273111 14 C 4.630640 5.868272 2.474294 10.036498 5.726942 15 C 5.748373 6.878873 3.182264 10.375156 6.761310 16 C 4.757589 6.437144 1.302970 8.884994 6.016466 17 C 6.084702 8.072151 2.305148 7.760267 7.402769 18 C 5.281846 7.385484 1.379646 6.862023 6.588997 19 C 8.207617 10.362368 6.481986 1.159869 9.081733 20 C 5.646614 7.874024 2.463305 5.387438 6.877678 21 C 6.531722 8.782613 3.726322 4.831215 7.724856 22 C 7.239060 9.494519 4.871016 3.508719 8.326577 23 C 7.162932 9.378674 5.079488 2.595293 8.156193 24 C 6.363294 8.530829 4.247521 3.509227 7.354325 25 C 5.554085 7.739548 2.868468 4.831981 6.674678 26 C 3.992502 4.275657 4.420508 11.307887 4.589213 27 C 4.332330 4.331946 5.187286 11.481415 4.664497 28 C 5.393940 4.861246 6.538346 12.795852 5.475076 29 C 6.087804 5.318231 7.208758 13.881000 6.152376 30 C 5.851820 5.268576 6.681896 13.746994 6.095249 31 C 4.872656 4.765853 5.351243 12.525730 5.362346 32 H 2.099312 2.151384 6.394565 9.639455 1.080843 33 H 3.231541 2.148775 6.124218 12.220667 3.147858 34 H 3.267468 5.017171 1.925688 8.128980 4.390588 35 H 5.106466 6.100809 3.316511 10.930648 6.141622 36 H 6.956517 8.969977 3.347935 7.718701 8.263716 37 H 6.897231 9.102180 4.065818 5.634881 8.115472 38 H 8.057557 10.296745 5.827826 3.491395 9.115093 39 H 6.624245 8.679120 4.887629 3.492250 7.493301 40 H 5.166172 7.237045 2.525497 5.645478 6.257323 41 H 4.125279 4.412163 4.937473 10.680331 4.472090 42 H 7.023788 6.024914 8.283461 14.883457 6.959957 43 H 6.650915 5.945653 7.440737 14.656810 6.868631 44 H 3.262794 3.968673 4.036791 10.874925 4.124973 45 H 2.522764 4.196154 2.737563 9.113299 3.756312 46 H 5.645300 6.910578 3.002149 9.651441 6.643442 47 H 6.656398 7.875544 3.486562 10.576415 7.732445 48 H 6.074497 6.861020 4.184776 11.331391 6.938685 11 12 13 14 15 11 C 0.000000 12 C 2.522655 0.000000 13 C 3.346238 1.553552 0.000000 14 C 4.760549 2.549254 1.563831 0.000000 15 C 5.839279 3.921330 2.560290 1.535517 0.000000 16 C 5.443132 2.968060 2.521197 1.506488 2.487521 17 C 7.220860 4.774909 4.810170 3.917147 4.683962 18 C 6.668568 4.355277 4.256134 3.668864 4.359644 19 C 10.330543 8.891701 8.888648 8.909261 9.277089 20 C 7.372782 5.318731 5.261065 4.931354 5.495079 21 C 8.341279 6.338592 6.491742 6.137499 6.787084 22 C 9.212166 7.410133 7.553751 7.333959 7.902533 23 C 9.215756 7.603491 7.587423 7.528012 7.942527 24 C 8.348832 6.779827 6.569484 6.589123 6.879239 25 C 7.384642 5.594687 5.321978 5.229765 5.568143 26 C 3.218348 2.512423 1.526219 2.538115 3.003499 27 C 3.606205 3.567803 2.533174 3.629276 3.682328 28 C 4.237660 4.702566 3.806455 4.778968 4.684943 29 C 4.539493 5.064428 4.351047 5.133829 5.126085 30 C 4.231972 4.383441 3.849079 4.427640 4.658745 31 C 3.575040 3.107897 2.562996 3.125114 3.624977 32 H 3.131939 4.461795 5.200839 6.636527 7.615823 33 H 1.080475 2.854829 3.539275 4.812949 5.838388 34 H 4.375853 2.655587 1.924544 2.487717 3.075436 35 H 4.872467 2.749998 2.166476 1.092104 2.154475 36 H 8.144773 5.732900 5.869190 4.953816 5.683876 37 H 8.579319 6.487942 6.781024 6.303470 7.067052 38 H 10.039749 8.262409 8.510113 8.263329 8.882924 39 H 8.602546 7.243081 6.914192 7.064359 7.216301 40 H 6.852381 5.129317 4.619144 4.608353 4.789483 41 H 3.913664 3.807952 2.725461 3.871177 3.833172 42 H 5.362961 6.109009 5.433902 6.185475 6.093935 43 H 4.886551 5.066516 4.698366 5.102222 5.371761 44 H 2.733450 1.090361 2.190368 2.807761 4.226722 45 H 3.308981 1.090311 2.180509 2.762022 4.198778 46 H 6.023860 4.220621 2.781878 2.169545 1.092037 47 H 6.795334 4.715345 3.510897 2.171499 1.092344 48 H 5.800495 4.242367 2.824892 2.173985 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226550 1.365994 0.000000 19 C 7.734849 6.613641 5.702158 0.000000 20 C 3.596564 2.537503 1.474670 4.227569 0.000000 21 C 4.716920 3.034764 2.503545 3.719573 1.400258 22 C 5.972902 4.411626 3.775459 2.453546 2.420884 23 C 6.316412 5.202703 4.266741 1.435425 2.792145 24 C 5.538481 4.939360 3.764801 2.453769 2.421026 25 C 4.155874 3.756637 2.486852 3.720075 1.399873 26 C 3.866648 6.243129 5.748511 10.258647 6.749505 27 C 4.882189 7.240850 6.554865 10.498043 7.363926 28 C 6.137863 8.534732 7.908906 11.833858 8.745441 29 C 6.585764 8.991451 8.551311 12.879476 9.539184 30 C 5.874237 8.214229 7.955363 12.693922 9.079900 31 C 4.527843 6.848407 6.598259 11.451239 7.747334 32 H 6.812706 8.022362 7.120150 8.897630 7.200313 33 H 5.697688 7.608861 7.193512 11.235470 8.050034 34 H 2.452572 4.194842 3.175082 7.071839 3.772008 35 H 2.120059 4.267356 4.329131 9.789986 5.699085 36 H 3.489687 1.079781 2.208800 6.611430 2.940092 37 H 4.822890 2.753564 2.729242 4.584727 2.161154 38 H 6.859486 5.077106 4.648597 2.675411 3.403669 39 H 6.179919 5.875691 4.633375 2.675762 3.403991 40 H 3.778694 4.023036 2.686525 4.593560 2.150956 41 H 4.904077 7.143377 6.283349 9.740058 6.905343 42 H 7.650948 10.059259 9.629148 13.898108 10.611077 43 H 6.517861 8.773365 8.654944 13.585737 9.854560 44 H 3.356149 5.095514 4.951127 9.787839 6.059402 45 H 2.579625 3.931016 3.509153 8.029888 4.423439 46 H 2.771819 4.805733 4.202335 8.590449 5.102798 47 H 2.697412 4.501038 4.416704 9.468519 5.611696 48 H 3.440360 5.716466 5.412463 10.249617 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407632 1.399699 0.000000 24 C 2.789278 2.426753 1.399154 0.000000 25 C 2.414420 2.789180 2.407554 1.386118 0.000000 26 C 8.005815 9.042346 8.997937 7.904640 6.702502 27 C 8.678774 9.580987 9.337438 8.131636 7.056524 28 C 10.061972 10.964279 10.697930 9.471973 8.421287 29 C 10.818270 11.820266 11.680778 10.510274 9.378083 30 C 10.293810 11.396362 11.419471 10.343066 9.121233 31 C 8.937339 10.064338 10.147645 9.121885 7.867635 32 H 7.958709 8.392423 8.116610 7.367640 6.879260 33 H 9.047057 10.005521 10.068063 9.183495 8.135980 34 H 5.091445 5.978144 5.818118 4.709065 3.526608 35 H 6.793390 8.061466 8.385676 7.534654 6.162419 36 H 2.942656 4.262017 5.272434 5.281562 4.281345 37 H 1.084393 2.133390 3.385683 3.873436 3.402006 38 H 2.146834 1.083860 2.157615 3.408537 3.873015 39 H 3.873252 3.408645 2.157054 1.083981 2.147632 40 H 3.395716 3.872731 3.390731 2.142422 1.083568 41 H 8.238869 9.026152 8.650670 7.392127 6.418859 42 H 11.896266 12.887112 12.719611 11.529458 10.419199 43 H 11.021482 12.176208 12.282663 11.252586 9.998009 44 H 6.996714 8.149055 8.469399 7.717531 6.493379 45 H 5.341745 6.429141 6.724636 6.024300 4.851607 46 H 6.461541 7.448701 7.319066 6.159412 4.927928 47 H 6.817025 7.974626 8.117517 7.145049 5.828664 48 H 7.844082 8.946220 8.938028 7.824637 6.542564 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384943 0.000000 30 C 2.443027 2.785965 2.380713 1.390394 0.000000 31 C 1.394887 2.378963 2.720486 2.394075 1.384314 32 H 5.559213 5.492013 6.269161 7.036469 7.090074 33 H 3.050329 3.544710 3.919478 3.900485 3.445981 34 H 3.196758 3.609172 4.993504 5.876995 5.634919 35 H 2.758530 4.040234 4.998773 5.055856 4.099617 36 H 7.296786 8.316047 9.604900 10.031262 9.209565 37 H 8.304561 9.118238 10.487071 11.129001 10.480210 38 H 10.013673 10.597129 11.981305 12.807168 12.337547 39 H 8.131659 8.174208 9.461475 10.592569 10.566991 40 H 5.898098 6.137326 7.480347 8.486025 8.320186 41 H 2.146050 1.081635 2.145984 3.402900 3.867493 42 H 3.908209 3.404896 2.147715 1.083161 2.162211 43 H 3.410134 3.868857 3.377244 2.162192 1.083384 44 H 2.752857 3.993147 4.928741 4.988034 4.059320 45 H 3.461360 4.469088 5.690021 6.121681 5.431066 46 H 3.332401 3.678423 4.770605 5.476023 5.248178 47 H 4.010152 4.743004 5.666694 5.989864 5.425387 48 H 2.668750 3.205938 3.956665 4.270833 3.875434 31 32 33 34 35 31 C 0.000000 32 H 6.399111 0.000000 33 H 2.983740 4.162755 0.000000 34 H 4.434750 5.026402 4.940829 0.000000 35 H 2.823968 7.125617 4.717542 3.490632 0.000000 36 H 7.846083 8.836542 8.537595 5.235091 5.212425 37 H 9.101562 8.416482 9.218554 5.621937 6.806324 38 H 10.990878 9.138949 10.837165 6.998867 8.928227 39 H 9.422297 7.415467 9.463846 4.995755 8.072125 40 H 7.124613 6.526198 7.563957 2.752114 5.623846 41 H 3.367029 5.154206 4.127994 3.169632 4.522704 42 H 3.386795 7.794774 4.662464 6.930418 6.063132 43 H 2.135610 7.882589 3.961395 6.556485 4.572323 44 H 2.821896 5.161077 2.695790 3.633805 2.562440 45 H 4.113941 4.605657 3.796522 2.540000 3.070433 46 H 4.258882 7.390128 6.180716 2.647512 3.061409 47 H 4.432577 8.586652 6.758187 3.888581 2.512410 48 H 3.076615 7.833192 5.640962 3.742590 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726914 2.457344 0.000000 39 H 6.291915 4.957377 4.303541 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219112 8.789835 10.064604 7.332215 5.454964 42 H 11.095189 12.212070 13.878523 11.570977 9.507436 43 H 9.719663 11.124195 13.085632 11.528897 9.238473 44 H 5.985591 7.000114 8.945230 8.242246 6.075907 45 H 4.836522 5.447491 7.241134 6.598840 4.561378 46 H 5.816588 6.899036 8.475630 6.380658 4.040593 47 H 5.393003 7.007425 8.908431 7.556053 5.157854 48 H 6.714283 8.125814 9.936713 8.085648 5.700138 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950470 2.518449 0.000000 44 H 4.475964 5.984991 4.539101 0.000000 45 H 4.538439 7.176848 6.087665 1.771926 0.000000 46 H 3.518049 6.435880 6.082593 4.762067 4.411471 47 H 4.911886 6.909298 6.005789 4.906662 4.853129 48 H 3.563976 5.172050 4.573586 4.424040 4.756350 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318989 0.0729728 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759474689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334909673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000022 -0.000016 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 9.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3489 3405. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002962 0.000001072 -0.000000296 2 9 0.000000310 0.000000945 0.000001291 3 9 -0.000001625 -0.000000304 -0.000001002 4 8 -0.000001147 -0.000000722 -0.000001229 5 7 0.000000249 -0.000000625 0.000000858 6 7 0.000002574 0.000000352 -0.000000060 7 7 0.000001937 -0.000000842 0.000001109 8 7 -0.000002993 -0.000000183 -0.000002618 9 7 -0.000001554 -0.000002530 -0.000002990 10 6 0.000003177 -0.000004060 -0.000000779 11 6 0.000000742 -0.000001157 -0.000001647 12 6 0.000001583 -0.000000683 0.000000587 13 6 0.000001389 0.000000284 -0.000000418 14 6 0.000000065 0.000001682 0.000003329 15 6 -0.000001353 0.000001526 0.000000584 16 6 -0.000002330 0.000003126 -0.000001732 17 6 -0.000000806 0.000001035 -0.000000128 18 6 -0.000000282 -0.000000065 0.000005380 19 6 0.000001827 -0.000002328 -0.000000808 20 6 0.000001189 -0.000000833 0.000001250 21 6 0.000001779 -0.000000612 0.000001032 22 6 0.000000935 -0.000001911 -0.000002939 23 6 -0.000001066 -0.000002212 -0.000000854 24 6 -0.000001665 -0.000001701 0.000000212 25 6 0.000000301 -0.000001951 -0.000000466 26 6 -0.000001660 0.000000816 0.000000172 27 6 -0.000001879 -0.000000356 0.000000634 28 6 -0.000000922 -0.000000529 0.000000023 29 6 -0.000000404 0.000000837 -0.000000431 30 6 -0.000000585 0.000001341 0.000001358 31 6 0.000001853 0.000000748 0.000002633 32 1 0.000001599 -0.000001867 -0.000001154 33 1 0.000001449 0.000000033 0.000000087 34 1 -0.000000002 0.000000748 -0.000001437 35 1 -0.000000021 0.000002728 0.000000750 36 1 0.000000955 0.000001758 0.000001232 37 1 0.000000568 0.000000924 0.000000204 38 1 0.000000564 -0.000000980 -0.000000429 39 1 -0.000000940 -0.000002138 -0.000001868 40 1 -0.000000777 -0.000000435 -0.000001181 41 1 -0.000001069 -0.000000305 -0.000000918 42 1 -0.000001063 0.000000651 0.000000181 43 1 -0.000000223 0.000002006 0.000000935 44 1 0.000001554 0.000001837 0.000000095 45 1 0.000000997 0.000000474 0.000000679 46 1 -0.000002463 0.000001007 -0.000000043 47 1 -0.000001910 0.000002095 0.000000799 48 1 -0.000001819 0.000001306 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005380 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004456 RMS 0.000000804 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= 1.96D-10 DEPred=-3.68D-10 R=-5.33D-01 Trust test=-5.33D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00069 0.00152 0.00313 0.00393 Eigenvalues --- 0.00608 0.00774 0.00869 0.01032 0.01055 Eigenvalues --- 0.01241 0.01487 0.01512 0.01847 0.01947 Eigenvalues --- 0.02043 0.02084 0.02131 0.02145 0.02168 Eigenvalues --- 0.02180 0.02189 0.02218 0.02236 0.02253 Eigenvalues --- 0.02285 0.02334 0.02359 0.02436 0.02475 Eigenvalues --- 0.02565 0.02732 0.03019 0.03530 0.04185 Eigenvalues --- 0.04634 0.04759 0.05062 0.05318 0.05518 Eigenvalues --- 0.05631 0.05806 0.05925 0.06112 0.06671 Eigenvalues --- 0.07801 0.08086 0.08700 0.08987 0.11007 Eigenvalues --- 0.12292 0.13071 0.13231 0.13680 0.14150 Eigenvalues --- 0.14819 0.15208 0.15542 0.15607 0.15872 Eigenvalues --- 0.15911 0.16001 0.16020 0.16186 0.16341 Eigenvalues --- 0.16762 0.19116 0.19603 0.20126 0.20494 Eigenvalues --- 0.21177 0.21262 0.21891 0.22195 0.22641 Eigenvalues --- 0.23102 0.23308 0.23676 0.24021 0.24394 Eigenvalues --- 0.24848 0.25277 0.25476 0.25617 0.26515 Eigenvalues --- 0.28159 0.29261 0.29562 0.29732 0.30417 Eigenvalues --- 0.31627 0.32572 0.33182 0.33310 0.34223 Eigenvalues --- 0.34485 0.34602 0.34699 0.34941 0.35358 Eigenvalues --- 0.35440 0.35473 0.35527 0.35562 0.35595 Eigenvalues --- 0.35646 0.35661 0.36010 0.36175 0.36673 Eigenvalues --- 0.37646 0.38274 0.39945 0.40410 0.40937 Eigenvalues --- 0.41597 0.42538 0.43528 0.44299 0.45306 Eigenvalues --- 0.45965 0.46436 0.46776 0.47191 0.47489 Eigenvalues --- 0.48084 0.48253 0.49382 0.49682 0.49918 Eigenvalues --- 0.50916 0.51590 0.53210 0.54358 0.58266 Eigenvalues --- 0.61938 0.63917 1.26309 Eigenvalue 1 is 9.44D-11 Eigenvector: D31 D37 D66 D30 D34 1 -0.24674 -0.21098 -0.20784 -0.20767 -0.19506 D32 D65 D64 D36 D7 1 -0.18484 -0.18017 -0.17242 -0.17192 -0.16231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-3.19585709D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.01097 -0.00558 0.02367 0.65918 0.33371 Iteration 1 RMS(Cart)= 0.00005394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65416 0.00000 0.00000 0.00000 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00001 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11307 0.00000 0.00001 0.00000 0.00001 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90057 0.00000 -0.00001 0.00000 -0.00001 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00001 1.86036 A18 1.93138 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91349 0.00000 0.00001 0.00000 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D124 -3.13978 0.00000 -0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.238397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927872 6.677467 2 9 0 -2.006629 10.812445 2.835598 3 9 0 2.412519 9.468886 0.000292 4 8 0 1.072995 8.393395 4.471692 5 7 0 1.117131 11.170065 5.084222 6 7 0 2.152195 10.906951 5.913862 7 7 0 2.698803 12.551875 4.461739 8 7 0 -0.511451 7.358166 6.486303 9 7 0 3.789847 4.281534 11.978321 10 6 0 3.071486 11.760120 5.502078 11 6 0 1.463160 12.146058 4.227227 12 6 0 -0.104857 10.396225 5.145465 13 6 0 -0.064424 9.169050 4.193661 14 6 0 -1.365215 8.319590 4.372332 15 6 0 -1.373912 7.104408 3.433679 16 6 0 -1.499466 7.859425 5.800519 17 6 0 -2.209280 7.235710 8.040680 18 6 0 -0.890994 7.007048 7.765405 19 6 0 2.997830 4.743904 11.268239 20 6 0 0.109622 6.428800 8.681405 21 6 0 -0.108402 6.398274 10.064248 22 6 0 0.832826 5.843359 10.916334 23 6 0 2.017458 5.315863 10.389504 24 6 0 2.251175 5.348582 9.010398 25 6 0 1.300477 5.902324 8.167271 26 6 0 0.062711 9.652298 2.751564 27 6 0 1.188256 9.325195 1.997443 28 6 0 1.313661 9.799298 0.701849 29 6 0 0.353472 10.599912 0.105925 30 6 0 -0.775089 10.932386 0.846875 31 6 0 -0.898893 10.457692 2.141349 32 1 0 4.042811 11.817569 5.972660 33 1 0 0.793123 12.525566 3.469301 34 1 0 0.904151 7.946038 5.320587 35 1 0 -2.219744 8.957262 4.136009 36 1 0 -2.757806 7.022128 8.945903 37 1 0 -1.011537 6.825416 10.485921 38 1 0 0.658257 5.825204 11.985889 39 1 0 3.169825 4.940010 8.605222 40 1 0 1.475238 5.923948 7.098107 41 1 0 1.961453 8.705072 2.430511 42 1 0 0.486043 10.953346 -0.909333 43 1 0 -1.558320 11.555693 0.432435 44 1 0 -0.946323 11.045116 4.900997 45 1 0 -0.210023 10.061577 6.177807 46 1 0 -0.494861 6.482314 3.614822 47 1 0 -2.270626 6.503212 3.600061 48 1 0 -1.365135 7.426828 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649050 4.244136 4.790033 0.000000 5 N 5.471983 3.865498 5.515287 2.843772 0.000000 6 N 5.994165 5.174984 6.091479 3.092328 1.352365 7 N 7.660701 5.273618 5.430589 4.465009 2.190564 8 N 2.553175 5.243591 7.421124 2.764205 4.375921 9 N 9.348823 12.642837 13.125504 8.979876 10.105636 10 C 7.269419 5.813386 5.996136 4.048518 2.083812 11 C 6.607060 3.969206 5.092693 3.780803 1.344150 12 C 4.096412 3.020838 5.802581 2.419222 1.447699 13 C 4.035566 2.883963 4.879498 1.404516 2.488620 14 C 2.848939 2.997881 5.891255 2.441350 3.846301 15 C 3.717712 3.808881 5.631693 2.954033 5.045706 16 C 1.733226 4.215246 7.178901 2.944225 4.280186 17 C 1.717993 6.318780 9.539180 4.985102 5.940101 18 C 2.539594 6.326823 8.790383 4.077715 5.343408 19 C 8.191562 11.531749 12.232525 7.950901 9.114529 20 C 3.986055 7.607123 9.481940 4.744408 6.036091 21 C 4.704284 8.679951 10.819747 6.054163 7.005182 22 C 6.078599 9.902152 11.610334 6.934968 7.903679 23 C 6.760584 10.171882 11.195509 6.736744 7.951622 24 C 6.292506 9.279593 9.908832 5.590962 7.112705 25 C 4.975485 7.966993 8.980899 4.462565 6.106382 26 C 5.265275 2.373851 3.622808 2.358887 2.976022 27 C 6.429402 3.622389 2.346930 2.646402 3.596777 28 C 7.599785 4.074761 1.344933 4.030657 4.595957 29 C 7.843671 3.614743 2.351606 4.944325 5.068697 30 C 6.923987 2.342242 3.608237 4.795955 4.646729 31 C 5.600109 1.354588 4.065380 3.685127 3.637626 32 H 8.070175 6.888190 6.621431 4.774691 3.125410 33 H 6.764991 3.342900 4.898955 4.261215 2.133152 34 H 4.126556 4.781641 5.735833 0.974299 3.239688 35 H 2.848934 2.275564 6.230872 3.357493 4.114649 36 H 2.453863 7.229564 10.618044 6.047643 6.865355 37 H 4.432328 8.684126 11.342861 6.555515 7.251589 38 H 6.777279 10.756487 12.649443 7.951778 8.741345 39 H 7.114966 9.724697 9.753412 5.780020 7.444768 40 H 4.914968 7.361370 7.988996 3.627399 5.630782 41 H 6.571628 4.511185 2.587052 2.247869 3.719038 42 H 8.877842 4.500864 2.596602 5.987761 6.030583 43 H 7.363391 2.555110 4.506558 5.765374 5.380136 44 H 4.130562 2.333294 6.146807 3.360591 2.075337 45 H 3.542142 3.868070 6.737262 2.709206 2.045974 46 H 4.208282 4.652168 5.517001 2.616224 5.170364 47 H 3.467242 4.384471 6.609493 3.938570 5.954758 48 H 4.613252 3.474532 4.914458 3.348389 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473989 6.432667 0.000000 9 N 9.129936 11.228888 7.624244 0.000000 10 C 1.320060 1.359438 5.760498 9.919023 0.000000 11 C 2.203382 1.321551 5.650347 11.284665 2.088278 12 C 2.438352 3.602058 3.345589 9.962233 3.475131 13 C 3.300423 4.376162 2.955561 9.967153 4.273117 14 C 4.630651 5.868260 2.474293 10.036515 5.726944 15 C 5.748397 6.878867 3.182255 10.375159 6.761323 16 C 4.757613 6.437148 1.302971 8.885008 6.016484 17 C 6.084721 8.072156 2.305148 7.760264 7.402788 18 C 5.281898 7.385523 1.379652 6.862023 6.589050 19 C 8.207777 10.362541 6.482000 1.159868 9.081923 20 C 5.646701 7.874102 2.463316 5.387436 6.877771 21 C 6.531782 8.782671 3.726329 4.831212 7.724926 22 C 7.239159 9.494622 4.871025 3.508716 8.326693 23 C 7.163086 9.378832 5.079504 2.595292 8.156369 24 C 6.363474 8.531008 4.247539 3.509226 7.354525 25 C 5.554239 7.739690 2.868485 4.831980 6.674841 26 C 3.992521 4.275655 4.420518 11.307948 4.589223 27 C 4.332374 4.331971 5.187299 11.481495 4.664534 28 C 5.393989 4.861283 6.538354 12.795939 5.475123 29 C 6.087841 5.318257 7.208761 13.881079 6.152410 30 C 5.851837 5.268578 6.681894 13.747057 6.095260 31 C 4.872661 4.765840 5.351243 12.525783 5.362343 32 H 2.099311 2.151382 6.394638 9.639698 1.080842 33 H 3.231543 2.148777 6.124234 12.220796 3.147860 34 H 3.267506 5.017183 1.925725 8.129038 4.390615 35 H 5.106456 6.100774 3.316512 10.930667 6.141601 36 H 6.956525 8.969973 3.347935 7.718690 8.263724 37 H 6.897235 9.102182 4.065815 5.634881 8.115483 38 H 8.057637 10.296832 5.827833 3.491394 9.115191 39 H 6.624453 8.679332 4.887646 3.492251 7.493536 40 H 5.166335 7.237192 2.525513 5.645479 6.257493 41 H 4.125334 4.412195 4.937495 10.680421 4.472137 42 H 7.023831 6.024949 8.283462 14.883542 6.959999 43 H 6.650926 5.945651 7.440731 14.656867 6.868636 44 H 3.262790 3.968654 4.036819 10.875011 4.124962 45 H 2.522776 4.196158 2.737601 9.113387 3.756322 46 H 5.645344 6.910596 3.002132 9.651439 6.643478 47 H 6.656421 7.875534 3.486551 10.576409 7.732458 48 H 6.074512 6.861002 4.184769 11.331395 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553552 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839258 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968060 2.521201 1.506484 2.487518 17 C 7.220856 4.774905 4.810173 3.917145 4.683966 18 C 6.668595 4.355297 4.256151 3.668869 4.359649 19 C 10.330680 8.891780 8.888699 8.909278 9.277092 20 C 7.372842 5.318772 5.261093 4.931363 5.495083 21 C 8.341321 6.338616 6.491758 6.137503 6.787089 22 C 9.212246 7.410179 7.553780 7.333966 7.902534 23 C 9.215881 7.603568 7.587473 7.528029 7.942530 24 C 8.348974 6.779918 6.569546 6.589145 6.879242 25 C 7.384756 5.594767 5.322032 5.229785 5.568146 26 C 3.218335 2.512423 1.526216 2.538104 3.003483 27 C 3.606213 3.567813 2.533172 3.629263 3.682305 28 C 4.237679 4.702578 3.806453 4.778950 4.684910 29 C 4.539505 5.064437 4.351045 5.133808 5.126047 30 C 4.231966 4.383441 3.849075 4.427618 4.658709 31 C 3.575019 3.107891 2.562991 3.125095 3.624952 32 H 3.131939 4.461796 5.200852 6.636539 7.615851 33 H 1.080476 2.854819 3.539250 4.812912 5.838345 34 H 4.375853 2.655594 1.924540 2.487720 3.075440 35 H 4.872424 2.749975 2.166467 1.092105 2.154476 36 H 8.144760 5.732887 5.869189 4.953814 5.683885 37 H 8.579312 6.487927 6.781015 6.303460 7.067055 38 H 10.039815 8.262443 8.510134 8.263332 8.882925 39 H 8.602713 7.243186 6.914261 7.064383 7.216302 40 H 6.852499 5.129402 4.619204 4.608375 4.789485 41 H 3.913677 3.807967 2.725463 3.871173 3.833162 42 H 5.362981 6.109020 5.433900 6.185451 6.093891 43 H 4.886544 5.066514 4.698362 5.102199 5.371723 44 H 2.733431 1.090361 2.190364 2.807748 4.226705 45 H 3.308982 1.090311 2.180513 2.762015 4.198777 46 H 6.023860 4.220624 2.781885 2.169544 1.092036 47 H 6.795308 4.715334 3.510894 2.171498 1.092344 48 H 5.800464 4.242358 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613639 5.702159 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716927 3.034767 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939359 3.764804 2.453767 2.421024 25 C 4.155891 3.756638 2.486856 3.720074 1.399873 26 C 3.866641 6.243123 5.748521 10.258704 6.749530 27 C 4.882183 7.240850 6.554881 10.498116 7.363959 28 C 6.137852 8.534726 7.908919 11.833936 8.745472 29 C 6.585746 8.991435 8.551316 12.879546 9.539208 30 C 5.874215 8.214205 7.955361 12.693977 9.079915 31 C 4.527825 6.848386 6.598258 11.451286 7.747348 32 H 6.812735 8.022392 7.120215 8.897858 7.200423 33 H 5.697668 7.608845 7.193525 11.235588 8.050079 34 H 2.452592 4.194869 3.175119 7.071897 3.772053 35 H 2.120057 4.267354 4.329137 9.790003 5.699095 36 H 3.489689 1.079781 2.208798 6.611422 2.940092 37 H 4.822886 2.753567 2.729235 4.584729 2.161153 38 H 6.859491 5.077102 4.648593 2.675413 3.403666 39 H 6.179936 5.875688 4.633378 2.675762 3.403989 40 H 3.778712 4.023038 2.686530 4.593560 2.150956 41 H 4.904083 7.143391 6.283377 9.740142 6.905386 42 H 7.650928 10.059240 9.629152 13.898183 10.611100 43 H 6.517836 8.773334 8.654937 13.585787 9.854570 44 H 3.356149 5.095512 4.951150 9.787920 6.059445 45 H 2.579628 3.931012 3.509178 8.029973 4.423488 46 H 2.771811 4.805732 4.202334 8.590445 5.102795 47 H 2.697410 4.501047 4.416711 9.468514 5.611700 48 H 3.440360 5.716472 5.412469 10.249620 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005829 9.042375 8.997990 7.904704 6.702555 27 C 8.678798 9.581029 9.337505 8.131715 7.056586 28 C 10.061995 10.964322 10.698000 9.472054 8.421348 29 C 10.818285 11.820301 11.680840 10.510347 9.378137 30 C 10.293814 11.396385 11.419519 10.343126 9.121277 31 C 8.937342 10.064356 10.147688 9.121939 7.867677 32 H 7.958795 8.392562 8.116819 7.367876 6.879450 33 H 9.047087 10.005587 10.068169 9.183615 8.136072 34 H 5.091479 5.978188 5.818178 4.709136 3.526677 35 H 6.793394 8.061474 8.385694 7.534677 6.162440 36 H 2.942657 4.262010 5.272425 5.281554 4.281342 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238905 9.026205 8.650748 7.392217 6.418933 42 H 11.896281 12.887149 12.719676 11.529533 10.419254 43 H 11.021481 12.176225 12.282706 11.252640 9.998048 44 H 6.996743 8.149105 8.469477 7.717621 6.493455 45 H 5.341773 6.429193 6.724720 6.024399 4.851696 46 H 6.461540 7.448697 7.319062 6.159407 4.927922 47 H 6.817033 7.974626 8.117512 7.145041 5.828657 48 H 7.844086 8.946222 8.938032 7.824642 6.542567 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559231 5.492063 6.269221 7.036511 7.090090 33 H 3.050299 3.544696 3.919475 3.900479 3.445959 34 H 3.196751 3.609165 4.993497 5.876988 5.634910 35 H 2.758507 4.040210 4.998743 5.055820 4.099579 36 H 7.296776 8.316046 9.604892 10.031242 9.209536 37 H 8.304549 9.118236 10.487067 11.128988 10.480187 38 H 10.013694 10.597164 11.981342 12.807196 12.337561 39 H 8.131736 8.174301 9.461572 10.592657 10.567065 40 H 5.898157 6.137394 7.480412 8.486083 8.320235 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752845 3.993141 4.928736 4.988025 4.059303 45 H 3.461363 4.469103 5.690037 6.121690 5.431063 46 H 3.332402 3.678420 4.770593 5.476006 5.248162 47 H 4.010131 4.742977 5.666651 5.989810 5.425334 48 H 2.668728 3.205899 3.956613 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399113 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434740 5.026444 4.940816 0.000000 35 H 2.823934 7.125604 4.717485 3.490632 0.000000 36 H 7.846057 8.836561 8.537570 5.235118 5.212422 37 H 9.101538 8.416504 9.218539 5.621951 6.806314 38 H 10.990888 9.139068 10.837219 6.998904 8.928230 39 H 9.422363 7.415747 9.463988 4.995830 8.072151 40 H 7.124659 6.526394 7.564051 2.752193 5.623869 41 H 3.367027 5.154270 4.127984 3.169630 4.522690 42 H 3.386795 7.794825 4.662468 6.930412 6.063094 43 H 2.135611 7.882597 3.961375 6.556477 4.572284 44 H 2.821874 5.161065 2.695767 3.633812 2.562410 45 H 4.113933 4.605668 3.796518 2.540022 3.070412 46 H 4.258873 7.390183 6.180694 2.647519 3.061409 47 H 4.432539 8.586681 6.758137 3.888594 2.512407 48 H 3.076589 7.833208 5.640910 3.742583 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747527 4.298136 4.956574 2.472075 0.000000 41 H 8.219126 8.789846 10.064651 7.332319 5.455044 42 H 11.095166 12.212057 13.878553 11.571069 9.507493 43 H 9.719625 11.124165 13.085641 11.528965 9.238516 44 H 5.985580 7.000106 8.945269 8.242346 6.075986 45 H 4.836508 5.447477 7.241172 6.598951 4.561472 46 H 5.816592 6.899034 8.475626 6.380651 4.040585 47 H 5.393019 7.007438 8.908432 7.556040 5.157845 48 H 6.714294 8.125815 9.936714 8.085650 5.700140 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984984 4.539083 0.000000 45 H 4.538462 7.176859 6.087658 1.771928 0.000000 46 H 3.518057 6.435859 6.082574 4.762062 4.411479 47 H 4.911876 6.909236 6.005730 4.906639 4.853125 48 H 3.563948 5.171993 4.573547 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724549959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299985605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000035 0.000013 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2708 2643. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000350 0.000002019 0.000001407 2 9 0.000000443 0.000001811 0.000001179 3 9 -0.000001447 -0.000000657 -0.000000849 4 8 -0.000000262 -0.000000654 -0.000000087 5 7 0.000001232 -0.000000301 -0.000000202 6 7 0.000001924 -0.000001196 -0.000000712 7 7 0.000002446 -0.000001486 -0.000000655 8 7 -0.000000532 0.000000401 0.000000297 9 7 -0.000000033 -0.000002964 -0.000002014 10 6 0.000002117 -0.000001613 -0.000000111 11 6 0.000001484 -0.000000833 0.000000367 12 6 0.000001165 0.000000106 0.000000308 13 6 -0.000000362 0.000000824 0.000000250 14 6 -0.000000735 0.000001133 0.000000519 15 6 -0.000001783 0.000001401 0.000000604 16 6 0.000000343 0.000000929 0.000001019 17 6 -0.000000003 0.000001360 0.000000537 18 6 0.000000241 0.000000500 -0.000000172 19 6 0.000000007 -0.000002850 -0.000001347 20 6 -0.000000133 -0.000000156 -0.000000168 21 6 0.000000396 -0.000000514 -0.000000259 22 6 0.000000420 -0.000000888 -0.000000477 23 6 -0.000000106 -0.000001598 -0.000001165 24 6 -0.000000660 -0.000001684 -0.000001450 25 6 -0.000000314 -0.000000875 -0.000000788 26 6 -0.000000458 0.000000633 0.000000236 27 6 -0.000000741 -0.000000088 -0.000000408 28 6 -0.000001261 0.000000082 0.000000143 29 6 -0.000000947 0.000000832 0.000000241 30 6 -0.000000192 0.000001313 0.000000624 31 6 -0.000000122 0.000001419 0.000000860 32 1 0.000002402 -0.000002406 -0.000001023 33 1 0.000001750 0.000000027 0.000000352 34 1 -0.000000275 -0.000000290 -0.000000163 35 1 -0.000000233 0.000001748 0.000001155 36 1 0.000000466 0.000001456 0.000001053 37 1 0.000000974 0.000000074 0.000000364 38 1 0.000000896 -0.000001139 -0.000000486 39 1 -0.000000990 -0.000002271 -0.000001606 40 1 -0.000001046 -0.000001028 -0.000000709 41 1 -0.000001126 -0.000000615 -0.000000644 42 1 -0.000001001 0.000000789 0.000000293 43 1 -0.000000115 0.000001878 0.000001225 44 1 0.000001222 0.000000885 0.000000886 45 1 0.000001320 0.000000342 0.000000321 46 1 -0.000002056 0.000000771 0.000000007 47 1 -0.000002048 0.000001887 0.000000742 48 1 -0.000001919 0.000001488 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002964 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000518 RMS 0.000000107 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -5.07D-10 DEPred=-4.24D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00169 0.00198 0.00377 0.00432 Eigenvalues --- 0.00564 0.00810 0.00998 0.01296 0.01386 Eigenvalues --- 0.01607 0.01743 0.01856 0.01933 0.02000 Eigenvalues --- 0.02053 0.02108 0.02116 0.02151 0.02179 Eigenvalues --- 0.02183 0.02212 0.02235 0.02239 0.02294 Eigenvalues --- 0.02302 0.02457 0.02506 0.02587 0.02628 Eigenvalues --- 0.02860 0.03328 0.03610 0.03747 0.04374 Eigenvalues --- 0.04546 0.04869 0.05044 0.05195 0.05519 Eigenvalues --- 0.05627 0.05807 0.05957 0.06618 0.07044 Eigenvalues --- 0.08080 0.08678 0.09012 0.09852 0.11501 Eigenvalues --- 0.12739 0.13266 0.13526 0.13844 0.14355 Eigenvalues --- 0.14838 0.15330 0.15543 0.15691 0.15902 Eigenvalues --- 0.15942 0.15995 0.16032 0.16162 0.16736 Eigenvalues --- 0.16953 0.19537 0.19842 0.20024 0.20945 Eigenvalues --- 0.21597 0.22015 0.22282 0.22594 0.22622 Eigenvalues --- 0.23452 0.23509 0.23854 0.24052 0.24600 Eigenvalues --- 0.24917 0.24966 0.25951 0.26260 0.26922 Eigenvalues --- 0.27429 0.29306 0.30289 0.30435 0.30748 Eigenvalues --- 0.31760 0.32016 0.33413 0.33933 0.34313 Eigenvalues --- 0.34551 0.34637 0.35016 0.35233 0.35336 Eigenvalues --- 0.35437 0.35513 0.35558 0.35576 0.35615 Eigenvalues --- 0.35661 0.35854 0.36114 0.36486 0.36679 Eigenvalues --- 0.38040 0.38268 0.39163 0.40138 0.41073 Eigenvalues --- 0.41742 0.42815 0.43510 0.44021 0.45087 Eigenvalues --- 0.45742 0.46033 0.46845 0.47661 0.47840 Eigenvalues --- 0.48281 0.48598 0.48735 0.49769 0.50638 Eigenvalues --- 0.51810 0.52317 0.52666 0.54970 0.59054 Eigenvalues --- 0.62144 0.63109 1.26188 Eigenvalue 1 is 2.64D-10 Eigenvector: D5 A84 D7 D59 D6 1 -0.20602 -0.20366 -0.20051 0.19382 -0.18811 D91 D58 D26 D31 D34 1 -0.18539 0.17621 -0.16939 -0.16685 -0.16327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-6.36612631D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.19817 -0.01098 0.04105 0.02813 1.13997 Iteration 1 RMS(Cart)= 0.00004502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00001 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 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0.00002 0.00002 -0.00872 D124 -3.13978 0.00000 0.00000 0.00002 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.123859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927828 6.677452 2 9 0 -2.006641 10.812456 2.835580 3 9 0 2.412510 9.468861 0.000297 4 8 0 1.072954 8.393388 4.471688 5 7 0 1.117115 11.170027 5.084236 6 7 0 2.152161 10.906872 5.913885 7 7 0 2.698840 12.551800 4.461787 8 7 0 -0.511463 7.358146 6.486273 9 7 0 3.789875 4.281653 11.978376 10 6 0 3.071479 11.760020 5.502123 11 6 0 1.463181 12.146028 4.227264 12 6 0 -0.104891 10.396216 5.145465 13 6 0 -0.064460 9.169051 4.193655 14 6 0 -1.365246 8.319585 4.372317 15 6 0 -1.373929 7.104412 3.433656 16 6 0 -1.499478 7.859412 5.800501 17 6 0 -2.209276 7.235680 8.040667 18 6 0 -0.890987 7.007033 7.765384 19 6 0 2.997865 4.743973 11.268249 20 6 0 0.109643 6.428809 8.681387 21 6 0 -0.108377 6.398308 10.064231 22 6 0 0.832855 5.843410 10.916326 23 6 0 2.017484 5.315896 10.389502 24 6 0 2.251196 5.348592 9.010392 25 6 0 1.300499 5.902330 8.167259 26 6 0 0.062691 9.652303 2.751562 27 6 0 1.188232 9.325185 1.997443 28 6 0 1.313658 9.799299 0.701856 29 6 0 0.353493 10.599948 0.105936 30 6 0 -0.775069 10.932429 0.846880 31 6 0 -0.898893 10.457713 2.141346 32 1 0 4.042802 11.817426 5.972712 33 1 0 0.793170 12.525568 3.469332 34 1 0 0.904112 7.946061 5.320601 35 1 0 -2.219774 8.957255 4.136006 36 1 0 -2.757789 7.022093 8.945897 37 1 0 -1.011513 6.825453 10.485897 38 1 0 0.658282 5.825271 11.985880 39 1 0 3.169844 4.940016 8.605216 40 1 0 1.475254 5.923934 7.098094 41 1 0 1.961412 8.705037 2.430506 42 1 0 0.486083 10.953398 -0.909314 43 1 0 -1.558285 11.555759 0.432448 44 1 0 -0.946339 11.045129 4.900997 45 1 0 -0.210076 10.061568 6.177801 46 1 0 -0.494881 6.482316 3.614808 47 1 0 -2.270647 6.503219 3.600014 48 1 0 -1.365129 7.426845 2.390092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904466 0.000000 3 F 8.727987 5.419683 0.000000 4 O 4.649021 4.244131 4.790030 0.000000 5 N 5.471974 3.865509 5.515292 2.843746 0.000000 6 N 5.994122 5.174989 6.091484 3.092284 1.352364 7 N 7.660700 5.273653 5.430598 4.464975 2.190570 8 N 2.553169 5.243603 7.421092 2.764173 4.375889 9 N 9.348827 12.642851 13.125495 8.979887 10.105568 10 C 7.269383 5.813402 5.996144 4.048471 2.083810 11 C 6.607071 3.969240 5.092710 3.780784 1.344150 12 C 4.096411 3.020840 5.802589 2.419218 1.447698 13 C 4.035555 2.883958 4.879499 1.404517 2.488606 14 C 2.848933 2.997891 5.891250 2.441340 3.846292 15 C 3.717705 3.808885 5.631668 2.954015 5.045685 16 C 1.733225 4.215263 7.178881 2.944194 4.280159 17 C 1.717995 6.318806 9.539158 4.985070 5.940071 18 C 2.539596 6.326840 8.790350 4.077680 5.343365 19 C 8.191566 11.531760 12.232496 7.950896 9.114462 20 C 3.986058 7.607133 9.481900 4.744376 6.036029 21 C 4.704279 8.679949 10.819701 6.054125 7.005105 22 C 6.078597 9.902151 11.610292 6.934939 7.903602 23 C 6.760590 10.171898 11.195479 6.736736 7.951564 24 C 6.292514 9.279617 9.908806 5.590963 7.112661 25 C 4.975494 7.967014 8.980867 4.462554 6.106332 26 C 5.265276 2.373847 3.622811 2.358884 2.976014 27 C 6.429389 3.622384 2.346932 2.646398 3.596774 28 C 7.599782 4.074758 1.344935 4.030653 4.595952 29 C 7.843690 3.614741 2.351609 4.944323 5.068686 30 C 6.924018 2.342240 3.608240 4.795952 4.646718 31 C 5.600133 1.354588 4.065379 3.685121 3.637620 32 H 8.070123 6.888201 6.621430 4.774631 3.125406 33 H 6.765032 3.342953 4.898971 4.261210 2.133154 34 H 4.126520 4.781634 5.735836 0.974300 3.239629 35 H 2.848931 2.275588 6.230881 3.357482 4.114647 36 H 2.453871 7.229596 10.618024 6.047610 6.865324 37 H 4.432316 8.684113 11.342810 6.555465 7.251504 38 H 6.777268 10.756478 12.649398 7.951745 8.741260 39 H 7.114974 9.724724 9.753390 5.780033 7.444732 40 H 4.914980 7.361403 7.988972 3.627403 5.630753 41 H 6.571600 4.511180 2.587050 2.247868 3.719045 42 H 8.877865 4.500863 2.596606 5.987759 6.030570 43 H 7.363431 2.555106 4.506563 5.765368 5.380119 44 H 4.130595 2.333308 6.146815 3.360592 2.075335 45 H 3.542127 3.868064 6.737270 2.709209 2.045972 46 H 4.208260 4.652174 5.516979 2.616208 5.170337 47 H 3.467247 4.384470 6.609459 3.938555 5.954741 48 H 4.613254 3.474529 4.914418 3.348357 5.237495 6 7 8 9 10 6 N 0.000000 7 N 2.261247 0.000000 8 N 4.473921 6.432622 0.000000 9 N 9.129823 11.228749 7.624271 0.000000 10 C 1.320059 1.359439 5.760427 9.918867 0.000000 11 C 2.203382 1.321554 5.650323 11.284575 2.088275 12 C 2.438344 3.602064 3.345585 9.962217 3.475125 13 C 3.300397 4.376153 2.955552 9.967168 4.273094 14 C 4.630619 5.868258 2.474292 10.036548 5.726918 15 C 5.748352 6.878847 3.182248 10.375215 6.761279 16 C 4.757555 6.437122 1.302968 8.885029 6.016430 17 C 6.084651 8.072119 2.305148 7.760260 7.402718 18 C 5.281812 7.385463 1.379654 6.862030 6.588959 19 C 8.207664 10.362409 6.482020 1.159870 9.081770 20 C 5.646591 7.874007 2.463324 5.387441 6.877645 21 C 6.531658 8.782558 3.726333 4.831205 7.724784 22 C 7.239034 9.494496 4.871035 3.508703 8.326542 23 C 7.162981 9.378719 5.079524 2.595293 8.156232 24 C 6.363383 8.530909 4.247561 3.509247 7.354402 25 C 5.554139 7.739596 2.868505 4.831997 6.674718 26 C 3.992507 4.275656 4.420506 11.307956 4.589211 27 C 4.332367 4.331971 5.187272 11.481497 4.664528 28 C 5.393983 4.861283 6.538331 12.795936 5.475119 29 C 6.087830 5.318253 7.208754 13.881081 6.152402 30 C 5.851826 5.268582 6.681896 13.747062 6.095254 31 C 4.872651 4.765851 5.351243 12.525790 5.362340 32 H 2.099308 2.151379 6.394548 9.639494 1.080840 33 H 3.231543 2.148775 6.124234 12.220728 3.147856 34 H 3.267417 5.017115 1.925691 8.129052 4.390526 35 H 5.106434 6.100791 3.316509 10.930686 6.141590 36 H 6.956452 8.969934 3.347935 7.718668 8.263650 37 H 6.897108 9.102069 4.065809 5.634867 8.115342 38 H 8.057510 10.296701 5.827837 3.491373 9.115035 39 H 6.624373 8.679235 4.887668 3.492289 7.493419 40 H 5.166258 7.237119 2.525536 5.645503 6.257393 41 H 4.125335 4.412198 4.937456 10.680422 4.472137 42 H 7.023819 6.024941 8.283456 14.883540 6.959989 43 H 6.650911 5.945653 7.440738 14.656871 6.868628 44 H 3.262784 3.968664 4.036838 10.874999 4.124959 45 H 2.522767 4.196160 2.737604 9.113380 3.756313 46 H 5.645288 6.910562 3.002110 9.651493 6.643421 47 H 6.656379 7.875518 3.486563 10.576494 7.732418 48 H 6.074457 6.860971 4.184754 11.331438 6.938634 11 12 13 14 15 11 C 0.000000 12 C 2.522654 0.000000 13 C 3.346223 1.553548 0.000000 14 C 4.760536 2.549245 1.563827 0.000000 15 C 5.839255 3.921316 2.560281 1.535514 0.000000 16 C 5.443115 2.968050 2.521187 1.506482 2.487517 17 C 7.220837 4.774895 4.810162 3.917145 4.683971 18 C 6.668558 4.355283 4.256139 3.668872 4.359654 19 C 10.330592 8.891763 8.888703 8.909300 9.277129 20 C 7.372779 5.318749 5.261082 4.931371 5.495099 21 C 8.341239 6.338577 6.491735 6.137501 6.787101 22 C 9.212157 7.410145 7.553765 7.333972 7.902555 23 C 9.215809 7.603556 7.587478 7.528050 7.942561 24 C 8.348917 6.779921 6.569561 6.589173 6.879275 25 C 7.384700 5.594764 5.322040 5.229809 5.568174 26 C 3.218342 2.512421 1.526215 2.538107 3.003478 27 C 3.606224 3.567817 2.533172 3.629257 3.682283 28 C 4.237688 4.702579 3.806453 4.778950 4.684898 29 C 4.539506 5.064432 4.351046 5.133822 5.126059 30 C 4.231971 4.383433 3.849073 4.427637 4.658729 31 C 3.575032 3.107885 2.562986 3.125109 3.624962 32 H 3.131934 4.461786 5.200821 6.636500 7.615791 33 H 1.080475 2.854833 3.539262 4.812944 5.838366 34 H 4.375805 2.655564 1.924537 2.487719 3.075452 35 H 4.872448 2.749972 2.166462 1.092101 2.154478 36 H 8.144741 5.732876 5.869179 4.953817 5.683894 37 H 8.579225 6.487876 6.780979 6.303445 7.067055 38 H 10.039718 8.262400 8.510111 8.263330 8.882940 39 H 8.602661 7.243197 6.914285 7.064416 7.216338 40 H 6.852464 5.129418 4.619228 4.608410 4.789517 41 H 3.913693 3.807978 2.725466 3.871157 3.833120 42 H 5.362977 6.109014 5.433901 6.185468 6.093909 43 H 4.886543 5.066500 4.698358 5.102220 5.371752 44 H 2.733437 1.090360 2.190367 2.807771 4.226721 45 H 3.308981 1.090308 2.180511 2.762009 4.198768 46 H 6.023848 4.220618 2.781883 2.169542 1.092037 47 H 6.795307 4.715331 3.510887 2.171494 1.092342 48 H 5.800450 4.242339 2.824864 2.173982 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.226562 1.365996 0.000000 19 C 7.734877 6.613638 5.702164 0.000000 20 C 3.596582 2.537508 1.474674 4.227571 0.000000 21 C 4.716925 3.034762 2.503542 3.719573 1.400258 22 C 5.972914 4.411620 3.775458 2.453545 2.420884 23 C 6.316441 5.202701 4.266749 1.435423 2.792149 24 C 5.538517 4.939360 3.764809 2.453772 2.421026 25 C 4.155909 3.756643 2.486862 3.720079 1.399874 26 C 3.866634 6.243118 5.748510 10.258699 6.749514 27 C 4.882163 7.240831 6.554855 10.498101 7.363929 28 C 6.137840 8.534714 7.908897 11.833915 8.745443 29 C 6.585751 8.991443 8.551311 12.879534 9.539194 30 C 5.874229 8.214223 7.955367 12.693973 9.079912 31 C 4.527834 6.848400 6.598262 11.451284 7.747345 32 H 6.812664 8.022300 7.120100 8.897659 7.200267 33 H 5.697683 7.608856 7.193517 11.235524 8.050043 34 H 2.452561 4.194828 3.175077 7.071895 3.772018 35 H 2.120054 4.267353 4.329137 9.790015 5.699097 36 H 3.489695 1.079782 2.208799 6.611407 2.940088 37 H 4.822875 2.753557 2.729228 4.584729 2.161151 38 H 6.859488 5.077091 4.648589 2.675416 3.403665 39 H 6.179957 5.875689 4.633381 2.675772 3.403989 40 H 3.778736 4.023043 2.686535 4.593566 2.150956 41 H 4.904050 7.143357 6.283337 9.740122 6.905344 42 H 7.650936 10.059251 9.629149 13.898167 10.611087 43 H 6.517855 8.773361 8.654950 13.585784 9.854572 44 H 3.356168 5.095531 4.951161 9.787911 6.059443 45 H 2.579613 3.930993 3.509166 8.029967 4.423471 46 H 2.771797 4.805719 4.202322 8.590476 5.102797 47 H 2.697425 4.501074 4.416741 9.468580 5.611744 48 H 3.440356 5.716478 5.412469 10.249644 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399700 0.000000 24 C 2.789277 2.426751 1.399155 0.000000 25 C 2.414422 2.789181 2.407559 1.386119 0.000000 26 C 8.005803 9.042355 8.997987 7.904710 6.702555 27 C 8.678760 9.580997 9.337489 8.131705 7.056569 28 C 10.061958 10.964289 10.697980 9.472040 8.421329 29 C 10.818260 11.820278 11.680831 10.510345 9.378132 30 C 10.293799 11.396371 11.419520 10.343135 9.121284 31 C 8.937326 10.064343 10.147691 9.121950 7.867685 32 H 7.958622 8.392374 8.116640 7.367711 6.879290 33 H 9.047033 10.005524 10.068122 9.183582 8.136042 34 H 5.091434 5.978156 5.818172 4.709145 3.526673 35 H 6.793384 8.061470 8.385706 7.534697 6.162458 36 H 2.942646 4.261996 5.272413 5.281544 4.281338 37 H 1.084393 2.133394 3.385687 3.873436 3.402005 38 H 2.146828 1.083860 2.157618 3.408538 3.873016 39 H 3.873251 3.408645 2.157057 1.083981 2.147628 40 H 3.395716 3.872732 3.390737 2.142426 1.083568 41 H 8.238859 9.026167 8.650725 7.392199 6.418902 42 H 11.896257 12.887125 12.719665 11.529529 10.419248 43 H 11.021470 12.176213 12.282709 11.252653 9.998060 44 H 6.996722 8.149085 8.469478 7.717635 6.493468 45 H 5.341737 6.429166 6.724720 6.024415 4.851705 46 H 6.461541 7.448708 7.319085 6.159432 4.927939 47 H 6.817076 7.974678 8.117571 7.145097 5.828711 48 H 7.844089 8.946231 8.938050 7.824661 6.542582 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825232 2.428912 1.384946 0.000000 30 C 2.443026 2.785962 2.380713 1.390394 0.000000 31 C 1.394881 2.378954 2.720482 2.394075 1.384316 32 H 5.559212 5.492048 6.269209 7.036498 7.090081 33 H 3.050318 3.544712 3.919486 3.900482 3.445971 34 H 3.196750 3.609166 4.993498 5.876991 5.634911 35 H 2.758519 4.040214 4.998757 5.055849 4.099614 36 H 7.296774 8.316029 9.604883 10.031254 9.209560 37 H 8.304513 9.118189 10.487023 11.128955 10.480162 38 H 10.013667 10.597127 11.981303 12.807166 12.337539 39 H 8.131748 8.174298 9.461563 10.592660 10.567078 40 H 5.898170 6.137387 7.480403 8.486090 8.320255 41 H 2.146050 1.081635 2.145979 3.402898 3.867490 42 H 3.908212 3.404898 2.147718 1.083162 2.162212 43 H 3.410132 3.868854 3.377245 2.162193 1.083384 44 H 2.752848 3.993147 4.928738 4.988021 4.059297 45 H 3.461360 4.469107 5.690038 6.121684 5.431053 46 H 3.332402 3.678402 4.770585 5.476022 5.248184 47 H 4.010121 4.742949 5.666631 5.989815 5.425348 48 H 2.668707 3.205857 3.956587 4.270786 3.875409 31 32 33 34 35 31 C 0.000000 32 H 6.399104 0.000000 33 H 2.983731 4.162749 0.000000 34 H 4.434736 5.026340 4.940788 0.000000 35 H 2.823963 7.125582 4.717536 3.490622 0.000000 36 H 7.846076 8.836464 8.537583 5.235075 5.212424 37 H 9.101512 8.416337 9.218480 5.621891 6.806290 38 H 10.990867 9.138878 10.837147 6.998866 8.928217 39 H 9.422379 7.415585 9.463957 4.995853 8.072177 40 H 7.124681 6.526258 7.564041 2.752214 5.623898 41 H 3.367021 5.154258 4.128003 3.169634 4.522683 42 H 3.386796 7.794811 4.662463 6.930416 6.063127 43 H 2.135611 7.882586 3.961380 6.556474 4.572323 44 H 2.821875 5.161060 2.695785 3.633793 2.562433 45 H 4.113924 4.605656 3.796525 2.539995 3.070394 46 H 4.258884 7.390106 6.180706 2.647538 3.061409 47 H 4.432544 8.586625 6.758161 3.888612 2.512403 48 H 3.076590 7.833140 5.640920 3.742582 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726883 2.457342 0.000000 39 H 6.291895 4.957376 4.303546 0.000000 40 H 4.747524 4.298134 4.956575 2.472074 0.000000 41 H 8.219093 8.789792 10.064610 7.332308 5.455022 42 H 11.095182 12.212025 13.878522 11.571069 9.507500 43 H 9.719659 11.124145 13.085620 11.528981 9.238541 44 H 5.985599 7.000073 8.945239 8.242367 6.076017 45 H 4.836487 5.447424 7.241135 6.598977 4.561501 46 H 5.816582 6.899023 8.475633 6.380680 4.040607 47 H 5.393052 7.007470 8.908479 7.556097 5.157897 48 H 6.714306 8.125809 9.936719 8.085671 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950467 2.518452 0.000000 44 H 4.475977 5.984978 4.539069 0.000000 45 H 4.538475 7.176852 6.087640 1.771921 0.000000 46 H 3.518016 6.435879 6.082603 4.762075 4.411473 47 H 4.911830 6.909247 6.005755 4.906658 4.853121 48 H 3.563886 5.172005 4.573577 4.424026 4.756327 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774654 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): 0.2319007 0.0729721 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760617280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336052358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000060 -0.000021 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3643 3431. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 3281 1983. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001247 0.000003041 0.000003576 2 9 0.000000708 0.000002368 0.000001950 3 9 -0.000002710 0.000000108 0.000000285 4 8 0.000000255 0.000000583 0.000000254 5 7 0.000001764 0.000002478 0.000001439 6 7 0.000002484 0.000000116 -0.000001413 7 7 -0.000002425 -0.000003612 0.000002278 8 7 0.000004535 0.000000788 0.000005244 9 7 -0.000002928 -0.000001777 -0.000006213 10 6 0.000004228 -0.000002095 -0.000001081 11 6 0.000004045 -0.000001600 -0.000001546 12 6 0.000001449 0.000002046 -0.000001718 13 6 0.000001074 -0.000001896 -0.000000553 14 6 0.000002284 0.000001716 0.000001289 15 6 -0.000000611 0.000000990 0.000000341 16 6 -0.000004794 -0.000001988 0.000000936 17 6 0.000001841 0.000000613 -0.000000060 18 6 -0.000002057 0.000001300 -0.000001846 19 6 0.000002412 -0.000004295 0.000003764 20 6 -0.000000030 -0.000000387 -0.000001156 21 6 0.000001749 -0.000001301 -0.000000153 22 6 0.000000214 -0.000002348 -0.000002196 23 6 -0.000001024 0.000000591 -0.000003840 24 6 -0.000001067 -0.000000250 -0.000000104 25 6 -0.000001871 -0.000002096 0.000000168 26 6 -0.000000120 -0.000000206 0.000000209 27 6 0.000001303 -0.000000719 -0.000000709 28 6 -0.000001696 0.000000711 -0.000001547 29 6 0.000000302 -0.000000216 0.000000355 30 6 0.000000190 0.000001131 0.000001654 31 6 -0.000003137 0.000003110 -0.000000719 32 1 0.000003675 -0.000002040 -0.000000102 33 1 0.000000834 -0.000000149 0.000000375 34 1 0.000000472 -0.000001312 -0.000001125 35 1 -0.000002654 0.000002753 0.000000238 36 1 0.000000358 0.000001973 -0.000000162 37 1 0.000000712 0.000000401 0.000000904 38 1 0.000001531 -0.000000904 0.000000003 39 1 -0.000000867 -0.000002629 -0.000001372 40 1 -0.000000623 -0.000000790 -0.000001191 41 1 -0.000001096 -0.000000343 -0.000000386 42 1 -0.000001110 0.000000536 0.000000570 43 1 -0.000000154 0.000001618 0.000000935 44 1 0.000000411 0.000000878 -0.000000161 45 1 0.000001614 -0.000000435 0.000002233 46 1 -0.000002718 0.000001121 0.000000080 47 1 -0.000003094 0.000001008 0.000000860 48 1 -0.000002410 0.000001410 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005065 RMS 0.000001021 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 7.24D-10 DEPred=-3.12D-11 R=-2.32D+01 Trust test=-2.32D+01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00154 0.00263 0.00331 0.00396 Eigenvalues --- 0.00519 0.00816 0.01041 0.01206 0.01315 Eigenvalues --- 0.01632 0.01780 0.01834 0.01929 0.02008 Eigenvalues --- 0.02040 0.02093 0.02150 0.02171 0.02186 Eigenvalues --- 0.02200 0.02210 0.02228 0.02239 0.02272 Eigenvalues --- 0.02323 0.02398 0.02451 0.02553 0.02625 Eigenvalues --- 0.02778 0.02995 0.03458 0.03975 0.04441 Eigenvalues --- 0.04620 0.04773 0.04874 0.05263 0.05483 Eigenvalues --- 0.05515 0.05818 0.05905 0.06333 0.06789 Eigenvalues --- 0.07721 0.08100 0.08833 0.09002 0.11457 Eigenvalues --- 0.11817 0.12897 0.13529 0.14201 0.14745 Eigenvalues --- 0.14944 0.15496 0.15652 0.15773 0.15888 Eigenvalues --- 0.15931 0.15955 0.15999 0.16065 0.16854 Eigenvalues --- 0.17396 0.18215 0.19464 0.20747 0.21069 Eigenvalues --- 0.21247 0.21587 0.22086 0.22252 0.22680 Eigenvalues --- 0.23121 0.23476 0.23804 0.24360 0.24599 Eigenvalues --- 0.24990 0.25675 0.26207 0.26725 0.26899 Eigenvalues --- 0.27949 0.28985 0.29858 0.30230 0.31383 Eigenvalues --- 0.31668 0.32585 0.33551 0.34147 0.34255 Eigenvalues --- 0.34560 0.34590 0.34829 0.35123 0.35297 Eigenvalues --- 0.35392 0.35506 0.35541 0.35559 0.35612 Eigenvalues --- 0.35660 0.36017 0.36319 0.36471 0.37501 Eigenvalues --- 0.38035 0.38237 0.39479 0.40444 0.41002 Eigenvalues --- 0.41755 0.43148 0.43306 0.43896 0.45113 Eigenvalues --- 0.45652 0.46170 0.46611 0.47475 0.47575 Eigenvalues --- 0.48239 0.48543 0.48841 0.49514 0.50402 Eigenvalues --- 0.51498 0.51748 0.52769 0.54465 0.58751 Eigenvalues --- 0.61782 0.62865 1.27126 Eigenvalue 1 is 8.08D-09 Eigenvector: D16 D13 D15 D14 D76 1 0.28518 0.27659 0.24635 0.24047 -0.21737 D5 D7 D81 D74 D25 1 -0.21194 -0.19269 0.18351 -0.14429 -0.14420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-4.84620518D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02128 0.76208 0.08797 0.02699 0.10168 Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49738 0.00000 -0.00001 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00001 0.00000 0.00001 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19184 -0.00001 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06038 0.00000 0.00001 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 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0.00000 1.91350 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91499 0.00000 -0.00001 -0.00001 -0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92756 0.00000 -0.00001 0.00001 0.00000 1.92756 A27 1.94415 0.00000 0.00000 0.00000 0.00001 1.94416 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 -0.00001 1.91482 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14645 0.00000 0.00000 -0.00001 0.00000 2.14645 A41 2.15186 0.00000 -0.00001 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10971 0.00000 -0.00001 0.00000 -0.00001 2.10970 A44 2.24731 0.00000 0.00001 0.00000 0.00000 2.24732 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00001 0.00000 0.00001 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09283 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00003 0.00000 0.00003 3.14152 A85 3.14185 0.00000 0.00001 0.00000 0.00001 3.14186 D1 0.00029 0.00000 -0.00003 0.00000 -0.00003 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00805 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11313 0.00000 0.00001 -0.00001 0.00001 -3.11313 D5 1.26507 0.00000 0.00004 -0.00002 0.00002 1.26509 D6 -0.84831 0.00000 0.00004 -0.00001 0.00003 -0.84828 D7 -2.94938 0.00000 0.00004 -0.00002 0.00002 -2.94936 D8 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D9 3.08671 0.00000 0.00000 -0.00001 -0.00001 3.08670 D10 -0.00604 0.00000 -0.00001 -0.00001 -0.00002 -0.00606 D11 -3.14007 0.00000 0.00001 0.00001 0.00001 -3.14005 D12 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D13 0.06780 0.00000 0.00002 0.00002 0.00004 0.06784 D14 -1.58218 0.00000 0.00000 0.00000 -0.00001 -1.58219 D15 2.55939 0.00000 0.00000 0.00000 0.00000 2.55939 D16 0.51572 0.00000 0.00000 0.00000 -0.00001 0.51572 D17 1.48650 0.00000 -0.00002 -0.00001 -0.00003 1.48647 D18 -0.65511 0.00000 -0.00001 -0.00001 -0.00003 -0.65514 D19 -2.69878 0.00000 -0.00002 -0.00001 -0.00003 -2.69881 D20 -0.00262 0.00000 0.00000 0.00000 0.00001 -0.00261 D21 3.13200 0.00000 -0.00001 -0.00001 -0.00002 3.13199 D22 -0.00083 0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D23 -3.13532 0.00000 0.00000 0.00000 0.00000 -3.13532 D24 0.00408 0.00000 0.00001 0.00001 0.00002 0.00410 D25 3.13776 0.00000 -0.00001 -0.00001 -0.00001 3.13774 D26 -0.00857 0.00000 0.00003 0.00000 0.00003 -0.00854 D27 -3.13583 0.00000 0.00001 0.00000 0.00001 -3.13582 D28 0.01518 0.00000 -0.00002 0.00000 -0.00002 0.01516 D29 -3.13625 0.00000 -0.00003 0.00000 -0.00003 -3.13628 D30 0.95313 0.00000 0.00002 0.00000 0.00001 0.95314 D31 3.07521 0.00000 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2.04352 0.00000 -0.00001 0.00001 0.00000 2.04351 D51 -1.06624 0.00000 -0.00001 0.00001 0.00000 -1.06623 D52 -2.13098 0.00000 -0.00002 0.00000 -0.00002 -2.13099 D53 1.04246 0.00000 -0.00002 0.00001 -0.00001 1.04245 D54 1.00714 0.00000 -0.00002 0.00001 -0.00001 1.00713 D55 3.10359 0.00000 -0.00002 0.00001 -0.00001 3.10357 D56 -1.08913 0.00000 -0.00002 0.00001 -0.00001 -1.08914 D57 -1.13144 0.00000 -0.00003 0.00001 -0.00002 -1.13146 D58 0.96501 0.00000 -0.00004 0.00001 -0.00003 0.96498 D59 3.05548 0.00000 -0.00004 0.00001 -0.00003 3.05545 D60 3.08511 0.00000 -0.00002 0.00001 -0.00001 3.08510 D61 -1.10163 0.00000 -0.00002 0.00001 -0.00001 -1.10164 D62 0.98884 0.00000 -0.00003 0.00001 -0.00001 0.98883 D63 2.36968 0.00000 -0.00001 0.00002 0.00001 2.36969 D64 -0.78755 0.00000 0.00001 0.00002 0.00003 -0.78751 D65 -1.76455 0.00000 0.00000 0.00002 0.00002 -1.76453 D66 1.36141 0.00000 0.00002 0.00002 0.00004 1.36145 D67 0.30966 0.00000 -0.00002 0.00002 0.00000 0.30966 D68 -2.84757 0.00000 0.00001 0.00002 0.00003 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13762 D71 3.10447 0.00000 0.00000 0.00000 0.00001 3.10448 D72 -0.02644 0.00000 0.00001 0.00001 0.00002 -0.02642 D73 2.83193 0.00000 0.00001 0.00002 0.00003 2.83195 D74 -0.30744 0.00000 0.00001 0.00001 0.00003 -0.30741 D75 -0.32084 0.00000 0.00001 0.00001 0.00002 -0.32082 D76 2.82298 0.00000 0.00001 0.00001 0.00002 2.82300 D77 3.13262 0.00000 0.00001 0.00000 0.00001 3.13263 D78 -0.02748 0.00000 0.00001 -0.00001 0.00000 -0.02748 D79 -0.01118 0.00000 0.00001 0.00000 0.00001 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13625 0.00000 -0.00002 0.00001 -0.00001 -3.13626 D82 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D83 0.00752 0.00000 -0.00002 0.00001 -0.00001 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14063 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00727 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11607 0.00000 0.00001 0.00000 0.00001 -3.11606 D88 0.01589 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13792 0.00000 0.00001 0.00001 0.00002 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00038 D91 0.00595 0.00000 0.00003 0.00000 0.00003 0.00599 D92 -3.13159 0.00000 0.00001 0.00000 0.00000 -3.13158 D93 -3.14153 0.00000 -0.00003 0.00000 -0.00003 -3.14155 D94 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00001 0.00000 0.00001 3.14079 D97 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10968 0.00000 -0.00001 0.00000 -0.00001 -3.10968 D102 0.02726 0.00000 -0.00001 0.00000 -0.00001 0.02725 D103 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 D104 3.13872 0.00000 -0.00001 0.00000 -0.00002 3.13870 D105 -0.02212 0.00000 0.00003 0.00000 0.00002 -0.02210 D106 3.10875 0.00000 0.00002 0.00000 0.00002 3.10877 D107 -3.13282 0.00000 0.00003 0.00000 0.00003 -3.13279 D108 -0.00196 0.00000 0.00002 0.00000 0.00003 -0.00193 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00045 0.00000 -0.00001 0.00000 -0.00001 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00084 0.00000 0.00002 0.00000 0.00002 -0.00082 D116 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13177 0.00000 -0.00002 0.00000 -0.00002 3.13175 D122 0.00072 0.00000 -0.00001 0.00000 -0.00002 0.00070 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.023862D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927844 6.677453 2 9 0 -2.006616 10.812474 2.835607 3 9 0 2.412504 9.468878 0.000275 4 8 0 1.072990 8.393377 4.471672 5 7 0 1.117134 11.170044 5.084229 6 7 0 2.152199 10.906917 5.913870 7 7 0 2.698822 12.551843 4.461760 8 7 0 -0.511450 7.358168 6.486301 9 7 0 3.789855 4.281578 11.978342 10 6 0 3.071499 11.760079 5.502093 11 6 0 1.463176 12.146036 4.227240 12 6 0 -0.104857 10.396206 5.145464 13 6 0 -0.064429 9.169039 4.193650 14 6 0 -1.365222 8.319587 4.372326 15 6 0 -1.373937 7.104404 3.433672 16 6 0 -1.499467 7.859415 5.800513 17 6 0 -2.209285 7.235688 8.040668 18 6 0 -0.890993 7.007046 7.765401 19 6 0 2.997841 4.743939 11.268250 20 6 0 0.109627 6.428811 8.681404 21 6 0 -0.108412 6.398265 10.064245 22 6 0 0.832820 5.843363 10.916335 23 6 0 2.017467 5.315891 10.389511 24 6 0 2.251197 5.348628 9.010407 25 6 0 1.300497 5.902365 8.167277 26 6 0 0.062706 9.652298 2.751556 27 6 0 1.188245 9.325188 1.997430 28 6 0 1.313651 9.799301 0.701839 29 6 0 0.353472 10.599931 0.105924 30 6 0 -0.775083 10.932414 0.846881 31 6 0 -0.898888 10.457712 2.141352 32 1 0 4.042824 11.817517 5.972679 33 1 0 0.793144 12.525562 3.469319 34 1 0 0.904149 7.946031 5.320573 35 1 0 -2.219748 8.957265 4.136014 36 1 0 -2.757810 7.022101 8.945890 37 1 0 -1.011558 6.825384 10.485914 38 1 0 0.658241 5.825193 11.985889 39 1 0 3.169856 4.940075 8.605235 40 1 0 1.475267 5.923999 7.098115 41 1 0 1.961436 8.705053 2.430490 42 1 0 0.486043 10.953372 -0.909331 43 1 0 -1.558308 11.555732 0.432450 44 1 0 -0.946320 11.045102 4.901003 45 1 0 -0.210024 10.061548 6.177801 46 1 0 -0.494891 6.482301 3.614814 47 1 0 -2.270656 6.503218 3.600055 48 1 0 -1.365158 7.426823 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904452 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649057 4.244139 4.790030 0.000000 5 N 5.471990 3.865485 5.515301 2.843775 0.000000 6 N 5.994170 5.174975 6.091496 3.092331 1.352367 7 N 7.660709 5.273606 5.430607 4.465005 2.190565 8 N 2.553176 5.243598 7.421127 2.764206 4.375898 9 N 9.348827 12.642835 13.125520 8.979885 10.105601 10 C 7.269425 5.813378 5.996155 4.048517 2.083818 11 C 6.607070 3.969192 5.092703 3.780799 1.344149 12 C 4.096419 3.020829 5.802586 2.419224 1.447700 13 C 4.035571 2.883964 4.879498 1.404518 2.488622 14 C 2.848936 2.997896 5.891258 2.441351 3.846298 15 C 3.717693 3.808904 5.631704 2.954039 5.045711 16 C 1.733227 4.215261 7.178903 2.944227 4.280178 17 C 1.717993 6.318793 9.539182 4.985109 5.940097 18 C 2.539596 6.326829 8.790386 4.077719 5.343389 19 C 8.191566 11.531747 12.232536 7.950907 9.114494 20 C 3.986056 7.607123 9.481943 4.744410 6.036060 21 C 4.704284 8.679956 10.819759 6.054177 7.005169 22 C 6.078600 9.902153 11.610346 6.934980 7.903659 23 C 6.760587 10.171880 11.195516 6.736748 7.951586 24 C 6.292509 9.279587 9.908832 5.590955 7.112654 25 C 4.975487 7.966986 8.980896 4.462554 6.106328 26 C 5.265282 2.373850 3.622809 2.358888 2.976026 27 C 6.429404 3.622388 2.346931 2.646399 3.596788 28 C 7.599788 4.074759 1.344934 4.030655 4.595966 29 C 7.843680 3.614742 2.351607 4.944325 5.068702 30 C 6.923999 2.342240 3.608239 4.795955 4.646727 31 C 5.600122 1.354587 4.065381 3.685129 3.637621 32 H 8.070180 6.888182 6.621455 4.774691 3.125416 33 H 6.765008 3.342891 4.898971 4.261218 2.133151 34 H 4.126562 4.781643 5.735832 0.974299 3.239672 35 H 2.848930 2.275584 6.230878 3.357493 4.114642 36 H 2.453864 7.229577 10.618046 6.047649 6.865351 37 H 4.432329 8.684137 11.342879 6.555536 7.251593 38 H 6.777280 10.756491 12.649460 7.951795 8.741334 39 H 7.114969 9.724687 9.753408 5.780007 7.444707 40 H 4.914971 7.361363 7.988987 3.627375 5.630717 41 H 6.571627 4.511184 2.587052 2.247865 3.719053 42 H 8.877850 4.500862 2.596605 5.987760 6.030588 43 H 7.363404 2.555108 4.506560 5.765374 5.380130 44 H 4.130569 2.333282 6.146813 3.360593 2.075337 45 H 3.542145 3.868061 6.737265 2.709206 2.045974 46 H 4.208260 4.652190 5.517018 2.616232 5.170371 47 H 3.467216 4.384494 6.609505 3.938577 5.954759 48 H 4.613238 3.474560 4.914468 3.348391 5.237536 6 7 8 9 10 6 N 0.000000 7 N 2.261239 0.000000 8 N 4.473960 6.432641 0.000000 9 N 9.129888 11.228831 7.624247 0.000000 10 C 1.320060 1.359438 5.760469 9.918962 0.000000 11 C 2.203381 1.321552 5.650325 11.284622 2.088281 12 C 2.438355 3.602060 3.345569 9.962212 3.475136 13 C 3.300426 4.376163 2.955559 9.967156 4.273120 14 C 4.630647 5.868258 2.474296 10.036524 5.726942 15 C 5.748401 6.878875 3.182266 10.375185 6.761329 16 C 4.757602 6.437140 1.302970 8.885011 6.016474 17 C 6.084713 8.072150 2.305147 7.760265 7.402780 18 C 5.281873 7.385499 1.379651 6.862025 6.589023 19 C 8.207729 10.362485 6.482003 1.159868 9.081862 20 C 5.646661 7.874062 2.463314 5.387438 6.877726 21 C 6.531762 8.782649 3.726331 4.831213 7.724902 22 C 7.239130 9.494589 4.871027 3.508716 8.326658 23 C 7.163036 9.378778 5.079505 2.595293 8.156310 24 C 6.363405 8.530936 4.247538 3.509231 7.354445 25 C 5.554168 7.739620 2.868483 4.831984 6.674763 26 C 3.992527 4.275659 4.420520 11.307955 4.589229 27 C 4.332387 4.331982 5.187301 11.481506 4.664547 28 C 5.394000 4.861295 6.538358 12.795951 5.475136 29 C 6.087848 5.318264 7.208767 13.881089 6.152419 30 C 5.851837 5.268578 6.681900 13.747061 6.095262 31 C 4.872659 4.765836 5.351248 12.525786 5.362342 32 H 2.099313 2.151384 6.394608 9.639624 1.080843 33 H 3.231543 2.148776 6.124222 12.220761 3.147862 34 H 3.267488 5.017162 1.925727 8.129046 4.390594 35 H 5.106450 6.100773 3.316510 10.930667 6.141599 36 H 6.956518 8.969967 3.347934 7.718688 8.263717 37 H 6.897236 9.102181 4.065818 5.634879 8.115482 38 H 8.057621 10.296811 5.827835 3.491391 9.115169 39 H 6.624370 8.679244 4.887645 3.492258 7.493438 40 H 5.166250 7.237110 2.525510 5.645483 6.257401 41 H 4.125352 4.412209 4.937495 10.680436 4.472155 42 H 7.023838 6.024958 8.283468 14.883552 6.960009 43 H 6.650923 5.945648 7.440737 14.656868 6.868635 44 H 3.262792 3.968660 4.036801 10.874987 4.124969 45 H 2.522777 4.196160 2.737570 9.113361 3.756326 46 H 5.645350 6.910605 3.002142 9.651468 6.643486 47 H 6.656422 7.875539 3.486569 10.576444 7.732461 48 H 6.074519 6.861015 4.184778 11.331419 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346224 1.553551 0.000000 14 C 4.760525 2.549237 1.563828 0.000000 15 C 5.839264 3.921320 2.560292 1.535518 0.000000 16 C 5.443120 2.968052 2.521201 1.506485 2.487516 17 C 7.220853 4.774903 4.810177 3.917143 4.683957 18 C 6.668576 4.355282 4.256151 3.668870 4.359654 19 C 10.330637 8.891759 8.888699 8.909284 9.277114 20 C 7.372810 5.318749 5.261091 4.931365 5.495095 21 C 8.341306 6.338608 6.491765 6.137507 6.787097 22 C 9.212222 7.410167 7.553785 7.333971 7.902547 23 C 9.215839 7.603544 7.587472 7.528033 7.942549 24 C 8.348917 6.779883 6.569536 6.589148 6.879266 25 C 7.384698 5.594727 5.322019 5.229787 5.568169 26 C 3.218336 2.512423 1.526217 2.538108 3.003496 27 C 3.606220 3.567815 2.533172 3.629265 3.682316 28 C 4.237685 4.702580 3.806453 4.778954 4.684924 29 C 4.539508 5.064438 4.351046 5.133816 5.126067 30 C 4.231962 4.383438 3.849075 4.427628 4.658731 31 C 3.575012 3.107886 2.562992 3.125107 3.624974 32 H 3.131943 4.461801 5.200856 6.636536 7.615857 33 H 1.080475 2.854825 3.539256 4.812920 5.838361 34 H 4.375834 2.655581 1.924539 2.487723 3.075452 35 H 4.872423 2.749964 2.166465 1.092104 2.154478 36 H 8.144759 5.732887 5.869193 4.953813 5.683874 37 H 8.579315 6.487934 6.781029 6.303466 7.067056 38 H 10.039801 8.262439 8.510144 8.263337 8.882935 39 H 8.602643 7.243143 6.914248 7.064386 7.216331 40 H 6.852430 5.129353 4.619184 4.608377 4.789515 41 H 3.913686 3.807971 2.725463 3.871171 3.833166 42 H 5.362984 6.109021 5.433901 6.185460 6.093911 43 H 4.886538 5.066510 4.698362 5.102210 5.371746 44 H 2.733438 1.090361 2.190363 2.807742 4.226703 45 H 3.308984 1.090310 2.180510 2.762001 4.198766 46 H 6.023868 4.220624 2.781890 2.169544 1.092037 47 H 6.795311 4.715329 3.510897 2.171499 1.092344 48 H 5.800475 4.242358 2.824888 2.173990 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613642 5.702161 0.000000 20 C 3.596574 2.537507 1.474672 4.227570 0.000000 21 C 4.716928 3.034766 2.503544 3.719574 1.400259 22 C 5.972911 4.411624 3.775458 2.453547 2.420884 23 C 6.316426 5.202702 4.266744 1.435425 2.792145 24 C 5.538497 4.939360 3.764804 2.453769 2.421025 25 C 4.155889 3.756640 2.486856 3.720076 1.399873 26 C 3.866646 6.243128 5.748525 10.258708 6.749530 27 C 4.882185 7.240853 6.554884 10.498123 7.363961 28 C 6.137856 8.534730 7.908922 11.833944 8.745475 29 C 6.585754 8.991442 8.551322 12.879552 9.539212 30 C 5.874225 8.214213 7.955367 12.693979 9.079917 31 C 4.527836 6.848395 6.598264 11.451287 7.747349 32 H 6.812724 8.022381 7.120185 8.897785 7.200374 33 H 5.697671 7.608849 7.193515 11.235554 8.050055 34 H 2.452594 4.194875 3.175124 7.071902 3.772056 35 H 2.120056 4.267348 4.329133 9.790002 5.699090 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822889 2.753566 2.729236 4.584730 2.161153 38 H 6.859493 5.077102 4.648594 2.675415 3.403668 39 H 6.179935 5.875690 4.633378 2.675763 3.403989 40 H 3.778709 4.023040 2.686531 4.593561 2.150956 41 H 4.904080 7.143391 6.283379 9.740152 6.905388 42 H 7.650936 10.059247 9.629158 13.898189 10.611104 43 H 6.517847 8.773343 8.654942 13.585786 9.854571 44 H 3.356142 5.095509 4.951134 9.787896 6.059422 45 H 2.579612 3.931005 3.509155 8.029946 4.423458 46 H 2.771804 4.805718 4.202336 8.590470 5.102807 47 H 2.697409 4.501036 4.416720 9.468545 5.611719 48 H 3.440359 5.716465 5.412473 10.249640 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399699 0.000000 24 C 2.789277 2.426751 1.399154 0.000000 25 C 2.414421 2.789180 2.407556 1.386118 0.000000 26 C 8.005837 9.042382 8.997992 7.904699 6.702548 27 C 8.678808 9.581039 9.337510 8.131712 7.056580 28 C 10.062006 10.964332 10.698005 9.472052 8.421344 29 C 10.818295 11.820310 11.680844 10.510345 9.378134 30 C 10.293821 11.396390 11.419520 10.343122 9.121272 31 C 8.937349 10.064361 10.147688 9.121934 7.867671 32 H 7.958767 8.392520 8.116749 7.367784 6.879363 33 H 9.047078 10.005569 10.068137 9.183569 8.136028 34 H 5.091491 5.978198 5.818182 4.709130 3.526667 35 H 6.793390 8.061471 8.385691 7.534674 6.162436 36 H 2.942652 4.262006 5.272424 5.281555 4.281343 37 H 1.084393 2.133391 3.385684 3.873435 3.402006 38 H 2.146831 1.083860 2.157616 3.408536 3.873016 39 H 3.873251 3.408644 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238917 9.026218 8.650755 7.392215 6.418926 42 H 11.896291 12.887158 12.719681 11.529532 10.419252 43 H 11.021486 12.176227 12.282705 11.252635 9.998043 44 H 6.996732 8.149089 8.469452 7.717585 6.493417 45 H 5.341761 6.429177 6.724691 6.024357 4.851648 46 H 6.461547 7.448710 7.319083 6.159435 4.927947 47 H 6.817042 7.974643 8.117540 7.145077 5.828694 48 H 7.844093 8.946233 8.938049 7.824662 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428912 1.384944 0.000000 30 C 2.443025 2.785963 2.380712 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559239 5.492079 6.269237 7.036523 7.090094 33 H 3.050306 3.544708 3.919487 3.900487 3.445960 34 H 3.196752 3.609164 4.993497 5.876989 5.634911 35 H 2.758512 4.040214 4.998749 5.055832 4.099593 36 H 7.296782 8.316049 9.604896 10.031249 9.209544 37 H 8.304564 9.118252 10.487083 11.129003 10.480199 38 H 10.013706 10.597178 11.981356 12.807208 12.337569 39 H 8.131727 8.174294 9.461567 10.592652 10.567058 40 H 5.898145 6.137382 7.480403 8.486077 8.320229 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404898 2.147716 1.083161 2.162211 43 H 3.410132 3.868855 3.377243 2.162192 1.083384 44 H 2.752845 3.993145 4.928739 4.988028 4.059301 45 H 3.461361 4.469104 5.690037 6.121689 5.431059 46 H 3.332418 3.678435 4.770612 5.476030 5.248187 47 H 4.010142 4.742987 5.666665 5.989830 5.425356 48 H 2.668742 3.205909 3.956629 4.270805 3.875421 31 32 33 34 35 31 C 0.000000 32 H 6.399114 0.000000 33 H 2.983701 4.162758 0.000000 34 H 4.434742 5.026423 4.940806 0.000000 35 H 2.823949 7.125601 4.717493 3.490632 0.000000 36 H 7.846067 8.836551 8.537576 5.235123 5.212416 37 H 9.101550 8.416500 9.218546 5.621969 6.806311 38 H 10.990896 9.139040 10.837210 6.998918 8.928227 39 H 9.422356 7.415635 9.463932 4.995819 8.072149 40 H 7.124652 6.526294 7.563999 2.752170 5.623866 41 H 3.367027 5.154291 4.127998 3.169629 4.522690 42 H 3.386795 7.794838 4.662475 6.930413 6.063106 43 H 2.135609 7.882598 3.961372 6.556477 4.572299 44 H 2.821870 5.161072 2.695777 3.633802 2.562399 45 H 4.113928 4.605673 3.796523 2.540006 3.070395 46 H 4.258897 7.390191 6.180713 2.647534 3.061410 47 H 4.432560 8.586685 6.758150 3.888609 2.512407 48 H 3.076617 7.833219 5.640932 3.742591 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291908 4.957376 4.303542 0.000000 40 H 4.747530 4.298137 4.956575 2.472075 0.000000 41 H 8.219127 8.789863 10.064669 7.332312 5.455028 42 H 11.095173 12.212072 13.878565 11.571065 9.507488 43 H 9.719634 11.124175 13.085646 11.528958 9.238510 44 H 5.985579 7.000108 8.945260 8.242305 6.075942 45 H 4.836504 5.447481 7.241165 6.598902 4.561413 46 H 5.816577 6.899034 8.475636 6.380685 4.040620 47 H 5.393006 7.007437 8.908443 7.556085 5.157892 48 H 6.714285 8.125818 9.936723 8.085675 5.700164 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475970 5.984986 4.539079 0.000000 45 H 4.538464 7.176859 6.087653 1.771927 0.000000 46 H 3.518066 6.435883 6.082598 4.762061 4.411470 47 H 4.911880 6.909256 6.005753 4.906633 4.853111 48 H 3.563949 5.172017 4.573576 4.424023 4.756339 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2319003 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723971062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299406913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000045 0.000012 -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 9.10D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3653 3593. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3127 1507. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 0.000001491 0.000001649 2 9 -0.000000373 0.000001796 0.000001675 3 9 -0.000002451 -0.000000218 -0.000000234 4 8 -0.000001864 0.000000150 -0.000000039 5 7 0.000003963 -0.000001435 0.000000994 6 7 0.000000899 -0.000002477 -0.000000346 7 7 0.000002355 -0.000001667 -0.000001913 8 7 -0.000000221 0.000000428 -0.000000317 9 7 -0.000000424 -0.000002859 -0.000002576 10 6 -0.000000579 -0.000001358 -0.000000609 11 6 0.000002613 0.000001132 0.000001174 12 6 0.000001675 0.000001209 0.000000575 13 6 0.000001409 0.000000563 0.000000296 14 6 -0.000000489 -0.000000185 0.000000619 15 6 -0.000000571 0.000001563 0.000000531 16 6 -0.000000597 0.000002007 0.000000666 17 6 0.000000198 0.000001617 0.000001165 18 6 -0.000000343 0.000000333 -0.000000110 19 6 -0.000000294 -0.000002385 -0.000001081 20 6 -0.000000073 -0.000000514 0.000000633 21 6 0.000001165 -0.000000264 -0.000000535 22 6 0.000001152 -0.000001702 -0.000001245 23 6 -0.000000248 -0.000001583 -0.000001168 24 6 -0.000000747 -0.000001377 -0.000000669 25 6 -0.000000656 -0.000001669 -0.000000433 26 6 -0.000000625 0.000000446 0.000000539 27 6 -0.000000733 -0.000000041 -0.000000592 28 6 -0.000000264 -0.000000409 -0.000000601 29 6 -0.000000844 0.000000651 0.000000598 30 6 -0.000000208 0.000001751 0.000000127 31 6 0.000000383 0.000000297 0.000001052 32 1 0.000001952 -0.000002505 -0.000001317 33 1 0.000001655 -0.000000245 -0.000000095 34 1 0.000000045 -0.000000569 -0.000000206 35 1 -0.000000819 0.000002093 0.000000676 36 1 0.000000365 0.000001457 0.000000835 37 1 0.000000656 0.000000290 0.000000417 38 1 0.000000920 -0.000001025 -0.000000547 39 1 -0.000001114 -0.000002257 -0.000001601 40 1 -0.000000917 -0.000000786 -0.000001098 41 1 -0.000001295 -0.000000564 -0.000000783 42 1 -0.000000947 0.000000746 0.000000209 43 1 -0.000000112 0.000002007 0.000001103 44 1 0.000001275 0.000000946 0.000000750 45 1 0.000001545 0.000000489 0.000000802 46 1 -0.000002589 0.000001063 -0.000000122 47 1 -0.000002254 0.000001848 0.000000910 48 1 -0.000001926 0.000001724 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003963 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002060 RMS 0.000000397 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= -6.54D-10 DEPred=-7.02D-10 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00253 0.00388 0.00469 0.00793 Eigenvalues --- 0.00848 0.01028 0.01180 0.01331 0.01487 Eigenvalues --- 0.01644 0.01840 0.01916 0.02021 0.02030 Eigenvalues --- 0.02075 0.02139 0.02161 0.02177 0.02202 Eigenvalues --- 0.02211 0.02232 0.02258 0.02282 0.02357 Eigenvalues --- 0.02370 0.02412 0.02472 0.02532 0.02616 Eigenvalues --- 0.02823 0.03209 0.03619 0.04423 0.04697 Eigenvalues --- 0.04789 0.04926 0.05403 0.05514 0.05629 Eigenvalues --- 0.05925 0.06043 0.06333 0.06725 0.06993 Eigenvalues --- 0.07570 0.08488 0.08920 0.09177 0.11779 Eigenvalues --- 0.13115 0.13552 0.14135 0.14418 0.14794 Eigenvalues --- 0.15144 0.15600 0.15737 0.15804 0.15927 Eigenvalues --- 0.15957 0.15991 0.16036 0.16594 0.17744 Eigenvalues --- 0.18200 0.19069 0.20039 0.20863 0.21252 Eigenvalues --- 0.21470 0.22117 0.22149 0.22662 0.22698 Eigenvalues --- 0.23338 0.23512 0.23832 0.24387 0.24694 Eigenvalues --- 0.25069 0.25466 0.26472 0.27142 0.27292 Eigenvalues --- 0.28163 0.29122 0.30444 0.30750 0.31636 Eigenvalues --- 0.31849 0.32660 0.33628 0.34337 0.34539 Eigenvalues --- 0.34626 0.34687 0.34956 0.35252 0.35362 Eigenvalues --- 0.35479 0.35517 0.35520 0.35577 0.35658 Eigenvalues --- 0.35784 0.36025 0.36358 0.36998 0.37489 Eigenvalues --- 0.38609 0.39551 0.40113 0.40525 0.41308 Eigenvalues --- 0.42151 0.43420 0.44112 0.44627 0.45224 Eigenvalues --- 0.45905 0.46479 0.46657 0.47495 0.48000 Eigenvalues --- 0.48398 0.48848 0.49621 0.49823 0.50588 Eigenvalues --- 0.51428 0.51801 0.52794 0.55476 0.59653 Eigenvalues --- 0.62855 0.64149 1.27209 Eigenvalue 1 is 1.77D-08 Eigenvector: D16 D19 D15 D18 D14 1 0.25765 0.24808 0.23876 0.22919 0.22713 D17 D56 D59 D54 D55 1 0.21756 -0.19021 -0.18442 -0.17851 -0.17651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-7.15851709D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12985 0.02069 0.75176 0.07728 0.02042 Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00000 0.00000 0.00001 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00001 0.00000 0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92756 0.00000 0.00000 0.00000 -0.00001 1.92755 A27 1.94416 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14645 0.00000 0.00001 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00001 0.00001 0.00001 3.14153 A85 3.14186 0.00000 0.00000 -0.00001 0.00000 3.14186 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26509 0.00000 0.00002 -0.00001 0.00001 1.26510 D6 -0.84828 0.00000 0.00001 -0.00001 0.00000 -0.84828 D7 -2.94936 0.00000 0.00002 -0.00001 0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00001 0.00000 0.00001 3.08671 D10 -0.00606 0.00000 0.00001 0.00000 0.00001 -0.00605 D11 -3.14005 0.00000 -0.00001 0.00000 -0.00001 -3.14006 D12 -3.08135 0.00000 -0.00001 0.00000 0.00000 -3.08136 D13 0.06784 0.00000 -0.00002 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0.00000 0.00000 0.00000 3.10876 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.019426D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927862 6.677463 2 9 0 -2.006628 10.812446 2.835601 3 9 0 2.412514 9.468888 0.000287 4 8 0 1.072996 8.393389 4.471689 5 7 0 1.117134 11.170062 5.084219 6 7 0 2.152203 10.906942 5.913854 7 7 0 2.698807 12.551871 4.461736 8 7 0 -0.511449 7.358164 6.486303 9 7 0 3.789848 4.281544 11.978330 10 6 0 3.071492 11.760113 5.502071 11 6 0 1.463161 12.146058 4.227228 12 6 0 -0.104854 10.396222 5.145464 13 6 0 -0.064423 9.169048 4.193660 14 6 0 -1.365216 8.319589 4.372332 15 6 0 -1.373918 7.104410 3.433676 16 6 0 -1.499464 7.859422 5.800519 17 6 0 -2.209281 7.235702 8.040676 18 6 0 -0.890993 7.007045 7.765403 19 6 0 2.997828 4.743910 11.268248 20 6 0 0.109623 6.428800 8.681405 21 6 0 -0.108408 6.398267 10.064248 22 6 0 0.832820 5.843358 10.916336 23 6 0 2.017457 5.315869 10.389510 24 6 0 2.251180 5.348592 9.010405 25 6 0 1.300483 5.902333 8.167275 26 6 0 0.062711 9.652297 2.751563 27 6 0 1.188255 9.325195 1.997440 28 6 0 1.313658 9.799301 0.701847 29 6 0 0.353471 10.599918 0.105926 30 6 0 -0.775089 10.932392 0.846878 31 6 0 -0.898893 10.457695 2.141352 32 1 0 4.042819 11.817558 5.972650 33 1 0 0.793122 12.525573 3.469307 34 1 0 0.904156 7.946041 5.320590 35 1 0 -2.219744 8.957263 4.136013 36 1 0 -2.757807 7.022118 8.945899 37 1 0 -1.011547 6.825401 10.485919 38 1 0 0.658247 5.825199 11.985891 39 1 0 3.169832 4.940022 8.605231 40 1 0 1.475248 5.923959 7.098112 41 1 0 1.961451 8.705069 2.430505 42 1 0 0.486041 10.953354 -0.909331 43 1 0 -1.558321 11.555699 0.432441 44 1 0 -0.946320 11.045112 4.900999 45 1 0 -0.210017 10.061574 6.177806 46 1 0 -0.494866 6.482315 3.614810 47 1 0 -2.270631 6.503213 3.600061 48 1 0 -1.365149 7.426833 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649052 4.244137 4.790036 0.000000 5 N 5.471991 3.865496 5.515286 2.843774 0.000000 6 N 5.994174 5.174982 6.091473 3.092325 1.352365 7 N 7.660709 5.273616 5.430587 4.465012 2.190564 8 N 2.553177 5.243591 7.421127 2.764204 4.375921 9 N 9.348825 12.642835 13.125513 8.979878 10.105633 10 C 7.269427 5.813384 5.996132 4.048518 2.083812 11 C 6.607067 3.969204 5.092695 3.780808 1.344149 12 C 4.096419 3.020836 5.802581 2.419223 1.447699 13 C 4.035568 2.883963 4.879499 1.404517 2.488620 14 C 2.848938 2.997880 5.891257 2.441351 3.846302 15 C 3.717707 3.808877 5.631695 2.954036 5.045707 16 C 1.733227 4.215246 7.178903 2.944224 4.280187 17 C 1.717993 6.318779 9.539181 4.985102 5.940106 18 C 2.539595 6.326821 8.790385 4.077714 5.343410 19 C 8.191564 11.531749 12.232537 7.950905 9.114529 20 C 3.986055 7.607121 9.481944 4.744408 6.036090 21 C 4.704283 8.679950 10.819754 6.054167 7.005188 22 C 6.078599 9.902150 11.610342 6.934971 7.903683 23 C 6.760585 10.171881 11.195517 6.736746 7.951621 24 C 6.292508 9.279592 9.908840 5.590961 7.112700 25 C 4.975487 7.966991 8.980904 4.462563 6.106375 26 C 5.265277 2.373851 3.622808 2.358890 2.976021 27 C 6.429404 3.622389 2.346930 2.646404 3.596776 28 C 7.599786 4.074760 1.344933 4.030660 4.595954 29 C 7.843673 3.614742 2.351606 4.944328 5.068693 30 C 6.923989 2.342241 3.608237 4.795957 4.646725 31 C 5.600111 1.354588 4.065380 3.685129 3.637623 32 H 8.070185 6.888188 6.621425 4.774690 3.125411 33 H 6.764998 3.342901 4.898965 4.261225 2.133151 34 H 4.126561 4.781643 5.735837 0.974299 3.239682 35 H 2.848931 2.275565 6.230876 3.357495 4.114649 36 H 2.453863 7.229564 10.618045 6.047643 6.865360 37 H 4.432328 8.684128 11.342870 6.555522 7.251601 38 H 6.777278 10.756486 12.649452 7.951783 8.741350 39 H 7.114969 9.724697 9.753422 5.780021 7.444763 40 H 4.914972 7.361370 7.989000 3.627394 5.630773 41 H 6.571630 4.511185 2.587053 2.247872 3.719040 42 H 8.877843 4.500863 2.596602 5.987763 6.030579 43 H 7.363391 2.555109 4.506558 5.765375 5.380131 44 H 4.130566 2.333292 6.146807 3.360592 2.075338 45 H 3.542152 3.868068 6.737261 2.709206 2.045973 46 H 4.208282 4.652163 5.516998 2.616226 5.170365 47 H 3.467233 4.384471 6.609498 3.938571 5.954759 48 H 4.613246 3.474527 4.914466 3.348397 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473987 6.432667 0.000000 9 N 9.129931 11.228885 7.624244 0.000000 10 C 1.320060 1.359439 5.760497 9.919019 0.000000 11 C 2.203382 1.321551 5.650348 11.284663 2.088278 12 C 2.438352 3.602058 3.345588 9.962230 3.475131 13 C 3.300420 4.376163 2.955561 9.967155 4.273116 14 C 4.630650 5.868261 2.474294 10.036518 5.726944 15 C 5.748397 6.878869 3.182260 10.375170 6.761324 16 C 4.757614 6.437150 1.302970 8.885008 6.016485 17 C 6.084728 8.072161 2.305148 7.760265 7.402794 18 C 5.281900 7.385525 1.379651 6.862024 6.589052 19 C 8.207776 10.362542 6.482002 1.159868 9.081923 20 C 5.646700 7.874102 2.463315 5.387437 6.877770 21 C 6.531790 8.782678 3.726330 4.831214 7.724934 22 C 7.239163 9.494626 4.871026 3.508718 8.326698 23 C 7.163083 9.378832 5.079505 2.595292 8.156367 24 C 6.363465 8.531002 4.247540 3.509226 7.354517 25 C 5.554228 7.739683 2.868486 4.831979 6.674831 26 C 3.992517 4.275654 4.420519 11.307951 4.589220 27 C 4.332369 4.331970 5.187301 11.481500 4.664531 28 C 5.393982 4.861279 6.538356 12.795945 5.475117 29 C 6.087834 5.318251 7.208763 13.881084 6.152404 30 C 5.851831 5.268573 6.681895 13.747059 6.095254 31 C 4.872656 4.765837 5.351243 12.525784 5.362339 32 H 2.099312 2.151382 6.394638 9.639694 1.080843 33 H 3.231543 2.148776 6.124237 12.220795 3.147860 34 H 3.267494 5.017177 1.925727 8.129038 4.390606 35 H 5.106456 6.100775 3.316512 10.930666 6.141601 36 H 6.956533 8.969979 3.347934 7.718689 8.263732 37 H 6.897251 9.102196 4.065817 5.634881 8.115499 38 H 8.057646 10.296840 5.827833 3.491397 9.115200 39 H 6.624441 8.679324 4.887648 3.492249 7.493525 40 H 5.166320 7.237182 2.525514 5.645478 6.257478 41 H 4.125330 4.412197 4.937497 10.680429 4.472136 42 H 7.023824 6.024943 8.283464 14.883547 6.959992 43 H 6.650921 5.945646 7.440731 14.656868 6.868631 44 H 3.262792 3.968656 4.036816 10.875006 4.124964 45 H 2.522776 4.196157 2.737601 9.113382 3.756321 46 H 5.645343 6.910596 3.002142 9.651457 6.643479 47 H 6.656420 7.875536 3.486553 10.576417 7.732458 48 H 6.074513 6.861006 4.184774 11.331409 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346226 1.553551 0.000000 14 C 4.760529 2.549244 1.563830 0.000000 15 C 5.839261 3.921322 2.560290 1.535517 0.000000 16 C 5.443128 2.968061 2.521201 1.506484 2.487519 17 C 7.220859 4.774908 4.810174 3.917143 4.683964 18 C 6.668596 4.355297 4.256151 3.668868 4.359651 19 C 10.330680 8.891780 8.888702 8.909281 9.277103 20 C 7.372842 5.318770 5.261093 4.931364 5.495089 21 C 8.341326 6.338618 6.491761 6.137504 6.787093 22 C 9.212249 7.410180 7.553783 7.333968 7.902541 23 C 9.215880 7.603566 7.587475 7.528031 7.942540 24 C 8.348970 6.779914 6.569546 6.589148 6.879255 25 C 7.384750 5.594761 5.322031 5.229787 5.568157 26 C 3.218337 2.512421 1.526217 2.538105 3.003483 27 C 3.606217 3.567812 2.533173 3.629265 3.682308 28 C 4.237680 4.702576 3.806453 4.778951 4.684912 29 C 4.539503 5.064434 4.351046 5.133810 5.126048 30 C 4.231964 4.383439 3.849075 4.427619 4.658709 31 C 3.575018 3.107888 2.562991 3.125096 3.624951 32 H 3.131939 4.461796 5.200851 6.636539 7.615852 33 H 1.080476 2.854820 3.539256 4.812917 5.838351 34 H 4.375850 2.655589 1.924542 2.487726 3.075453 35 H 4.872426 2.749974 2.166468 1.092105 2.154475 36 H 8.144764 5.732891 5.869190 4.953812 5.683882 37 H 8.579323 6.487936 6.781021 6.303462 7.067057 38 H 10.039820 8.262446 8.510137 8.263333 8.882931 39 H 8.602708 7.243181 6.914263 7.064388 7.216317 40 H 6.852491 5.129395 4.619202 4.608379 4.789500 41 H 3.913682 3.807967 2.725464 3.871175 3.833164 42 H 5.362979 6.109017 5.433901 6.185453 6.093892 43 H 4.886541 5.066511 4.698362 5.102199 5.371721 44 H 2.733432 1.090362 2.190363 2.807746 4.226702 45 H 3.308980 1.090311 2.180513 2.762016 4.198778 46 H 6.023862 4.220625 2.781884 2.169545 1.092037 47 H 6.795310 4.715334 3.510895 2.171497 1.092344 48 H 5.800469 4.242358 2.824890 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775458 2.453546 2.420883 23 C 6.316426 5.202701 4.266743 1.435425 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866642 6.243124 5.748522 10.258709 6.749530 27 C 4.882185 7.240851 6.554883 10.498124 7.363962 28 C 6.137853 8.534726 7.908920 11.833944 8.745475 29 C 6.585748 8.991435 8.551317 12.879553 9.539210 30 C 5.874216 8.214204 7.955361 12.693981 9.079916 31 C 4.527826 6.848385 6.598257 11.451288 7.747348 32 H 6.812736 8.022399 7.120218 8.897858 7.200424 33 H 5.697672 7.608848 7.193527 11.235590 8.050079 34 H 2.452595 4.194871 3.175120 7.071898 3.772053 35 H 2.120056 4.267349 4.329134 9.790004 5.699093 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822887 2.753566 2.729237 4.584728 2.161154 38 H 6.859490 5.077101 4.648593 2.675414 3.403667 39 H 6.179938 5.875689 4.633379 2.675762 3.403989 40 H 3.778713 4.023040 2.686531 4.593561 2.150957 41 H 4.904084 7.143392 6.283379 9.740152 6.905390 42 H 7.650930 10.059240 9.629153 13.898190 10.611102 43 H 6.517836 8.773332 8.654935 13.585789 9.854569 44 H 3.356147 5.095512 4.951147 9.787917 6.059441 45 H 2.579631 3.931017 3.509180 8.029970 4.423486 46 H 2.771815 4.805736 4.202342 8.590464 5.102809 47 H 2.697409 4.501040 4.416709 9.468522 5.611703 48 H 3.440361 5.716469 5.412472 10.249635 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005832 9.042378 8.997993 7.904706 6.702556 27 C 8.678803 9.581035 9.337511 8.131719 7.056589 28 C 10.062000 10.964328 10.698006 9.472059 8.421351 29 C 10.818289 11.820305 11.680845 10.510351 9.378139 30 C 10.293816 11.396387 11.419522 10.343128 9.121278 31 C 8.937343 10.064357 10.147689 9.121940 7.867676 32 H 7.958805 8.392568 8.116817 7.367867 6.879439 33 H 9.047092 10.005589 10.068169 9.183613 8.136069 34 H 5.091481 5.978189 5.818179 4.709135 3.526675 35 H 6.793391 8.061472 8.385693 7.534678 6.162440 36 H 2.942653 4.262007 5.272423 5.281553 4.281342 37 H 1.084394 2.133391 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238912 9.026213 8.650756 7.392223 6.418936 42 H 11.896285 12.887153 12.719681 11.529537 10.419256 43 H 11.021481 12.176225 12.282707 11.252641 9.998048 44 H 6.996742 8.149103 8.469473 7.717615 6.493448 45 H 5.341776 6.429194 6.724717 6.024393 4.851689 46 H 6.461552 7.448711 7.319080 6.159427 4.927940 47 H 6.817032 7.974628 8.117519 7.145051 5.828667 48 H 7.844092 8.946231 8.938045 7.824657 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559228 5.492059 6.269214 7.036504 7.090084 33 H 3.050306 3.544706 3.919483 3.900484 3.445961 34 H 3.196754 3.609169 4.993501 5.876992 5.634913 35 H 2.758510 4.040214 4.998746 5.055824 4.099582 36 H 7.296777 8.316047 9.604893 10.031242 9.209536 37 H 8.304555 9.118244 10.487074 11.128994 10.480191 38 H 10.013698 10.597171 11.981348 12.807201 12.337564 39 H 8.131739 8.174307 9.461578 10.592663 10.567069 40 H 5.898157 6.137396 7.480414 8.486086 8.320237 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993142 4.928734 4.988023 4.059300 45 H 3.461362 4.469102 5.690035 6.121687 5.431061 46 H 3.332398 3.678416 4.770589 5.476002 5.248158 47 H 4.010133 4.742981 5.666655 5.989815 5.425337 48 H 2.668731 3.205906 3.956620 4.270785 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399108 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434743 5.026433 4.940818 0.000000 35 H 2.823937 7.125604 4.717489 3.490637 0.000000 36 H 7.846057 8.836570 8.537574 5.235119 5.212417 37 H 9.101541 8.416522 9.218548 5.621955 6.806312 38 H 10.990890 9.139079 10.837223 6.998906 8.928227 39 H 9.422366 7.415733 9.463987 4.995829 8.072154 40 H 7.124660 6.526378 7.564048 2.752190 5.623872 41 H 3.367027 5.154267 4.127996 3.169634 4.522693 42 H 3.386795 7.794817 4.662472 6.930415 6.063098 43 H 2.135611 7.882591 3.961375 6.556479 4.572286 44 H 2.821872 5.161068 2.695768 3.633808 2.562407 45 H 4.113931 4.605668 3.796517 2.540016 3.070412 46 H 4.258869 7.390184 6.180700 2.647535 3.061409 47 H 4.432542 8.586681 6.758143 3.888605 2.512408 48 H 3.076589 7.833211 5.640918 3.742600 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726901 2.457342 0.000000 39 H 6.291906 4.957376 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789855 10.064660 7.332326 5.455045 42 H 11.095166 12.212063 13.878558 11.571075 9.507496 43 H 9.719623 11.124167 13.085641 11.528968 9.238517 44 H 5.985581 7.000111 8.945268 8.242340 6.075978 45 H 4.836514 5.447486 7.241175 6.598945 4.561463 46 H 5.816596 6.899044 8.475639 6.380673 4.040607 47 H 5.393012 7.007435 8.908432 7.556053 5.157859 48 H 6.714290 8.125818 9.936721 8.085669 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984982 4.539080 0.000000 45 H 4.538462 7.176857 6.087655 1.771927 0.000000 46 H 3.518054 6.435854 6.082568 4.762059 4.411483 47 H 4.911878 6.909241 6.005732 4.906637 4.853126 48 H 3.563956 5.171996 4.573544 4.424018 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721469728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296905462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000008 0.000005 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3274 3012. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1109 589. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 0.000002009 0.000000977 2 9 0.000000347 0.000001945 0.000001290 3 9 -0.000001649 -0.000000569 -0.000000673 4 8 -0.000000750 0.000000057 -0.000000647 5 7 0.000001465 -0.000000734 0.000000092 6 7 0.000001231 -0.000000986 -0.000000564 7 7 0.000002348 -0.000001342 -0.000000055 8 7 -0.000000607 0.000000768 0.000000258 9 7 -0.000000187 -0.000003193 -0.000001756 10 6 0.000002553 -0.000001591 -0.000000810 11 6 0.000001660 -0.000000634 0.000000035 12 6 0.000001012 0.000000381 0.000000614 13 6 -0.000000132 0.000000200 0.000000098 14 6 -0.000000336 0.000001272 0.000000847 15 6 -0.000001671 0.000001314 0.000000409 16 6 -0.000000437 0.000001078 0.000000285 17 6 0.000000348 0.000000944 0.000001067 18 6 0.000000085 0.000000386 0.000000520 19 6 0.000000148 -0.000002243 -0.000001944 20 6 0.000000081 -0.000000483 -0.000000133 21 6 0.000000606 -0.000000225 -0.000000214 22 6 0.000000413 -0.000001170 -0.000000661 23 6 -0.000000063 -0.000001983 -0.000000933 24 6 -0.000000511 -0.000001647 -0.000001141 25 6 -0.000001015 -0.000000957 -0.000000653 26 6 -0.000000275 0.000000469 0.000000322 27 6 -0.000001119 -0.000000059 0.000000055 28 6 -0.000001041 0.000000054 -0.000000492 29 6 -0.000000677 0.000000613 0.000000265 30 6 -0.000000472 0.000001402 0.000001009 31 6 0.000000136 0.000001111 0.000000677 32 1 0.000002240 -0.000002458 -0.000001085 33 1 0.000001772 -0.000000112 0.000000297 34 1 -0.000000535 -0.000000426 -0.000000280 35 1 -0.000000172 0.000001884 0.000001085 36 1 0.000000401 0.000001461 0.000001081 37 1 0.000000817 0.000000163 0.000000229 38 1 0.000000890 -0.000001171 -0.000000529 39 1 -0.000001017 -0.000002123 -0.000001602 40 1 -0.000000946 -0.000000834 -0.000000862 41 1 -0.000001098 -0.000000653 -0.000000648 42 1 -0.000001001 0.000000811 0.000000251 43 1 -0.000000033 0.000001971 0.000001154 44 1 0.000001474 0.000000950 0.000000843 45 1 0.000001274 0.000000160 0.000000495 46 1 -0.000002089 0.000000809 0.000000093 47 1 -0.000002038 0.000001893 0.000000732 48 1 -0.000001912 0.000001486 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000540 RMS 0.000000139 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -1.46D-11 DEPred=-1.02D-10 R= 1.43D-01 Trust test= 1.43D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00008 0.00239 0.00265 0.00435 Eigenvalues --- 0.00784 0.00891 0.01048 0.01329 0.01426 Eigenvalues --- 0.01676 0.01832 0.01880 0.02027 0.02075 Eigenvalues --- 0.02089 0.02128 0.02145 0.02164 0.02193 Eigenvalues --- 0.02204 0.02231 0.02256 0.02292 0.02347 Eigenvalues --- 0.02394 0.02485 0.02570 0.02602 0.02704 Eigenvalues --- 0.02917 0.03174 0.03703 0.04266 0.04555 Eigenvalues --- 0.04865 0.05110 0.05347 0.05375 0.05465 Eigenvalues --- 0.05596 0.05916 0.06531 0.06677 0.07087 Eigenvalues --- 0.07866 0.08502 0.08839 0.11045 0.11468 Eigenvalues --- 0.13076 0.13323 0.13866 0.13986 0.14755 Eigenvalues --- 0.14851 0.15494 0.15585 0.15731 0.15931 Eigenvalues --- 0.15947 0.15996 0.16034 0.16957 0.17179 Eigenvalues --- 0.18011 0.19151 0.20111 0.20591 0.21140 Eigenvalues --- 0.21505 0.21823 0.22183 0.22530 0.22805 Eigenvalues --- 0.23346 0.23692 0.24020 0.24401 0.24812 Eigenvalues --- 0.25174 0.26116 0.26442 0.26803 0.27567 Eigenvalues --- 0.28630 0.29548 0.30352 0.30852 0.31426 Eigenvalues --- 0.32836 0.33201 0.33861 0.34458 0.34545 Eigenvalues --- 0.34646 0.34770 0.34985 0.35178 0.35400 Eigenvalues --- 0.35482 0.35523 0.35548 0.35600 0.35632 Eigenvalues --- 0.35709 0.36081 0.36354 0.36487 0.37463 Eigenvalues --- 0.37771 0.39452 0.40241 0.40785 0.41281 Eigenvalues --- 0.42258 0.42487 0.43456 0.44557 0.44665 Eigenvalues --- 0.46013 0.46049 0.46772 0.46926 0.47528 Eigenvalues --- 0.48290 0.49090 0.49212 0.49812 0.50797 Eigenvalues --- 0.51619 0.52410 0.54198 0.55495 0.59069 Eigenvalues --- 0.62527 0.65566 1.27035 Eigenvalue 1 is 7.97D-14 Eigenvector: D16 D15 D19 D18 D14 1 0.31256 0.30787 0.28210 0.27742 0.25787 D76 D75 D17 D74 D73 1 0.23985 0.22750 0.22742 0.21461 0.20226 Eigenvalue 2 is 7.50D-05 Eigenvector: D65 D63 D67 D66 D75 1 0.36515 0.33336 0.32872 0.20475 -0.19535 D73 D76 D74 D64 D68 1 -0.19445 -0.19042 -0.18952 0.17296 0.16832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-1.12631860D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52491 0.20942 0.03435 0.30244 -0.07111 Iteration 1 RMS(Cart)= 0.00008719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00000 0.00001 2.55561 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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-3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-4.017822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927865 6.677474 2 9 0 -2.006593 10.812467 2.835645 3 9 0 2.412507 9.468863 0.000286 4 8 0 1.072999 8.393355 4.471692 5 7 0 1.117151 11.170075 5.084169 6 7 0 2.152308 10.906935 5.913691 7 7 0 2.698737 12.551937 4.461591 8 7 0 -0.511456 7.358130 6.486314 9 7 0 3.789814 4.281501 11.978355 10 6 0 3.071539 11.760141 5.501860 11 6 0 1.463075 12.146117 4.227189 12 6 0 -0.104818 10.396208 5.145477 13 6 0 -0.064409 9.169032 4.193676 14 6 0 -1.365210 8.319585 4.372347 15 6 0 -1.373918 7.104425 3.433671 16 6 0 -1.499461 7.859404 5.800527 17 6 0 -2.209288 7.235704 8.040692 18 6 0 -0.891004 7.007024 7.765423 19 6 0 2.997787 4.743893 11.268298 20 6 0 0.109608 6.428779 8.681432 21 6 0 -0.108477 6.398154 10.064263 22 6 0 0.832749 5.843250 10.916358 23 6 0 2.017435 5.315861 10.389554 24 6 0 2.251214 5.348675 9.010461 25 6 0 1.300521 5.902406 8.167322 26 6 0 0.062724 9.652283 2.751582 27 6 0 1.188259 9.325168 1.997447 28 6 0 1.313664 9.799290 0.701861 29 6 0 0.353492 10.599941 0.105959 30 6 0 -0.775058 10.932423 0.846919 31 6 0 -0.898867 10.457704 2.141385 32 1 0 4.042915 11.817582 5.972340 33 1 0 0.792951 12.525649 3.469351 34 1 0 0.904160 7.946016 5.320594 35 1 0 -2.219732 8.957268 4.136032 36 1 0 -2.757814 7.022143 8.945920 37 1 0 -1.011659 6.825210 10.485922 38 1 0 0.658127 5.825019 11.985904 39 1 0 3.169905 4.940179 8.605302 40 1 0 1.475328 5.924102 7.098167 41 1 0 1.961444 8.705018 2.430496 42 1 0 0.486067 10.953393 -0.909292 43 1 0 -1.558278 11.555755 0.432497 44 1 0 -0.946301 11.045087 4.901034 45 1 0 -0.209941 10.061570 6.177827 46 1 0 -0.494854 6.482338 3.614766 47 1 0 -2.270619 6.503213 3.600070 48 1 0 -1.365186 7.426870 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904424 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649050 4.244130 4.790039 0.000000 5 N 5.472023 3.865426 5.515246 2.843809 0.000000 6 N 5.994276 5.174915 6.091314 3.092305 1.352368 7 N 7.660736 5.273479 5.430517 4.465079 2.190562 8 N 2.553172 5.243592 7.421139 2.764216 4.375991 9 N 9.348822 12.642824 13.125542 8.979890 10.105711 10 C 7.269511 5.813279 5.995965 4.048537 2.083813 11 C 6.607059 3.969081 5.092722 3.780894 1.344149 12 C 4.096429 3.020818 5.802576 2.419226 1.447701 13 C 4.035565 2.883956 4.879501 1.404516 2.488621 14 C 2.848933 2.997880 5.891257 2.441347 3.846310 15 C 3.717715 3.808870 5.631671 2.954021 5.045700 16 C 1.733226 4.215245 7.178903 2.944225 4.280231 17 C 1.717992 6.318768 9.539189 4.985111 5.940160 18 C 2.539593 6.326819 8.790403 4.077730 5.343482 19 C 8.191559 11.531741 12.232579 7.950927 9.114607 20 C 3.986056 7.607118 9.481970 4.744427 6.036169 21 C 4.704278 8.679972 10.819808 6.054219 7.005336 22 C 6.078596 9.902166 11.610398 6.935018 7.903820 23 C 6.760586 10.171873 11.195552 6.736766 7.951694 24 C 6.292516 9.279564 9.908846 5.590948 7.112705 25 C 4.975496 7.966961 8.980902 4.462541 6.106373 26 C 5.265270 2.373850 3.622810 2.358884 2.975983 27 C 6.429399 3.622390 2.346930 2.646403 3.596748 28 C 7.599780 4.074759 1.344933 4.030658 4.595900 29 C 7.843667 3.614741 2.351605 4.944324 5.068610 30 C 6.923983 2.342242 3.608236 4.795952 4.646635 31 C 5.600102 1.354588 4.065379 3.685122 3.637551 32 H 8.070301 6.888080 6.621189 4.774691 3.125413 33 H 6.764933 3.342757 4.899114 4.261334 2.133149 34 H 4.126561 4.781631 5.735839 0.974296 3.239725 35 H 2.848927 2.275565 6.230871 3.357491 4.114640 36 H 2.453863 7.229547 10.618052 6.047650 6.865407 37 H 4.432317 8.684172 11.342944 6.555597 7.251801 38 H 6.777268 10.756514 12.649525 7.951846 8.741526 39 H 7.114978 9.724650 9.753406 5.779980 7.444715 40 H 4.914985 7.361316 7.988964 3.627320 5.630694 41 H 6.571626 4.511186 2.587052 2.247876 3.719048 42 H 8.877838 4.500862 2.596600 5.987760 6.030488 43 H 7.363386 2.555109 4.506557 5.765370 5.380030 44 H 4.130540 2.333273 6.146820 3.360593 2.075329 45 H 3.542201 3.868072 6.737251 2.709202 2.045982 46 H 4.208319 4.652139 5.516932 2.616194 5.170356 47 H 3.467237 4.384487 6.609478 3.938546 5.954758 48 H 4.613236 3.474503 4.914463 3.348408 5.237513 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474098 6.432766 0.000000 9 N 9.130057 11.229083 7.624244 0.000000 10 C 1.320058 1.359442 5.760617 9.919222 0.000000 11 C 2.203385 1.321550 5.650419 11.284790 2.088282 12 C 2.438362 3.602053 3.345611 9.962229 3.475136 13 C 3.300392 4.376163 2.955572 9.967157 4.273097 14 C 4.630664 5.868257 2.474297 10.036521 5.726951 15 C 5.748379 6.878847 3.182269 10.375195 6.761302 16 C 4.757696 6.437196 1.302971 8.885009 6.016561 17 C 6.084865 8.072237 2.305149 7.760266 7.402928 18 C 5.282041 7.385635 1.379656 6.862021 6.589203 19 C 8.207907 10.362734 6.482006 1.159868 9.082125 20 C 5.646848 7.874243 2.463323 5.387432 6.877946 21 C 6.532036 8.782905 3.726348 4.831215 7.725214 22 C 7.239393 9.494862 4.871041 3.508722 8.326979 23 C 7.163214 9.379004 5.079511 2.595288 8.156558 24 C 6.363491 8.531089 4.247538 3.509208 7.354599 25 C 5.554250 7.739749 2.868481 4.831965 6.674897 26 C 3.992423 4.275592 4.420525 11.307955 4.589124 27 C 4.332245 4.331927 5.187311 11.481516 4.664413 28 C 5.393828 4.861180 6.538366 12.795962 5.474948 29 C 6.087671 5.318082 7.208773 13.881095 6.152202 30 C 5.851692 5.268390 6.681903 13.747061 6.095072 31 C 4.872552 4.765703 5.351247 12.525781 5.362206 32 H 2.099313 2.151384 6.394778 9.639959 1.080843 33 H 3.231545 2.148778 6.124280 12.220897 3.147865 34 H 3.267518 5.017260 1.925742 8.129050 4.390665 35 H 5.106467 6.100735 3.316515 10.930667 6.141591 36 H 6.956674 8.970049 3.347936 7.718692 8.263869 37 H 6.897569 9.102473 4.065843 5.634887 8.115845 38 H 8.057929 10.297126 5.827851 3.491413 9.115540 39 H 6.624383 8.679355 4.887639 3.492225 7.493525 40 H 5.166227 7.237158 2.525492 5.645461 6.257431 41 H 4.125229 4.412226 4.937509 10.680452 4.472065 42 H 7.023647 6.024752 8.283474 14.883559 6.959768 43 H 6.650782 5.945431 7.440738 14.656865 6.868436 44 H 3.262811 3.968628 4.036812 10.874987 4.124965 45 H 2.522822 4.196165 2.737639 9.113362 3.756353 46 H 5.645314 6.910584 3.002178 9.651512 6.643454 47 H 6.656417 7.875518 3.486536 10.576413 7.732448 48 H 6.074475 6.860964 4.184792 11.331454 6.938643 11 12 13 14 15 11 C 0.000000 12 C 2.522642 0.000000 13 C 3.346246 1.553550 0.000000 14 C 4.760526 2.549251 1.563831 0.000000 15 C 5.839252 3.921318 2.560279 1.535514 0.000000 16 C 5.443154 2.968079 2.521204 1.506482 2.487522 17 C 7.220887 4.774919 4.810176 3.917145 4.683986 18 C 6.668663 4.355315 4.256162 3.668876 4.359675 19 C 10.330803 8.891780 8.888711 8.909291 9.277139 20 C 7.372931 5.318782 5.261105 4.931374 5.495120 21 C 8.341480 6.338683 6.491802 6.137522 6.787114 22 C 9.212406 7.410231 7.553818 7.333985 7.902567 23 C 9.215989 7.603566 7.587483 7.528042 7.942578 24 C 8.349017 6.779866 6.569525 6.589153 6.879305 25 C 7.384781 5.594709 5.322005 5.229790 5.568207 26 C 3.218323 2.512415 1.526215 2.538102 3.003460 27 C 3.606248 3.567810 2.533176 3.629263 3.682281 28 C 4.237671 4.702566 3.806453 4.778950 4.684889 29 C 4.539424 5.064415 4.351043 5.133812 5.126036 30 C 4.231845 4.383417 3.849071 4.427623 4.658700 31 C 3.574924 3.107871 2.562985 3.125095 3.624936 32 H 3.131942 4.461804 5.200824 6.636549 7.615824 33 H 1.080476 2.854805 3.539293 4.812904 5.838346 34 H 4.375930 2.655587 1.924536 2.487723 3.075451 35 H 4.872384 2.749980 2.166468 1.092104 2.154470 36 H 8.144779 5.732893 5.869189 4.953814 5.683910 37 H 8.579516 6.488046 6.781087 6.303488 7.067068 38 H 10.040014 8.262523 8.510188 8.263353 8.882949 39 H 8.602714 7.243096 6.914219 7.064387 7.216374 40 H 6.852455 5.129287 4.619137 4.608371 4.789561 41 H 3.913775 3.807976 2.725471 3.871172 3.833132 42 H 5.362888 6.108995 5.433898 6.185457 6.093884 43 H 4.886388 5.066486 4.698357 5.102204 5.371719 44 H 2.733391 1.090362 2.190358 2.807731 4.226681 45 H 3.308973 1.090311 2.180518 2.762049 4.198803 46 H 6.023864 4.220614 2.781860 2.169545 1.092036 47 H 6.795301 4.715335 3.510886 2.171494 1.092344 48 H 5.800449 4.242352 2.824891 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226564 1.365994 0.000000 19 C 7.734867 6.613636 5.702157 0.000000 20 C 3.596582 2.537509 1.474675 4.227563 0.000000 21 C 4.716941 3.034754 2.503545 3.719564 1.400257 22 C 5.972923 4.411618 3.775459 2.453536 2.420883 23 C 6.316433 5.202704 4.266745 1.435420 2.792144 24 C 5.538502 4.939374 3.764808 2.453764 2.421025 25 C 4.155894 3.756657 2.486862 3.720070 1.399875 26 C 3.866640 6.243123 5.748530 10.258721 6.749541 27 C 4.882184 7.240856 6.554897 10.498150 7.363981 28 C 6.137852 8.534730 7.908933 11.833973 8.745493 29 C 6.585749 8.991436 8.551328 12.879574 9.539225 30 C 5.874218 8.214202 7.955369 12.693991 9.079925 31 C 4.527825 6.848380 6.598261 11.451292 7.747352 32 H 6.812828 8.022576 7.120405 8.898121 7.200645 33 H 5.697665 7.608819 7.193550 11.235685 8.050129 34 H 2.452597 4.194882 3.175139 7.071920 3.772075 35 H 2.120057 4.267349 4.329139 9.790008 5.699100 36 H 3.489693 1.079781 2.208796 6.611414 2.940092 37 H 4.822908 2.753538 2.729237 4.584719 2.161153 38 H 6.859504 5.077085 4.648592 2.675406 3.403665 39 H 6.179936 5.875707 4.633382 2.675762 3.403989 40 H 3.778707 4.023064 2.686536 4.593558 2.150957 41 H 4.904083 7.143401 6.283397 9.740188 6.905415 42 H 7.650932 10.059243 9.629165 13.898213 10.611118 43 H 6.517838 8.773328 8.654941 13.585793 9.854575 44 H 3.356136 5.095487 4.951135 9.787897 6.059427 45 H 2.579681 3.931053 3.509211 8.029951 4.423497 46 H 2.771840 4.805795 4.202402 8.590535 5.102876 47 H 2.697396 4.501048 4.416709 9.468528 5.611707 48 H 3.440359 5.716481 5.412497 10.249691 6.538498 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407628 1.399694 0.000000 24 C 2.789274 2.426745 1.399152 0.000000 25 C 2.414420 2.789177 2.407554 1.386117 0.000000 26 C 8.005871 9.042414 8.998003 7.904689 6.702534 27 C 8.678851 9.581082 9.337534 8.131713 7.056576 28 C 10.062047 10.964374 10.698029 9.472055 8.421341 29 C 10.818329 11.820344 11.680862 10.510343 9.378127 30 C 10.293850 11.396417 11.419529 10.343113 9.121260 31 C 8.937374 10.064384 10.147692 9.121919 7.867653 32 H 7.959151 8.392921 8.117064 7.367980 6.879533 33 H 9.047189 10.005696 10.068248 9.183648 8.136087 34 H 5.091533 5.978236 5.818200 4.709125 3.526656 35 H 6.793408 8.061487 8.385700 7.534678 6.162439 36 H 2.942624 4.261990 5.272426 5.281574 4.281367 37 H 1.084394 2.133392 3.385680 3.873433 3.402007 38 H 2.146828 1.083860 2.157613 3.408532 3.873012 39 H 3.873248 3.408639 2.157053 1.083981 2.147628 40 H 3.395717 3.872729 3.390732 2.142426 1.083569 41 H 8.238968 9.026268 8.650787 7.392222 6.418927 42 H 11.896326 12.887193 12.719700 11.529532 10.419247 43 H 11.021510 12.176250 12.282710 11.252624 9.998029 44 H 6.996775 8.149126 8.469451 7.717552 6.493382 45 H 5.341844 6.429238 6.724701 6.024325 4.851621 46 H 6.461609 7.448773 7.319154 6.159514 4.928028 47 H 6.817014 7.974617 8.117530 7.145087 5.828704 48 H 7.844121 8.946268 8.938099 7.824725 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405789 1.385302 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380712 1.390393 0.000000 31 C 1.394883 2.378960 2.720484 2.394075 1.384315 32 H 5.559112 5.491900 6.268993 7.036257 7.089874 33 H 3.050354 3.544834 3.919589 3.900498 3.445892 34 H 3.196746 3.609166 4.993497 5.876987 5.634906 35 H 2.758505 4.040210 4.998742 5.055823 4.099583 36 H 7.296773 8.316050 9.604894 10.031240 9.209529 37 H 8.304617 9.118314 10.487142 11.129055 10.480246 38 H 10.013749 10.597234 11.981410 12.807255 12.337608 39 H 8.131699 8.174277 9.461552 10.592635 10.567034 40 H 5.898100 6.137345 7.480371 8.486045 8.320193 41 H 2.146053 1.081635 2.145981 3.402899 3.867492 42 H 3.908209 3.404896 2.147715 1.083161 2.162210 43 H 3.410132 3.868856 3.377243 2.162191 1.083384 44 H 2.752848 3.993154 4.928742 4.988021 4.059293 45 H 3.461361 4.469097 5.690024 6.121673 5.431051 46 H 3.332346 3.678352 4.770527 5.475954 5.248118 47 H 4.010121 4.742960 5.666642 5.989821 5.425352 48 H 2.668718 3.205900 3.956614 4.270781 3.875381 31 32 33 34 35 31 C 0.000000 32 H 6.398960 0.000000 33 H 2.983646 4.162760 0.000000 34 H 4.434732 5.026488 4.940902 0.000000 35 H 2.823935 7.125600 4.717422 3.490633 0.000000 36 H 7.846047 8.836760 8.537525 5.235130 5.212415 37 H 9.101595 8.416943 9.218671 5.622027 6.806337 38 H 10.990930 9.139505 10.837357 6.998965 8.928244 39 H 9.422325 7.415748 9.463998 4.995794 8.072147 40 H 7.124607 6.526339 7.564018 2.752114 5.623860 41 H 3.367027 5.154147 4.128174 3.169637 4.522688 42 H 3.386795 7.794539 4.662476 6.930411 6.063097 43 H 2.135612 7.882371 3.961245 6.556470 4.572289 44 H 2.821866 5.161077 2.695696 3.633796 2.562390 45 H 4.113928 4.605713 3.796488 2.540008 3.070451 46 H 4.258827 7.390151 6.180712 2.647535 3.061405 47 H 4.432546 8.586670 6.758128 3.888586 2.512416 48 H 3.076568 7.833153 5.640911 3.742618 2.473988 36 37 38 39 40 36 H 0.000000 37 H 2.336546 0.000000 38 H 4.726866 2.457339 0.000000 39 H 6.291935 4.957374 4.303538 0.000000 40 H 4.747565 4.298138 4.956572 2.472074 0.000000 41 H 8.219137 8.789932 10.064732 7.332299 5.454993 42 H 11.095165 12.212124 13.878613 11.571051 9.507460 43 H 9.719614 11.124217 13.085679 11.528933 9.238475 44 H 5.985546 7.000187 8.945316 8.242248 6.075867 45 H 4.836539 5.447611 7.241248 6.598837 4.561338 46 H 5.816664 6.899090 8.475694 6.380765 4.040708 47 H 5.393029 7.007398 8.908406 7.556104 5.157922 48 H 6.714305 8.125834 9.936751 8.085748 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475986 5.984978 4.539066 0.000000 45 H 4.538462 7.176839 6.087644 1.771928 0.000000 46 H 3.517982 6.435809 6.082537 4.762034 4.411503 47 H 4.911843 6.909252 6.005758 4.906622 4.853157 48 H 3.563953 5.171995 4.573534 4.423992 4.756369 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319023 0.0729712 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722778877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298213233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000054 -0.000024 0.000032 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001800 0.000002948 0.000001324 2 9 0.000000208 0.000001891 0.000001141 3 9 -0.000001644 -0.000000560 -0.000000416 4 8 0.000000025 0.000000962 -0.000001244 5 7 0.000001705 -0.000002583 0.000001544 6 7 -0.000001561 -0.000001201 -0.000000236 7 7 0.000003242 -0.000000074 0.000001017 8 7 0.000000714 0.000000837 0.000002816 9 7 -0.000001600 -0.000002205 -0.000001327 10 6 0.000001977 -0.000000593 -0.000004367 11 6 0.000003593 -0.000001551 0.000000702 12 6 0.000001087 0.000001644 0.000001176 13 6 -0.000000168 -0.000000782 -0.000000235 14 6 0.000001021 0.000002366 -0.000000669 15 6 -0.000003422 -0.000000034 -0.000000512 16 6 -0.000000130 0.000000538 0.000003664 17 6 0.000000990 0.000000824 0.000000605 18 6 0.000001638 0.000000911 -0.000003368 19 6 0.000005360 -0.000004879 -0.000001569 20 6 -0.000000042 -0.000000254 -0.000001546 21 6 0.000000550 0.000000313 0.000000059 22 6 -0.000003307 0.000000511 -0.000000404 23 6 -0.000001054 -0.000002066 -0.000000636 24 6 -0.000000631 -0.000001955 -0.000003312 25 6 -0.000001867 -0.000000208 -0.000000727 26 6 0.000000863 0.000000812 -0.000001146 27 6 -0.000002097 -0.000000417 0.000001133 28 6 -0.000000916 0.000000639 -0.000001001 29 6 -0.000000320 0.000000067 -0.000000310 30 6 -0.000001051 0.000001339 0.000001772 31 6 -0.000000313 0.000002184 -0.000000208 32 1 0.000001830 -0.000002397 -0.000000938 33 1 0.000002155 0.000000284 0.000000170 34 1 -0.000000446 -0.000001910 0.000001706 35 1 -0.000000628 0.000001910 0.000001781 36 1 -0.000000280 0.000001379 0.000000747 37 1 0.000001393 0.000000002 0.000000349 38 1 0.000001191 -0.000001205 -0.000000176 39 1 -0.000000677 -0.000002315 -0.000001451 40 1 -0.000000844 -0.000001116 -0.000000361 41 1 -0.000001110 -0.000000360 -0.000000413 42 1 -0.000000994 0.000000758 0.000000195 43 1 -0.000000170 0.000001923 0.000001139 44 1 0.000001426 0.000000416 0.000001407 45 1 0.000001484 -0.000000316 0.000000260 46 1 -0.000001623 0.000000701 0.000000415 47 1 -0.000001993 0.000001753 0.000000449 48 1 -0.000001764 0.000001069 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005360 RMS 0.000001576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004259 RMS 0.000000805 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= 5.38D-10 DEPred=-4.02D-11 R=-1.34D+01 Trust test=-1.34D+01 RLast= 3.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00042 0.00233 0.00365 0.00416 Eigenvalues --- 0.00668 0.00831 0.01017 0.01340 0.01429 Eigenvalues --- 0.01597 0.01779 0.01847 0.01956 0.02024 Eigenvalues --- 0.02079 0.02092 0.02127 0.02149 0.02169 Eigenvalues --- 0.02199 0.02204 0.02235 0.02265 0.02304 Eigenvalues --- 0.02375 0.02428 0.02445 0.02497 0.02588 Eigenvalues --- 0.02744 0.02943 0.03407 0.03841 0.04263 Eigenvalues --- 0.04485 0.04808 0.05176 0.05318 0.05460 Eigenvalues --- 0.05521 0.05599 0.06239 0.06351 0.06735 Eigenvalues --- 0.07249 0.08353 0.08923 0.09079 0.11740 Eigenvalues --- 0.13179 0.13484 0.14029 0.14298 0.14715 Eigenvalues --- 0.14933 0.15341 0.15595 0.15664 0.15881 Eigenvalues --- 0.15940 0.15988 0.16012 0.16294 0.17042 Eigenvalues --- 0.17976 0.18820 0.20064 0.20527 0.21006 Eigenvalues --- 0.21243 0.21887 0.21972 0.22363 0.22751 Eigenvalues --- 0.23156 0.23376 0.23822 0.24362 0.24666 Eigenvalues --- 0.24912 0.25531 0.26147 0.26884 0.27233 Eigenvalues --- 0.28130 0.28906 0.29726 0.30210 0.30845 Eigenvalues --- 0.31790 0.32581 0.33192 0.34229 0.34501 Eigenvalues --- 0.34595 0.34651 0.35024 0.35173 0.35362 Eigenvalues --- 0.35456 0.35489 0.35560 0.35596 0.35652 Eigenvalues --- 0.35656 0.36047 0.36382 0.37070 0.37242 Eigenvalues --- 0.37713 0.38870 0.39666 0.40114 0.40865 Eigenvalues --- 0.42293 0.42906 0.43438 0.44513 0.44647 Eigenvalues --- 0.45825 0.46128 0.46574 0.47047 0.47681 Eigenvalues --- 0.47965 0.48537 0.49404 0.49421 0.50037 Eigenvalues --- 0.50789 0.51681 0.52667 0.54935 0.59093 Eigenvalues --- 0.61142 0.63719 1.26960 Eigenvalue 1 is 1.49D-12 Eigenvector: D19 D18 D16 D15 D17 1 0.28823 0.28149 0.27705 0.27031 0.23767 D14 D53 D52 D65 D31 1 0.22649 -0.17534 -0.16596 0.16062 0.15478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-3.16868138D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01479 0.21678 0.58506 -0.01042 0.19378 Iteration 1 RMS(Cart)= 0.00010891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 -0.00001 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55561 0.00000 0.00000 -0.00001 -0.00002 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00000 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00001 0.00001 0.00002 2.71257 R33 2.64610 0.00000 0.00000 0.00001 0.00001 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64504 0.00000 0.00001 0.00000 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 -0.00001 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86054 0.00000 0.00000 0.00001 0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91280 A4 2.11309 0.00000 -0.00001 0.00001 0.00000 2.11309 A5 2.25543 0.00000 0.00001 -0.00001 0.00000 2.25543 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78839 A7 1.78573 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95763 A9 2.00890 0.00000 0.00000 0.00001 0.00001 2.00892 A10 2.12278 0.00000 0.00000 0.00000 -0.00001 2.12277 A11 2.15148 0.00000 0.00000 -0.00001 -0.00001 2.15147 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90055 0.00000 0.00001 -0.00001 0.00000 1.90055 A17 1.86037 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93137 0.00000 0.00001 -0.00002 -0.00001 1.93135 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91351 0.00000 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0.00000 -0.00001 -0.00001 -0.00002 3.13869 D105 -0.02211 0.00000 0.00001 -0.00003 -0.00002 -0.02212 D106 3.10874 0.00000 0.00002 -0.00001 0.00001 3.10876 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00195 0.00000 0.00001 0.00000 0.00002 -0.00193 D109 3.13915 0.00000 0.00000 -0.00002 -0.00003 3.13912 D110 -0.00044 0.00000 -0.00001 -0.00002 -0.00003 -0.00048 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14042 0.00000 0.00001 0.00002 0.00003 -3.14039 D114 0.00065 0.00000 0.00000 0.00001 0.00002 0.00067 D115 -0.00083 0.00000 0.00001 0.00002 0.00003 -0.00080 D116 3.14024 0.00000 0.00001 0.00002 0.00002 3.14026 D117 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00071 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000506 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-6.908159D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992976 7.927743 6.677437 2 9 0 -2.006623 10.812417 2.835591 3 9 0 2.412565 9.468863 0.000344 4 8 0 1.072971 8.393328 4.471698 5 7 0 1.117208 11.170042 5.084215 6 7 0 2.152283 10.906906 5.913828 7 7 0 2.698870 12.551857 4.461714 8 7 0 -0.511481 7.358189 6.486311 9 7 0 3.789947 4.281750 11.978341 10 6 0 3.071565 11.760076 5.502028 11 6 0 1.463225 12.146042 4.227224 12 6 0 -0.104791 10.396225 5.145472 13 6 0 -0.064420 9.169036 4.193678 14 6 0 -1.365263 8.319654 4.372363 15 6 0 -1.374086 7.104492 3.433681 16 6 0 -1.499507 7.859446 5.800538 17 6 0 -2.209343 7.235576 8.040637 18 6 0 -0.891036 7.006995 7.765387 19 6 0 2.997905 4.744033 11.268233 20 6 0 0.109601 6.428776 8.681386 21 6 0 -0.108482 6.398110 10.064222 22 6 0 0.832781 5.843259 10.916309 23 6 0 2.017497 5.315937 10.389495 24 6 0 2.251259 5.348765 9.010403 25 6 0 1.300540 5.902472 8.167271 26 6 0 0.062718 9.652267 2.751578 27 6 0 1.188267 9.325153 1.997470 28 6 0 1.313691 9.799265 0.701881 29 6 0 0.353508 10.599872 0.105942 30 6 0 -0.775060 10.932353 0.846881 31 6 0 -0.898878 10.457669 2.141357 32 1 0 4.042892 11.817536 5.972608 33 1 0 0.793165 12.525589 3.469335 34 1 0 0.904149 7.946038 5.320636 35 1 0 -2.219761 8.957387 4.136086 36 1 0 -2.757890 7.021926 8.945829 37 1 0 -1.011678 6.825119 10.485894 38 1 0 0.658179 5.825024 11.985858 39 1 0 3.169967 4.940314 8.605236 40 1 0 1.475343 5.924175 7.098116 41 1 0 1.961462 8.705035 2.430550 42 1 0 0.486088 10.953300 -0.909315 43 1 0 -1.558287 11.555654 0.432427 44 1 0 -0.946236 11.045134 4.900992 45 1 0 -0.209964 10.061593 6.177818 46 1 0 -0.495085 6.482314 3.614783 47 1 0 -2.270849 6.503370 3.600075 48 1 0 -1.365314 7.426931 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904489 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.649084 4.244141 4.790021 0.000000 5 N 5.472154 3.865556 5.515225 2.843813 0.000000 6 N 5.994348 5.175033 6.091388 3.092365 1.352360 7 N 7.660873 5.273670 5.430529 4.465087 2.190565 8 N 2.553182 5.243557 7.421102 2.764175 4.375925 9 N 9.348845 12.642773 13.125385 8.979795 10.105497 10 C 7.269596 5.813428 5.996038 4.048574 2.083800 11 C 6.607217 3.969262 5.092646 3.780863 1.344150 12 C 4.096576 3.020883 5.802537 2.419234 1.447696 13 C 4.035630 2.883964 4.879489 1.404521 2.488639 14 C 2.848931 2.997812 5.891283 2.441368 3.846310 15 C 3.717593 3.808742 5.631765 2.954094 5.045741 16 C 1.733224 4.215224 7.178912 2.944230 4.280229 17 C 1.717990 6.318812 9.539178 4.985108 5.940234 18 C 2.539599 6.326820 8.790362 4.077699 5.343471 19 C 8.191586 11.531697 12.232415 7.950825 9.114422 20 C 3.986063 7.607104 9.481891 4.744367 6.036100 21 C 4.704296 8.679985 10.819743 6.054176 7.005291 22 C 6.078613 9.902159 11.610298 6.934951 7.903722 23 C 6.760603 10.171839 11.195416 6.736675 7.951545 24 C 6.292524 9.279512 9.908703 5.590846 7.112544 25 C 4.975501 7.966913 8.980782 4.462445 6.106237 26 C 5.265322 2.373853 3.622804 2.358888 2.976035 27 C 6.429436 3.622392 2.346928 2.646393 3.596757 28 C 7.599819 4.074761 1.344933 4.030649 4.595921 29 C 7.843709 3.614744 2.351606 4.944319 5.068681 30 C 6.924032 2.342243 3.608238 4.795953 4.646738 31 C 5.600160 1.354587 4.065382 3.685130 3.637649 32 H 8.070361 6.888234 6.621342 4.774763 3.125399 33 H 6.765129 3.342964 4.898973 4.261291 2.133155 34 H 4.126600 4.781649 5.735837 0.974302 3.239674 35 H 2.848946 2.275489 6.230924 3.357512 4.114627 36 H 2.453849 7.229608 10.618042 6.047652 6.865516 37 H 4.432344 8.684215 11.342909 6.555577 7.251803 38 H 6.777293 10.756516 12.649426 7.951782 8.741430 39 H 7.114985 9.724581 9.753234 5.779864 7.444522 40 H 4.914991 7.361258 7.988840 3.627215 5.630557 41 H 6.571658 4.511188 2.587050 2.247858 3.719000 42 H 8.877876 4.500864 2.596603 5.987753 6.030563 43 H 7.363438 2.555114 4.506557 5.765374 5.380159 44 H 4.130742 2.333336 6.146749 3.360590 2.075325 45 H 3.542329 3.868100 6.737223 2.709220 2.045973 46 H 4.208156 4.652061 5.517071 2.616310 5.170445 47 H 3.467054 4.384306 6.609583 3.938630 5.954782 48 H 4.613156 3.474369 4.914557 3.348453 5.237553 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.474010 6.432692 0.000000 9 N 9.129784 11.228749 7.624248 0.000000 10 C 1.320060 1.359438 5.760524 9.918874 0.000000 11 C 2.203382 1.321549 5.650351 11.284527 2.088266 12 C 2.438349 3.602053 3.345580 9.962123 3.475120 13 C 3.300436 4.376196 2.955536 9.967080 4.273134 14 C 4.630671 5.868279 2.474294 10.036521 5.726961 15 C 5.748457 6.878925 3.182295 10.375275 6.761386 16 C 4.757669 6.437200 1.302973 8.885015 6.016538 17 C 6.084879 8.072303 2.305146 7.760290 7.402947 18 C 5.281985 7.385606 1.379650 6.862037 6.589141 19 C 8.207663 10.362444 6.482005 1.159866 9.081817 20 C 5.646731 7.874139 2.463312 5.387447 6.877812 21 C 6.531927 8.782819 3.726340 4.831209 7.725088 22 C 7.239228 9.494702 4.871031 3.508711 8.326783 23 C 7.163009 9.378774 5.079506 2.595294 8.156306 24 C 6.363293 8.530853 4.247536 3.509236 7.354352 25 C 5.554083 7.739561 2.868477 4.831991 6.674696 26 C 3.992521 4.275685 4.420489 11.307866 4.589226 27 C 4.332335 4.331978 5.187271 11.481395 4.664503 28 C 5.393931 4.861258 6.538328 12.795834 5.475063 29 C 6.087807 5.318243 7.208732 13.880981 6.152370 30 C 5.851832 5.268586 6.681863 13.746971 6.095248 31 C 4.872672 4.765865 5.351212 12.525706 5.362350 32 H 2.099311 2.151377 6.394684 9.639548 1.080844 33 H 3.231544 2.148771 6.124236 12.220670 3.147850 34 H 3.267484 5.017204 1.925714 8.128953 4.390613 35 H 5.106443 6.100753 3.316506 10.930652 6.141580 36 H 6.956717 8.970154 3.347933 7.718735 8.263921 37 H 6.897494 9.102441 4.065837 5.634867 8.115762 38 H 8.057755 10.296963 5.827840 3.491378 9.115334 39 H 6.624166 8.679072 4.887640 3.492266 7.493245 40 H 5.166081 7.236974 2.525505 5.645489 6.257249 41 H 4.125272 4.412191 4.937473 10.680315 4.472089 42 H 7.023790 6.024926 8.283432 14.883438 6.959950 43 H 6.650937 5.945668 7.440701 14.656788 6.868638 44 H 3.262785 3.968624 4.036807 10.874910 4.124938 45 H 2.522787 4.196157 2.737604 9.113284 3.756323 46 H 5.645456 6.910715 3.002182 9.651584 6.643602 47 H 6.656476 7.875578 3.486610 10.576587 7.732514 48 H 6.074558 6.861048 4.184801 11.331501 6.938735 11 12 13 14 15 11 C 0.000000 12 C 2.522640 0.000000 13 C 3.346249 1.553555 0.000000 14 C 4.760530 2.549242 1.563832 0.000000 15 C 5.839286 3.921332 2.560306 1.535520 0.000000 16 C 5.443161 2.968096 2.521210 1.506484 2.487508 17 C 7.220979 4.775020 4.810203 3.917132 4.683896 18 C 6.668654 4.355343 4.256151 3.668865 4.359647 19 C 10.330576 8.891693 8.888634 8.909283 9.277192 20 C 7.372855 5.318769 5.261067 4.931361 5.495118 21 C 8.341434 6.338693 6.491784 6.137514 6.787106 22 C 9.212296 7.410202 7.553776 7.333973 7.902575 23 C 9.215809 7.603500 7.587418 7.528032 7.942614 24 C 8.348818 6.779787 6.569450 6.589144 6.879356 25 C 7.384619 5.594644 5.321936 5.229780 5.568245 26 C 3.218363 2.512422 1.526214 2.538096 3.003469 27 C 3.606219 3.567788 2.533166 3.629278 3.682349 28 C 4.237660 4.702548 3.806446 4.778962 4.684942 29 C 4.539501 5.064422 4.351039 5.133801 5.126023 30 C 4.231982 4.383444 3.849071 4.427591 4.658636 31 C 3.575049 3.107903 2.562990 3.125062 3.624875 32 H 3.131927 4.461788 5.200880 6.636573 7.615943 33 H 1.080477 2.854812 3.539290 4.812916 5.838368 34 H 4.375859 2.655571 1.924548 2.487778 3.075574 35 H 4.872393 2.749949 2.166473 1.092107 2.154474 36 H 8.144914 5.733022 5.869225 4.953797 5.683794 37 H 8.579529 6.488093 6.781093 6.303485 7.067043 38 H 10.039909 8.262498 8.510149 8.263341 8.882954 39 H 8.602469 7.242994 6.914130 7.064379 7.216444 40 H 6.852284 5.129218 4.619064 4.608372 4.789622 41 H 3.913668 3.807930 2.725457 3.871208 3.833262 42 H 5.362971 6.109003 5.433893 6.185444 6.093864 43 H 4.886571 5.066530 4.698361 5.102162 5.371620 44 H 2.733398 1.090359 2.190350 2.807716 4.226667 45 H 3.308973 1.090310 2.180516 2.762016 4.198800 46 H 6.023941 4.220668 2.781918 2.169552 1.092038 47 H 6.795320 4.715335 3.510908 2.171498 1.092346 48 H 5.800483 4.242359 2.824905 2.173995 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431280 0.000000 18 C 2.226554 1.365996 0.000000 19 C 7.734870 6.613668 5.702174 0.000000 20 C 3.596572 2.537517 1.474675 4.227581 0.000000 21 C 4.716933 3.034776 2.503552 3.719577 1.400263 22 C 5.972914 4.411639 3.775465 2.453550 2.420889 23 C 6.316430 5.202724 4.266754 1.435428 2.792153 24 C 5.538502 4.939380 3.764812 2.453768 2.421027 25 C 4.155892 3.756659 2.486863 3.720080 1.399873 26 C 3.866641 6.243140 5.748512 10.258630 6.749497 27 C 4.882187 7.240853 6.554863 10.498024 7.363915 28 C 6.137857 8.534729 7.908901 11.833839 8.745429 29 C 6.585743 8.991444 8.551301 12.879457 9.539170 30 C 5.874206 8.214222 7.955351 12.693902 9.079884 31 C 4.527816 6.848409 6.598252 11.451219 7.747321 32 H 6.812802 8.022565 7.120324 8.897758 7.200485 33 H 5.697696 7.608948 7.193572 11.235493 8.050084 34 H 2.452624 4.194877 3.175106 7.071815 3.772006 35 H 2.120057 4.267348 4.329130 9.789991 5.699084 36 H 3.489675 1.079780 2.208804 6.611470 2.940113 37 H 4.822901 2.753573 2.729248 4.584728 2.161159 38 H 6.859495 5.077117 4.648602 2.675415 3.403673 39 H 6.179939 5.875711 4.633385 2.675759 3.403991 40 H 3.778719 4.023063 2.686540 4.593561 2.150957 41 H 4.904095 7.143388 6.283356 9.740041 6.905338 42 H 7.650924 10.059247 9.629135 13.898090 10.611060 43 H 6.517824 8.773358 8.654931 13.585719 9.854545 44 H 3.356173 5.095639 4.951199 9.787844 6.059450 45 H 2.579674 3.931156 3.509246 8.029894 4.423498 46 H 2.771801 4.805650 4.202330 8.590570 5.102840 47 H 2.697396 4.500944 4.416712 9.468668 5.611758 48 H 3.440355 5.716412 5.412468 10.249710 6.538482 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789272 2.426743 1.399149 0.000000 25 C 2.414420 2.789178 2.407557 1.386120 0.000000 26 C 8.005848 9.042365 8.997927 7.904601 6.702454 27 C 8.678803 9.581004 9.337426 8.131595 7.056472 28 C 10.062001 10.964296 10.697918 9.471933 8.421236 29 C 10.818298 11.820283 11.680766 10.510233 9.378031 30 C 10.293836 11.396377 11.419457 10.343024 9.121180 31 C 8.937367 10.064353 10.147632 9.121845 7.867586 32 H 7.958981 8.392674 8.116767 7.367709 6.879319 33 H 9.047181 10.005624 10.068103 9.183478 8.135952 34 H 5.091474 5.978155 5.818103 4.709025 3.526560 35 H 6.793394 8.061466 8.385681 7.534662 6.162425 36 H 2.942671 4.262038 5.272466 5.281592 4.281377 37 H 1.084393 2.133386 3.385679 3.873429 3.402006 38 H 2.146831 1.083861 2.157612 3.408528 3.873013 39 H 3.873246 3.408637 2.157049 1.083982 2.147630 40 H 3.395718 3.872729 3.390732 2.142424 1.083568 41 H 8.238902 9.026172 8.650661 7.392090 6.418812 42 H 11.896292 12.887129 12.719599 11.529416 10.419146 43 H 11.021510 12.176225 12.282651 11.252546 9.997959 44 H 6.996828 8.149138 8.469421 7.717503 6.493347 45 H 5.341867 6.429227 6.724661 6.024276 4.851581 46 H 6.461564 7.448752 7.319169 6.159549 4.928046 47 H 6.817045 7.974681 8.117644 7.145224 5.828823 48 H 7.844105 8.946261 8.938107 7.824740 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405784 1.385303 0.000000 29 C 2.825226 2.428911 1.384943 0.000000 30 C 2.443024 2.785965 2.380713 1.390395 0.000000 31 C 1.394887 2.378964 2.720487 2.394077 1.384313 32 H 5.559245 5.492047 6.269172 7.036478 7.090084 33 H 3.050362 3.544754 3.919514 3.900525 3.446012 34 H 3.196760 3.609170 4.993503 5.876995 5.634918 35 H 2.758520 4.040246 4.998781 5.055841 4.099576 36 H 7.296799 8.316052 9.604898 10.031256 9.209561 37 H 8.304621 9.118293 10.487125 11.129056 10.480264 38 H 10.013705 10.597160 11.981337 12.807201 12.337577 39 H 8.131592 8.174137 9.461405 10.592498 10.566922 40 H 5.898014 6.137235 7.480259 8.485938 8.320102 41 H 2.146051 1.081635 2.145983 3.402900 3.867493 42 H 3.908205 3.404896 2.147714 1.083160 2.162211 43 H 3.410133 3.868857 3.377242 2.162191 1.083384 44 H 2.752825 3.993104 4.928690 4.987995 4.059290 45 H 3.461361 4.469083 5.690011 6.121676 5.431063 46 H 3.332396 3.678465 4.770622 5.475980 5.248096 47 H 4.010117 4.743026 5.666691 5.989787 5.425252 48 H 2.668717 3.205963 3.956663 4.270757 3.875302 31 32 33 34 35 31 C 0.000000 32 H 6.399126 0.000000 33 H 2.983761 4.162744 0.000000 34 H 4.434750 5.026457 4.940842 0.000000 35 H 2.823920 7.125595 4.717452 3.490673 0.000000 36 H 7.846088 8.836774 8.537698 5.235126 5.212411 37 H 9.101618 8.416808 9.218726 5.621988 6.806328 38 H 10.990907 9.139237 10.837295 6.998885 8.928223 39 H 9.422231 7.415451 9.463776 4.995689 8.072134 40 H 7.124532 6.526161 7.563867 2.752023 5.623859 41 H 3.367032 5.154239 4.128029 3.169634 4.522738 42 H 3.386795 7.794782 4.662506 6.930417 6.063115 43 H 2.135611 7.882601 3.961429 6.556486 4.572268 44 H 2.821869 5.161043 2.695720 3.633789 2.562350 45 H 4.113939 4.605674 3.796501 2.539996 3.070379 46 H 4.258812 7.390343 6.180770 2.647692 3.061413 47 H 4.432454 8.586769 6.758136 3.888731 2.512392 48 H 3.076494 7.833285 5.640927 3.742709 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726931 2.457337 0.000000 39 H 6.291947 4.957370 4.303533 0.000000 40 H 4.747564 4.298141 4.956573 2.472072 0.000000 41 H 8.219125 8.789893 10.064637 7.332145 5.454875 42 H 11.095178 12.212124 13.878556 11.570906 9.507348 43 H 9.719659 11.124251 13.085665 11.528830 9.238392 44 H 5.985734 7.000282 8.945336 8.242170 6.075823 45 H 4.836672 5.447663 7.241238 6.598772 4.561298 46 H 5.816487 6.899026 8.475668 6.380829 4.040757 47 H 5.392884 7.007392 8.908463 7.556272 5.158073 48 H 6.714213 8.125813 9.936744 8.085773 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950471 2.518446 0.000000 44 H 4.475919 5.984952 4.539087 0.000000 45 H 4.538431 7.176843 6.087669 1.771929 0.000000 46 H 3.518170 6.435827 6.082480 4.762058 4.411539 47 H 4.911983 6.909210 6.005607 4.906588 4.853139 48 H 3.564074 5.171965 4.573417 4.423970 4.756360 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774656 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): 0.2318950 0.0729729 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4706361458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4281797939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000182 -0.000028 0.000013 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2034 958. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3126 1507. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002243 0.000004423 0.000001827 2 9 0.000000861 0.000003559 0.000001253 3 9 -0.000001801 -0.000000951 -0.000001343 4 8 -0.000003280 0.000000393 0.000000955 5 7 -0.000002879 -0.000002226 -0.000005023 6 7 0.000004673 0.000000617 -0.000002344 7 7 0.000003075 -0.000005499 0.000001247 8 7 -0.000003820 0.000004676 0.000000999 9 7 0.000002260 -0.000005990 -0.000000807 10 6 0.000009401 0.000001425 0.000005364 11 6 -0.000003275 0.000002540 -0.000000856 12 6 -0.000001007 -0.000001823 -0.000001288 13 6 0.000000827 -0.000000665 0.000001434 14 6 -0.000000650 -0.000000174 0.000001716 15 6 -0.000000594 0.000001054 0.000000371 16 6 0.000003167 -0.000002382 -0.000003067 17 6 0.000000713 -0.000001889 0.000002652 18 6 -0.000000280 0.000000225 0.000002026 19 6 -0.000004441 0.000002906 -0.000003182 20 6 -0.000001099 -0.000001087 0.000003856 21 6 0.000002335 0.000002070 -0.000003142 22 6 0.000000450 -0.000000966 0.000000732 23 6 0.000000912 -0.000004922 0.000000090 24 6 0.000000216 -0.000000282 -0.000004523 25 6 -0.000001750 -0.000003339 -0.000000217 26 6 -0.000000937 0.000002458 0.000000948 27 6 0.000000191 0.000001900 -0.000000024 28 6 -0.000000506 -0.000001063 -0.000000749 29 6 -0.000001157 0.000001427 0.000001234 30 6 -0.000000706 0.000001449 -0.000000168 31 6 0.000001774 -0.000001356 0.000000270 32 1 0.000002263 -0.000003812 -0.000002005 33 1 0.000001927 -0.000001903 0.000000250 34 1 -0.000002028 0.000000253 -0.000003339 35 1 0.000001830 0.000000934 0.000001627 36 1 0.000001125 0.000001120 0.000002418 37 1 -0.000000305 0.000000275 0.000000066 38 1 0.000000234 -0.000001549 -0.000000920 39 1 -0.000001136 -0.000002017 -0.000001787 40 1 -0.000000549 -0.000000361 -0.000000926 41 1 -0.000001737 -0.000000474 -0.000001036 42 1 -0.000000822 0.000001137 -0.000000269 43 1 -0.000000107 0.000002011 0.000001341 44 1 -0.000000649 0.000001978 0.000001786 45 1 0.000000789 0.000000017 0.000001012 46 1 -0.000002522 0.000001783 0.000000318 47 1 -0.000001259 0.000002320 0.000000680 48 1 -0.000001969 0.000001782 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009401 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005623 RMS 0.000001467 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 1.03D-09 DEPred=-6.91D-10 R=-1.50D+00 Trust test=-1.50D+00 RLast= 5.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00232 0.00299 0.00409 0.00571 Eigenvalues --- 0.00670 0.00915 0.00976 0.01367 0.01520 Eigenvalues --- 0.01657 0.01826 0.01855 0.02020 0.02064 Eigenvalues --- 0.02086 0.02126 0.02147 0.02164 0.02199 Eigenvalues --- 0.02206 0.02234 0.02260 0.02294 0.02365 Eigenvalues --- 0.02398 0.02442 0.02459 0.02554 0.02606 Eigenvalues --- 0.02828 0.02997 0.03385 0.03885 0.04441 Eigenvalues --- 0.04561 0.04817 0.05148 0.05463 0.05490 Eigenvalues --- 0.05548 0.05852 0.06204 0.06535 0.06751 Eigenvalues --- 0.07561 0.08315 0.08923 0.08990 0.11819 Eigenvalues --- 0.13194 0.14082 0.14101 0.14360 0.14786 Eigenvalues --- 0.15252 0.15519 0.15627 0.15775 0.15889 Eigenvalues --- 0.15946 0.15993 0.16015 0.16553 0.17141 Eigenvalues --- 0.18529 0.19261 0.20129 0.20575 0.21116 Eigenvalues --- 0.21268 0.21954 0.22347 0.22500 0.22752 Eigenvalues --- 0.23199 0.23488 0.23886 0.24403 0.24616 Eigenvalues --- 0.25019 0.25875 0.26480 0.27146 0.27578 Eigenvalues --- 0.28684 0.29225 0.29738 0.30537 0.31338 Eigenvalues --- 0.31914 0.32621 0.34011 0.34313 0.34527 Eigenvalues --- 0.34610 0.34762 0.35062 0.35223 0.35365 Eigenvalues --- 0.35459 0.35493 0.35568 0.35613 0.35657 Eigenvalues --- 0.35685 0.36062 0.36423 0.37332 0.37566 Eigenvalues --- 0.38229 0.39201 0.39691 0.40210 0.41079 Eigenvalues --- 0.42381 0.42834 0.43524 0.44507 0.44768 Eigenvalues --- 0.45930 0.46345 0.46638 0.47042 0.47858 Eigenvalues --- 0.48013 0.48749 0.49365 0.49538 0.50048 Eigenvalues --- 0.50517 0.51918 0.52770 0.55351 0.59262 Eigenvalues --- 0.61085 0.64654 1.27164 Eigenvalue 1 is 5.60D-12 Eigenvector: D19 D18 D17 D16 D15 1 0.27384 0.25947 0.25361 0.24656 0.23219 D14 D66 D64 D65 D68 1 0.22633 -0.22031 -0.20850 -0.20725 -0.20036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-1.02351421D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02579 0.04874 0.19948 0.66269 0.06329 Iteration 1 RMS(Cart)= 0.00009974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00001 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65416 0.00000 0.00000 0.00000 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00001 0.00001 0.00000 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46226 0.00000 -0.00001 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 -0.00001 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 -0.00001 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 -0.00001 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 0.00000 2.71256 R33 2.64611 0.00000 -0.00001 0.00000 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00001 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00001 0.00000 0.00001 1.56334 A2 1.86054 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11309 0.00000 -0.00001 0.00000 -0.00001 2.11308 A5 2.25543 0.00000 0.00001 0.00000 0.00001 2.25544 A6 1.78839 0.00000 0.00001 0.00000 0.00001 1.78841 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00892 -0.00001 -0.00001 0.00000 -0.00002 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15147 0.00000 0.00001 0.00000 0.00001 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90055 0.00000 0.00001 0.00001 0.00002 1.90056 A17 1.86036 0.00000 0.00000 -0.00001 -0.00001 1.86035 A18 1.93135 0.00000 0.00002 0.00000 0.00002 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91351 0.00000 -0.00001 0.00000 -0.00001 1.91350 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91497 0.00000 0.00000 0.00001 0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94417 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90219 0.00000 0.00001 0.00000 0.00001 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92290 0.00000 -0.00001 0.00000 0.00000 1.92289 A34 1.92526 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92879 0.00000 0.00000 0.00000 -0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00001 0.00000 0.00001 2.15186 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10969 0.00000 0.00002 0.00000 0.00002 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 -0.00001 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00001 0.00000 0.00001 2.07644 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 -0.00001 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14767 0.00000 0.00001 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00002 -0.00001 0.00001 3.14151 A85 3.14182 0.00000 0.00004 0.00001 0.00004 3.14186 D1 0.00030 0.00000 -0.00003 -0.00001 -0.00004 0.00026 D2 3.12757 0.00000 0.00003 0.00000 0.00003 3.12760 D3 0.00804 0.00000 0.00003 0.00001 0.00003 0.00807 D4 -3.11313 0.00000 0.00001 0.00000 0.00001 -3.11312 D5 1.26504 0.00000 0.00005 -0.00001 0.00005 1.26508 D6 -0.84835 0.00000 0.00006 -0.00002 0.00005 -0.84830 D7 -2.94942 0.00000 0.00005 -0.00001 0.00004 -2.94937 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08672 0.00000 -0.00001 0.00001 0.00000 3.08671 D10 -0.00606 0.00000 0.00001 0.00000 0.00001 -0.00605 D11 -3.14003 0.00000 -0.00003 -0.00001 -0.00004 -3.14007 D12 -3.08138 0.00000 0.00002 0.00000 0.00002 -3.08136 D13 0.06784 0.00000 -0.00001 -0.00002 -0.00003 0.06781 D14 -1.58218 0.00000 -0.00001 -0.00004 -0.00005 -1.58222 D15 2.55942 0.00000 -0.00003 -0.00004 -0.00007 2.55935 D16 0.51575 0.00000 -0.00002 -0.00004 -0.00006 0.51568 D17 1.48651 0.00000 -0.00002 -0.00003 -0.00006 1.48645 D18 -0.65508 0.00000 -0.00005 -0.00003 -0.00008 -0.65516 D19 -2.69876 0.00000 -0.00004 -0.00004 -0.00008 -2.69883 D20 -0.00261 0.00000 -0.00001 -0.00001 -0.00002 -0.00262 D21 3.13196 0.00000 0.00003 0.00000 0.00003 3.13199 D22 -0.00086 0.00000 0.00001 0.00001 0.00002 -0.00083 D23 -3.13529 0.00000 -0.00003 0.00000 -0.00003 -3.13531 D24 0.00411 0.00000 -0.00001 -0.00001 -0.00002 0.00409 D25 3.13772 0.00000 0.00003 0.00001 0.00003 3.13775 D26 -0.00857 0.00000 0.00003 0.00000 0.00004 -0.00854 D27 -3.13579 0.00000 -0.00003 0.00000 -0.00003 -3.13582 D28 0.01517 0.00000 -0.00001 0.00000 -0.00001 0.01516 D29 -3.13625 0.00000 -0.00003 0.00000 -0.00002 -3.13627 D30 0.95315 0.00000 -0.00001 -0.00002 -0.00003 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0.00000 0.00004 0.00001 0.00005 -3.13845 D50 2.04346 0.00000 0.00005 0.00000 0.00005 2.04351 D51 -1.06627 0.00000 0.00004 0.00001 0.00004 -1.06623 D52 -2.13106 0.00000 0.00007 0.00001 0.00007 -2.13099 D53 1.04239 0.00000 0.00005 0.00001 0.00007 1.04246 D54 1.00714 0.00000 -0.00001 0.00000 -0.00001 1.00713 D55 3.10358 0.00000 -0.00001 0.00000 -0.00001 3.10358 D56 -1.08914 0.00000 -0.00001 0.00000 -0.00001 -1.08914 D57 -1.13146 0.00000 0.00000 0.00000 -0.00001 -1.13146 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05545 0.00000 0.00000 0.00000 0.00000 3.05545 D60 3.08512 0.00000 -0.00002 0.00000 -0.00002 3.08510 D61 -1.10163 0.00000 -0.00002 0.00000 -0.00002 -1.10164 D62 0.98884 0.00000 -0.00001 0.00000 -0.00001 0.98882 D63 2.36984 0.00000 -0.00015 0.00002 -0.00013 2.36971 D64 -0.78744 0.00000 -0.00008 0.00002 -0.00006 -0.78750 D65 -1.76437 0.00000 -0.00016 0.00002 -0.00014 -1.76451 D66 1.36153 0.00000 -0.00009 0.00002 -0.00007 1.36146 D67 0.30980 0.00000 -0.00014 0.00002 -0.00012 0.30968 D68 -2.84748 0.00000 -0.00007 0.00002 -0.00005 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00002 -0.01466 D70 3.13762 0.00000 0.00000 -0.00001 0.00000 3.13762 D71 3.10447 0.00000 0.00001 0.00000 0.00001 3.10447 D72 -0.02645 0.00000 0.00003 -0.00001 0.00002 -0.02643 D73 2.83200 0.00000 -0.00004 -0.00001 -0.00005 2.83194 D74 -0.30736 0.00000 -0.00005 -0.00001 -0.00006 -0.30742 D75 -0.32076 0.00000 -0.00006 -0.00001 -0.00007 -0.32083 D76 2.82307 0.00000 -0.00007 0.00000 -0.00007 2.82300 D77 3.13266 0.00000 -0.00003 0.00000 -0.00003 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01115 0.00000 -0.00002 0.00000 -0.00002 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00001 3.11190 D81 -3.13628 0.00000 0.00001 0.00000 0.00001 -3.13627 D82 -0.00125 0.00000 0.00003 0.00000 0.00003 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14065 0.00000 0.00002 0.00000 0.00002 -3.14063 D85 0.00725 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13918 0.00000 0.00003 0.00000 0.00003 3.13922 D87 -3.11605 0.00000 -0.00001 0.00000 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13795 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00001 0.00000 0.00000 0.00037 D91 0.00600 0.00000 -0.00002 0.00000 -0.00001 0.00599 D92 -3.13157 0.00000 -0.00001 0.00000 -0.00001 -3.13158 D93 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D94 0.00323 0.00000 -0.00001 0.00000 -0.00001 0.00322 D95 -0.00396 0.00000 -0.00003 0.00000 -0.00003 -0.00399 D96 3.14080 0.00000 -0.00002 0.00000 -0.00001 3.14079 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13838 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10966 0.00000 -0.00002 0.00000 -0.00002 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 D104 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D105 -0.02212 0.00000 0.00002 -0.00001 0.00002 -0.02210 D106 3.10876 0.00000 0.00001 -0.00001 0.00000 3.10876 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13912 0.00000 0.00002 0.00000 0.00002 3.13914 D110 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14039 0.00000 -0.00002 0.00000 -0.00002 -3.14041 D114 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00080 0.00000 -0.00002 0.00000 -0.00002 -0.00082 D116 3.14026 0.00000 -0.00002 0.00000 -0.00002 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00010 D121 3.13176 0.00000 -0.00001 0.00000 -0.00001 3.13175 D122 0.00069 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13980 0.00000 0.00001 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.667805D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927801 6.677436 2 9 0 -2.006628 10.812485 2.835633 3 9 0 2.412463 9.468897 0.000251 4 8 0 1.072987 8.393371 4.471654 5 7 0 1.117160 11.170017 5.084230 6 7 0 2.152203 10.906892 5.913894 7 7 0 2.698879 12.551779 4.461758 8 7 0 -0.511448 7.358164 6.486294 9 7 0 3.789852 4.281646 11.978388 10 6 0 3.071521 11.760037 5.502121 11 6 0 1.463230 12.145988 4.227228 12 6 0 -0.104844 10.396201 5.145464 13 6 0 -0.064431 9.169037 4.193646 14 6 0 -1.365225 8.319581 4.372319 15 6 0 -1.373938 7.104408 3.433655 16 6 0 -1.499469 7.859401 5.800504 17 6 0 -2.209292 7.235646 8.040649 18 6 0 -0.890995 7.007028 7.765388 19 6 0 2.997844 4.743993 11.268280 20 6 0 0.109626 6.428809 8.681400 21 6 0 -0.108424 6.398261 10.064238 22 6 0 0.832808 5.843376 10.916338 23 6 0 2.017470 5.315928 10.389528 24 6 0 2.251212 5.348666 9.010426 25 6 0 1.300510 5.902382 8.167286 26 6 0 0.062691 9.652303 2.751554 27 6 0 1.188221 9.325192 1.997414 28 6 0 1.313620 9.799318 0.701827 29 6 0 0.353441 10.599962 0.105930 30 6 0 -0.775105 10.932444 0.846899 31 6 0 -0.898905 10.457727 2.141366 32 1 0 4.042836 11.817474 5.972726 33 1 0 0.793219 12.525500 3.469280 34 1 0 0.904159 7.946029 5.320560 35 1 0 -2.219753 8.957259 4.136010 36 1 0 -2.757820 7.022041 8.945865 37 1 0 -1.011584 6.825363 10.485897 38 1 0 0.658220 5.825204 11.985890 39 1 0 3.169883 4.940126 8.605265 40 1 0 1.475289 5.924018 7.098125 41 1 0 1.961412 8.705048 2.430462 42 1 0 0.486008 10.953414 -0.909321 43 1 0 -1.558329 11.555773 0.432481 44 1 0 -0.946299 11.045109 4.901006 45 1 0 -0.210010 10.061545 6.177803 46 1 0 -0.494892 6.482303 3.614786 47 1 0 -2.270657 6.503220 3.600035 48 1 0 -1.365164 7.426840 2.390089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649065 4.244138 4.790031 0.000000 5 N 5.472020 3.865497 5.515293 2.843759 0.000000 6 N 5.994184 5.174986 6.091530 3.092338 1.352365 7 N 7.660740 5.273634 5.430584 4.464972 2.190564 8 N 2.553177 5.243589 7.421132 2.764211 4.375885 9 N 9.348823 12.642825 13.125568 8.979905 10.105560 10 C 7.269443 5.813399 5.996187 4.048511 2.083814 11 C 6.607107 3.969216 5.092660 3.780763 1.344149 12 C 4.096450 3.020827 5.802581 2.419222 1.447699 13 C 4.035580 2.883964 4.879496 1.404516 2.488617 14 C 2.848936 2.997895 5.891251 2.441350 3.846302 15 C 3.717686 3.808906 5.631688 2.954032 5.045705 16 C 1.733227 4.215255 7.178901 2.944231 4.280184 17 C 1.717992 6.318786 9.539184 4.985119 5.940116 18 C 2.539594 6.326819 8.790392 4.077727 5.343386 19 C 8.191563 11.531734 12.232575 7.950923 9.114452 20 C 3.986053 7.607112 9.481959 4.744421 6.036043 21 C 4.704276 8.679936 10.819775 6.054189 7.005155 22 C 6.078593 9.902134 11.610370 6.934993 7.903635 23 C 6.760583 10.171866 11.195547 6.736761 7.951547 24 C 6.292509 9.279580 9.908863 5.590966 7.112610 25 C 4.975488 7.966981 8.980920 4.462565 6.106293 26 C 5.265282 2.373852 3.622807 2.358887 2.976027 27 C 6.429403 3.622390 2.346930 2.646400 3.596785 28 C 7.599785 4.074761 1.344932 4.030655 4.595962 29 C 7.843675 3.614742 2.351605 4.944323 5.068698 30 C 6.923997 2.342242 3.608237 4.795954 4.646728 31 C 5.600120 1.354588 4.065380 3.685127 3.637626 32 H 8.070191 6.888205 6.621509 4.774694 3.125413 33 H 6.765052 3.342913 4.898870 4.261163 2.133151 34 H 4.126578 4.781643 5.735835 0.974300 3.239647 35 H 2.848932 2.275581 6.230867 3.357494 4.114657 36 H 2.453862 7.229571 10.618048 6.047661 6.865377 37 H 4.432316 8.684113 11.342890 6.555548 7.251592 38 H 6.777271 10.756468 12.649483 7.951809 8.741314 39 H 7.114972 9.724686 9.753447 5.780019 7.444656 40 H 4.914975 7.361365 7.989010 3.627382 5.630677 41 H 6.571626 4.511185 2.587053 2.247866 3.719048 42 H 8.877845 4.500863 2.596601 5.987758 6.030582 43 H 7.363402 2.555109 4.506558 5.765373 5.380132 44 H 4.130612 2.333276 6.146798 3.360591 2.075340 45 H 3.542184 3.868055 6.737265 2.709212 2.045970 46 H 4.208257 4.652193 5.517003 2.616228 5.170361 47 H 3.467202 4.384495 6.609486 3.938572 5.954758 48 H 4.613230 3.474562 4.914447 3.348383 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473941 6.432618 0.000000 9 N 9.129834 11.228759 7.624253 0.000000 10 C 1.320060 1.359439 5.760446 9.918889 0.000000 11 C 2.203381 1.321552 5.650309 11.284570 2.088280 12 C 2.438350 3.602059 3.345568 9.962193 3.475132 13 C 3.300433 4.376152 2.955558 9.967161 4.273123 14 C 4.630652 5.868257 2.474298 10.036534 5.726945 15 C 5.748403 6.878857 3.182277 10.375219 6.761326 16 C 4.757601 6.437140 1.302971 8.885016 6.016472 17 C 6.084716 8.072166 2.305147 7.760259 7.402784 18 C 5.281858 7.385488 1.379650 6.862026 6.589006 19 C 8.207673 10.362415 6.482007 1.159868 9.081789 20 C 5.646631 7.874031 2.463316 5.387439 6.877690 21 C 6.531734 8.782626 3.726328 4.831210 7.724869 22 C 7.239092 9.494551 4.871026 3.508712 8.326611 23 C 7.162984 9.378716 5.079507 2.595294 8.156243 24 C 6.363347 8.530863 4.247542 3.509236 7.354371 25 C 5.554122 7.739563 2.868488 4.831988 6.674705 26 C 3.992549 4.275657 4.420519 11.307968 4.589250 27 C 4.332419 4.331967 5.187304 11.481537 4.664575 28 C 5.394032 4.861282 6.538361 12.795985 5.475167 29 C 6.087873 5.318261 7.208768 13.881113 6.152448 30 C 5.851856 5.268587 6.681898 13.747072 6.095288 31 C 4.872677 4.765849 5.351244 12.525790 5.362366 32 H 2.099313 2.151383 6.394584 9.639537 1.080843 33 H 3.231542 2.148777 6.124205 12.220714 3.147862 34 H 3.267471 5.017119 1.925737 8.129059 4.390566 35 H 5.106461 6.100788 3.316512 10.930672 6.141612 36 H 6.956525 8.969993 3.347933 7.718676 8.263727 37 H 6.897220 9.102177 4.065814 5.634874 8.115465 38 H 8.057585 10.296779 5.827834 3.491382 9.115126 39 H 6.624307 8.679156 4.887652 3.492265 7.493354 40 H 5.166202 7.237044 2.525516 5.645490 6.257339 41 H 4.125387 4.412183 4.937500 10.680476 4.472179 42 H 7.023862 6.024953 8.283469 14.883578 6.960037 43 H 6.650938 5.945664 7.440735 14.656873 6.868660 44 H 3.262784 3.968666 4.036806 10.874966 4.124965 45 H 2.522759 4.196154 2.737572 9.113337 3.756310 46 H 5.645352 6.910576 3.002160 9.651516 6.643478 47 H 6.656423 7.875527 3.486580 10.576481 7.732459 48 H 6.074523 6.860995 4.184787 11.331456 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346208 1.553551 0.000000 14 C 4.760525 2.549248 1.563830 0.000000 15 C 5.839247 3.921326 2.560291 1.535517 0.000000 16 C 5.443125 2.968065 2.521204 1.506485 2.487518 17 C 7.220877 4.774925 4.810183 3.917143 4.683955 18 C 6.668573 4.355288 4.256152 3.668870 4.359659 19 C 10.330585 8.891738 8.888701 8.909292 9.277143 20 C 7.372790 5.318745 5.261091 4.931367 5.495109 21 C 8.341292 6.338602 6.491763 6.137504 6.787105 22 C 9.212196 7.410155 7.553784 7.333971 7.902561 23 C 9.215793 7.603526 7.587471 7.528039 7.942574 24 C 8.348861 6.779863 6.569537 6.589157 6.879296 25 C 7.384656 5.594715 5.322021 5.229795 5.568194 26 C 3.218320 2.512421 1.526216 2.538104 3.003487 27 C 3.606187 3.567814 2.533171 3.629258 3.682299 28 C 4.237651 4.702575 3.806452 4.778948 4.684911 29 C 4.539484 5.064429 4.351044 5.133812 5.126060 30 C 4.231956 4.383431 3.849075 4.427627 4.658730 31 C 3.575014 3.107881 2.562991 3.125104 3.624971 32 H 3.131941 4.461796 5.200864 6.636541 7.615859 33 H 1.080476 2.854824 3.539225 4.812911 5.838328 34 H 4.375796 2.655577 1.924539 2.487731 3.075461 35 H 4.872440 2.749981 2.166468 1.092105 2.154475 36 H 8.144792 5.732913 5.869201 4.953812 5.683870 37 H 8.579318 6.487934 6.781028 6.303459 7.067057 38 H 10.039781 8.262428 8.510142 8.263336 8.882947 39 H 8.602576 7.243122 6.914250 7.064400 7.216368 40 H 6.852379 5.129339 4.619186 4.608390 4.789546 41 H 3.913645 3.807971 2.725462 3.871163 3.833145 42 H 5.362959 6.109011 5.433899 6.185456 6.093906 43 H 4.886540 5.066501 4.698362 5.102210 5.371750 44 H 2.733448 1.090361 2.190364 2.807759 4.226715 45 H 3.308984 1.090311 2.180514 2.762015 4.198777 46 H 6.023840 4.220629 2.781891 2.169545 1.092036 47 H 6.795301 4.715337 3.510896 2.171497 1.092344 48 H 5.800452 4.242358 2.824885 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734868 6.613638 5.702162 0.000000 20 C 3.596574 2.537504 1.474672 4.227571 0.000000 21 C 4.716924 3.034760 2.503542 3.719574 1.400257 22 C 5.972909 4.411618 3.775456 2.453546 2.420883 23 C 6.316428 5.202698 4.266743 1.435426 2.792145 24 C 5.538502 4.939358 3.764804 2.453772 2.421024 25 C 4.155895 3.756638 2.486856 3.720078 1.399872 26 C 3.866644 6.243130 5.748524 10.258716 6.749533 27 C 4.882183 7.240856 6.554888 10.498147 7.363971 28 C 6.137854 8.534731 7.908925 11.833970 8.745485 29 C 6.585751 8.991440 8.551321 12.879569 9.539216 30 C 5.874222 8.214210 7.955364 12.693985 9.079916 31 C 4.527832 6.848391 6.598258 11.451287 7.747345 32 H 6.812720 8.022379 7.120163 8.897699 7.200331 33 H 5.697675 7.608879 7.193515 11.235508 8.050039 34 H 2.452606 4.194890 3.175135 7.071911 3.772066 35 H 2.120057 4.267350 4.329132 9.790006 5.699091 36 H 3.489687 1.079781 2.208798 6.611414 2.940088 37 H 4.822881 2.753557 2.729233 4.584729 2.161152 38 H 6.859489 5.077095 4.648593 2.675411 3.403667 39 H 6.179943 5.875689 4.633379 2.675765 3.403989 40 H 3.778718 4.023040 2.686531 4.593564 2.150955 41 H 4.904079 7.143396 6.283385 9.740184 6.905403 42 H 7.650933 10.059245 9.629158 13.898209 10.611109 43 H 6.517844 8.773339 8.654937 13.585787 9.854567 44 H 3.356163 5.095540 4.951146 9.787876 6.059421 45 H 2.579631 3.931034 3.509165 8.029922 4.423453 46 H 2.771811 4.805722 4.202349 8.590513 5.102831 47 H 2.697410 4.501030 4.416725 9.468578 5.611734 48 H 3.440359 5.716462 5.412478 10.249672 6.538475 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399153 0.000000 25 C 2.414419 2.789179 2.407556 1.386118 0.000000 26 C 8.005836 9.042384 8.997997 7.904707 6.702555 27 C 8.678817 9.581053 9.337528 8.131731 7.056596 28 C 10.062014 10.964346 10.698025 9.472074 8.421362 29 C 10.818295 11.820314 11.680856 10.510361 9.378147 30 C 10.293814 11.396385 11.419523 10.343130 9.121280 31 C 8.937339 10.064353 10.147685 9.121937 7.867674 32 H 7.958725 8.392463 8.116672 7.367701 6.879299 33 H 9.047071 10.005550 10.068096 9.183517 8.135987 34 H 5.091502 5.978208 5.818190 4.709136 3.526674 35 H 6.793384 8.061467 8.385693 7.534680 6.162443 36 H 2.942645 4.261998 5.272417 5.281549 4.281339 37 H 1.084394 2.133391 3.385683 3.873434 3.402004 38 H 2.146832 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083982 2.147631 40 H 3.395715 3.872730 3.390733 2.142425 1.083568 41 H 8.238933 9.026240 8.650781 7.392240 6.418946 42 H 11.896292 12.887163 12.719694 11.529550 10.419267 43 H 11.021474 12.176218 12.282703 11.252641 9.998049 44 H 6.996728 8.149078 8.469435 7.717569 6.493410 45 H 5.341755 6.429163 6.724670 6.024334 4.851633 46 H 6.461568 7.448737 7.319121 6.159477 4.927984 47 H 6.817051 7.974659 8.117568 7.145112 5.828723 48 H 7.844101 8.946248 8.938075 7.824694 6.542612 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428910 1.384943 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559268 5.492121 6.269286 7.036566 7.090129 33 H 3.050256 3.544627 3.919397 3.900413 3.445917 34 H 3.196753 3.609167 4.993499 5.876990 5.634913 35 H 2.758506 4.040205 4.998739 5.055822 4.099586 36 H 7.296784 8.316052 9.604897 10.031247 9.209542 37 H 8.304560 9.118259 10.487088 11.128998 10.480187 38 H 10.013706 10.597192 11.981369 12.807211 12.337562 39 H 8.131739 8.174319 9.461595 10.592676 10.567073 40 H 5.898153 6.137397 7.480421 8.486093 8.320241 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908208 3.404896 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993136 4.928725 4.988008 4.059283 45 H 3.461361 4.469107 5.690036 6.121683 5.431052 46 H 3.332411 3.678421 4.770600 5.476025 5.248187 47 H 4.010132 4.742970 5.666649 5.989821 5.425354 48 H 2.668729 3.205887 3.956610 4.270795 3.875418 31 32 33 34 35 31 C 0.000000 32 H 6.399143 0.000000 33 H 2.983676 4.162758 0.000000 34 H 4.434742 5.026400 4.940758 0.000000 35 H 2.823942 7.125614 4.717507 3.490640 0.000000 36 H 7.846064 8.836553 8.537618 5.235139 5.212417 37 H 9.101537 8.416475 9.218557 5.621981 6.806301 38 H 10.990886 9.138987 10.837197 6.998929 8.928221 39 H 9.422364 7.415539 9.463866 4.995823 8.072160 40 H 7.124659 6.526227 7.563947 2.752172 5.623878 41 H 3.367027 5.154333 4.127913 3.169631 4.522681 42 H 3.386795 7.794882 4.662401 6.930414 6.063096 43 H 2.135611 7.882629 3.961350 6.556479 4.572295 44 H 2.821857 5.161066 2.695797 3.633802 2.562425 45 H 4.113922 4.605654 3.796530 2.540008 3.070412 46 H 4.258895 7.390190 6.180665 2.647547 3.061409 47 H 4.432556 8.586685 6.758128 3.888620 2.512403 48 H 3.076612 7.833225 5.640887 3.742598 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726891 2.457344 0.000000 39 H 6.291903 4.957374 4.303538 0.000000 40 H 4.747526 4.298134 4.956573 2.472077 0.000000 41 H 8.219132 8.789878 10.064692 7.332341 5.455045 42 H 11.095170 12.212067 13.878569 11.571092 9.507507 43 H 9.719630 11.124158 13.085632 11.528971 9.238523 44 H 5.985614 7.000110 8.945249 8.242288 6.075935 45 H 4.836537 5.447483 7.241153 6.598877 4.561398 46 H 5.816577 6.899046 8.475662 6.380734 4.040661 47 H 5.392996 7.007435 8.908457 7.556128 5.157928 48 H 6.714279 8.125817 9.936736 8.085716 5.700196 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984965 4.539060 0.000000 45 H 4.538471 7.176851 6.087643 1.771928 0.000000 46 H 3.518045 6.435879 6.082603 4.762072 4.411483 47 H 4.911859 6.909249 6.005756 4.906650 4.853126 48 H 3.563923 5.172008 4.573580 4.424028 4.756345 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319010 0.0729720 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4730441404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4305876861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000109 0.000036 -0.000027 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3656 3653. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3656 3653. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001553 0.000000869 2 9 0.000000647 0.000001609 0.000001223 3 9 -0.000001331 -0.000000670 -0.000000895 4 8 -0.000000653 -0.000000773 0.000001000 5 7 0.000002244 -0.000000628 0.000000269 6 7 0.000001427 -0.000001244 0.000000706 7 7 0.000002192 -0.000000433 0.000000029 8 7 -0.000000641 0.000001067 -0.000001274 9 7 0.000000486 -0.000003225 -0.000002202 10 6 0.000001275 -0.000002167 -0.000001913 11 6 0.000002346 -0.000000347 -0.000000290 12 6 0.000000868 0.000000056 0.000000490 13 6 -0.000000624 0.000000049 0.000000087 14 6 -0.000000097 0.000001435 0.000001455 15 6 -0.000001748 0.000001392 0.000000170 16 6 0.000000183 0.000001681 0.000000774 17 6 0.000000301 0.000001612 0.000001092 18 6 -0.000000431 0.000000072 0.000000941 19 6 -0.000001748 -0.000001761 -0.000001867 20 6 -0.000000267 -0.000000419 -0.000000248 21 6 0.000000490 -0.000000379 0.000000707 22 6 0.000000653 -0.000001074 -0.000000633 23 6 0.000000739 -0.000002289 -0.000001066 24 6 -0.000000675 -0.000001747 -0.000001150 25 6 0.000000272 -0.000001608 -0.000000809 26 6 -0.000000558 0.000000848 0.000000248 27 6 -0.000000672 -0.000000074 -0.000000087 28 6 -0.000001239 0.000000020 -0.000000191 29 6 -0.000000677 0.000000885 0.000000107 30 6 -0.000000614 0.000001311 0.000001122 31 6 -0.000000156 0.000000923 0.000000561 32 1 0.000002228 -0.000002611 -0.000001186 33 1 0.000001818 0.000000003 0.000000442 34 1 -0.000000263 -0.000000193 -0.000000944 35 1 -0.000000285 0.000001961 0.000001055 36 1 0.000000344 0.000001522 0.000001108 37 1 0.000000887 0.000000253 0.000000415 38 1 0.000000683 -0.000001055 -0.000000486 39 1 -0.000001022 -0.000002052 -0.000001791 40 1 -0.000000819 -0.000000888 -0.000000909 41 1 -0.000001209 -0.000000566 -0.000000760 42 1 -0.000001052 0.000000796 0.000000134 43 1 -0.000000106 0.000001913 0.000001107 44 1 0.000001523 0.000000875 0.000000940 45 1 0.000001064 0.000000187 0.000000419 46 1 -0.000002075 0.000000850 0.000000147 47 1 -0.000001866 0.000001940 0.000000695 48 1 -0.000001962 0.000001390 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001306 RMS 0.000000275 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= -1.71D-09 DEPred=-1.67D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00295 0.00359 0.00433 0.00513 Eigenvalues --- 0.00846 0.00918 0.01038 0.01323 0.01467 Eigenvalues --- 0.01786 0.01827 0.01889 0.02031 0.02041 Eigenvalues --- 0.02077 0.02135 0.02154 0.02173 0.02196 Eigenvalues --- 0.02213 0.02236 0.02244 0.02324 0.02393 Eigenvalues --- 0.02416 0.02460 0.02505 0.02583 0.02751 Eigenvalues --- 0.02835 0.03032 0.04109 0.04407 0.04714 Eigenvalues --- 0.04937 0.04999 0.05408 0.05501 0.05694 Eigenvalues --- 0.05851 0.06046 0.06650 0.07126 0.07372 Eigenvalues --- 0.08357 0.08736 0.09090 0.09347 0.11492 Eigenvalues --- 0.12545 0.13706 0.14190 0.14345 0.14659 Eigenvalues --- 0.15263 0.15581 0.15724 0.15779 0.15856 Eigenvalues --- 0.15942 0.16015 0.16070 0.16596 0.17148 Eigenvalues --- 0.18407 0.19452 0.19864 0.20455 0.20823 Eigenvalues --- 0.21134 0.22003 0.22085 0.22499 0.22637 Eigenvalues --- 0.23213 0.23691 0.23834 0.24605 0.24840 Eigenvalues --- 0.24878 0.25483 0.26678 0.26957 0.27637 Eigenvalues --- 0.28481 0.29805 0.30473 0.30784 0.31975 Eigenvalues --- 0.32211 0.32793 0.33754 0.34351 0.34399 Eigenvalues --- 0.34654 0.34895 0.35074 0.35382 0.35403 Eigenvalues --- 0.35454 0.35514 0.35588 0.35621 0.35666 Eigenvalues --- 0.35915 0.36096 0.36523 0.37275 0.37756 Eigenvalues --- 0.38311 0.39490 0.39999 0.40918 0.41832 Eigenvalues --- 0.42666 0.43351 0.44165 0.44473 0.44998 Eigenvalues --- 0.45667 0.46206 0.46915 0.47524 0.48116 Eigenvalues --- 0.48467 0.49135 0.49304 0.50469 0.50797 Eigenvalues --- 0.51660 0.52523 0.52817 0.55920 0.59651 Eigenvalues --- 0.61441 0.65970 1.27604 Eigenvalue 1 is 9.61D-10 Eigenvector: D54 D56 D55 D5 D7 1 -0.26665 -0.26294 -0.25618 0.23270 0.21803 D6 D57 D60 D59 D62 1 0.20405 -0.20118 -0.20105 -0.19746 -0.19733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-3.66213483D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13423 0.01837 0.01527 0.42073 0.41140 Iteration 1 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 -0.00001 0.00000 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00001 0.00001 2.64611 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00001 1.56335 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00001 0.00000 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 0.00000 1.95448 A16 1.90056 0.00000 0.00000 0.00001 0.00000 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 -0.00001 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00001 0.00000 1.89707 A21 1.91350 0.00000 0.00000 0.00000 0.00000 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-0.00875 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.057008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927853 6.677458 2 9 0 -2.006617 10.812478 2.835614 3 9 0 2.412498 9.468901 0.000270 4 8 0 1.072992 8.393383 4.471667 5 7 0 1.117137 11.170042 5.084221 6 7 0 2.152194 10.906917 5.913863 7 7 0 2.698837 12.551825 4.461736 8 7 0 -0.511455 7.358174 6.486318 9 7 0 3.789893 4.281640 11.978345 10 6 0 3.071502 11.760067 5.502076 11 6 0 1.463188 12.146027 4.227222 12 6 0 -0.104855 10.396213 5.145466 13 6 0 -0.064426 9.169041 4.193653 14 6 0 -1.365215 8.319578 4.372334 15 6 0 -1.373914 7.104404 3.433673 16 6 0 -1.499470 7.859414 5.800521 17 6 0 -2.209299 7.235710 8.040686 18 6 0 -0.891012 7.007044 7.765416 19 6 0 2.997855 4.743956 11.268252 20 6 0 0.109609 6.428795 8.681412 21 6 0 -0.108431 6.398230 10.064256 22 6 0 0.832808 5.843333 10.916340 23 6 0 2.017465 5.315880 10.389512 24 6 0 2.251188 5.348625 9.010406 25 6 0 1.300481 5.902358 8.167280 26 6 0 0.062704 9.652296 2.751555 27 6 0 1.188244 9.325196 1.997426 28 6 0 1.313647 9.799312 0.701833 29 6 0 0.353462 10.599939 0.105924 30 6 0 -0.775093 10.932415 0.846884 31 6 0 -0.898897 10.457704 2.141349 32 1 0 4.042832 11.817492 5.972651 33 1 0 0.793159 12.525546 3.469295 34 1 0 0.904173 7.946067 5.320585 35 1 0 -2.219741 8.957252 4.136015 36 1 0 -2.757841 7.022119 8.945897 37 1 0 -1.011582 6.825334 10.485930 38 1 0 0.658234 5.825158 11.985895 39 1 0 3.169854 4.940091 8.605226 40 1 0 1.475250 5.923996 7.098118 41 1 0 1.961440 8.705066 2.430484 42 1 0 0.486030 10.953387 -0.909328 43 1 0 -1.558316 11.555738 0.432455 44 1 0 -0.946317 11.045104 4.900998 45 1 0 -0.210018 10.061564 6.177805 46 1 0 -0.494884 6.482286 3.614843 47 1 0 -2.270648 6.503228 3.600017 48 1 0 -1.365094 7.426829 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.728007 5.419682 0.000000 4 O 4.649064 4.244135 4.790032 0.000000 5 N 5.471991 3.865479 5.515288 2.843767 0.000000 6 N 5.994164 5.174963 6.091488 3.092323 1.352362 7 N 7.660714 5.273604 5.430570 4.464988 2.190568 8 N 2.553173 5.243602 7.421152 2.764227 4.375903 9 N 9.348834 12.642820 13.125516 8.979877 10.105575 10 C 7.269422 5.813367 5.996132 4.048499 2.083812 11 C 6.607077 3.969191 5.092673 3.780786 1.344152 12 C 4.096421 3.020826 5.802587 2.419227 1.447698 13 C 4.035574 2.883965 4.879501 1.404514 2.488616 14 C 2.848936 2.997908 5.891265 2.441346 3.846297 15 C 3.717709 3.808910 5.631697 2.954023 5.045697 16 C 1.733225 4.215264 7.178917 2.944238 4.280184 17 C 1.717993 6.318791 9.539205 4.985131 5.940104 18 C 2.539590 6.326836 8.790416 4.077748 5.343410 19 C 8.191572 11.531742 12.232545 7.950910 9.114489 20 C 3.986055 7.607131 9.481971 4.744435 6.036085 21 C 4.704293 8.679975 10.819793 6.054209 7.005210 22 C 6.078608 9.902165 11.610373 6.935002 7.903689 23 C 6.760593 10.171883 11.195534 6.736760 7.951599 24 C 6.292506 9.279582 9.908846 5.590960 7.112657 25 C 4.975481 7.966984 8.980916 4.462567 6.106338 26 C 5.265282 2.373853 3.622808 2.358883 2.976023 27 C 6.429410 3.622389 2.346930 2.646399 3.596778 28 C 7.599795 4.074761 1.344930 4.030658 4.595959 29 C 7.843680 3.614741 2.351604 4.944323 5.068694 30 C 6.923995 2.342239 3.608236 4.795953 4.646723 31 C 5.600118 1.354589 4.065377 3.685126 3.637624 32 H 8.070174 6.888170 6.621420 4.774665 3.125410 33 H 6.765014 3.342888 4.898926 4.261201 2.133152 34 H 4.126584 4.781641 5.735836 0.974296 3.239636 35 H 2.848927 2.275593 6.230875 3.357485 4.114644 36 H 2.453859 7.229572 10.618069 6.047675 6.865367 37 H 4.432343 8.684166 11.342920 6.555576 7.251648 38 H 6.777292 10.756506 12.649487 7.951819 8.741366 39 H 7.114961 9.724669 9.753408 5.779996 7.444690 40 H 4.914962 7.361358 7.989007 3.627385 5.630722 41 H 6.571639 4.511186 2.587052 2.247869 3.719042 42 H 8.877850 4.500860 2.596603 5.987759 6.030578 43 H 7.363402 2.555110 4.506555 5.765372 5.380125 44 H 4.130571 2.333272 6.146803 3.360590 2.075338 45 H 3.542156 3.868059 6.737268 2.709216 2.045970 46 H 4.208255 4.652214 5.517053 2.616233 5.170372 47 H 3.467255 4.384479 6.609482 3.938577 5.954755 48 H 4.613264 3.474571 4.914425 3.348341 5.237497 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473959 6.432645 0.000000 9 N 9.129858 11.228793 7.624238 0.000000 10 C 1.320061 1.359437 5.760467 9.918922 0.000000 11 C 2.203379 1.321551 5.650334 11.284593 2.088275 12 C 2.438345 3.602061 3.345578 9.962194 3.475128 13 C 3.300415 4.376154 2.955570 9.967141 4.273106 14 C 4.630637 5.868256 2.474294 10.036507 5.726931 15 C 5.748381 6.878853 3.182276 10.375178 6.761303 16 C 4.757601 6.437146 1.302971 8.885006 6.016473 17 C 6.084715 8.072160 2.305153 7.760283 7.402784 18 C 5.281891 7.385522 1.379655 6.862031 6.589041 19 C 8.207723 10.362475 6.481996 1.159868 9.081851 20 C 5.646686 7.874089 2.463311 5.387442 6.877751 21 C 6.531803 8.782695 3.726333 4.831213 7.724944 22 C 7.239161 9.494623 4.871025 3.508716 8.326689 23 C 7.163050 9.378790 5.079500 2.595292 8.156321 24 C 6.363410 8.530937 4.247529 3.509235 7.354446 25 C 5.554180 7.739630 2.868474 4.831988 6.674772 26 C 3.992522 4.275651 4.420533 11.307941 4.589219 27 C 4.332380 4.331957 5.187322 11.481497 4.664529 28 C 5.393997 4.861270 6.538380 12.795945 5.475121 29 C 6.087842 5.318246 7.208783 13.881078 6.152406 30 C 5.851832 5.268571 6.681911 13.747048 6.095254 31 C 4.872659 4.765839 5.351257 12.525773 5.362341 32 H 2.099313 2.151379 6.394599 9.639575 1.080842 33 H 3.231540 2.148776 6.124229 12.220734 3.147857 34 H 3.267441 5.017116 1.925761 8.129033 4.390542 35 H 5.106443 6.100776 3.316507 10.930654 6.141592 36 H 6.956531 8.969988 3.347941 7.718730 8.263734 37 H 6.897289 9.102243 4.065826 5.634878 8.115539 38 H 8.057653 10.296849 5.827834 3.491389 9.115203 39 H 6.624355 8.679220 4.887630 3.492268 7.493416 40 H 5.166257 7.237113 2.525502 5.645486 6.257403 41 H 4.125344 4.412175 4.937522 10.680430 4.472130 42 H 7.023831 6.024935 8.283485 14.883543 6.959993 43 H 6.650917 5.945641 7.440748 14.656856 6.868626 44 H 3.262785 3.968666 4.036806 10.874971 4.124966 45 H 2.522763 4.196157 2.737583 9.113346 3.756314 46 H 5.645342 6.910600 3.002137 9.651441 6.643473 47 H 6.656417 7.875524 3.486607 10.576483 7.732448 48 H 6.074470 6.860960 4.184778 11.331391 6.938638 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346218 1.553555 0.000000 14 C 4.760528 2.549245 1.563830 0.000000 15 C 5.839249 3.921320 2.560284 1.535516 0.000000 16 C 5.443130 2.968063 2.521210 1.506483 2.487524 17 C 7.220864 4.774910 4.810189 3.917148 4.683981 18 C 6.668600 4.355302 4.256169 3.668871 4.359665 19 C 10.330632 8.891756 8.888695 8.909272 9.277106 20 C 7.372837 5.318771 5.261105 4.931361 5.495094 21 C 8.341351 6.338642 6.491789 6.137512 6.787103 22 C 9.212255 7.410191 7.553800 7.333970 7.902546 23 C 9.215853 7.603555 7.587477 7.528025 7.942542 24 C 8.348920 6.779885 6.569533 6.589130 6.879250 25 C 7.384709 5.594736 5.322021 5.229771 5.568155 26 C 3.218330 2.512428 1.526218 2.538112 3.003482 27 C 3.606199 3.567820 2.533175 3.629271 3.682306 28 C 4.237664 4.702585 3.806459 4.778963 4.684918 29 C 4.539491 5.064439 4.351049 5.133825 5.126061 30 C 4.231955 4.383439 3.849077 4.427636 4.658726 31 C 3.575017 3.107893 2.562994 3.125112 3.624964 32 H 3.131936 4.461791 5.200836 6.636519 7.615822 33 H 1.080476 2.854827 3.539247 4.812922 5.838344 34 H 4.375798 2.655565 1.924533 2.487732 3.075470 35 H 4.872430 2.749972 2.166462 1.092103 2.154473 36 H 8.144778 5.732898 5.869206 4.953815 5.683893 37 H 8.579376 6.487980 6.781063 6.303481 7.067071 38 H 10.039838 8.262465 8.510161 8.263340 8.882939 39 H 8.602624 7.243129 6.914229 7.064358 7.216304 40 H 6.852434 5.129358 4.619182 4.608357 4.789495 41 H 3.913660 3.807976 2.725467 3.871178 3.833157 42 H 5.362963 6.109020 5.433904 6.185469 6.093909 43 H 4.886531 5.066510 4.698366 5.102222 5.371749 44 H 2.733445 1.090359 2.190361 2.807749 4.226701 45 H 3.308985 1.090309 2.180517 2.762013 4.198775 46 H 6.023871 4.220635 2.781900 2.169542 1.092038 47 H 6.795300 4.715337 3.510894 2.171500 1.092344 48 H 5.800431 4.242340 2.824858 2.173990 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431297 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734862 6.613657 5.702167 0.000000 20 C 3.596573 2.537513 1.474674 4.227574 0.000000 21 C 4.716936 3.034774 2.503548 3.719575 1.400262 22 C 5.972915 4.411634 3.775461 2.453548 2.420886 23 C 6.316426 5.202717 4.266750 1.435424 2.792150 24 C 5.538489 4.939371 3.764807 2.453773 2.421026 25 C 4.155881 3.756649 2.486859 3.720080 1.399873 26 C 3.866652 6.243139 5.748542 10.258705 6.749545 27 C 4.882197 7.240873 6.554910 10.498127 7.363984 28 C 6.137870 8.534750 7.908950 11.833950 8.745500 29 C 6.585763 8.991453 8.551341 12.879554 9.539230 30 C 5.874230 8.214217 7.955380 12.693978 9.079930 31 C 4.527840 6.848399 6.598276 11.451285 7.747362 32 H 6.812717 8.022383 7.120199 8.897768 7.200395 33 H 5.697679 7.608859 7.193536 11.235549 8.050080 34 H 2.452620 4.194909 3.175162 7.071899 3.772083 35 H 2.120052 4.267350 4.329132 9.789993 5.699088 36 H 3.489692 1.079781 2.208803 6.611459 2.940111 37 H 4.822905 2.753571 2.729240 4.584729 2.161156 38 H 6.859500 5.077113 4.648598 2.675413 3.403671 39 H 6.179919 5.875700 4.633379 2.675772 3.403989 40 H 3.778698 4.023049 2.686536 4.593564 2.150957 41 H 4.904098 7.143419 6.283412 9.740158 6.905417 42 H 7.650945 10.059258 9.629178 13.898192 10.611123 43 H 6.517853 8.773347 8.654955 13.585786 9.854584 44 H 3.356150 5.095513 4.951150 9.787895 6.059441 45 H 2.579630 3.931018 3.509182 8.029947 4.423485 46 H 2.771798 4.805721 4.202326 8.590441 5.102783 47 H 2.697438 4.501092 4.416760 9.468579 5.611750 48 H 3.440366 5.716491 5.412479 10.249615 6.538452 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399702 0.000000 24 C 2.789278 2.426752 1.399154 0.000000 25 C 2.414424 2.789182 2.407558 1.386118 0.000000 26 C 8.005862 9.042399 8.997999 7.904698 6.702552 27 C 8.678839 9.581062 9.337523 8.131719 7.056594 28 C 10.062039 10.964357 10.698021 9.472063 8.421361 29 C 10.818322 11.820329 11.680855 10.510350 9.378144 30 C 10.293844 11.396406 11.419528 10.343122 9.121277 31 C 8.937372 10.064377 10.147695 9.121933 7.867673 32 H 7.958808 8.392550 8.116756 7.367779 6.879367 33 H 9.047120 10.005600 10.068149 9.183570 8.136035 34 H 5.091521 5.978216 5.818189 4.709133 3.526681 35 H 6.793399 8.061474 8.385687 7.534659 6.162422 36 H 2.942675 4.262036 5.272460 5.281583 4.281365 37 H 1.084393 2.133391 3.385687 3.873436 3.402008 38 H 2.146831 1.083861 2.157617 3.408537 3.873017 39 H 3.873253 3.408647 2.157056 1.083982 2.147628 40 H 3.395720 3.872732 3.390734 2.142423 1.083568 41 H 8.238952 9.026244 8.650771 7.392227 6.418946 42 H 11.896319 12.887178 12.719693 11.529539 10.419263 43 H 11.021509 12.176244 12.282713 11.252636 9.998048 44 H 6.996766 8.149114 8.469464 7.717587 6.493423 45 H 5.341801 6.429205 6.724706 6.024363 4.851661 46 H 6.461528 7.448684 7.319054 6.159399 4.927914 47 H 6.817081 7.974678 8.117571 7.145098 5.828714 48 H 7.844093 8.946223 8.938026 7.824628 6.542557 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825232 2.428911 1.384943 0.000000 30 C 2.443027 2.785963 2.380714 1.390395 0.000000 31 C 1.394887 2.378958 2.720484 2.394074 1.384312 32 H 5.559223 5.492051 6.269212 7.036503 7.090082 33 H 3.050293 3.544676 3.919452 3.900456 3.445943 34 H 3.196748 3.609166 4.993501 5.876990 5.634910 35 H 2.758508 4.040211 4.998750 5.055831 4.099593 36 H 7.296792 8.316068 9.604915 10.031257 9.209545 37 H 8.304598 9.118292 10.487125 11.129039 10.480232 38 H 10.013724 10.597202 11.981382 12.807230 12.337588 39 H 8.131710 8.174286 9.461561 10.592642 10.567044 40 H 5.898145 6.137393 7.480418 8.486085 8.320231 41 H 2.146050 1.081635 2.145984 3.402899 3.867492 42 H 3.908211 3.404898 2.147715 1.083161 2.162210 43 H 3.410136 3.868856 3.377243 2.162191 1.083384 44 H 2.752843 3.993139 4.928734 4.988018 4.059293 45 H 3.461368 4.469110 5.690044 6.121691 5.431060 46 H 3.332437 3.678464 4.770647 5.476064 5.248216 47 H 4.010118 4.742967 5.666640 5.989798 5.425323 48 H 2.668699 3.205858 3.956588 4.270779 3.875406 31 32 33 34 35 31 C 0.000000 32 H 6.399108 0.000000 33 H 2.983700 4.162753 0.000000 34 H 4.434740 5.026361 4.940772 0.000000 35 H 2.823947 7.125590 4.717500 3.490636 0.000000 36 H 7.846068 8.836568 8.537592 5.235161 5.212414 37 H 9.101584 8.416557 9.218605 5.622006 6.806331 38 H 10.990915 9.139074 10.837245 6.998936 8.928235 39 H 9.422339 7.415604 9.463910 4.995805 8.072122 40 H 7.124650 6.526289 7.563998 2.752185 5.623847 41 H 3.367026 5.154254 4.127963 3.169633 4.522689 42 H 3.386792 7.794816 4.662441 6.930414 6.063105 43 H 2.135611 7.882585 3.961358 6.556478 4.572305 44 H 2.821869 5.161069 2.695785 3.633786 2.562408 45 H 4.113934 4.605660 3.796525 2.539996 3.070407 46 H 4.258915 7.390166 6.180715 2.647559 3.061406 47 H 4.432527 8.586665 6.758130 3.888653 2.512393 48 H 3.076592 7.833148 5.640888 3.742577 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726931 2.457343 0.000000 39 H 6.291936 4.957377 4.303545 0.000000 40 H 4.747549 4.298140 4.956576 2.472069 0.000000 41 H 8.219156 8.789907 10.064695 7.332307 5.455047 42 H 11.095181 12.212108 13.878587 11.571058 9.507499 43 H 9.719633 11.124208 13.085665 11.528945 9.238513 44 H 5.985586 7.000157 8.945289 8.242291 6.075943 45 H 4.836523 5.447534 7.241195 6.598893 4.561422 46 H 5.816573 6.899021 8.475613 6.380642 4.040585 47 H 5.393054 7.007481 8.908483 7.556095 5.157904 48 H 6.714308 8.125831 9.936718 8.085625 5.700127 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518444 0.000000 44 H 4.475966 5.984974 4.539071 0.000000 45 H 4.538472 7.176858 6.087653 1.771927 0.000000 46 H 3.518095 6.435920 6.082632 4.762069 4.411480 47 H 4.911871 6.909225 6.005725 4.906632 4.853137 48 H 3.563895 5.171996 4.573579 4.424010 4.756332 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319004 0.0729718 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4716874225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4292309867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000025 0.000008 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001928 0.000002912 0.000001151 2 9 0.000000529 0.000000294 0.000000715 3 9 0.000000008 -0.000001121 -0.000001684 4 8 0.000001177 0.000000536 -0.000000575 5 7 0.000002405 0.000002831 -0.000001482 6 7 0.000004713 -0.000001668 0.000000146 7 7 0.000001239 -0.000002382 -0.000001266 8 7 -0.000002127 -0.000001872 0.000000797 9 7 -0.000000693 -0.000003837 -0.000002391 10 6 0.000002611 -0.000002804 0.000001153 11 6 -0.000000506 -0.000000935 0.000000425 12 6 0.000002207 -0.000001290 -0.000002870 13 6 -0.000001446 0.000001165 0.000001221 14 6 -0.000000870 0.000002853 -0.000002048 15 6 -0.000000982 -0.000000675 0.000001856 16 6 0.000001884 0.000001537 0.000002174 17 6 0.000000219 -0.000000698 -0.000001703 18 6 0.000003853 0.000002560 -0.000000914 19 6 0.000000543 -0.000001351 -0.000001534 20 6 -0.000001379 -0.000000535 0.000003133 21 6 0.000002213 -0.000000201 -0.000003140 22 6 0.000003042 -0.000002455 -0.000001501 23 6 -0.000003173 -0.000000299 -0.000001817 24 6 -0.000000290 -0.000001202 0.000000089 25 6 -0.000001323 -0.000001599 0.000000430 26 6 -0.000001986 0.000001854 0.000000038 27 6 -0.000000248 -0.000000575 -0.000001388 28 6 -0.000002820 -0.000000017 0.000002702 29 6 -0.000001239 0.000000904 0.000000093 30 6 0.000000283 0.000001395 -0.000000890 31 6 -0.000000225 0.000002285 0.000004259 32 1 0.000002200 -0.000002109 -0.000000383 33 1 0.000001773 -0.000000070 0.000000142 34 1 -0.000000603 -0.000002520 0.000001836 35 1 -0.000001403 0.000002563 0.000000565 36 1 0.000001032 0.000001562 0.000001544 37 1 0.000000423 0.000000489 0.000000401 38 1 0.000000798 -0.000001252 -0.000000774 39 1 -0.000001230 -0.000002601 -0.000001237 40 1 -0.000000933 -0.000000364 -0.000001315 41 1 -0.000001319 -0.000000513 -0.000000841 42 1 -0.000000825 0.000000721 0.000000034 43 1 -0.000000195 0.000001695 0.000001512 44 1 0.000000370 0.000001962 0.000000920 45 1 0.000000999 -0.000000272 0.000001444 46 1 -0.000002771 0.000001254 -0.000000557 47 1 -0.000002092 0.000001979 0.000001196 48 1 -0.000001917 0.000001867 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003380 RMS 0.000000813 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= 2.96D-10 DEPred=-9.06D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00228 0.00361 0.00432 0.00512 Eigenvalues --- 0.00778 0.00942 0.01099 0.01401 0.01575 Eigenvalues --- 0.01729 0.01855 0.01984 0.02020 0.02063 Eigenvalues --- 0.02097 0.02153 0.02175 0.02191 0.02207 Eigenvalues --- 0.02211 0.02226 0.02241 0.02304 0.02399 Eigenvalues --- 0.02411 0.02435 0.02518 0.02604 0.02768 Eigenvalues --- 0.02867 0.03514 0.03956 0.04231 0.04531 Eigenvalues --- 0.04856 0.04940 0.05408 0.05505 0.05603 Eigenvalues --- 0.05831 0.05941 0.06525 0.06837 0.07214 Eigenvalues --- 0.08216 0.08547 0.08960 0.09174 0.12093 Eigenvalues --- 0.13289 0.13718 0.14174 0.14503 0.14830 Eigenvalues --- 0.15244 0.15565 0.15777 0.15810 0.15890 Eigenvalues --- 0.15948 0.16003 0.16047 0.16724 0.17640 Eigenvalues --- 0.18236 0.19135 0.19624 0.20753 0.20983 Eigenvalues --- 0.21178 0.22095 0.22242 0.22570 0.22930 Eigenvalues --- 0.23268 0.23657 0.23810 0.24176 0.24701 Eigenvalues --- 0.25086 0.25612 0.26975 0.26994 0.27726 Eigenvalues --- 0.28171 0.29751 0.30566 0.30970 0.31608 Eigenvalues --- 0.32705 0.32808 0.33685 0.34364 0.34509 Eigenvalues --- 0.34631 0.34822 0.35046 0.35386 0.35413 Eigenvalues --- 0.35461 0.35516 0.35599 0.35646 0.35687 Eigenvalues --- 0.35737 0.36090 0.36477 0.37147 0.37429 Eigenvalues --- 0.39229 0.39897 0.40216 0.40508 0.41217 Eigenvalues --- 0.42325 0.43223 0.43897 0.44818 0.45267 Eigenvalues --- 0.45829 0.46888 0.47053 0.47506 0.48099 Eigenvalues --- 0.48538 0.48747 0.48972 0.49677 0.50088 Eigenvalues --- 0.51260 0.52102 0.53549 0.55657 0.60049 Eigenvalues --- 0.61362 0.65460 1.27233 Eigenvalue 1 is 2.47D-08 Eigenvector: D65 D66 D63 D64 D67 1 -0.33177 -0.32349 -0.31380 -0.30553 -0.30340 D68 D30 D31 D32 D36 1 -0.29512 0.15980 0.14884 0.14605 0.13267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-3.26571632D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06858 0.54899 0.03889 0.05473 0.28881 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00001 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00001 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 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-3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.843396D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992923 7.927809 6.677443 2 9 0 -2.006626 10.812474 2.835617 3 9 0 2.412479 9.468876 0.000264 4 8 0 1.072984 8.393375 4.471671 5 7 0 1.117159 11.170027 5.084233 6 7 0 2.152208 10.906894 5.913887 7 7 0 2.698870 12.551799 4.461763 8 7 0 -0.511455 7.358173 6.486299 9 7 0 3.789873 4.281642 11.978354 10 6 0 3.071522 11.760042 5.502112 11 6 0 1.463220 12.146010 4.227240 12 6 0 -0.104845 10.396212 5.145466 13 6 0 -0.064431 9.169043 4.193654 14 6 0 -1.365228 8.319593 4.372327 15 6 0 -1.373945 7.104420 3.433662 16 6 0 -1.499475 7.859414 5.800511 17 6 0 -2.209297 7.235652 8.040655 18 6 0 -0.891002 7.007031 7.765392 19 6 0 2.997852 4.743987 11.268261 20 6 0 0.109621 6.428806 8.681399 21 6 0 -0.108431 6.398241 10.064237 22 6 0 0.832805 5.843352 10.916331 23 6 0 2.017472 5.315920 10.389516 24 6 0 2.251216 5.348676 9.010415 25 6 0 1.300510 5.902394 8.167280 26 6 0 0.062698 9.652300 2.751559 27 6 0 1.188232 9.325187 1.997425 28 6 0 1.313633 9.799301 0.701834 29 6 0 0.353453 10.599935 0.105926 30 6 0 -0.775098 10.932419 0.846888 31 6 0 -0.898900 10.457714 2.141358 32 1 0 4.042843 11.817471 5.972706 33 1 0 0.793202 12.525531 3.469304 34 1 0 0.904147 7.946030 5.320574 35 1 0 -2.219753 8.957275 4.136017 36 1 0 -2.757827 7.022045 8.945870 37 1 0 -1.011593 6.825332 10.485901 38 1 0 0.658215 5.825168 11.985883 39 1 0 3.169891 4.940151 8.605250 40 1 0 1.475292 5.924045 7.098119 41 1 0 1.961422 8.705048 2.430482 42 1 0 0.486022 10.953376 -0.909329 43 1 0 -1.558324 11.555740 0.432461 44 1 0 -0.946298 11.045119 4.901001 45 1 0 -0.210018 10.061560 6.177805 46 1 0 -0.494902 6.482312 3.614795 47 1 0 -2.270667 6.503234 3.600041 48 1 0 -1.365168 7.426850 2.390096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904457 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649063 4.244138 4.790035 0.000000 5 N 5.472026 3.865508 5.515298 2.843762 0.000000 6 N 5.994192 5.174994 6.091516 3.092327 1.352365 7 N 7.660746 5.273642 5.430600 4.464985 2.190564 8 N 2.553176 5.243587 7.421125 2.764202 4.375889 9 N 9.348824 12.642816 13.125519 8.979873 10.105551 10 C 7.269450 5.813405 5.996175 4.048507 2.083813 11 C 6.607112 3.969227 5.092687 3.780780 1.344149 12 C 4.096457 3.020836 5.802584 2.419222 1.447699 13 C 4.035583 2.883964 4.879498 1.404517 2.488619 14 C 2.848938 2.997886 5.891253 2.441351 3.846301 15 C 3.717684 3.808885 5.631686 2.954037 5.045706 16 C 1.733227 4.215253 7.178901 2.944228 4.280186 17 C 1.717993 6.318793 9.539182 4.985112 5.940122 18 C 2.539594 6.326823 8.790386 4.077718 5.343394 19 C 8.191564 11.531730 12.232538 7.950898 9.114450 20 C 3.986054 7.607116 9.481945 4.744408 6.036051 21 C 4.704280 8.679951 10.819766 6.054180 7.005174 22 C 6.078596 9.902145 11.610354 6.934980 7.903651 23 C 6.760585 10.171866 11.195519 6.736741 7.951551 24 C 6.292509 9.279570 9.908828 5.590941 7.112603 25 C 4.975489 7.966973 8.980892 4.462541 6.106288 26 C 5.265288 2.373852 3.622808 2.358889 2.976030 27 C 6.429408 3.622390 2.346930 2.646403 3.596786 28 C 7.599790 4.074760 1.344933 4.030659 4.595967 29 C 7.843681 3.614742 2.351606 4.944326 5.068707 30 C 6.924002 2.342241 3.608237 4.795957 4.646740 31 C 5.600126 1.354588 4.065380 3.685129 3.637636 32 H 8.070200 6.888209 6.621484 4.774683 3.125411 33 H 6.765054 3.342928 4.898922 4.261189 2.133152 34 H 4.126570 4.781643 5.735837 0.974300 3.239659 35 H 2.848936 2.275571 6.230872 3.357494 4.114653 36 H 2.453862 7.229581 10.618047 6.047654 6.865385 37 H 4.432322 8.684137 11.342891 6.555546 7.251619 38 H 6.777274 10.756485 12.649471 7.951799 8.741334 39 H 7.114971 9.724668 9.753399 5.779987 7.444637 40 H 4.914975 7.361346 7.988974 3.627351 5.630660 41 H 6.571630 4.511185 2.587053 2.247870 3.719046 42 H 8.877850 4.500863 2.596602 5.987762 6.030594 43 H 7.363407 2.555109 4.506558 5.765375 5.380146 44 H 4.130622 2.333288 6.146801 3.360591 2.075339 45 H 3.542187 3.868061 6.737268 2.709212 2.045972 46 H 4.208252 4.652174 5.516998 2.616231 5.170364 47 H 3.467200 4.384473 6.609484 3.938575 5.954758 48 H 4.613230 3.474536 4.914446 3.348389 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473944 6.432626 0.000000 9 N 9.129824 11.228754 7.624247 0.000000 10 C 1.320060 1.359438 5.760451 9.918881 0.000000 11 C 2.203381 1.321551 5.650315 11.284563 2.088278 12 C 2.438351 3.602058 3.345570 9.962186 3.475131 13 C 3.300427 4.376158 2.955554 9.967141 4.273119 14 C 4.630647 5.868259 2.474295 10.036522 5.726942 15 C 5.748398 6.878863 3.182274 10.375204 6.761323 16 C 4.757603 6.437144 1.302971 8.885010 6.016474 17 C 6.084727 8.072174 2.305148 7.760264 7.402795 18 C 5.281868 7.385499 1.379651 6.862025 6.589017 19 C 8.207671 10.362419 6.482003 1.159868 9.081791 20 C 5.646642 7.874045 2.463316 5.387437 6.877703 21 C 6.531758 8.782649 3.726331 4.831212 7.724895 22 C 7.239112 9.494572 4.871027 3.508715 8.326635 23 C 7.162989 9.378726 5.079505 2.595293 8.156253 24 C 6.363339 8.530862 4.247539 3.509230 7.354367 25 C 5.554115 7.739564 2.868485 4.831983 6.674702 26 C 3.992540 4.275663 4.420515 11.307942 4.589242 27 C 4.332403 4.331976 5.187298 11.481499 4.664561 28 C 5.394021 4.861296 6.538354 12.795945 5.475157 29 C 6.087869 5.318278 7.208761 13.881079 6.152445 30 C 5.851859 5.268603 6.681893 13.747048 6.095290 31 C 4.872678 4.765860 5.351240 12.525771 5.362367 32 H 2.099312 2.151382 6.394587 9.639529 1.080843 33 H 3.231543 2.148776 6.124212 12.220707 3.147861 34 H 3.267475 5.017140 1.925725 8.129033 4.390576 35 H 5.106455 6.100784 3.316509 10.930663 6.141605 36 H 6.956538 8.970002 3.347934 7.718688 8.263740 37 H 6.897254 9.102209 4.065818 5.634878 8.115501 38 H 8.057612 10.296806 5.827835 3.491391 9.115156 39 H 6.624284 8.679143 4.887647 3.492255 7.493334 40 H 5.166180 7.237033 2.525512 5.645482 6.257320 41 H 4.125365 4.412191 4.937494 10.680432 4.472161 42 H 7.023860 6.024972 8.283463 14.883543 6.960036 43 H 6.650946 5.945680 7.440729 14.656854 6.868666 44 H 3.262788 3.968661 4.036809 10.874965 4.124964 45 H 2.522768 4.196156 2.737578 9.113339 3.756316 46 H 5.645347 6.910586 3.002156 9.651495 6.643477 47 H 6.656420 7.875532 3.486579 10.576472 7.732457 48 H 6.074516 6.860999 4.184784 11.331437 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346218 1.553552 0.000000 14 C 4.760529 2.549246 1.563829 0.000000 15 C 5.839255 3.921324 2.560290 1.535517 0.000000 16 C 5.443128 2.968067 2.521204 1.506485 2.487518 17 C 7.220882 4.774933 4.810184 3.917144 4.683954 18 C 6.668582 4.355296 4.256152 3.668869 4.359656 19 C 10.330586 8.891737 8.888687 8.909283 9.277132 20 C 7.372800 5.318752 5.261088 4.931365 5.495104 21 C 8.341311 6.338619 6.491766 6.137506 6.787101 22 C 9.212213 7.410169 7.553783 7.333970 7.902555 23 C 9.215800 7.603529 7.587462 7.528033 7.942565 24 C 8.348859 6.779858 6.569521 6.589148 6.879287 25 C 7.384655 5.594710 5.322007 5.229787 5.568187 26 C 3.218335 2.512423 1.526217 2.538104 3.003482 27 C 3.606207 3.567815 2.533173 3.629261 3.682300 28 C 4.237676 4.702579 3.806454 4.778948 4.684906 29 C 4.539510 5.064435 4.351046 5.133810 5.126047 30 C 4.231979 4.383438 3.849076 4.427622 4.658712 31 C 3.575032 3.107888 2.562992 3.125099 3.624955 32 H 3.131939 4.461795 5.200855 6.636535 7.615851 33 H 1.080476 2.854822 3.539242 4.812919 5.838343 34 H 4.375817 2.655582 1.924540 2.487728 3.075459 35 H 4.872437 2.749975 2.166467 1.092105 2.154476 36 H 8.144797 5.732921 5.869203 4.953813 5.683868 37 H 8.579345 6.487960 6.781038 6.303465 7.067055 38 H 10.039802 8.262446 8.510144 8.263336 8.882941 39 H 8.602563 7.243107 6.914227 7.064387 7.216358 40 H 6.852368 5.129324 4.619164 4.608378 4.789539 41 H 3.913663 3.807970 2.725463 3.871168 3.833152 42 H 5.362987 6.109018 5.433901 6.185453 6.093892 43 H 4.886562 5.066510 4.698363 5.102203 5.371727 44 H 2.733440 1.090361 2.190364 2.807756 4.226710 45 H 3.308982 1.090311 2.180513 2.762012 4.198777 46 H 6.023852 4.220629 2.781889 2.169544 1.092037 47 H 6.795307 4.715336 3.510896 2.171498 1.092344 48 H 5.800460 4.242356 2.824884 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702161 0.000000 20 C 3.596574 2.537506 1.474672 4.227570 0.000000 21 C 4.716926 3.034762 2.503544 3.719573 1.400258 22 C 5.972910 4.411621 3.775457 2.453546 2.420883 23 C 6.316427 5.202701 4.266744 1.435425 2.792145 24 C 5.538499 4.939361 3.764804 2.453769 2.421024 25 C 4.155892 3.756642 2.486857 3.720075 1.399873 26 C 3.866644 6.243132 5.748523 10.258698 6.749528 27 C 4.882184 7.240856 6.554884 10.498119 7.363961 28 C 6.137853 8.534731 7.908921 11.833941 8.745475 29 C 6.585749 8.991442 8.551319 12.879546 9.539209 30 C 5.874220 8.214214 7.955363 12.693969 9.079913 31 C 4.527830 6.848396 6.598260 11.451275 7.747344 32 H 6.812720 8.022390 7.120174 8.897701 7.200345 33 H 5.697679 7.608882 7.193522 11.235508 8.050048 34 H 2.452599 4.194880 3.175124 7.071892 3.772053 35 H 2.120056 4.267352 4.329133 9.790000 5.699091 36 H 3.489688 1.079781 2.208799 6.611421 2.940091 37 H 4.822887 2.753559 2.729236 4.584728 2.161153 38 H 6.859491 5.077097 4.648593 2.675413 3.403667 39 H 6.179938 5.875692 4.633379 2.675763 3.403989 40 H 3.778714 4.023044 2.686532 4.593561 2.150956 41 H 4.904080 7.143394 6.283379 9.740151 6.905390 42 H 7.650931 10.059246 9.629155 13.898183 10.611102 43 H 6.517841 8.773343 8.654938 13.585775 9.854566 44 H 3.356165 5.095551 4.951156 9.787879 6.059432 45 H 2.579631 3.931041 3.509176 8.029928 4.423466 46 H 2.771810 4.805716 4.202342 8.590497 5.102821 47 H 2.697411 4.501029 4.416723 9.468571 5.611730 48 H 3.440360 5.716461 5.412475 10.249659 6.538470 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005839 9.042381 8.997985 7.904687 6.702537 27 C 8.678813 9.581043 9.337508 8.131703 7.056573 28 C 10.062011 10.964336 10.698003 9.472045 8.421337 29 C 10.818296 11.820310 11.680839 10.510335 9.378125 30 C 10.293821 11.396387 11.419512 10.343110 9.121263 31 C 8.937347 10.064357 10.147678 9.121920 7.867660 32 H 7.958754 8.392489 8.116681 7.367694 6.879294 33 H 9.047087 10.005564 10.068102 9.183516 8.135987 34 H 5.091493 5.978197 5.818173 4.709115 3.526653 35 H 6.793389 8.061469 8.385690 7.534673 6.162437 36 H 2.942648 4.262003 5.272424 5.281557 4.281346 37 H 1.084394 2.133391 3.385683 3.873434 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238924 9.026224 8.650755 7.392208 6.418919 42 H 11.896293 12.887158 12.719676 11.529523 10.419244 43 H 11.021484 12.176223 12.282696 11.252623 9.998033 44 H 6.996750 8.149097 8.469442 7.717567 6.493408 45 H 5.341777 6.429182 6.724680 6.024336 4.851635 46 H 6.461558 7.448725 7.319107 6.159464 4.927973 47 H 6.817046 7.974653 8.117563 7.145108 5.828720 48 H 7.844097 8.946241 8.938064 7.824683 6.542603 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559254 5.492098 6.269265 7.036554 7.090126 33 H 3.050287 3.544669 3.919447 3.900463 3.445959 34 H 3.196754 3.609168 4.993501 5.876992 5.634914 35 H 2.758508 4.040209 4.998743 5.055824 4.099584 36 H 7.296787 8.316052 9.604898 10.031250 9.209547 37 H 8.304571 9.118263 10.487094 11.129010 10.480204 38 H 10.013707 10.597185 11.981363 12.807211 12.337569 39 H 8.131709 8.174280 9.461554 10.592638 10.567042 40 H 5.898127 6.137365 7.480388 8.486062 8.320214 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993137 4.928728 4.988015 4.059292 45 H 3.461363 4.469108 5.690040 6.121688 5.431058 46 H 3.332404 3.678418 4.770592 5.476010 5.248168 47 H 4.010128 4.742971 5.666644 5.989808 5.425334 48 H 2.668723 3.205889 3.956605 4.270780 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399139 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434743 5.026404 4.940784 0.000000 35 H 2.823939 7.125606 4.717506 3.490637 0.000000 36 H 7.846070 8.836568 8.537620 5.235129 5.212420 37 H 9.101554 8.416514 9.218579 5.621977 6.806310 38 H 10.990894 9.139021 10.837215 6.998920 8.928224 39 H 9.422337 7.415515 9.463857 4.995798 8.072149 40 H 7.124635 6.526205 7.563939 2.752144 5.623868 41 H 3.367027 5.154303 4.127951 3.169633 4.522687 42 H 3.386795 7.794873 4.662451 6.930415 6.063098 43 H 2.135610 7.882632 3.961387 6.556479 4.572290 44 H 2.821865 5.161067 2.695782 3.633806 2.562417 45 H 4.113927 4.605662 3.796523 2.540015 3.070404 46 H 4.258879 7.390182 6.180686 2.647544 3.061409 47 H 4.432540 8.586679 6.758139 3.888617 2.512405 48 H 3.076590 7.833213 5.640904 3.742598 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726895 2.457343 0.000000 39 H 6.291911 4.957375 4.303540 0.000000 40 H 4.747534 4.298137 4.956574 2.472075 0.000000 41 H 8.219130 8.789877 10.064679 7.332299 5.455011 42 H 11.095173 12.212079 13.878569 11.571052 9.507474 43 H 9.719636 11.124178 13.085643 11.528942 9.238496 44 H 5.985627 7.000141 8.945273 8.242276 6.075922 45 H 4.836544 5.447512 7.241175 6.598871 4.561390 46 H 5.816572 6.899038 8.475649 6.380721 4.040652 47 H 5.392994 7.007431 8.908449 7.556124 5.157928 48 H 6.714279 8.125817 9.936729 8.085701 5.700186 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475963 5.984973 4.539071 0.000000 45 H 4.538470 7.176857 6.087650 1.771927 0.000000 46 H 3.518051 6.435863 6.082580 4.762068 4.411484 47 H 4.911866 6.909234 6.005731 4.906646 4.853125 48 H 3.563934 5.171991 4.573551 4.424022 4.756344 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729721 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728333965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303769712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000021 -0.000010 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 5.22D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2734 2591. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002034 0.000001042 2 9 0.000000521 0.000001763 0.000001249 3 9 -0.000001545 -0.000000536 -0.000000686 4 8 -0.000000719 -0.000000564 -0.000000081 5 7 0.000001650 -0.000000295 0.000000061 6 7 0.000001575 -0.000001209 -0.000000321 7 7 0.000002102 -0.000001063 -0.000000192 8 7 -0.000000584 0.000000342 0.000000240 9 7 0.000000006 -0.000003105 -0.000002091 10 6 0.000002079 -0.000002022 -0.000000810 11 6 0.000001960 -0.000000613 -0.000000140 12 6 0.000000757 0.000000146 0.000000500 13 6 0.000000024 0.000000517 0.000000119 14 6 -0.000000597 0.000001316 0.000000738 15 6 -0.000001559 0.000001390 0.000000451 16 6 0.000000059 0.000001146 0.000000600 17 6 0.000000392 0.000001252 0.000000863 18 6 -0.000000007 0.000000479 0.000000309 19 6 -0.000000375 -0.000002359 -0.000001545 20 6 0.000000012 -0.000000347 -0.000000207 21 6 0.000000514 -0.000000343 0.000000044 22 6 0.000000681 -0.000001151 -0.000000604 23 6 0.000000018 -0.000001834 -0.000001109 24 6 -0.000000570 -0.000001752 -0.000001112 25 6 -0.000000578 -0.000001106 -0.000000760 26 6 -0.000000542 0.000000614 0.000000407 27 6 -0.000000884 0.000000004 -0.000000130 28 6 -0.000001054 -0.000000022 -0.000000257 29 6 -0.000000808 0.000000663 0.000000206 30 6 -0.000000393 0.000001344 0.000000865 31 6 0.000000028 0.000001099 0.000001006 32 1 0.000002267 -0.000002397 -0.000001058 33 1 0.000001704 -0.000000083 0.000000341 34 1 -0.000000368 -0.000000143 -0.000000595 35 1 -0.000000329 0.000001936 0.000001022 36 1 0.000000438 0.000001524 0.000001040 37 1 0.000000891 0.000000230 0.000000302 38 1 0.000000849 -0.000001082 -0.000000493 39 1 -0.000001035 -0.000002241 -0.000001683 40 1 -0.000000989 -0.000000948 -0.000000814 41 1 -0.000001086 -0.000000586 -0.000000682 42 1 -0.000001030 0.000000800 0.000000238 43 1 -0.000000063 0.000001923 0.000001127 44 1 0.000001434 0.000000965 0.000000807 45 1 0.000001255 0.000000154 0.000000462 46 1 -0.000002084 0.000000799 0.000000051 47 1 -0.000002036 0.000001897 0.000000783 48 1 -0.000001972 0.000001463 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000381 RMS 0.000000094 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= -3.17D-10 DEPred=-4.84D-10 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00246 0.00350 0.00420 0.00659 Eigenvalues --- 0.00801 0.01016 0.01099 0.01287 0.01661 Eigenvalues --- 0.01750 0.01838 0.01913 0.02001 0.02035 Eigenvalues --- 0.02073 0.02140 0.02163 0.02177 0.02185 Eigenvalues --- 0.02204 0.02235 0.02250 0.02281 0.02396 Eigenvalues --- 0.02435 0.02525 0.02638 0.02694 0.02757 Eigenvalues --- 0.02876 0.03519 0.04213 0.04500 0.04673 Eigenvalues --- 0.04950 0.05092 0.05401 0.05490 0.05565 Eigenvalues --- 0.06025 0.06165 0.06769 0.07002 0.07316 Eigenvalues --- 0.08148 0.08453 0.08883 0.09035 0.11763 Eigenvalues --- 0.13261 0.13716 0.14018 0.14293 0.14685 Eigenvalues --- 0.15040 0.15576 0.15647 0.15757 0.15791 Eigenvalues --- 0.15948 0.15995 0.16048 0.16470 0.16815 Eigenvalues --- 0.18131 0.19677 0.20206 0.20655 0.21158 Eigenvalues --- 0.21688 0.22010 0.22277 0.22556 0.23010 Eigenvalues --- 0.23312 0.23681 0.24075 0.24232 0.24577 Eigenvalues --- 0.25165 0.25321 0.26210 0.26777 0.27645 Eigenvalues --- 0.28687 0.29709 0.30413 0.30921 0.31929 Eigenvalues --- 0.32188 0.32917 0.33763 0.34339 0.34397 Eigenvalues --- 0.34641 0.34796 0.35047 0.35252 0.35339 Eigenvalues --- 0.35468 0.35517 0.35589 0.35616 0.35685 Eigenvalues --- 0.35841 0.36042 0.36396 0.36859 0.37266 Eigenvalues --- 0.38517 0.39447 0.40276 0.41429 0.42408 Eigenvalues --- 0.42932 0.43410 0.43540 0.44855 0.45540 Eigenvalues --- 0.45861 0.46986 0.47273 0.47796 0.48130 Eigenvalues --- 0.48485 0.48838 0.49878 0.50881 0.51196 Eigenvalues --- 0.52068 0.52475 0.53246 0.55831 0.59960 Eigenvalues --- 0.61795 0.65960 1.27204 Eigenvalue 1 is 1.20D-06 Eigenvector: D15 D16 D14 D35 D9 1 -0.35631 -0.27890 -0.26321 0.17340 0.16590 D34 D56 D33 D18 D7 1 0.15885 0.14912 0.14782 -0.14716 -0.13989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-5.48541827D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.35253 0.02950 -0.21088 -0.10153 -0.06962 Iteration 1 RMS(Cart)= 0.00009785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00003 -0.00003 3.27529 R2 3.24654 0.00000 0.00000 0.00001 0.00001 3.24655 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00002 0.00002 2.73578 R10 2.49455 0.00000 0.00000 0.00001 0.00001 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46227 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78673 R32 2.71256 0.00000 0.00000 0.00002 0.00002 2.71258 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00002 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00001 1.56335 A2 1.86054 0.00000 0.00000 0.00002 0.00002 1.86056 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00003 0.00003 2.11311 A5 2.25544 0.00000 0.00000 -0.00003 -0.00003 2.25541 A6 1.78840 0.00000 0.00000 0.00001 0.00001 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00000 -0.00001 -0.00001 2.00890 A10 2.12278 0.00000 0.00000 0.00001 0.00001 2.12279 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95446 A16 1.90056 0.00000 0.00000 -0.00003 -0.00003 1.90053 A17 1.86036 0.00000 0.00000 0.00003 0.00003 1.86039 A18 1.93137 0.00000 0.00000 -0.00001 -0.00001 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00003 0.00003 1.89709 A21 1.91350 0.00000 0.00000 0.00000 -0.00001 1.91349 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00001 0.00001 1.86968 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94417 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00003 -0.00003 1.91480 A31 1.90220 0.00000 0.00000 0.00002 0.00002 1.90222 A32 1.88996 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92289 0.00000 0.00000 0.00001 0.00001 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00001 0.00001 1.89671 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00001 0.00001 2.15186 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10970 0.00000 0.00000 -0.00001 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00002 0.00002 2.24734 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08177 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 -0.00001 -0.00001 2.10029 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A56 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09282 0.00000 0.00000 0.00001 0.00001 2.09283 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00001 0.00001 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 -0.00001 -0.00001 2.04375 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00001 0.00001 2.10261 A77 2.11860 0.00000 0.00000 -0.00001 -0.00001 2.11859 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00000 -0.00005 -0.00005 3.14148 A85 3.14186 0.00000 0.00000 0.00003 0.00003 3.14189 D1 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00023 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12759 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11312 0.00000 0.00000 -0.00002 -0.00002 -3.11314 D5 1.26510 0.00000 0.00001 0.00005 0.00006 1.26516 D6 -0.84829 0.00000 0.00001 0.00006 0.00007 -0.84822 D7 -2.94936 0.00000 0.00001 0.00006 0.00007 -2.94929 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 -0.00008 -0.00008 3.08663 D10 -0.00605 0.00000 0.00000 -0.00003 -0.00003 -0.00608 D11 -3.14006 0.00000 0.00000 -0.00005 -0.00005 -3.14011 D12 -3.08136 0.00000 0.00000 0.00006 0.00006 -3.08130 D13 0.06782 0.00000 0.00000 0.00004 0.00004 0.06785 D14 -1.58220 0.00000 -0.00001 0.00013 0.00012 -1.58208 D15 2.55937 0.00000 -0.00001 0.00017 0.00017 2.55954 D16 0.51570 0.00000 -0.00001 0.00014 0.00013 0.51583 D17 1.48647 0.00000 0.00000 0.00003 0.00003 1.48650 D18 -0.65514 0.00000 -0.00001 0.00008 0.00007 -0.65507 D19 -2.69881 0.00000 -0.00001 0.00004 0.00003 -2.69878 D20 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13199 0.00000 0.00000 -0.00001 0.00000 3.13199 D22 -0.00084 0.00000 0.00000 -0.00003 -0.00003 -0.00087 D23 -3.13532 0.00000 0.00000 -0.00001 -0.00001 -3.13533 D24 0.00409 0.00000 0.00000 0.00004 0.00003 0.00412 D25 3.13775 0.00000 0.00000 0.00006 0.00006 3.13781 D26 -0.00854 0.00000 0.00000 0.00005 0.00006 -0.00848 D27 -3.13582 0.00000 0.00000 0.00003 0.00003 -3.13579 D28 0.01516 0.00000 0.00000 -0.00005 -0.00006 0.01510 D29 -3.13628 0.00000 0.00000 -0.00004 -0.00005 -3.13632 D30 0.95312 0.00000 -0.00001 0.00000 -0.00001 0.95311 D31 3.07522 0.00000 -0.00001 -0.00001 -0.00002 3.07521 D32 -1.09164 0.00000 -0.00001 -0.00001 -0.00002 -1.09167 D33 3.07714 0.00000 0.00000 -0.00006 -0.00007 3.07708 D34 -1.08394 0.00000 -0.00001 -0.00007 -0.00007 -1.08402 D35 1.03237 0.00000 0.00000 -0.00007 -0.00008 1.03230 D36 -1.11090 0.00000 0.00000 -0.00003 -0.00003 -1.11094 D37 1.01120 0.00000 -0.00001 -0.00003 -0.00004 1.01116 D38 3.12751 0.00000 0.00000 -0.00004 -0.00005 3.12747 D39 -1.04249 0.00000 0.00000 -0.00001 -0.00001 -1.04250 D40 1.08931 0.00000 0.00000 -0.00004 -0.00003 1.08927 D41 -3.13075 0.00000 0.00000 -0.00004 -0.00003 -3.13078 D42 3.12819 0.00000 0.00000 0.00000 0.00000 3.12819 D43 -1.02320 0.00000 0.00001 -0.00003 -0.00003 -1.02323 D44 1.03993 0.00000 0.00000 -0.00003 -0.00002 1.03991 D45 1.02361 0.00000 0.00000 0.00000 0.00000 1.02361 D46 -3.12778 0.00000 0.00000 -0.00003 -0.00003 -3.12780 D47 -1.06464 0.00000 0.00000 -0.00003 -0.00003 -1.06467 D48 -0.02871 0.00000 0.00001 -0.00003 -0.00002 -0.02874 D49 -3.13846 0.00000 0.00000 -0.00006 -0.00005 -3.13851 D50 2.04351 0.00000 0.00000 -0.00003 -0.00002 2.04349 D51 -1.06624 0.00000 0.00000 -0.00005 -0.00005 -1.06629 D52 -2.13099 0.00000 0.00001 -0.00003 -0.00002 -2.13102 D53 1.04245 0.00000 0.00000 -0.00006 -0.00005 1.04239 D54 1.00713 0.00000 0.00000 -0.00006 -0.00006 1.00707 D55 3.10358 0.00000 0.00000 -0.00006 -0.00006 3.10351 D56 -1.08914 0.00000 0.00000 -0.00007 -0.00007 -1.08921 D57 -1.13146 0.00000 0.00000 -0.00005 -0.00005 -1.13151 D58 0.96498 0.00000 0.00000 -0.00005 -0.00005 0.96493 D59 3.05545 0.00000 0.00000 -0.00006 -0.00006 3.05539 D60 3.08510 0.00000 0.00000 -0.00006 -0.00005 3.08504 D61 -1.10164 0.00000 0.00000 -0.00005 -0.00005 -1.10169 D62 0.98883 0.00000 0.00000 -0.00006 -0.00006 0.98876 D63 2.36971 0.00000 -0.00001 -0.00002 -0.00003 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76451 0.00000 -0.00001 -0.00003 -0.00004 -1.76454 D66 1.36146 0.00000 -0.00001 0.00000 0.00000 1.36146 D67 0.30968 0.00000 -0.00001 -0.00002 -0.00002 0.30966 D68 -2.84753 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00003 0.00003 -0.01463 D70 3.13762 0.00000 0.00000 0.00002 0.00002 3.13764 D71 3.10447 0.00000 0.00000 0.00005 0.00005 3.10452 D72 -0.02643 0.00000 0.00000 0.00004 0.00004 -0.02639 D73 2.83195 0.00000 -0.00001 -0.00004 -0.00004 2.83191 D74 -0.30741 0.00000 -0.00001 -0.00005 -0.00006 -0.30746 D75 -0.32082 0.00000 -0.00001 -0.00003 -0.00004 -0.32085 D76 2.82301 0.00000 -0.00001 -0.00004 -0.00005 2.82296 D77 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13262 D78 -0.02747 0.00000 0.00000 -0.00001 -0.00001 -0.02748 D79 -0.01118 0.00000 0.00000 0.00001 0.00001 -0.01117 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11191 D81 -3.13627 0.00000 0.00000 0.00003 0.00003 -3.13624 D82 -0.00122 0.00000 0.00000 0.00000 0.00001 -0.00121 D83 0.00751 0.00000 0.00000 0.00002 0.00002 0.00752 D84 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11605 0.00000 0.00000 -0.00002 -0.00002 -3.11608 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00002 0.00001 3.13795 D90 0.00037 0.00000 0.00000 0.00002 0.00002 0.00040 D91 0.00599 0.00000 0.00000 0.00000 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00322 0.00000 0.00000 0.00001 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14078 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 -0.00002 -0.00002 3.13837 D100 0.00336 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10968 0.00000 0.00000 -0.00002 -0.00002 -3.10971 D102 0.02725 0.00000 0.00000 -0.00001 -0.00001 0.02724 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00178 D104 3.13871 0.00000 0.00000 0.00002 0.00002 3.13872 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02208 D106 3.10876 0.00000 0.00000 0.00001 0.00002 3.10878 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00065 0.00000 0.00000 -0.00002 -0.00002 0.00063 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13175 0.00000 0.00000 0.00002 0.00002 3.13177 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-6.251610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927847 6.677455 2 9 0 -2.006709 10.812361 2.835537 3 9 0 2.412538 9.468935 0.000321 4 8 0 1.073003 8.393491 4.471745 5 7 0 1.117117 11.170129 5.084237 6 7 0 2.152221 10.906964 5.913801 7 7 0 2.698817 12.551877 4.461662 8 7 0 -0.511410 7.358230 6.486332 9 7 0 3.789736 4.281404 11.978431 10 6 0 3.071537 11.760086 5.501962 11 6 0 1.463143 12.146102 4.227219 12 6 0 -0.104894 10.396305 5.145470 13 6 0 -0.064423 9.169113 4.193679 14 6 0 -1.365197 8.319628 4.372344 15 6 0 -1.373875 7.104428 3.433710 16 6 0 -1.499437 7.859447 5.800525 17 6 0 -2.209256 7.235675 8.040678 18 6 0 -0.890963 7.007049 7.765411 19 6 0 2.997787 4.743805 11.268290 20 6 0 0.109645 6.428788 8.681417 21 6 0 -0.108404 6.398232 10.064253 22 6 0 0.832813 5.843303 10.916351 23 6 0 2.017440 5.315794 10.389531 24 6 0 2.251182 5.348537 9.010430 25 6 0 1.300501 5.902322 8.167298 26 6 0 0.062711 9.652339 2.751576 27 6 0 1.188277 9.325272 1.997468 28 6 0 1.313668 9.799333 0.701860 29 6 0 0.353446 10.599877 0.105902 30 6 0 -0.775139 10.932319 0.846827 31 6 0 -0.898931 10.457655 2.141318 32 1 0 4.042895 11.817487 5.972478 33 1 0 0.793087 12.525612 3.469314 34 1 0 0.904154 7.946106 5.320626 35 1 0 -2.219731 8.957293 4.136027 36 1 0 -2.757795 7.022090 8.945891 37 1 0 -1.011550 6.825368 10.485904 38 1 0 0.658232 5.825128 11.985902 39 1 0 3.169828 4.939955 8.605260 40 1 0 1.475276 5.923961 7.098137 41 1 0 1.961501 8.705195 2.430553 42 1 0 0.485998 10.953293 -0.909363 43 1 0 -1.558388 11.555580 0.432355 44 1 0 -0.946319 11.045214 4.900926 45 1 0 -0.210118 10.061672 6.177811 46 1 0 -0.494791 6.482372 3.614822 47 1 0 -2.270557 6.503192 3.600134 48 1 0 -1.365162 7.426840 2.390143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904413 0.000000 3 F 8.727971 5.419685 0.000000 4 O 4.649009 4.244141 4.790048 0.000000 5 N 5.471993 3.865609 5.515285 2.843732 0.000000 6 N 5.994183 5.175071 6.091382 3.092213 1.352359 7 N 7.660722 5.273725 5.430474 4.464924 2.190571 8 N 2.553158 5.243590 7.421111 2.764180 4.375905 9 N 9.348828 12.642970 13.125634 8.979991 10.105808 10 C 7.269445 5.813483 5.995974 4.048388 2.083819 11 C 6.607069 3.969322 5.092665 3.780753 1.344149 12 C 4.096419 3.020893 5.802589 2.419218 1.447710 13 C 4.035551 2.883971 4.879496 1.404510 2.488613 14 C 2.848919 2.997838 5.891246 2.441344 3.846301 15 C 3.717665 3.808813 5.631694 2.954050 5.045711 16 C 1.733210 4.215232 7.178883 2.944199 4.280192 17 C 1.717999 6.318797 9.539170 4.985083 5.940137 18 C 2.539590 6.326844 8.790371 4.077698 5.343437 19 C 8.191570 11.531855 12.232600 7.950977 9.114663 20 C 3.986052 7.607166 9.481942 4.744413 6.036143 21 C 4.704279 8.680001 10.819754 6.054166 7.005245 22 C 6.078600 9.902220 11.610359 6.934990 7.903762 23 C 6.760584 10.171964 11.195551 6.736793 7.951728 24 C 6.292507 9.279672 9.908873 5.591020 7.112808 25 C 4.975478 7.967044 8.980917 4.462599 6.106446 26 C 5.265260 2.373857 3.622806 2.358892 2.976032 27 C 6.429389 3.622392 2.346924 2.646422 3.596763 28 C 7.599766 4.074764 1.344930 4.030676 4.595970 29 C 7.843652 3.614746 2.351603 4.944339 5.068747 30 C 6.923972 2.342247 3.608233 4.795968 4.646807 31 C 5.600093 1.354595 4.065374 3.685131 3.637697 32 H 8.070206 6.888278 6.621210 4.774537 3.125415 33 H 6.764988 3.343016 4.898960 4.261179 2.133144 34 H 4.126511 4.781653 5.735841 0.974301 3.239686 35 H 2.848922 2.275506 6.230872 3.357481 4.114645 36 H 2.453865 7.229572 10.618033 6.047623 6.865388 37 H 4.432308 8.684156 11.342851 6.555493 7.251633 38 H 6.777282 10.756560 12.649469 7.951797 8.741430 39 H 7.114966 9.724783 9.753468 5.780098 7.444885 40 H 4.914960 7.361415 7.989010 3.627442 5.630839 41 H 6.571621 4.511191 2.587037 2.247899 3.718994 42 H 8.877817 4.500858 2.596613 5.987778 6.030636 43 H 7.363386 2.555122 4.506550 5.765388 5.380232 44 H 4.130665 2.333340 6.146747 3.360580 2.075325 45 H 3.542110 3.868083 6.737288 2.709224 2.046005 46 H 4.208266 4.652095 5.516950 2.616232 5.170348 47 H 3.467171 4.384423 6.609513 3.938569 5.954762 48 H 4.613186 3.474437 4.914511 3.348452 5.237563 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473950 6.432636 0.000000 9 N 9.130128 11.229098 7.624295 0.000000 10 C 1.320065 1.359440 5.760454 9.919231 0.000000 11 C 2.203372 1.321555 5.650325 11.284848 2.088279 12 C 2.438375 3.602066 3.345604 9.962405 3.475155 13 C 3.300372 4.376117 2.955563 9.967277 4.273054 14 C 4.630619 5.868230 2.474305 10.036591 5.726902 15 C 5.748346 6.878823 3.182257 10.375192 6.761250 16 C 4.757604 6.437142 1.302976 8.885059 6.016472 17 C 6.084772 8.072208 2.305145 7.760253 7.402847 18 C 5.281928 7.385553 1.379650 6.862042 6.589080 19 C 8.207927 10.362700 6.482038 1.159870 9.082080 20 C 5.646758 7.874158 2.463325 5.387452 6.877825 21 C 6.531871 8.782759 3.726329 4.831205 7.725024 22 C 7.239268 9.494732 4.871037 3.508695 8.326813 23 C 7.163205 9.378956 5.079527 2.595303 8.156492 24 C 6.363569 8.531106 4.247570 3.509267 7.354610 25 C 5.554288 7.739742 2.868508 4.832019 6.674877 26 C 3.992469 4.275602 4.420515 11.308073 4.589146 27 C 4.332274 4.331854 5.187301 11.481630 4.664383 28 C 5.393918 4.861198 6.538349 12.796074 5.475002 29 C 6.087823 5.318244 7.208754 13.881216 6.152363 30 C 5.851863 5.268621 6.681892 13.747194 6.095276 31 C 4.872683 4.765874 5.351239 12.525912 5.362358 32 H 2.099319 2.151380 6.394585 9.639923 1.080840 33 H 3.231530 2.148780 6.124210 12.220963 3.147861 34 H 3.267447 5.017147 1.925692 8.129145 4.390544 35 H 5.106434 6.100753 3.316519 10.930734 6.141575 36 H 6.956585 8.970032 3.347935 7.718667 8.263799 37 H 6.897318 9.102264 4.065791 5.634868 8.115585 38 H 8.057758 10.296957 5.827841 3.491340 9.115330 39 H 6.624551 8.679436 4.887682 3.492314 7.493618 40 H 5.166354 7.237217 2.525541 5.645529 6.257489 41 H 4.125188 4.412029 4.937504 10.680559 4.471923 42 H 7.023818 6.024944 8.283454 14.883683 6.959959 43 H 6.650983 5.945731 7.440735 14.657009 6.868693 44 H 3.262818 3.968628 4.036893 10.875220 4.124980 45 H 2.522868 4.196211 2.737620 9.113590 3.756413 46 H 5.645263 6.910511 3.002161 9.651497 6.643362 47 H 6.656367 7.875499 3.486520 10.576358 7.732389 48 H 6.074489 6.860986 4.184778 11.331461 6.938642 11 12 13 14 15 11 C 0.000000 12 C 2.522640 0.000000 13 C 3.346199 1.553559 0.000000 14 C 4.760512 2.549251 1.563829 0.000000 15 C 5.839247 3.921338 2.560301 1.535519 0.000000 16 C 5.443123 2.968080 2.521199 1.506482 2.487495 17 C 7.220892 4.774950 4.810186 3.917150 4.683934 18 C 6.668620 4.355348 4.256168 3.668878 4.359624 19 C 10.330819 8.891925 8.888791 8.909334 9.277102 20 C 7.372890 5.318847 5.261128 4.931384 5.495066 21 C 8.341386 6.338692 6.491791 6.137517 6.787063 22 C 9.212332 7.410276 7.553831 7.333993 7.902520 23 C 9.215989 7.603688 7.587543 7.528067 7.942523 24 C 8.349072 6.780042 6.569621 6.589190 6.879244 25 C 7.384813 5.594860 5.322085 5.229817 5.568141 26 C 3.218321 2.512431 1.526215 2.538096 3.003487 27 C 3.606165 3.567817 2.533177 3.629268 3.682331 28 C 4.237668 4.702592 3.806457 4.778943 4.684913 29 C 4.539548 5.064461 4.351048 5.133790 5.126023 30 C 4.232047 4.383477 3.849081 4.427594 4.658669 31 C 3.575085 3.107924 2.562993 3.125067 3.624911 32 H 3.131938 4.461822 5.200776 6.636483 7.615751 33 H 1.080474 2.854788 3.539225 4.812895 5.838341 34 H 4.375840 2.655624 1.924551 2.487713 3.075433 35 H 4.872410 2.749958 2.166459 1.092104 2.154490 36 H 8.144795 5.732924 5.869198 4.953813 5.683850 37 H 8.579362 6.487977 6.781024 6.303451 7.067007 38 H 10.039908 8.262538 8.510182 8.263357 8.882908 39 H 8.602824 7.243323 6.914348 7.064434 7.216309 40 H 6.852543 5.129494 4.619259 4.608411 4.789487 41 H 3.913593 3.807967 2.725472 3.871193 3.833212 42 H 5.363030 6.109042 5.433903 6.185430 6.093864 43 H 4.886651 5.066558 4.698373 5.102178 5.371678 44 H 2.733376 1.090358 2.190364 2.807788 4.226738 45 H 3.308997 1.090312 2.180521 2.761999 4.198775 46 H 6.023817 4.220637 2.781882 2.169552 1.092037 47 H 6.795306 4.715346 3.510905 2.171502 1.092346 48 H 5.800483 4.242385 2.824922 2.173981 1.092272 16 17 18 19 20 16 C 0.000000 17 C 2.431300 0.000000 18 C 2.226567 1.365994 0.000000 19 C 7.734902 6.613637 5.702176 0.000000 20 C 3.596591 2.537502 1.474675 4.227582 0.000000 21 C 4.716937 3.034756 2.503543 3.719578 1.400255 22 C 5.972930 4.411618 3.775464 2.453543 2.420887 23 C 6.316453 5.202693 4.266750 1.435434 2.792148 24 C 5.538529 4.939354 3.764812 2.453784 2.421027 25 C 4.155912 3.756628 2.486855 3.720094 1.399865 26 C 3.866634 6.243133 5.748530 10.258792 6.749555 27 C 4.882181 7.240859 6.554889 10.498205 7.363983 28 C 6.137842 8.534728 7.908920 11.834022 8.745489 29 C 6.585732 8.991439 8.551319 12.879637 9.539229 30 C 5.874204 8.214217 7.955373 12.694076 9.079946 31 C 4.527813 6.848398 6.598271 11.451381 7.747380 32 H 6.812716 8.022459 7.120244 8.898026 7.200478 33 H 5.697658 7.608867 7.193540 11.235714 8.050116 34 H 2.452563 4.194844 3.175098 7.071969 3.772057 35 H 2.120057 4.267362 4.329146 9.790054 5.699114 36 H 3.489693 1.079780 2.208805 6.611418 2.940096 37 H 4.822876 2.753540 2.729218 4.584737 2.161140 38 H 6.859510 5.077098 4.648600 2.675396 3.403671 39 H 6.179969 5.875682 4.633384 2.675781 3.403990 40 H 3.778733 4.023028 2.686526 4.593582 2.150948 41 H 4.904089 7.143403 6.283388 9.740231 6.905410 42 H 7.650911 10.059240 9.629153 13.898276 10.611119 43 H 6.517831 8.773356 8.654958 13.585893 9.854610 44 H 3.356237 5.095649 4.951274 9.788108 6.059584 45 H 2.579629 3.931041 3.509238 8.030152 4.423589 46 H 2.771813 4.805732 4.202336 8.590477 5.102803 47 H 2.697363 4.500968 4.416637 9.468448 5.611624 48 H 3.440332 5.716432 5.412449 10.249659 6.538447 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407632 1.399695 0.000000 24 C 2.789274 2.426747 1.399153 0.000000 25 C 2.414410 2.789177 2.407558 1.386125 0.000000 26 C 8.005856 9.042420 8.998053 7.904769 6.702596 27 C 8.678822 9.581071 9.337567 8.131778 7.056627 28 C 10.062017 10.964361 10.698056 9.472109 8.421380 29 C 10.818312 11.820347 11.680901 10.510404 9.378169 30 C 10.293853 11.396442 11.419590 10.343193 9.121318 31 C 8.937379 10.064412 10.147758 9.122006 7.867719 32 H 7.958908 8.392698 8.116948 7.367951 6.879472 33 H 9.047137 10.005658 10.068263 9.183704 8.136122 34 H 5.091481 5.978211 5.818225 4.709193 3.526710 35 H 6.793405 8.061498 8.385729 7.534719 6.162469 36 H 2.942652 4.262008 5.272420 5.281552 4.281338 37 H 1.084392 2.133403 3.385688 3.873432 3.401989 38 H 2.146839 1.083858 2.157607 3.408528 3.873010 39 H 3.873247 3.408639 2.157053 1.083980 2.147638 40 H 3.395706 3.872728 3.390735 2.142430 1.083568 41 H 8.238929 9.026246 8.650809 7.392283 6.418976 42 H 11.896308 12.887195 12.719738 11.529591 10.419285 43 H 11.021530 12.176292 12.282786 11.252713 9.998095 44 H 6.996891 8.149265 8.469646 7.717782 6.493591 45 H 5.341869 6.429316 6.724876 6.024564 4.851826 46 H 6.461542 7.448709 7.319077 6.159426 4.927937 47 H 6.816945 7.974545 8.117434 7.144973 5.828591 48 H 7.844070 8.946223 8.938049 7.824672 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405792 1.385301 0.000000 29 C 2.825234 2.428906 1.384941 0.000000 30 C 2.443032 2.785960 2.380711 1.390392 0.000000 31 C 1.394885 2.378954 2.720482 2.394075 1.384318 32 H 5.559131 5.491874 6.269055 7.036428 7.090082 33 H 3.050294 3.544669 3.919490 3.900549 3.446062 34 H 3.196760 3.609183 4.993511 5.877000 5.634924 35 H 2.758503 4.040218 4.998744 5.055812 4.099562 36 H 7.296781 8.316052 9.604892 10.031241 9.209541 37 H 8.304555 9.118240 10.487070 11.128997 10.480207 38 H 10.013739 10.597206 11.981382 12.807245 12.337623 39 H 8.131812 8.174379 9.461640 10.592726 10.567142 40 H 5.898197 6.137435 7.480440 8.486109 8.320269 41 H 2.146052 1.081635 2.145975 3.402891 3.867488 42 H 3.908213 3.404896 2.147720 1.083160 2.162201 43 H 3.410142 3.868852 3.377238 2.162186 1.083384 44 H 2.752808 3.993090 4.928683 4.987983 4.059281 45 H 3.461370 4.469123 5.690061 6.121712 5.431083 46 H 3.332371 3.678401 4.770545 5.475936 5.248087 47 H 4.010152 4.743016 5.666675 5.989815 5.425324 48 H 2.668764 3.205977 3.956659 4.270777 3.875350 31 32 33 34 35 31 C 0.000000 32 H 6.399108 0.000000 33 H 2.983780 4.162754 0.000000 34 H 4.434749 5.026351 4.940807 0.000000 35 H 2.823909 7.125570 4.717465 3.490621 0.000000 36 H 7.846063 8.836651 8.537588 5.235096 5.212419 37 H 9.101556 8.416631 9.218570 5.621928 6.806302 38 H 10.990946 9.139233 10.837294 6.998923 8.928251 39 H 9.422440 7.415810 9.464092 4.995903 8.072200 40 H 7.124696 6.526363 7.564094 2.752234 5.623902 41 H 3.367023 5.154008 4.127929 3.169656 4.522709 42 H 3.386789 7.794748 4.662543 6.930425 6.063081 43 H 2.135620 7.882634 3.961504 6.556493 4.572270 44 H 2.821863 5.161093 2.695668 3.633851 2.562433 45 H 4.113945 4.605775 3.796495 2.540077 3.070355 46 H 4.258805 7.390033 6.180659 2.647514 3.061423 47 H 4.432525 8.586583 6.758148 3.888557 2.512444 48 H 3.076545 7.833134 5.640933 3.742615 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726905 2.457366 0.000000 39 H 6.291902 4.957371 4.303532 0.000000 40 H 4.747523 4.298117 4.956569 2.472084 0.000000 41 H 8.219138 8.789850 10.064690 7.332401 5.455090 42 H 11.095161 12.212065 13.878602 11.571139 9.507518 43 H 9.719640 11.124198 13.085714 11.529046 9.238554 44 H 5.985709 7.000238 8.945433 8.242509 6.076108 45 H 4.836526 5.447533 7.241288 6.599132 4.561601 46 H 5.816595 6.899018 8.475636 6.380671 4.040602 47 H 5.392937 7.007333 8.908348 7.555977 5.157789 48 H 6.714245 8.125772 9.936710 8.085693 5.700170 41 42 43 44 45 41 H 0.000000 42 H 4.287901 0.000000 43 H 4.950465 2.518426 0.000000 44 H 4.475918 5.984935 4.539077 0.000000 45 H 4.538491 7.176880 6.087681 1.771943 0.000000 46 H 3.518068 6.435786 6.082497 4.762086 4.411501 47 H 4.911929 6.909237 6.005716 4.906692 4.853103 48 H 3.564058 5.171983 4.573485 4.424036 4.756354 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319031 0.0729708 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4702209664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4277645624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000007 0.000028 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3665 3515. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007385 0.000000382 0.000006500 2 9 0.000005011 0.000001616 -0.000000510 3 9 0.000000819 -0.000000504 -0.000002172 4 8 0.000003735 -0.000003436 -0.000003601 5 7 -0.000001420 -0.000001769 -0.000003419 6 7 0.000007386 -0.000003379 0.000003842 7 7 0.000000244 -0.000006945 -0.000002892 8 7 -0.000000410 -0.000005433 -0.000006044 9 7 -0.000002040 -0.000000527 -0.000006393 10 6 -0.000007688 -0.000000236 0.000000465 11 6 0.000004024 0.000002765 -0.000000191 12 6 0.000009880 0.000000461 -0.000004551 13 6 -0.000002683 0.000000042 0.000003979 14 6 0.000001580 -0.000001173 0.000003526 15 6 -0.000003056 0.000002503 0.000000511 16 6 0.000006890 0.000003884 0.000008972 17 6 -0.000001825 0.000004150 -0.000004528 18 6 0.000000318 0.000004484 0.000002246 19 6 -0.000003280 -0.000003378 -0.000000758 20 6 -0.000002801 0.000001642 -0.000000845 21 6 0.000003200 -0.000001110 0.000004564 22 6 -0.000005360 -0.000000049 -0.000004314 23 6 0.000006950 -0.000002699 0.000000060 24 6 -0.000005148 0.000001441 -0.000003360 25 6 0.000008134 -0.000007195 -0.000000756 26 6 -0.000000866 0.000000617 -0.000003094 27 6 -0.000000452 -0.000002009 0.000002979 28 6 -0.000001883 -0.000000526 -0.000000071 29 6 -0.000002300 0.000002876 -0.000001144 30 6 0.000000111 0.000000119 0.000004774 31 6 -0.000004208 0.000004485 0.000001425 32 1 0.000003295 -0.000002798 0.000000397 33 1 0.000000863 0.000002172 0.000000409 34 1 -0.000001429 0.000001813 -0.000000665 35 1 -0.000001489 -0.000000065 0.000000761 36 1 0.000000274 -0.000000056 0.000001374 37 1 0.000000755 0.000000378 0.000002538 38 1 -0.000000303 -0.000000499 0.000000732 39 1 -0.000000486 -0.000002243 -0.000002325 40 1 -0.000000364 -0.000000712 -0.000001089 41 1 -0.000001069 -0.000000608 0.000000204 42 1 0.000000244 0.000000151 -0.000000546 43 1 -0.000001108 0.000001408 0.000001898 44 1 -0.000002131 0.000001398 0.000002766 45 1 0.000002209 0.000002250 0.000000183 46 1 -0.000002150 0.000001905 0.000000430 47 1 -0.000001335 0.000002902 0.000000762 48 1 -0.000001253 0.000001505 -0.000003031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009880 RMS 0.000003179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007312 RMS 0.000001922 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 3.01D-09 DEPred=-6.25D-11 R=-4.82D+01 Trust test=-4.82D+01 RLast= 4.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00005 0.00231 0.00312 0.00402 0.00511 Eigenvalues --- 0.00788 0.00906 0.01112 0.01331 0.01529 Eigenvalues --- 0.01717 0.01849 0.01972 0.02014 0.02042 Eigenvalues --- 0.02066 0.02143 0.02166 0.02181 0.02188 Eigenvalues --- 0.02208 0.02227 0.02265 0.02295 0.02378 Eigenvalues --- 0.02390 0.02459 0.02541 0.02620 0.02737 Eigenvalues --- 0.03014 0.03433 0.04022 0.04460 0.04658 Eigenvalues --- 0.04820 0.04955 0.05424 0.05513 0.05694 Eigenvalues --- 0.05759 0.05957 0.06674 0.06944 0.07235 Eigenvalues --- 0.08181 0.08596 0.08934 0.09020 0.12048 Eigenvalues --- 0.13032 0.13701 0.14135 0.14486 0.14804 Eigenvalues --- 0.15184 0.15568 0.15736 0.15755 0.15835 Eigenvalues --- 0.15941 0.15993 0.16044 0.16610 0.17470 Eigenvalues --- 0.18422 0.19244 0.19849 0.20617 0.20954 Eigenvalues --- 0.21515 0.22070 0.22272 0.22628 0.23041 Eigenvalues --- 0.23483 0.23676 0.23975 0.24142 0.24765 Eigenvalues --- 0.25036 0.25299 0.26570 0.27049 0.27588 Eigenvalues --- 0.28808 0.29531 0.30335 0.30766 0.31783 Eigenvalues --- 0.32293 0.32921 0.34073 0.34330 0.34453 Eigenvalues --- 0.34649 0.34874 0.35038 0.35295 0.35412 Eigenvalues --- 0.35477 0.35508 0.35593 0.35635 0.35727 Eigenvalues --- 0.35783 0.36037 0.36350 0.36830 0.37240 Eigenvalues --- 0.38250 0.39176 0.40126 0.41266 0.41745 Eigenvalues --- 0.42157 0.43274 0.43506 0.44808 0.45438 Eigenvalues --- 0.45876 0.46513 0.47333 0.47473 0.48084 Eigenvalues --- 0.48780 0.49483 0.49935 0.50503 0.50711 Eigenvalues --- 0.51530 0.52483 0.53107 0.55627 0.59841 Eigenvalues --- 0.61404 0.66366 1.27187 Eigenvalue 1 is 5.21D-05 Eigenvector: D68 D66 D67 D65 D64 1 -0.27676 -0.27464 -0.27438 -0.27226 -0.27158 D63 D76 D75 D74 D73 1 -0.26921 -0.25676 -0.22674 -0.21697 -0.18695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-1.81242374D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01893 -0.52743 0.04530 1.32725 0.13595 Iteration 1 RMS(Cart)= 0.00016433 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 3.27529 0.00001 0.00003 0.00001 0.00004 3.27533 R2 3.24655 0.00000 -0.00001 0.00000 -0.00001 3.24653 R3 2.55981 0.00000 -0.00001 -0.00001 -0.00002 2.55979 R4 2.54155 0.00000 0.00000 0.00001 0.00002 2.54156 R5 2.65414 0.00000 0.00001 0.00002 0.00003 2.65417 R6 1.84116 0.00000 0.00000 0.00000 -0.00001 1.84116 R7 2.55559 0.00000 0.00001 0.00001 0.00002 2.55561 R8 2.54007 0.00000 0.00000 -0.00001 0.00000 2.54007 R9 2.73578 -0.00001 -0.00002 0.00001 -0.00001 2.73576 R10 2.49456 -0.00001 -0.00001 0.00000 -0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49738 0.00000 -0.00001 0.00000 -0.00001 2.49737 R13 2.46227 0.00000 -0.00001 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19184 -0.00001 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 -0.00002 -0.00003 2.93577 R19 2.06048 0.00000 0.00001 0.00000 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84684 0.00000 0.00001 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 -0.00001 0.00000 0.00000 2.78673 R32 2.71258 -0.00001 -0.00001 -0.00001 -0.00002 2.71256 R33 2.64610 0.00000 0.00001 0.00000 0.00001 2.64610 R34 2.64536 0.00001 0.00001 0.00001 0.00002 2.64538 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00001 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61940 -0.00001 -0.00001 0.00000 -0.00002 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00002 1.56334 A2 1.86056 0.00000 -0.00002 0.00001 -0.00001 1.86055 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11311 0.00000 -0.00003 0.00001 -0.00002 2.11309 A5 2.25541 0.00000 0.00003 -0.00001 0.00002 2.25543 A6 1.78841 0.00000 -0.00001 0.00000 -0.00001 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00890 0.00000 0.00001 0.00000 0.00001 2.00891 A10 2.12279 0.00000 -0.00001 0.00000 -0.00001 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14438 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95446 0.00001 0.00002 0.00001 0.00004 1.95450 A16 1.90053 0.00000 0.00003 -0.00001 0.00002 1.90055 A17 1.86039 0.00000 -0.00003 0.00001 -0.00003 1.86036 A18 1.93137 0.00000 0.00000 -0.00001 -0.00001 1.93136 A19 1.91788 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89709 0.00000 -0.00002 0.00000 -0.00003 1.89706 A21 1.91349 0.00000 0.00001 0.00000 0.00001 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 -0.00001 0.00001 0.00000 1.86968 A24 1.91498 0.00000 0.00000 -0.00001 -0.00001 1.91497 A25 1.90811 0.00000 -0.00001 0.00000 0.00000 1.90811 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94417 0.00000 -0.00001 0.00000 -0.00001 1.94416 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88489 0.00000 0.00001 0.00001 0.00002 1.88490 A30 1.91480 0.00000 0.00002 0.00000 0.00003 1.91483 A31 1.90222 0.00000 -0.00002 0.00000 -0.00002 1.90220 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92290 0.00000 0.00000 0.00000 0.00000 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92877 0.00000 0.00001 0.00001 0.00001 1.92879 A36 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89671 0.00000 -0.00001 0.00000 -0.00001 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98479 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15186 0.00000 -0.00001 -0.00001 -0.00001 2.15185 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A44 2.24734 0.00000 -0.00002 -0.00001 -0.00003 2.24731 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00001 0.00000 0.00002 2.10031 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 -0.00001 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00000 0.00001 0.00001 2.09604 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09283 0.00000 -0.00001 -0.00001 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-0.00001 0.00177 D104 3.13872 0.00000 -0.00003 0.00000 -0.00003 3.13870 D105 -0.02208 0.00000 -0.00002 0.00002 -0.00001 -0.02209 D106 3.10878 0.00000 -0.00002 0.00002 -0.00001 3.10877 D107 -3.13281 0.00000 0.00001 0.00001 0.00003 -3.13279 D108 -0.00195 0.00000 0.00001 0.00001 0.00002 -0.00193 D109 3.13916 0.00000 -0.00002 0.00001 -0.00001 3.13915 D110 -0.00045 0.00000 -0.00001 0.00000 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13736 0.00000 0.00001 -0.00001 0.00001 -3.13735 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00063 0.00000 0.00002 0.00000 0.00002 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14023 0.00000 0.00001 0.00001 0.00002 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13177 0.00000 -0.00001 -0.00001 -0.00002 3.13175 D122 0.00072 0.00000 -0.00001 -0.00001 -0.00002 0.00070 D123 -0.00871 0.00000 -0.00002 -0.00001 -0.00003 -0.00874 D124 -3.13976 0.00000 -0.00002 -0.00001 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000841 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-3.018583D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992834 7.928028 6.677535 2 9 0 -2.006627 10.812349 2.835533 3 9 0 2.412632 9.468902 0.000351 4 8 0 1.073049 8.393467 4.471782 5 7 0 1.117043 11.170211 5.084169 6 7 0 2.152162 10.907166 5.913772 7 7 0 2.698593 12.552136 4.461633 8 7 0 -0.511420 7.358153 6.486328 9 7 0 3.789737 4.281144 11.978239 10 6 0 3.071370 11.760407 5.501961 11 6 0 1.462967 12.146235 4.227172 12 6 0 -0.104891 10.396283 5.145443 13 6 0 -0.064391 9.169085 4.193685 14 6 0 -1.365165 8.319595 4.372361 15 6 0 -1.373822 7.104387 3.433743 16 6 0 -1.499414 7.859469 5.800560 17 6 0 -2.209225 7.235851 8.040746 18 6 0 -0.890960 7.007091 7.765446 19 6 0 2.997739 4.743601 11.268194 20 6 0 0.109634 6.428774 8.681429 21 6 0 -0.108314 6.398370 10.064287 22 6 0 0.832888 5.843379 10.916353 23 6 0 2.017405 5.315668 10.389486 24 6 0 2.251046 5.348258 9.010364 25 6 0 1.300384 5.902093 8.167257 26 6 0 0.062761 9.652289 2.751573 27 6 0 1.188338 9.325217 1.997484 28 6 0 1.313741 9.799287 0.701881 29 6 0 0.353526 10.599832 0.105906 30 6 0 -0.775062 10.932277 0.846826 31 6 0 -0.898868 10.457622 2.141316 32 1 0 4.042711 11.817929 5.972504 33 1 0 0.792875 12.525712 3.469279 34 1 0 0.904188 7.946117 5.320676 35 1 0 -2.219711 8.957234 4.136014 36 1 0 -2.757735 7.022319 8.945990 37 1 0 -1.011359 6.825672 10.485988 38 1 0 0.658382 5.825326 11.985921 39 1 0 3.169604 4.939510 8.605159 40 1 0 1.475079 5.923615 7.098080 41 1 0 1.961558 8.705146 2.430584 42 1 0 0.486096 10.953235 -0.909361 43 1 0 -1.558319 11.555529 0.432354 44 1 0 -0.946400 11.045108 4.900951 45 1 0 -0.210034 10.061670 6.177798 46 1 0 -0.494743 6.482331 3.614890 47 1 0 -2.270508 6.503157 3.600153 48 1 0 -1.365072 7.426772 2.390163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904375 0.000000 3 F 8.728009 5.419682 0.000000 4 O 4.649019 4.244138 4.790067 0.000000 5 N 5.471897 3.865456 5.515270 2.843811 0.000000 6 N 5.994129 5.174947 6.091387 3.092330 1.352370 7 N 7.660609 5.273534 5.430574 4.465089 2.190563 8 N 2.553180 5.243607 7.421135 2.764202 4.376041 9 N 9.348823 12.642926 13.125512 8.979894 10.105976 10 C 7.269366 5.813322 5.996052 4.048561 2.083813 11 C 6.606944 3.969131 5.092738 3.780891 1.344146 12 C 4.096316 3.020827 5.802579 2.419221 1.447703 13 C 4.035531 2.883952 4.879506 1.404525 2.488625 14 C 2.848940 2.997855 5.891275 2.441358 3.846302 15 C 3.717764 3.808842 5.631727 2.954052 5.045715 16 C 1.733230 4.215229 7.178914 2.944209 4.280196 17 C 1.717992 6.318752 9.539184 4.985067 5.940084 18 C 2.539596 6.326827 8.790388 4.077694 5.343491 19 C 8.191562 11.531832 12.232542 7.950922 9.114851 20 C 3.986058 7.607154 9.481945 4.744398 6.036256 21 C 4.704296 8.679959 10.819710 6.054101 7.005251 22 C 6.078609 9.902180 11.610302 6.934920 7.903813 23 C 6.760584 10.171949 11.195521 6.736755 7.951901 24 C 6.292502 9.279688 9.908892 5.591037 7.113095 25 C 4.975481 7.967071 8.980956 4.462641 6.106728 26 C 5.265255 2.373848 3.622809 2.358905 2.976004 27 C 6.429402 3.622388 2.346930 2.646432 3.596764 28 C 7.599780 4.074753 1.344938 4.030685 4.595930 29 C 7.843658 3.614741 2.351608 4.944354 5.068668 30 C 6.923958 2.342241 3.608237 4.795975 4.646692 31 C 5.600074 1.354585 4.065381 3.685141 3.637590 32 H 8.070148 6.888126 6.621306 4.774725 3.125414 33 H 6.764850 3.342822 4.899098 4.261333 2.133151 34 H 4.126521 4.781639 5.735864 0.974298 3.239757 35 H 2.848914 2.275545 6.230900 3.357505 4.114631 36 H 2.453868 7.229535 10.618047 6.047601 6.865317 37 H 4.432353 8.684102 11.342793 6.555411 7.251536 38 H 6.777292 10.756499 12.649384 7.951703 8.741416 39 H 7.114957 9.724824 9.753518 5.780153 7.445268 40 H 4.914954 7.361475 7.989107 3.627566 5.631235 41 H 6.571644 4.511184 2.587049 2.247906 3.719040 42 H 8.877828 4.500861 2.596606 5.987791 6.030554 43 H 7.363347 2.555106 4.506561 5.765389 5.380094 44 H 4.130416 2.333283 6.146820 3.360589 2.075336 45 H 3.542053 3.868075 6.737255 2.709187 2.045977 46 H 4.208360 4.652122 5.517003 2.616233 5.170382 47 H 3.467318 4.384450 6.609539 3.938576 5.954763 48 H 4.613288 3.474489 4.914524 3.348443 5.237547 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.474146 6.432809 0.000000 9 N 9.130366 11.229393 7.624240 0.000000 10 C 1.320058 1.359440 5.760660 9.919558 0.000000 11 C 2.203384 1.321552 5.650462 11.285060 2.088279 12 C 2.438364 3.602058 3.345664 9.962438 3.475137 13 C 3.300414 4.376175 2.955592 9.967224 4.273118 14 C 4.630665 5.868262 2.474289 10.036508 5.726956 15 C 5.748411 6.878887 3.182202 10.375040 6.761344 16 C 4.757655 6.437166 1.302969 8.885002 6.016523 17 C 6.084757 8.072150 2.305149 7.760263 7.402819 18 C 5.282033 7.385634 1.379651 6.862022 6.589191 19 C 8.208189 10.363010 6.482000 1.159868 9.082425 20 C 5.646932 7.874322 2.463315 5.387433 6.878024 21 C 6.531903 8.782783 3.726321 4.831217 7.725066 22 C 7.239353 9.494824 4.871019 3.508723 8.326924 23 C 7.163450 9.379228 5.079503 2.595291 8.156801 24 C 6.363970 8.531536 4.247547 3.509215 7.355099 25 C 5.554681 7.740136 2.868496 4.831971 6.675331 26 C 3.992470 4.275632 4.420536 11.308003 4.589175 27 C 4.332301 4.331963 5.187315 11.481525 4.664474 28 C 5.393900 4.861248 6.538363 12.795965 5.475036 29 C 6.087763 5.318194 7.208773 13.881126 6.152318 30 C 5.851770 5.268496 6.681905 13.747121 6.095172 31 C 4.872607 4.765772 5.351257 12.525852 5.362273 32 H 2.099313 2.151382 6.394820 9.640331 1.080844 33 H 3.231547 2.148773 6.124331 12.221149 3.147861 34 H 3.267570 5.017295 1.925719 8.129057 4.390712 35 H 5.106459 6.100742 3.316518 10.930681 6.141590 36 H 6.956541 8.969941 3.347932 7.718676 8.263733 37 H 6.897218 9.102142 4.065803 5.634887 8.115468 38 H 8.057758 10.296958 5.827823 3.491410 9.115341 39 H 6.625079 8.680019 4.887660 3.492232 7.494273 40 H 5.166895 7.237757 2.525534 5.645468 6.258106 41 H 4.125266 4.412222 4.937517 10.680438 4.472098 42 H 7.023749 6.024882 8.283470 14.883585 6.959901 43 H 6.650864 5.945554 7.440737 14.656939 6.868545 44 H 3.262809 3.968640 4.036864 10.875212 4.124966 45 H 2.522804 4.196159 2.737705 9.113604 3.756338 46 H 5.645363 6.910636 3.002083 9.651301 6.643515 47 H 6.656436 7.875547 3.486462 10.576212 7.732478 48 H 6.074529 6.861029 4.184735 11.331295 6.938711 11 12 13 14 15 11 C 0.000000 12 C 2.522644 0.000000 13 C 3.346247 1.553544 0.000000 14 C 4.760523 2.549231 1.563832 0.000000 15 C 5.839274 3.921311 2.560292 1.535516 0.000000 16 C 5.443125 2.968046 2.521197 1.506483 2.487518 17 C 7.220818 4.774864 4.810154 3.917140 4.683979 18 C 6.668670 4.355335 4.256161 3.668864 4.359618 19 C 10.331046 8.891974 8.888769 8.909274 9.276986 20 C 7.373010 5.318867 5.261125 4.931359 5.495025 21 C 8.341390 6.338639 6.491745 6.137491 6.787052 22 C 9.212390 7.410247 7.553787 7.333957 7.902478 23 C 9.216190 7.603734 7.587532 7.528025 7.942436 24 C 8.349400 6.780163 6.569654 6.589150 6.879124 25 C 7.385121 5.594989 5.322135 5.229790 5.568037 26 C 3.218343 2.512418 1.526217 2.538109 3.003486 27 C 3.606254 3.567810 2.533181 3.629283 3.682335 28 C 4.237701 4.702571 3.806455 4.778959 4.684928 29 C 4.539499 5.064436 4.351049 5.133811 5.126048 30 C 4.231927 4.383438 3.849073 4.427609 4.658690 31 C 3.574979 3.107884 2.562986 3.125084 3.624932 32 H 3.131940 4.461806 5.200852 6.636559 7.615879 33 H 1.080476 2.854816 3.539296 4.812911 5.838373 34 H 4.375954 2.655609 1.924553 2.487720 3.075444 35 H 4.872386 2.749958 2.166474 1.092104 2.154473 36 H 8.144697 5.732833 5.869166 4.953813 5.683908 37 H 8.579246 6.487863 6.780960 6.303445 7.067052 38 H 10.039892 8.262468 8.510116 8.263317 8.882882 39 H 8.603271 7.243502 6.914415 7.064396 7.216159 40 H 6.852974 5.129703 4.619367 4.608389 4.789344 41 H 3.913746 3.807967 2.725478 3.871205 3.833212 42 H 5.362975 6.109019 5.433904 6.185452 6.093889 43 H 4.886486 5.066509 4.698356 5.102179 5.371689 44 H 2.733406 1.090362 2.190349 2.807702 4.226662 45 H 3.308970 1.090311 2.180511 2.762020 4.198781 46 H 6.023896 4.220615 2.781879 2.169547 1.092038 47 H 6.795315 4.715320 3.510897 2.171497 1.092344 48 H 5.800494 4.242360 2.824910 2.173993 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734858 6.613637 5.702158 0.000000 20 C 3.596572 2.537509 1.474674 4.227566 0.000000 21 C 4.716920 3.034785 2.503547 3.719572 1.400258 22 C 5.972905 4.411637 3.775460 2.453544 2.420882 23 C 6.316422 5.202699 4.266742 1.435424 2.792142 24 C 5.538499 4.939350 3.764804 2.453764 2.421024 25 C 4.155893 3.756630 2.486858 3.720070 1.399876 26 C 3.866641 6.243111 5.748528 10.258759 6.749551 27 C 4.882194 7.240849 6.554889 10.498152 7.363973 28 C 6.137856 8.534720 7.908920 11.833967 8.745480 29 C 6.585747 8.991427 8.551321 12.879595 9.539224 30 C 5.874208 8.214187 7.955364 12.694039 9.079935 31 C 4.527817 6.848366 6.598262 11.451352 7.747372 32 H 6.812791 8.022454 7.120387 8.898450 7.200719 33 H 5.697656 7.608780 7.193575 11.235913 8.050215 34 H 2.452570 4.194830 3.175094 7.071918 3.772042 35 H 2.120054 4.267341 4.329135 9.790019 5.699101 36 H 3.489688 1.079781 2.208793 6.611404 2.940083 37 H 4.822880 2.753605 2.729242 4.584727 2.161154 38 H 6.859483 5.077120 4.648595 2.675416 3.403666 39 H 6.179941 5.875674 4.633378 2.675757 3.403990 40 H 3.778716 4.023018 2.686529 4.593558 2.150958 41 H 4.904104 7.143400 6.283391 9.740167 6.905400 42 H 7.650927 10.059231 9.629155 13.898228 10.611114 43 H 6.517819 8.773308 8.654935 13.585855 9.854589 44 H 3.356102 5.095438 4.951161 9.788106 6.059518 45 H 2.579632 3.930979 3.509236 8.030180 4.423606 46 H 2.771827 4.805771 4.202318 8.590324 5.102740 47 H 2.697399 4.501052 4.416647 9.468332 5.611593 48 H 3.440361 5.716480 5.412447 10.249535 6.538409 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407629 1.399696 0.000000 24 C 2.789277 2.426749 1.399153 0.000000 25 C 2.414424 2.789181 2.407554 1.386117 0.000000 26 C 8.005812 9.042374 8.998035 7.904792 6.702635 27 C 8.678770 9.581011 9.337533 8.131791 7.056659 28 C 10.061964 10.964300 10.698022 9.472122 8.421410 29 C 10.818268 11.820296 11.680878 10.510423 9.378202 30 C 10.293806 11.396393 11.419568 10.343208 9.121345 31 C 8.937336 10.064368 10.147741 9.122027 7.867752 32 H 7.958977 8.392845 8.117326 7.368534 6.880001 33 H 9.047131 10.005702 10.068439 9.183993 8.136393 34 H 5.091416 5.978143 5.818191 4.709213 3.526759 35 H 6.793394 8.061480 8.385706 7.534697 6.162457 36 H 2.942674 4.262019 5.272409 5.281525 4.281315 37 H 1.084394 2.133392 3.385681 3.873435 3.402009 38 H 2.146830 1.083860 2.157614 3.408535 3.873016 39 H 3.873251 3.408642 2.157054 1.083982 2.147628 40 H 3.395719 3.872732 3.390733 2.142426 1.083569 41 H 8.238871 9.026177 8.650769 7.392293 6.419009 42 H 11.896263 12.887142 12.719710 11.529604 10.419314 43 H 11.021476 12.176238 12.282758 11.252721 9.998113 44 H 6.996757 8.149167 8.469631 7.717839 6.493644 45 H 5.341808 6.429275 6.724904 6.024666 4.851948 46 H 6.461509 7.448639 7.318958 6.159271 4.927799 47 H 6.816971 7.974532 8.117351 7.144832 5.828464 48 H 7.844057 8.946178 8.937958 7.824551 6.542486 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405785 1.385300 0.000000 29 C 2.825232 2.428914 1.384944 0.000000 30 C 2.443026 2.785964 2.380709 1.390393 0.000000 31 C 1.394885 2.378961 2.720481 2.394078 1.384315 32 H 5.559172 5.491980 6.269104 7.036392 7.089985 33 H 3.050365 3.544819 3.919591 3.900554 3.445972 34 H 3.196766 3.609192 4.993521 5.877011 5.634924 35 H 2.758524 4.040238 4.998761 5.055833 4.099581 36 H 7.296762 8.316043 9.604885 10.031233 9.209518 37 H 8.304497 9.118174 10.487004 11.128940 10.480148 38 H 10.013670 10.597120 11.981295 12.807170 12.337550 39 H 8.131865 8.174424 9.461684 10.592773 10.567184 40 H 5.898286 6.137524 7.480523 8.486188 8.320337 41 H 2.146053 1.081634 2.145979 3.402900 3.867491 42 H 3.908211 3.404899 2.147718 1.083160 2.162210 43 H 3.410132 3.868857 3.377242 2.162193 1.083385 44 H 2.752848 3.993151 4.928742 4.988039 4.059312 45 H 3.461362 4.469098 5.690027 6.121691 5.431066 46 H 3.332380 3.678419 4.770580 5.475979 5.248121 47 H 4.010145 4.743014 5.666683 5.989829 5.425335 48 H 2.668754 3.205962 3.956661 4.270798 3.875379 31 32 33 34 35 31 C 0.000000 32 H 6.399034 0.000000 33 H 2.983702 4.162755 0.000000 34 H 4.434749 5.026543 4.940926 0.000000 35 H 2.823935 7.125601 4.717440 3.490634 0.000000 36 H 7.846036 8.836604 8.537477 5.235072 5.212412 37 H 9.101498 8.416519 9.218455 5.621847 6.806309 38 H 10.990880 9.139265 10.837271 6.998833 8.928231 39 H 9.422488 7.416592 9.464490 4.995961 8.072179 40 H 7.124770 6.527066 7.564475 2.752380 5.623891 41 H 3.367028 5.154203 4.128127 3.169667 4.522725 42 H 3.386796 7.794695 4.662541 6.930435 6.063104 43 H 2.135609 7.882491 3.961349 6.556485 4.572272 44 H 2.821876 5.161077 2.695727 3.633812 2.562355 45 H 4.113935 4.605696 3.796498 2.540022 3.070417 46 H 4.258835 7.390226 6.180745 2.647524 3.061410 47 H 4.432538 8.586710 6.758151 3.888577 2.512414 48 H 3.076576 7.833233 5.640959 3.742616 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.726926 2.457341 0.000000 39 H 6.291868 4.957376 4.303541 0.000000 40 H 4.747487 4.298139 4.956576 2.472077 0.000000 41 H 8.219133 8.789778 10.064596 7.332446 5.455190 42 H 11.095156 12.212008 13.878525 11.571180 9.507591 43 H 9.719599 11.124131 13.085637 11.529081 9.238607 44 H 5.985492 7.000036 8.945293 8.242632 6.076235 45 H 4.836458 5.447413 7.241205 6.599285 4.561801 46 H 5.816644 6.899041 8.475583 6.380479 4.040418 47 H 5.393042 7.007439 8.908365 7.555786 5.157595 48 H 6.714311 8.125813 9.936678 8.085539 5.700038 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475975 5.984999 4.539089 0.000000 45 H 4.538456 7.176860 6.087661 1.771927 0.000000 46 H 3.518082 6.435828 6.082521 4.762025 4.411488 47 H 4.911927 6.909253 6.005716 4.906593 4.853125 48 H 3.564034 5.172004 4.573510 4.423991 4.756363 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319007 0.0729696 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663838107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4239275012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000074 0.000056 -0.000063 Rot= 1.000000 -0.000002 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1220 611. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1331 711. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002088 0.000002698 0.000001004 2 9 -0.000001609 0.000002740 0.000001805 3 9 -0.000004165 0.000000284 0.000001020 4 8 -0.000003580 0.000004004 -0.000005847 5 7 0.000000914 -0.000004209 0.000002922 6 7 -0.000002276 -0.000000929 -0.000001796 7 7 0.000001732 -0.000000562 0.000001541 8 7 0.000000718 0.000001152 0.000002112 9 7 -0.000000396 -0.000003187 -0.000001377 10 6 0.000003793 -0.000000888 -0.000003171 11 6 0.000004610 0.000000945 -0.000001429 12 6 0.000002316 0.000003960 0.000001791 13 6 0.000003025 -0.000003836 0.000001813 14 6 0.000000398 0.000000853 0.000000367 15 6 -0.000000940 -0.000000263 -0.000000325 16 6 -0.000003729 0.000000191 -0.000001188 17 6 0.000001998 -0.000000061 0.000001869 18 6 -0.000000293 0.000000459 0.000000685 19 6 0.000001483 -0.000002320 -0.000001763 20 6 0.000000572 -0.000000935 -0.000000856 21 6 0.000001317 0.000000183 -0.000000154 22 6 -0.000001316 -0.000000694 -0.000000478 23 6 0.000000440 -0.000002817 -0.000000797 24 6 -0.000000252 -0.000001493 -0.000002230 25 6 -0.000003206 -0.000000637 -0.000000161 26 6 0.000000514 -0.000000067 0.000001090 27 6 -0.000003102 0.000000179 0.000002578 28 6 0.000002596 -0.000000632 -0.000005076 29 6 -0.000000817 0.000000209 0.000002121 30 6 -0.000001648 0.000001651 0.000001472 31 6 0.000002430 0.000000366 -0.000001000 32 1 0.000001550 -0.000002783 -0.000001124 33 1 0.000001404 -0.000000838 0.000000015 34 1 -0.000001187 -0.000001263 0.000000301 35 1 0.000000268 0.000002135 0.000000932 36 1 -0.000000241 0.000001533 0.000000987 37 1 0.000000387 0.000000380 -0.000000034 38 1 0.000000972 -0.000001391 -0.000000606 39 1 -0.000000966 -0.000001924 -0.000001387 40 1 -0.000000797 -0.000000481 -0.000000918 41 1 -0.000000771 -0.000001183 -0.000000101 42 1 -0.000000628 0.000000775 -0.000000092 43 1 0.000000242 0.000001937 0.000001060 44 1 0.000001598 0.000001516 0.000001518 45 1 0.000001165 -0.000000414 0.000000633 46 1 -0.000002585 0.000001519 0.000000422 47 1 -0.000002169 0.000001997 0.000000880 48 1 -0.000001858 0.000002140 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005993 RMS 0.000000901 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= -2.29D-09 DEPred=-3.02D-09 R= 7.58D-01 Trust test= 7.58D-01 RLast= 5.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00224 0.00354 0.00504 0.00566 Eigenvalues --- 0.00725 0.00917 0.01163 0.01403 0.01471 Eigenvalues --- 0.01744 0.01856 0.01993 0.02026 0.02057 Eigenvalues --- 0.02131 0.02151 0.02172 0.02186 0.02190 Eigenvalues --- 0.02209 0.02234 0.02263 0.02333 0.02369 Eigenvalues --- 0.02407 0.02437 0.02528 0.02597 0.02700 Eigenvalues --- 0.02973 0.03447 0.03957 0.04475 0.04564 Eigenvalues --- 0.04846 0.04988 0.05437 0.05513 0.05708 Eigenvalues --- 0.05845 0.05891 0.06733 0.06818 0.07162 Eigenvalues --- 0.08057 0.08482 0.08898 0.09064 0.12222 Eigenvalues --- 0.13261 0.13882 0.14214 0.14469 0.14831 Eigenvalues --- 0.15342 0.15571 0.15716 0.15800 0.15859 Eigenvalues --- 0.15950 0.16003 0.16045 0.16641 0.17503 Eigenvalues --- 0.18389 0.19649 0.20095 0.20528 0.21291 Eigenvalues --- 0.21371 0.22085 0.22215 0.22610 0.22911 Eigenvalues --- 0.23357 0.23649 0.23952 0.24267 0.24741 Eigenvalues --- 0.25087 0.25444 0.26506 0.27044 0.27800 Eigenvalues --- 0.28872 0.29322 0.30462 0.30776 0.31641 Eigenvalues --- 0.32370 0.32986 0.33955 0.34348 0.34499 Eigenvalues --- 0.34648 0.34834 0.35023 0.35248 0.35413 Eigenvalues --- 0.35464 0.35496 0.35592 0.35651 0.35723 Eigenvalues --- 0.35781 0.36086 0.36334 0.36902 0.37238 Eigenvalues --- 0.38314 0.38909 0.39819 0.40315 0.41564 Eigenvalues --- 0.42488 0.43180 0.43531 0.43819 0.45492 Eigenvalues --- 0.45827 0.46633 0.47301 0.47389 0.48036 Eigenvalues --- 0.48771 0.49270 0.49880 0.50180 0.50746 Eigenvalues --- 0.51707 0.52586 0.53141 0.55573 0.59853 Eigenvalues --- 0.61269 0.65128 1.27143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-4.60039591D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10664 0.01319 0.63322 0.07483 0.17212 Iteration 1 RMS(Cart)= 0.00018576 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 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54156 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65417 -0.00001 -0.00001 0.00000 -0.00002 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54007 0.00000 0.00001 0.00000 0.00001 2.54007 R9 2.73576 0.00000 -0.00001 0.00000 -0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 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D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001011 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-8.570202D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927859 6.677461 2 9 0 -2.006631 10.812451 2.835601 3 9 0 2.412506 9.468883 0.000282 4 8 0 1.072992 8.393391 4.471685 5 7 0 1.117136 11.170054 5.084226 6 7 0 2.152190 10.906936 5.913878 7 7 0 2.698827 12.551848 4.461753 8 7 0 -0.511451 7.358167 6.486301 9 7 0 3.789856 4.281564 11.978329 10 6 0 3.071492 11.760097 5.502101 11 6 0 1.463183 12.146039 4.227230 12 6 0 -0.104857 10.396222 5.145463 13 6 0 -0.064428 9.169049 4.193658 14 6 0 -1.365219 8.319590 4.372329 15 6 0 -1.373920 7.104410 3.433673 16 6 0 -1.499466 7.859422 5.800516 17 6 0 -2.209282 7.235700 8.040675 18 6 0 -0.890994 7.007046 7.765401 19 6 0 2.997837 4.743925 11.268244 20 6 0 0.109624 6.428803 8.681403 21 6 0 -0.108408 6.398266 10.064245 22 6 0 0.832822 5.843358 10.916333 23 6 0 2.017462 5.315878 10.389507 24 6 0 2.251187 5.348606 9.010402 25 6 0 1.300487 5.902343 8.167273 26 6 0 0.062706 9.652299 2.751561 27 6 0 1.188248 9.325194 1.997437 28 6 0 1.313651 9.799299 0.701843 29 6 0 0.353465 10.599918 0.105923 30 6 0 -0.775093 10.932395 0.846877 31 6 0 -0.898897 10.457697 2.141350 32 1 0 4.042812 11.817541 5.972693 33 1 0 0.793158 12.525549 3.469294 34 1 0 0.904152 7.946042 5.320585 35 1 0 -2.219748 8.957263 4.136010 36 1 0 -2.757808 7.022115 8.945897 37 1 0 -1.011550 6.825395 10.485916 38 1 0 0.658247 5.825195 11.985887 39 1 0 3.169842 4.940045 8.605228 40 1 0 1.475253 5.923973 7.098110 41 1 0 1.961443 8.705067 2.430502 42 1 0 0.486035 10.953353 -0.909334 43 1 0 -1.558323 11.555704 0.432441 44 1 0 -0.946318 11.045119 4.900995 45 1 0 -0.210026 10.061574 6.177804 46 1 0 -0.494870 6.482314 3.614813 47 1 0 -2.270635 6.503215 3.600055 48 1 0 -1.365145 7.426833 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904436 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649052 4.244136 4.790034 0.000000 5 N 5.471989 3.865503 5.515292 2.843767 0.000000 6 N 5.994161 5.174989 6.091501 3.092329 1.352365 7 N 7.660708 5.273633 5.430596 4.464997 2.190564 8 N 2.553176 5.243591 7.421124 2.764204 4.375911 9 N 9.348824 12.642833 13.125509 8.979877 10.105611 10 C 7.269417 5.813397 5.996160 4.048514 2.083813 11 C 6.607072 3.969218 5.092688 3.780790 1.344149 12 C 4.096420 3.020836 5.802582 2.419222 1.447699 13 C 4.035568 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997882 5.891254 2.441350 3.846301 15 C 3.717706 3.808882 5.631690 2.954034 5.045706 16 C 1.733227 4.215248 7.178900 2.944224 4.280183 17 C 1.717993 6.318782 9.539179 4.985103 5.940099 18 C 2.539595 6.326822 8.790383 4.077715 5.343400 19 C 8.191563 11.531746 12.232531 7.950903 9.114507 20 C 3.986055 7.607122 9.481941 4.744408 6.036077 21 C 4.704283 8.679952 10.819753 6.054169 7.005177 22 C 6.078598 9.902151 11.610340 6.934972 7.903669 23 C 6.760585 10.171880 11.195513 6.736745 7.951602 24 C 6.292508 9.279589 9.908833 5.590958 7.112677 25 C 4.975487 7.966989 8.980898 4.462561 6.106355 26 C 5.265277 2.373851 3.622808 2.358888 2.976026 27 C 6.429402 3.622389 2.346930 2.646402 3.596781 28 C 7.599785 4.074760 1.344933 4.030657 4.595962 29 C 7.843673 3.614742 2.351606 4.944325 5.068703 30 C 6.923990 2.342242 3.608237 4.795955 4.646735 31 C 5.600112 1.354588 4.065380 3.685127 3.637631 32 H 8.070170 6.888201 6.621464 4.774689 3.125411 33 H 6.765010 3.342916 4.898932 4.261199 2.133151 34 H 4.126560 4.781642 5.735834 0.974299 3.239672 35 H 2.848933 2.275567 6.230873 3.357493 4.114651 36 H 2.453863 7.229566 10.618043 6.047644 6.865354 37 H 4.432327 8.684130 11.342870 6.555525 7.251594 38 H 6.777278 10.756488 12.649451 7.951785 8.741340 39 H 7.114968 9.724691 9.753412 5.780015 7.444734 40 H 4.914971 7.361366 7.988992 3.627389 5.630749 41 H 6.571627 4.511184 2.587052 2.247869 3.719041 42 H 8.877843 4.500864 2.596602 5.987761 6.030589 43 H 7.363394 2.555110 4.506558 5.765374 5.380141 44 H 4.130576 2.333291 6.146804 3.360592 2.075338 45 H 3.542148 3.868065 6.737265 2.709209 2.045972 46 H 4.208277 4.652169 5.516998 2.616226 5.170362 47 H 3.467234 4.384472 6.609490 3.938571 5.954758 48 H 4.613248 3.474533 4.914455 3.348391 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473971 6.432651 0.000000 9 N 9.129900 11.228841 7.624244 0.000000 10 C 1.320060 1.359439 5.760479 9.918973 0.000000 11 C 2.203382 1.321551 5.650336 11.284632 2.088278 12 C 2.438351 3.602058 3.345586 9.962224 3.475131 13 C 3.300425 4.376160 2.955560 9.967152 4.273118 14 C 4.630648 5.868260 2.474294 10.036518 5.726943 15 C 5.748398 6.878866 3.182260 10.375171 6.761323 16 C 4.757604 6.437143 1.302970 8.885008 6.016475 17 C 6.084708 8.072152 2.305148 7.760264 7.402776 18 C 5.281880 7.385508 1.379651 6.862024 6.589030 19 C 8.207744 10.362499 6.482001 1.159868 9.081877 20 C 5.646676 7.874078 2.463316 5.387436 6.877741 21 C 6.531765 8.782657 3.726330 4.831213 7.724905 22 C 7.239137 9.494599 4.871026 3.508717 8.326665 23 C 7.163054 9.378795 5.079504 2.595292 8.156327 24 C 6.363434 8.530960 4.247539 3.509227 7.354474 25 C 5.554200 7.739648 2.868485 4.831981 6.674794 26 C 3.992532 4.275661 4.420518 11.307948 4.589234 27 C 4.332391 4.331974 5.187299 11.481497 4.664550 28 C 5.394008 4.861292 6.538354 12.795942 5.475144 29 C 6.087858 5.318271 7.208762 13.881081 6.152432 30 C 5.851850 5.268594 6.681895 13.747056 6.095278 31 C 4.872671 4.765853 5.351243 12.525781 5.362357 32 H 2.099312 2.151382 6.394617 9.639637 1.080842 33 H 3.231543 2.148776 6.124228 12.220768 3.147860 34 H 3.267490 5.017160 1.925727 8.129037 4.390594 35 H 5.106455 6.100780 3.316512 10.930666 6.141603 36 H 6.956512 8.969969 3.347934 7.718690 8.263712 37 H 6.897229 9.102181 4.065817 5.634880 8.115475 38 H 8.057621 10.296816 5.827834 3.491394 9.115168 39 H 6.624408 8.679274 4.887646 3.492252 7.493476 40 H 5.166292 7.237142 2.525512 5.645479 6.257440 41 H 4.125352 4.412192 4.937495 10.680425 4.472151 42 H 7.023849 6.024965 8.283463 14.883543 6.960022 43 H 6.650938 5.945669 7.440732 14.656865 6.868655 44 H 3.262788 3.968659 4.036820 10.875003 4.124963 45 H 2.522769 4.196156 2.737597 9.113379 3.756317 46 H 5.645345 6.910590 3.002138 9.651455 6.643477 47 H 6.656420 7.875533 3.486558 10.576425 7.732457 48 H 6.074516 6.861003 4.184773 11.331407 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760528 2.549245 1.563829 0.000000 15 C 5.839256 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968061 2.521201 1.506484 2.487519 17 C 7.220857 4.774909 4.810174 3.917144 4.683965 18 C 6.668587 4.355296 4.256151 3.668869 4.359652 19 C 10.330650 8.891773 8.888698 8.909280 9.277103 20 C 7.372826 5.318768 5.261093 4.931364 5.495090 21 C 8.341315 6.338618 6.491761 6.137504 6.787093 22 C 9.212233 7.410179 7.553783 7.333968 7.902541 23 C 9.215855 7.603561 7.587473 7.528031 7.942540 24 C 8.348939 6.779906 6.569542 6.589147 6.879255 25 C 7.384724 5.594754 5.322027 5.229786 5.568158 26 C 3.218334 2.512422 1.526216 2.538104 3.003483 27 C 3.606208 3.567813 2.533173 3.629262 3.682304 28 C 4.237677 4.702578 3.806453 4.778949 4.684908 29 C 4.539508 5.064436 4.351045 5.133809 5.126047 30 C 4.231974 4.383439 3.849075 4.427619 4.658710 31 C 3.575026 3.107889 2.562990 3.125096 3.624953 32 H 3.131939 4.461795 5.200855 6.636537 7.615852 33 H 1.080476 2.854822 3.539244 4.812915 5.838343 34 H 4.375833 2.655588 1.924541 2.487724 3.075450 35 H 4.872432 2.749974 2.166467 1.092105 2.154476 36 H 8.144764 5.732891 5.869191 4.953813 5.683883 37 H 8.579319 6.487938 6.781023 6.303463 7.067056 38 H 10.039808 8.262446 8.510138 8.263334 8.882930 39 H 8.602669 7.243170 6.914256 7.064385 7.216317 40 H 6.852459 5.129385 4.619196 4.608377 4.789500 41 H 3.913667 3.807968 2.725464 3.871172 3.833159 42 H 5.362985 6.109019 5.433900 6.185452 6.093891 43 H 4.886555 5.066512 4.698362 5.102200 5.371725 44 H 2.733437 1.090361 2.190364 2.807752 4.226708 45 H 3.308982 1.090311 2.180513 2.762013 4.198776 46 H 6.023854 4.220625 2.781886 2.169544 1.092036 47 H 6.795307 4.715335 3.510895 2.171498 1.092344 48 H 5.800463 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453545 2.420883 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866642 6.243124 5.748521 10.258705 6.749530 27 C 4.882183 7.240850 6.554881 10.498119 7.363960 28 C 6.137852 8.534726 7.908919 11.833939 8.745473 29 C 6.585747 8.991435 8.551316 12.879548 9.539209 30 C 5.874217 8.214206 7.955361 12.693977 9.079915 31 C 4.527827 6.848387 6.598258 11.451285 7.747347 32 H 6.812724 8.022374 7.120190 8.897801 7.200387 33 H 5.697672 7.608854 7.193523 11.235564 8.050069 34 H 2.452595 4.194871 3.175121 7.071897 3.772054 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208799 6.611421 2.940092 37 H 4.822888 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675413 3.403667 39 H 6.179937 5.875690 4.633378 2.675762 3.403989 40 H 3.778712 4.023040 2.686531 4.593561 2.150956 41 H 4.904081 7.143391 6.283377 9.740146 6.905388 42 H 7.650929 10.059241 9.629152 13.898185 10.611101 43 H 6.517837 8.773335 8.654937 13.585786 9.854570 44 H 3.356155 5.095521 4.951153 9.787914 6.059445 45 H 2.579627 3.931014 3.509177 8.029966 4.423484 46 H 2.771812 4.805731 4.202338 8.590460 5.102804 47 H 2.697411 4.501045 4.416714 9.468528 5.611708 48 H 3.440361 5.716471 5.412472 10.249632 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005832 9.042378 8.997991 7.904702 6.702552 27 C 8.678803 9.581034 9.337508 8.131714 7.056584 28 C 10.062000 10.964327 10.698002 9.472053 8.421347 29 C 10.818289 11.820304 11.680842 10.510346 9.378135 30 C 10.293817 11.396387 11.419519 10.343124 9.121275 31 C 8.937344 10.064358 10.147687 9.121936 7.867673 32 H 7.958767 8.392525 8.116767 7.367816 6.879396 33 H 9.047088 10.005580 10.068149 9.183585 8.136046 34 H 5.091483 5.978191 5.818178 4.709132 3.526673 35 H 6.793393 8.061473 8.385693 7.534677 6.162440 36 H 2.942653 4.262007 5.272425 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026212 8.650752 7.392217 6.418931 42 H 11.896286 12.887152 12.719678 11.529532 10.419252 43 H 11.021482 12.176225 12.282705 11.252638 9.998046 44 H 6.996748 8.149107 8.469472 7.717611 6.493446 45 H 5.341776 6.429194 6.724714 6.024388 4.851684 46 H 6.461547 7.448706 7.319076 6.159424 4.927937 47 H 6.817037 7.974633 8.117525 7.145058 5.828674 48 H 7.844091 8.946229 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559245 5.492085 6.269249 7.036539 7.090112 33 H 3.050290 3.544677 3.919456 3.900468 3.445958 34 H 3.196752 3.609166 4.993498 5.876990 5.634912 35 H 2.758508 4.040211 4.998744 5.055822 4.099582 36 H 7.296777 8.316046 9.604892 10.031242 9.209537 37 H 8.304556 9.118245 10.487075 11.128996 10.480193 38 H 10.013699 10.597171 11.981348 12.807202 12.337565 39 H 8.131731 8.174298 9.461569 10.592655 10.567062 40 H 5.898151 6.137388 7.480407 8.486079 8.320232 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752842 3.993139 4.928732 4.988021 4.059298 45 H 3.461362 4.469105 5.690038 6.121689 5.431060 46 H 3.332401 3.678418 4.770590 5.476006 5.248163 47 H 4.010130 4.742975 5.666649 5.989810 5.425335 48 H 2.668728 3.205897 3.956611 4.270781 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399129 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434741 5.026423 4.940797 0.000000 35 H 2.823937 7.125605 4.717497 3.490635 0.000000 36 H 7.846058 8.836542 8.537583 5.235120 5.212419 37 H 9.101543 8.416489 9.218553 5.621958 6.806314 38 H 10.990891 9.139037 10.837218 6.998908 8.928229 39 H 9.422359 7.415677 9.463949 4.995824 8.072152 40 H 7.124655 6.526336 7.564017 2.752183 5.623869 41 H 3.367027 5.154290 4.127961 3.169632 4.522690 42 H 3.386795 7.794856 4.662457 6.930413 6.063096 43 H 2.135611 7.882618 3.961381 6.556478 4.572287 44 H 2.821870 5.161066 2.695778 3.633809 2.562413 45 H 4.113930 4.605662 3.796522 2.540018 3.070408 46 H 4.258874 7.390183 6.180686 2.647531 3.061409 47 H 4.432540 8.586680 6.758138 3.888605 2.512407 48 H 3.076590 7.833215 5.640907 3.742593 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789855 10.064660 7.332317 5.455037 42 H 11.095166 12.212064 13.878558 11.571067 9.507490 43 H 9.719626 11.124170 13.085643 11.528962 9.238513 44 H 5.985590 7.000119 8.945274 8.242333 6.075973 45 H 4.836511 5.447488 7.241176 6.598936 4.561454 46 H 5.816591 6.899038 8.475634 6.380671 4.040605 47 H 5.393016 7.007437 8.908437 7.556061 5.157866 48 H 6.714292 8.125818 9.936719 8.085665 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984979 4.539077 0.000000 45 H 4.538465 7.176858 6.087654 1.771928 0.000000 46 H 3.518054 6.435858 6.082575 4.762064 4.411481 47 H 4.911873 6.909236 6.005732 4.906643 4.853124 48 H 3.563945 5.171993 4.573549 4.424022 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726114652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301550347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000048 -0.000067 0.000084 Rot= 1.000000 0.000003 0.000000 -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 6.22D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3664 3663. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002092 0.000001310 2 9 0.000000463 0.000001826 0.000001212 3 9 -0.000001556 -0.000000606 -0.000000744 4 8 -0.000000401 -0.000000328 -0.000000138 5 7 0.000001462 -0.000000503 0.000000083 6 7 0.000001840 -0.000001159 -0.000000501 7 7 0.000002342 -0.000001473 -0.000000312 8 7 -0.000000247 0.000000386 0.000000105 9 7 -0.000000008 -0.000003167 -0.000001923 10 6 0.000001985 -0.000001646 -0.000000580 11 6 0.000001766 -0.000000532 0.000000042 12 6 0.000001093 0.000000224 0.000000394 13 6 -0.000000150 0.000000366 0.000000187 14 6 -0.000000633 0.000001235 0.000000706 15 6 -0.000001757 0.000001352 0.000000492 16 6 -0.000000417 0.000001156 0.000000607 17 6 0.000000191 0.000001126 0.000000705 18 6 -0.000000056 0.000000508 0.000000432 19 6 -0.000000190 -0.000002412 -0.000001684 20 6 -0.000000092 -0.000000283 -0.000000066 21 6 0.000000436 -0.000000353 -0.000000295 22 6 0.000000580 -0.000001078 -0.000000578 23 6 -0.000000076 -0.000001759 -0.000001030 24 6 -0.000000597 -0.000001753 -0.000001212 25 6 -0.000000533 -0.000000959 -0.000000727 26 6 -0.000000516 0.000000663 0.000000176 27 6 -0.000000807 -0.000000055 -0.000000320 28 6 -0.000001057 0.000000046 -0.000000101 29 6 -0.000000918 0.000000791 0.000000282 30 6 -0.000000312 0.000001305 0.000000784 31 6 -0.000000116 0.000001360 0.000000750 32 1 0.000002318 -0.000002447 -0.000001026 33 1 0.000001681 0.000000020 0.000000325 34 1 -0.000000392 -0.000000409 -0.000000287 35 1 -0.000000206 0.000001781 0.000001131 36 1 0.000000463 0.000001488 0.000001001 37 1 0.000000986 0.000000180 0.000000292 38 1 0.000000913 -0.000001078 -0.000000498 39 1 -0.000001053 -0.000002260 -0.000001627 40 1 -0.000001014 -0.000000973 -0.000000832 41 1 -0.000001079 -0.000000619 -0.000000628 42 1 -0.000001018 0.000000778 0.000000265 43 1 -0.000000088 0.000001861 0.000001179 44 1 0.000001365 0.000000891 0.000000838 45 1 0.000001224 0.000000245 0.000000459 46 1 -0.000002012 0.000000745 0.000000040 47 1 -0.000002022 0.000001921 0.000000757 48 1 -0.000001935 0.000001506 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000201 RMS 0.000000054 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -8.38D-10 DEPred=-8.57D-10 R= 9.78D-01 Trust test= 9.78D-01 RLast= 4.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00001 0.00191 0.00224 0.00361 0.00450 Eigenvalues --- 0.00580 0.00869 0.01061 0.01110 0.01270 Eigenvalues --- 0.01415 0.01675 0.01852 0.01961 0.02044 Eigenvalues --- 0.02088 0.02132 0.02141 0.02159 0.02171 Eigenvalues --- 0.02184 0.02229 0.02250 0.02310 0.02374 Eigenvalues --- 0.02395 0.02431 0.02467 0.02579 0.02703 Eigenvalues --- 0.02799 0.03173 0.03469 0.04161 0.04505 Eigenvalues --- 0.04740 0.04888 0.05180 0.05306 0.05507 Eigenvalues --- 0.05538 0.05885 0.06308 0.06599 0.07576 Eigenvalues --- 0.07749 0.08589 0.08863 0.09293 0.10979 Eigenvalues --- 0.12303 0.12985 0.13556 0.14002 0.14629 Eigenvalues --- 0.15301 0.15541 0.15707 0.15838 0.15859 Eigenvalues --- 0.15942 0.15974 0.16052 0.16674 0.17220 Eigenvalues --- 0.17782 0.18302 0.19422 0.20141 0.20761 Eigenvalues --- 0.21062 0.21938 0.22195 0.22337 0.22620 Eigenvalues --- 0.23115 0.23671 0.23887 0.24078 0.24624 Eigenvalues --- 0.24785 0.25320 0.25794 0.26827 0.27420 Eigenvalues --- 0.27927 0.28610 0.29921 0.30228 0.30520 Eigenvalues --- 0.31871 0.32711 0.33394 0.34226 0.34436 Eigenvalues --- 0.34578 0.34700 0.34883 0.35016 0.35465 Eigenvalues --- 0.35489 0.35496 0.35560 0.35595 0.35663 Eigenvalues --- 0.35842 0.36262 0.36437 0.36672 0.37257 Eigenvalues --- 0.37740 0.38700 0.39771 0.40230 0.41246 Eigenvalues --- 0.42335 0.43181 0.43759 0.44196 0.45500 Eigenvalues --- 0.45858 0.46628 0.47101 0.47726 0.47885 Eigenvalues --- 0.48162 0.48728 0.50546 0.50560 0.51083 Eigenvalues --- 0.52226 0.52701 0.55061 0.56236 0.60084 Eigenvalues --- 0.61429 0.66692 1.27258 Eigenvalue 1 is 5.33D-06 Eigenvector: D6 D67 D5 D65 D7 1 0.29819 -0.27555 0.27390 -0.26507 0.26326 D63 D70 D18 D17 D68 1 -0.26049 -0.18994 0.17514 0.17314 -0.17228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-2.41360997D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.16955 0.11566 0.01546 0.87470 0.16374 Iteration 1 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27531 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00001 0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00001 0.00001 1.86037 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86967 0.00000 0.00000 0.00001 0.00001 1.86968 A24 1.91498 0.00000 0.00000 0.00000 -0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 -0.00001 1.88995 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00001 0.00001 2.14647 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2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00001 0.00001 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 -0.00001 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11825 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 A85 3.14186 0.00000 0.00000 0.00002 0.00001 3.14187 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 -0.00001 0.00002 0.00002 3.12762 D3 0.00806 0.00000 0.00000 0.00003 0.00003 0.00809 D4 -3.11312 0.00000 0.00000 -0.00002 -0.00002 -3.11314 D5 1.26510 0.00000 -0.00001 0.00009 0.00008 1.26518 D6 -0.84828 0.00000 -0.00001 0.00010 0.00009 -0.84820 D7 -2.94935 0.00000 -0.00001 0.00009 0.00008 -2.94927 D8 0.00506 0.00000 0.00000 -0.00001 -0.00001 0.00505 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14006 D12 -3.08136 0.00000 0.00001 0.00000 0.00000 -3.08136 D13 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3.07524 D32 -1.09164 0.00000 0.00000 0.00001 0.00001 -1.09163 D33 3.07715 0.00000 0.00000 0.00001 0.00001 3.07716 D34 -1.08394 0.00000 0.00000 0.00001 0.00001 -1.08393 D35 1.03238 0.00000 0.00000 0.00001 0.00001 1.03239 D36 -1.11090 0.00000 0.00000 0.00000 0.00000 -1.11089 D37 1.01120 0.00000 0.00000 0.00001 0.00000 1.01121 D38 3.12752 0.00000 0.00000 0.00000 0.00000 3.12752 D39 -1.04249 0.00000 0.00000 0.00001 0.00000 -1.04248 D40 1.08931 0.00000 0.00000 0.00001 0.00001 1.08932 D41 -3.13075 0.00000 0.00000 0.00001 0.00001 -3.13074 D42 3.12819 0.00000 0.00000 0.00001 0.00001 3.12820 D43 -1.02320 0.00000 0.00000 0.00002 0.00002 -1.02318 D44 1.03993 0.00000 0.00000 0.00001 0.00001 1.03995 D45 1.02362 0.00000 0.00000 0.00002 0.00002 1.02363 D46 -3.12778 0.00000 0.00000 0.00002 0.00002 -3.12775 D47 -1.06464 0.00000 0.00000 0.00002 0.00002 -1.06462 D48 -0.02872 0.00000 0.00000 -0.00001 -0.00001 -0.02872 D49 -3.13846 0.00000 0.00000 -0.00001 -0.00001 -3.13847 D50 2.04351 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00001 -3.11604 D88 0.01588 0.00000 0.00000 0.00001 0.00001 0.01590 D89 3.13794 0.00000 0.00000 -0.00001 0.00000 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00001 0.00001 -3.13157 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 -0.00002 -0.00002 3.14077 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 -0.00002 -0.00001 -3.13506 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00001 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00224 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00002 0.00002 3.14026 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.934847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927937 6.677475 2 9 0 -2.006623 10.812431 2.835617 3 9 0 2.412537 9.468950 0.000296 4 8 0 1.072993 8.393355 4.471680 5 7 0 1.117136 11.170022 5.084252 6 7 0 2.152209 10.906877 5.913866 7 7 0 2.698800 12.551861 4.461802 8 7 0 -0.511483 7.358089 6.486267 9 7 0 3.789888 4.281660 11.978330 10 6 0 3.071494 11.760061 5.502101 11 6 0 1.463152 12.146058 4.227295 12 6 0 -0.104852 10.396179 5.145481 13 6 0 -0.064421 9.169016 4.193656 14 6 0 -1.365222 8.319562 4.372314 15 6 0 -1.373915 7.104387 3.433646 16 6 0 -1.499488 7.859395 5.800499 17 6 0 -2.209289 7.235733 8.040674 18 6 0 -0.891017 7.007017 7.765385 19 6 0 2.997867 4.743997 11.268231 20 6 0 0.109603 6.428779 8.681387 21 6 0 -0.108398 6.398316 10.064236 22 6 0 0.832846 5.843441 10.916327 23 6 0 2.017469 5.315913 10.389494 24 6 0 2.251162 5.348569 9.010379 25 6 0 1.300450 5.902281 8.167250 26 6 0 0.062717 9.652295 2.751566 27 6 0 1.188267 9.325212 1.997442 28 6 0 1.313676 9.799341 0.701855 29 6 0 0.353478 10.599956 0.105944 30 6 0 -0.775090 10.932404 0.846896 31 6 0 -0.898888 10.457693 2.141362 32 1 0 4.042829 11.817483 5.972667 33 1 0 0.793097 12.525600 3.469399 34 1 0 0.904114 7.945939 5.320535 35 1 0 -2.219746 8.957235 4.135990 36 1 0 -2.757811 7.022206 8.945912 37 1 0 -1.011515 6.825492 10.485910 38 1 0 0.658296 5.825342 11.985888 39 1 0 3.169807 4.939988 8.605199 40 1 0 1.475198 5.923867 7.098083 41 1 0 1.961465 8.705081 2.430498 42 1 0 0.486041 10.953402 -0.909312 43 1 0 -1.558327 11.555705 0.432460 44 1 0 -0.946317 11.045074 4.901026 45 1 0 -0.210025 10.061505 6.177814 46 1 0 -0.494864 6.482293 3.614788 47 1 0 -2.270628 6.503188 3.600017 48 1 0 -1.365135 7.426817 2.390079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904377 0.000000 3 F 8.728010 5.419682 0.000000 4 O 4.649044 4.244132 4.790048 0.000000 5 N 5.471915 3.865501 5.515280 2.843778 0.000000 6 N 5.994106 5.174980 6.091446 3.092313 1.352362 7 N 7.660634 5.273624 5.430592 4.465033 2.190568 8 N 2.553176 5.243583 7.421148 2.764218 4.375943 9 N 9.348828 12.642773 13.125486 8.979831 10.105517 10 C 7.269355 5.813382 5.996105 4.048516 2.083809 11 C 6.606989 3.969214 5.092716 3.780836 1.344153 12 C 4.096343 3.020839 5.802580 2.419221 1.447701 13 C 4.035543 2.883961 4.879503 1.404513 2.488627 14 C 2.848941 2.997871 5.891273 2.441354 3.846307 15 C 3.717763 3.808877 5.631720 2.954033 5.045713 16 C 1.733222 4.215226 7.178924 2.944237 4.280185 17 C 1.717994 6.318739 9.539194 4.985097 5.940048 18 C 2.539596 6.326797 8.790404 4.077716 5.343386 19 C 8.191567 11.531686 12.232504 7.950853 9.114414 20 C 3.986056 7.607091 9.481955 4.744398 6.036049 21 C 4.704278 8.679896 10.819741 6.054135 7.005095 22 C 6.078594 9.902086 11.610318 6.934927 7.903568 23 C 6.760587 10.171828 11.195501 6.736706 7.951528 24 C 6.292515 9.279558 9.908843 5.590938 7.112651 25 C 4.975494 7.966969 8.980924 4.462558 6.106355 26 C 5.265259 2.373846 3.622810 2.358894 2.976024 27 C 6.429403 3.622386 2.346932 2.646412 3.596773 28 C 7.599787 4.074760 1.344931 4.030670 4.595954 29 C 7.843656 3.614739 2.351608 4.944335 5.068698 30 C 6.923954 2.342238 3.608240 4.795961 4.646737 31 C 5.600077 1.354586 4.065380 3.685131 3.637632 32 H 8.070116 6.888184 6.621381 4.774677 3.125407 33 H 6.764910 3.342912 4.899018 4.261262 2.133152 34 H 4.126537 4.781629 5.735839 0.974298 3.239741 35 H 2.848923 2.275553 6.230880 3.357496 4.114658 36 H 2.453859 7.229508 10.618056 6.047633 6.865276 37 H 4.432318 8.684061 11.342844 6.555481 7.251483 38 H 6.777269 10.756408 12.649414 7.951729 8.741209 39 H 7.114976 9.724663 9.753425 5.779996 7.444720 40 H 4.914986 7.361368 7.989042 3.627414 5.630796 41 H 6.571642 4.511182 2.587053 2.247883 3.719037 42 H 8.877825 4.500859 2.596607 5.987773 6.030589 43 H 7.363349 2.555111 4.506558 5.765379 5.380150 44 H 4.130473 2.333299 6.146806 3.360590 2.075337 45 H 3.542056 3.868066 6.737260 2.709197 2.045982 46 H 4.208338 4.652162 5.517033 2.616219 5.170365 47 H 3.467323 4.384470 6.609521 3.938569 5.954765 48 H 4.613296 3.474534 4.914486 3.348392 5.237540 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.474013 6.432701 0.000000 9 N 9.129799 11.228754 7.624236 0.000000 10 C 1.320060 1.359437 5.760526 9.918877 0.000000 11 C 2.203381 1.321551 5.650378 11.284547 2.088274 12 C 2.438351 3.602062 3.345600 9.962137 3.475130 13 C 3.300415 4.376179 2.955568 9.967101 4.273115 14 C 4.630648 5.868274 2.474287 10.036498 5.726945 15 C 5.748389 6.878887 3.182239 10.375176 6.761322 16 C 4.757614 6.437156 1.302973 8.885004 6.016487 17 C 6.084676 8.072106 2.305147 7.760271 7.402741 18 C 5.281881 7.385509 1.379653 6.862022 6.589035 19 C 8.207646 10.362416 6.481990 1.159868 9.081786 20 C 5.646660 7.874069 2.463314 5.387435 6.877734 21 C 6.531695 8.782582 3.726326 4.831213 7.724837 22 C 7.239042 9.494503 4.871018 3.508719 8.326571 23 C 7.162980 9.378736 5.079495 2.595293 8.156263 24 C 6.363409 8.530964 4.247531 3.509232 7.354467 25 C 5.554207 7.739680 2.868480 4.831982 6.674818 26 C 3.992506 4.275668 4.420529 11.307905 4.589212 27 C 4.332346 4.331980 5.187318 11.481462 4.664512 28 C 5.393962 4.861290 6.538374 12.795911 5.475099 29 C 6.087824 5.318268 7.208771 13.881043 6.152396 30 C 5.851830 5.268596 6.681895 13.747009 6.095257 31 C 4.872653 4.765852 5.351245 12.525732 5.362338 32 H 2.099310 2.151380 6.394664 9.639533 1.080843 33 H 3.231542 2.148780 6.124262 12.220688 3.147859 34 H 3.267559 5.017254 1.925724 8.129014 4.390675 35 H 5.106461 6.100786 3.316509 10.930645 6.141605 36 H 6.956456 8.969891 3.347935 7.718712 8.263650 37 H 6.897133 9.102067 4.065813 5.634879 8.115374 38 H 8.057496 10.296679 5.827824 3.491400 9.115038 39 H 6.624390 8.679297 4.887635 3.492265 7.493483 40 H 5.166343 7.237229 2.525512 5.645481 6.257514 41 H 4.125305 4.412208 4.937522 10.680398 4.472115 42 H 7.023819 6.024968 8.283472 14.883510 6.959992 43 H 6.650930 5.945676 7.440728 14.656816 6.868644 44 H 3.262792 3.968653 4.036821 10.874909 4.124961 45 H 2.522790 4.196169 2.737604 9.113282 3.756334 46 H 5.645326 6.910614 3.002113 9.651462 6.643471 47 H 6.656415 7.875553 3.486529 10.576444 7.732458 48 H 6.074505 6.861027 4.184758 11.331409 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346250 1.553555 0.000000 14 C 4.760546 2.549246 1.563833 0.000000 15 C 5.839287 3.921325 2.560289 1.535520 0.000000 16 C 5.443131 2.968051 2.521204 1.506483 2.487528 17 C 7.220802 4.774852 4.810155 3.917142 4.683995 18 C 6.668578 4.355269 4.256143 3.668865 4.359660 19 C 10.330568 8.891686 8.888645 8.909258 9.277103 20 C 7.372808 5.318729 5.261075 4.931356 5.495093 21 C 8.341234 6.338538 6.491720 6.137488 6.787105 22 C 9.212134 7.410085 7.553730 7.333947 7.902550 23 C 9.215793 7.603487 7.587429 7.528011 7.942541 24 C 8.348934 6.779867 6.569517 6.589132 6.879246 25 C 7.384745 5.594736 5.322018 5.229778 5.568150 26 C 3.218361 2.512424 1.526220 2.538112 3.003494 27 C 3.606241 3.567811 2.533176 3.629277 3.682325 28 C 4.237705 4.702579 3.806459 4.778965 4.684934 29 C 4.539531 5.064438 4.351048 5.133814 5.126060 30 C 4.231994 4.383445 3.849076 4.427615 4.658710 31 C 3.575042 3.107895 2.562993 3.125096 3.624957 32 H 3.131936 4.461794 5.200842 6.636535 7.615840 33 H 1.080477 2.854820 3.539285 4.812936 5.838387 34 H 4.375922 2.655622 1.924535 2.487690 3.075382 35 H 4.872439 2.749983 2.166472 1.092103 2.154475 36 H 8.144675 5.732814 5.869164 4.953810 5.683925 37 H 8.579199 6.487836 6.780970 6.303444 7.067075 38 H 10.039672 8.262331 8.510074 8.263308 8.882944 39 H 8.602683 7.243138 6.914233 7.064369 7.216300 40 H 6.852534 5.129404 4.619211 4.608378 4.789485 41 H 3.913709 3.807967 2.725468 3.871191 3.833183 42 H 5.363012 6.109024 5.433904 6.185455 6.093901 43 H 4.886576 5.066523 4.698365 5.102192 5.371718 44 H 2.733426 1.090361 2.190367 2.807746 4.226708 45 H 3.308988 1.090311 2.180509 2.762005 4.198767 46 H 6.023888 4.220620 2.781879 2.169545 1.092037 47 H 6.795334 4.715338 3.510896 2.171501 1.092343 48 H 5.800500 4.242365 2.824890 2.173994 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734856 6.613648 5.702158 0.000000 20 C 3.596575 2.537508 1.474672 4.227567 0.000000 21 C 4.716921 3.034767 2.503542 3.719577 1.400259 22 C 5.972901 4.411626 3.775453 2.453555 2.420880 23 C 6.316421 5.202706 4.266740 1.435425 2.792142 24 C 5.538497 4.939366 3.764803 2.453767 2.421026 25 C 4.155894 3.756645 2.486858 3.720072 1.399876 26 C 3.866648 6.243112 5.748521 10.258659 6.749520 27 C 4.882201 7.240854 6.554893 10.498081 7.363963 28 C 6.137870 8.534731 7.908932 11.833905 8.745479 29 C 6.585751 8.991425 8.551317 12.879508 9.539204 30 C 5.874208 8.214180 7.955350 12.693928 9.079899 31 C 4.527820 6.848362 6.598247 11.451234 7.747330 32 H 6.812736 8.022348 7.120200 8.897704 7.200386 33 H 5.697670 7.608783 7.193504 11.235485 8.050043 34 H 2.452582 4.194857 3.175116 7.071868 3.772048 35 H 2.120050 4.267345 4.329131 9.789980 5.699086 36 H 3.489683 1.079781 2.208800 6.611447 2.940101 37 H 4.822878 2.753569 2.729236 4.584734 2.161155 38 H 6.859479 5.077102 4.648588 2.675430 3.403665 39 H 6.179935 5.875696 4.633377 2.675765 3.403991 40 H 3.778723 4.023048 2.686536 4.593555 2.150962 41 H 4.904109 7.143407 6.283399 9.740115 6.905400 42 H 7.650932 10.059230 9.629154 13.898148 10.611098 43 H 6.517822 8.773302 8.654921 13.585735 9.854549 44 H 3.356129 5.095446 4.951113 9.787822 6.059395 45 H 2.579607 3.930941 3.509136 8.029870 4.423430 46 H 2.771824 4.805766 4.202348 8.590461 5.102809 47 H 2.697419 4.501091 4.416725 9.468542 5.611715 48 H 3.440369 5.716497 5.412480 10.249629 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399704 0.000000 24 C 2.789284 2.426759 1.399157 0.000000 25 C 2.414427 2.789183 2.407554 1.386116 0.000000 26 C 8.005798 9.042333 8.997956 7.904687 6.702553 27 C 8.678780 9.581000 9.337483 8.131710 7.056597 28 C 10.061980 10.964295 10.697981 9.472054 8.421363 29 C 10.818258 11.820263 11.680813 10.510340 9.378143 30 C 10.293774 11.396335 11.419481 10.343107 9.121271 31 C 8.937301 10.064305 10.147647 9.121916 7.867667 32 H 7.958705 8.392433 8.116702 7.367809 6.879422 33 H 9.046998 10.005476 10.068087 9.183582 8.136065 34 H 5.091465 5.978166 5.818156 4.709120 3.526670 35 H 6.793376 8.061451 8.385674 7.534663 6.162432 36 H 2.942665 4.262023 5.272444 5.281575 4.281358 37 H 1.084393 2.133388 3.385685 3.873442 3.402011 38 H 2.146827 1.083862 2.157624 3.408547 3.873020 39 H 3.873259 3.408655 2.157061 1.083983 2.147628 40 H 3.395724 3.872735 3.390731 2.142420 1.083568 41 H 8.238899 9.026188 8.650735 7.392221 6.418952 42 H 11.896256 12.887114 12.719653 11.529530 10.419263 43 H 11.021437 12.176171 12.282665 11.252618 9.998038 44 H 6.996657 8.149003 8.469392 7.717566 6.493419 45 H 5.341682 6.429086 6.724628 6.024336 4.851652 46 H 6.461562 7.448719 7.319078 6.159414 4.927927 47 H 6.817064 7.974660 8.117536 7.145050 5.828661 48 H 7.844099 8.946234 8.938041 7.824646 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405792 1.385306 0.000000 29 C 2.825229 2.428912 1.384946 0.000000 30 C 2.443024 2.785964 2.380716 1.390394 0.000000 31 C 1.394883 2.378959 2.720487 2.394073 1.384312 32 H 5.559211 5.492026 6.269181 7.036486 7.090080 33 H 3.050348 3.544757 3.919540 3.900539 3.446013 34 H 3.196749 3.609167 4.993500 5.876987 5.634904 35 H 2.758510 4.040216 4.998750 5.055818 4.099569 36 H 7.296758 8.316045 9.604893 10.031224 9.209500 37 H 8.304509 9.118209 10.487041 11.128948 10.480135 38 H 10.013641 10.597123 11.981302 12.807144 12.337497 39 H 8.131719 8.174297 9.461573 10.592653 10.567049 40 H 5.898176 6.137427 7.480449 8.486111 8.320251 41 H 2.146053 1.081635 2.145982 3.402900 3.867492 42 H 3.908210 3.404900 2.147718 1.083162 2.162211 43 H 3.410132 3.868856 3.377245 2.162189 1.083384 44 H 2.752847 3.993141 4.928738 4.988027 4.059308 45 H 3.461360 4.469100 5.690036 6.121688 5.431063 46 H 3.332411 3.678441 4.770619 5.476023 5.248166 47 H 4.010142 4.742996 5.666674 5.989824 5.425335 48 H 2.668742 3.205921 3.956640 4.270798 3.875398 31 32 33 34 35 31 C 0.000000 32 H 6.399101 0.000000 33 H 2.983745 4.162756 0.000000 34 H 4.434734 5.026496 4.940883 0.000000 35 H 2.823931 7.125605 4.717499 3.490611 0.000000 36 H 7.846023 8.836491 8.537475 5.235106 5.212408 37 H 9.101487 8.416396 9.218421 5.621933 6.806294 38 H 10.990824 9.138908 10.837076 6.998878 8.928202 39 H 9.422342 7.415681 9.463968 4.995810 8.072136 40 H 7.124672 6.526407 7.564091 2.752197 5.623871 41 H 3.367027 5.154230 4.128046 3.169638 4.522700 42 H 3.386793 7.794807 4.662532 6.930412 6.063088 43 H 2.135611 7.882599 3.961426 6.556470 4.572271 44 H 2.821881 5.161067 2.695751 3.633830 2.562416 45 H 4.113932 4.605682 3.796515 2.540049 3.070413 46 H 4.258877 7.390163 6.180740 2.647446 3.061406 47 H 4.432545 8.586671 6.758174 3.888534 2.512409 48 H 3.076598 7.833196 5.640965 3.742533 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726916 2.457336 0.000000 39 H 6.291929 4.957383 4.303557 0.000000 40 H 4.747546 4.298144 4.956579 2.472067 0.000000 41 H 8.219140 8.789831 10.064623 7.332322 5.455085 42 H 11.095148 12.212018 13.878503 11.571070 9.507524 43 H 9.719580 11.124108 13.085572 11.528947 9.238528 44 H 5.985489 7.000004 8.945148 8.242296 6.075982 45 H 4.836417 5.447372 7.241049 6.598894 4.561460 46 H 5.816641 6.899060 8.475652 6.380651 4.040585 47 H 5.393081 7.007479 8.908474 7.556041 5.157837 48 H 6.714329 8.125830 9.936728 8.085650 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287907 0.000000 43 H 4.950469 2.518444 0.000000 44 H 4.475967 5.984988 4.539095 0.000000 45 H 4.538461 7.176861 6.087663 1.771926 0.000000 46 H 3.518080 6.435874 6.082571 4.762057 4.411461 47 H 4.911895 6.909245 6.005723 4.906643 4.853116 48 H 3.563967 5.172004 4.573544 4.424031 4.756343 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774658 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): 0.2318996 0.0729723 0.0655484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4743371323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4318807144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000030 0.000013 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 0.000000084 0.000001079 2 9 -0.000001072 0.000002235 0.000001622 3 9 -0.000000858 -0.000000782 -0.000001223 4 8 -0.000000520 -0.000001736 -0.000002023 5 7 -0.000000764 0.000001422 -0.000001372 6 7 0.000003411 -0.000001804 -0.000000687 7 7 0.000000338 -0.000001869 -0.000000561 8 7 -0.000002660 0.000002061 0.000000353 9 7 0.000000002 -0.000002539 -0.000003113 10 6 0.000004994 -0.000002030 0.000001538 11 6 -0.000000569 -0.000002811 -0.000000128 12 6 0.000001069 -0.000000553 -0.000000816 13 6 -0.000002390 0.000004752 -0.000000058 14 6 -0.000000387 -0.000000043 -0.000001921 15 6 -0.000000828 0.000002073 0.000001768 16 6 0.000004891 0.000000162 0.000001019 17 6 -0.000001116 0.000004150 0.000002193 18 6 0.000001127 -0.000000456 -0.000002542 19 6 -0.000001887 -0.000002945 0.000000316 20 6 0.000001578 -0.000000590 -0.000001047 21 6 0.000001238 0.000000226 -0.000002349 22 6 0.000005281 -0.000004129 -0.000000431 23 6 -0.000000957 -0.000000483 -0.000002080 24 6 -0.000000965 -0.000000884 0.000002275 25 6 -0.000003314 -0.000000356 -0.000000263 26 6 0.000001271 -0.000001473 0.000001207 27 6 -0.000000298 0.000000189 -0.000001588 28 6 -0.000004667 0.000001163 0.000001590 29 6 0.000000784 -0.000001064 -0.000000242 30 6 0.000000987 0.000002126 -0.000001409 31 6 -0.000000719 0.000001027 0.000002685 32 1 0.000002114 -0.000002087 -0.000000915 33 1 0.000002757 -0.000000283 0.000000741 34 1 0.000000572 -0.000000361 0.000002015 35 1 -0.000000603 0.000002965 0.000000458 36 1 0.000000736 0.000000892 0.000001369 37 1 0.000000083 -0.000000118 0.000000113 38 1 0.000001845 -0.000001513 -0.000001516 39 1 -0.000001732 -0.000002526 -0.000000693 40 1 -0.000001845 -0.000000853 -0.000000960 41 1 -0.000001341 -0.000000416 -0.000000323 42 1 -0.000000781 0.000000811 0.000000909 43 1 -0.000000375 0.000002186 0.000001520 44 1 0.000001091 0.000001071 0.000000525 45 1 0.000002331 0.000001054 0.000001069 46 1 -0.000002298 0.000000727 -0.000000379 47 1 -0.000002771 0.000001628 0.000001057 48 1 -0.000001691 0.000001697 0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005638 RMS 0.000000904 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 8.92D-10 DEPred=-4.93D-11 R=-1.81D+01 Trust test=-1.81D+01 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00057 0.00209 0.00236 0.00383 0.00592 Eigenvalues --- 0.00765 0.00842 0.00964 0.01193 0.01407 Eigenvalues --- 0.01632 0.01819 0.01910 0.01954 0.02022 Eigenvalues --- 0.02070 0.02132 0.02145 0.02156 0.02170 Eigenvalues --- 0.02194 0.02208 0.02234 0.02280 0.02306 Eigenvalues --- 0.02360 0.02415 0.02492 0.02557 0.02594 Eigenvalues --- 0.02899 0.03322 0.03619 0.04326 0.04497 Eigenvalues --- 0.04580 0.04752 0.04883 0.05434 0.05477 Eigenvalues --- 0.05516 0.05827 0.06142 0.06710 0.07168 Eigenvalues --- 0.07679 0.08604 0.08748 0.08940 0.11586 Eigenvalues --- 0.12230 0.13328 0.13876 0.14067 0.14597 Eigenvalues --- 0.15354 0.15516 0.15649 0.15714 0.15829 Eigenvalues --- 0.15944 0.15979 0.16091 0.16333 0.17052 Eigenvalues --- 0.17963 0.18561 0.18959 0.19827 0.20541 Eigenvalues --- 0.21103 0.21691 0.21881 0.22203 0.22793 Eigenvalues --- 0.23233 0.23514 0.23824 0.24150 0.24591 Eigenvalues --- 0.24751 0.25406 0.26014 0.26883 0.27353 Eigenvalues --- 0.27696 0.29195 0.29920 0.30243 0.30924 Eigenvalues --- 0.32039 0.32596 0.33594 0.34184 0.34457 Eigenvalues --- 0.34511 0.34660 0.34852 0.34965 0.35447 Eigenvalues --- 0.35454 0.35492 0.35587 0.35600 0.35662 Eigenvalues --- 0.35817 0.36094 0.36276 0.36426 0.36866 Eigenvalues --- 0.37834 0.38351 0.39638 0.40060 0.41750 Eigenvalues --- 0.42455 0.42645 0.43337 0.44367 0.45544 Eigenvalues --- 0.45885 0.46696 0.47017 0.47452 0.47887 Eigenvalues --- 0.48086 0.48775 0.49724 0.49833 0.50902 Eigenvalues --- 0.51298 0.52350 0.53289 0.55685 0.59980 Eigenvalues --- 0.60437 0.65203 1.26406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-4.12861110D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03720 0.99012 0.01962 0.00342 -0.05036 Iteration 1 RMS(Cart)= 0.00005039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27531 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 -0.00001 0.00000 -0.00001 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 -0.00001 0.00000 -0.00001 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64506 -0.00001 -0.00001 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86037 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92946 0.00000 0.00000 0.00000 -0.00001 1.92945 A23 1.86968 0.00000 -0.00001 0.00000 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00001 1.91498 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00001 0.00000 0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00001 0.00000 0.00001 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14647 0.00000 -0.00001 0.00000 -0.00001 2.14646 A41 2.15184 0.00000 0.00001 0.00000 0.00001 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10969 0.00000 0.00001 0.00000 0.00001 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 -0.00001 0.00000 -0.00001 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00000 0.00000 0.00001 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00001 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08329 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00002 0.00000 0.00002 3.14153 A85 3.14187 0.00000 -0.00001 0.00001 0.00000 3.14187 D1 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 D2 3.12762 0.00000 -0.00002 0.00000 -0.00001 3.12761 D3 0.00809 0.00000 -0.00002 0.00000 -0.00002 0.00806 D4 -3.11314 0.00000 0.00002 0.00000 0.00002 -3.11312 D5 1.26518 0.00000 -0.00008 0.00001 -0.00007 1.26511 D6 -0.84820 0.00000 -0.00008 0.00000 -0.00008 -0.84827 D7 -2.94927 0.00000 -0.00007 0.00001 -0.00007 -2.94934 D8 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00001 3.08671 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 3.13922 D87 -3.11604 0.00000 -0.00001 0.00000 -0.00001 -3.11605 D88 0.01590 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13793 0.00000 0.00001 0.00000 0.00000 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13157 0.00000 -0.00001 0.00000 -0.00001 -3.13158 D93 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D94 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14077 0.00000 0.00002 0.00000 0.00002 3.14079 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13506 0.00000 0.00001 0.00000 0.00001 -3.13505 D99 3.13840 0.00000 -0.00001 0.00000 -0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 -0.00001 0.00335 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 -0.00001 3.13870 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10877 0.00000 -0.00001 0.00000 -0.00001 3.10876 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00224 0.00000 0.00001 0.00000 0.00000 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00001 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14026 0.00000 -0.00001 0.00000 -0.00002 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13174 0.00000 0.00001 0.00000 0.00001 3.13175 D122 0.00069 0.00000 0.00001 0.00000 0.00002 0.00071 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.879861D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927874 6.677465 2 9 0 -2.006650 10.812429 2.835582 3 9 0 2.412519 9.468900 0.000294 4 8 0 1.072982 8.393397 4.471688 5 7 0 1.117128 11.170042 5.084246 6 7 0 2.152159 10.906917 5.913925 7 7 0 2.698850 12.551816 4.461807 8 7 0 -0.511458 7.358167 6.486292 9 7 0 3.789879 4.281578 11.978299 10 6 0 3.071479 11.760067 5.502168 11 6 0 1.463207 12.146021 4.227254 12 6 0 -0.104875 10.396226 5.145457 13 6 0 -0.064438 9.169051 4.193655 14 6 0 -1.365227 8.319586 4.372322 15 6 0 -1.373918 7.104405 3.433669 16 6 0 -1.499474 7.859424 5.800511 17 6 0 -2.209281 7.235717 8.040677 18 6 0 -0.890996 7.007054 7.765397 19 6 0 2.997857 4.743943 11.268219 20 6 0 0.109626 6.428811 8.681394 21 6 0 -0.108387 6.398298 10.064240 22 6 0 0.832848 5.843391 10.916322 23 6 0 2.017476 5.315891 10.389489 24 6 0 2.251181 5.348596 9.010380 25 6 0 1.300475 5.902328 8.167256 26 6 0 0.062700 9.652298 2.751558 27 6 0 1.188250 9.325202 1.997442 28 6 0 1.313656 9.799305 0.701847 29 6 0 0.353466 10.599913 0.105919 30 6 0 -0.775100 10.932381 0.846865 31 6 0 -0.898907 10.457685 2.141339 32 1 0 4.042787 11.817503 5.972786 33 1 0 0.793207 12.525532 3.469297 34 1 0 0.904137 7.946042 5.320585 35 1 0 -2.219757 8.957256 4.135998 36 1 0 -2.757803 7.022137 8.945903 37 1 0 -1.011518 6.825446 10.485918 38 1 0 0.658287 5.825246 11.985879 39 1 0 3.169826 4.940018 8.605200 40 1 0 1.475227 5.923943 7.098090 41 1 0 1.961449 8.705085 2.430513 42 1 0 0.486040 10.953346 -0.909338 43 1 0 -1.558334 11.555682 0.432423 44 1 0 -0.946325 11.045131 4.900969 45 1 0 -0.210070 10.061583 6.177797 46 1 0 -0.494869 6.482311 3.614818 47 1 0 -2.270633 6.503209 3.600044 48 1 0 -1.365133 7.426825 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904430 0.000000 3 F 8.728002 5.419685 0.000000 4 O 4.649045 4.244136 4.790035 0.000000 5 N 5.471964 3.865536 5.515296 2.843754 0.000000 6 N 5.994113 5.175018 6.091528 3.092322 1.352365 7 N 7.660685 5.273691 5.430603 4.464975 2.190565 8 N 2.553175 5.243588 7.421119 2.764197 4.375891 9 N 9.348823 12.642825 13.125472 8.979855 10.105568 10 C 7.269374 5.813441 5.996189 4.048499 2.083813 11 C 6.607061 3.969273 5.092677 3.780768 1.344150 12 C 4.096406 3.020844 5.802578 2.419222 1.447698 13 C 4.035562 2.883963 4.879498 1.404516 2.488618 14 C 2.848942 2.997876 5.891257 2.441348 3.846300 15 C 3.717721 3.808871 5.631697 2.954031 5.045704 16 C 1.733227 4.215243 7.178901 2.944219 4.280168 17 C 1.717993 6.318777 9.539177 4.985093 5.940067 18 C 2.539594 6.326819 8.790377 4.077704 5.343370 19 C 8.191562 11.531738 12.232497 7.950880 9.114462 20 C 3.986055 7.607119 9.481928 4.744395 6.036043 21 C 4.704285 8.679945 10.819731 6.054146 7.005125 22 C 6.078600 9.902144 11.610312 6.934948 7.903616 23 C 6.760585 10.171874 11.195486 6.736726 7.951560 24 C 6.292506 9.279587 9.908814 5.590947 7.112654 25 C 4.975484 7.966989 8.980887 4.462555 6.106339 26 C 5.265275 2.373852 3.622808 2.358887 2.976038 27 C 6.429403 3.622390 2.346931 2.646402 3.596784 28 C 7.599786 4.074760 1.344933 4.030658 4.595973 29 C 7.843674 3.614743 2.351605 4.944326 5.068725 30 C 6.923990 2.342242 3.608237 4.795956 4.646764 31 C 5.600109 1.354588 4.065380 3.685127 3.637658 32 H 8.070116 6.888245 6.621508 4.774677 3.125410 33 H 6.765018 3.342980 4.898893 4.261174 2.133152 34 H 4.126549 4.781641 5.735835 0.974300 3.239661 35 H 2.848937 2.275558 6.230876 3.357492 4.114657 36 H 2.453863 7.229562 10.618041 6.047633 6.865319 37 H 4.432331 8.684121 11.342847 6.555499 7.251532 38 H 6.777280 10.756478 12.649419 7.951757 8.741277 39 H 7.114965 9.724691 9.753394 5.780009 7.444722 40 H 4.914966 7.361368 7.988989 3.627394 5.630752 41 H 6.571629 4.511185 2.587052 2.247870 3.719031 42 H 8.877846 4.500865 2.596601 5.987761 6.030612 43 H 7.363393 2.555110 4.506559 5.765374 5.380175 44 H 4.130585 2.333295 6.146784 3.360592 2.075339 45 H 3.542113 3.868058 6.737269 2.709221 2.045970 46 H 4.208284 4.652162 5.517011 2.616225 5.170356 47 H 3.467257 4.384457 6.609496 3.938570 5.954756 48 H 4.613265 3.474524 4.914458 3.348384 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473935 6.432621 0.000000 9 N 9.129834 11.228750 7.624240 0.000000 10 C 1.320060 1.359437 5.760440 9.918879 0.000000 11 C 2.203381 1.321552 5.650319 11.284571 2.088277 12 C 2.438350 3.602058 3.345587 9.962216 3.475130 13 C 3.300426 4.376160 2.955556 9.967137 4.273119 14 C 4.630639 5.868262 2.474291 10.036509 5.726937 15 C 5.748390 6.878866 3.182254 10.375155 6.761319 16 C 4.757573 6.437127 1.302970 8.885004 6.016448 17 C 6.084648 8.072111 2.305148 7.760265 7.402715 18 C 5.281824 7.385465 1.379651 6.862022 6.588971 19 C 8.207675 10.362410 6.481997 1.159868 9.081782 20 C 5.646615 7.874021 2.463315 5.387435 6.877670 21 C 6.531679 8.782575 3.726328 4.831212 7.724805 22 C 7.239051 9.494509 4.871024 3.508716 8.326560 23 C 7.162987 9.378715 5.079502 2.595291 8.156239 24 C 6.363394 8.530904 4.247537 3.509225 7.354414 25 C 5.554167 7.739606 2.868485 4.831978 6.674747 26 C 3.992552 4.275681 4.420513 11.307928 4.589259 27 C 4.332411 4.331980 5.187294 11.481469 4.664571 28 C 5.394038 4.861315 6.538349 12.795912 5.475181 29 C 6.087897 5.318319 7.208757 13.881055 6.152484 30 C 5.851888 5.268654 6.681890 13.747037 6.095333 31 C 4.872701 4.765901 5.351238 12.525765 5.362400 32 H 2.099311 2.151381 6.394569 9.639518 1.080842 33 H 3.231543 2.148777 6.124221 12.220717 3.147860 34 H 3.267476 5.017136 1.925716 8.129020 4.390573 35 H 5.106452 6.100797 3.316512 10.930662 6.141608 36 H 6.956445 8.969924 3.347934 7.718693 8.263644 37 H 6.897128 9.102091 4.065815 5.634880 8.115363 38 H 8.057522 10.296714 5.827830 3.491395 9.115048 39 H 6.624386 8.679228 4.887645 3.492249 7.493434 40 H 5.166287 7.237123 2.525513 5.645477 6.257422 41 H 4.125360 4.412172 4.937490 10.680392 4.472152 42 H 7.023890 6.025018 8.283458 14.883515 6.960079 43 H 6.650979 5.945742 7.440727 14.656849 6.868716 44 H 3.262787 3.968660 4.036839 10.875011 4.124963 45 H 2.522765 4.196154 2.737602 9.113389 3.756313 46 H 5.645334 6.910581 3.002126 9.651430 6.643466 47 H 6.656409 7.875535 3.486557 10.576418 7.732451 48 H 6.074515 6.861011 4.184767 11.331385 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760534 2.549246 1.563829 0.000000 15 C 5.839259 3.921323 2.560289 1.535517 0.000000 16 C 5.443118 2.968058 2.521197 1.506484 2.487521 17 C 7.220834 4.774897 4.810167 3.917146 4.683973 18 C 6.668560 4.355291 4.256145 3.668868 4.359652 19 C 10.330590 8.891764 8.888683 8.909272 9.277089 20 C 7.372790 5.318764 5.261085 4.931362 5.495085 21 C 8.341260 6.338601 6.491746 6.137501 6.787093 22 C 9.212173 7.410163 7.553767 7.333963 7.902536 23 C 9.215802 7.603555 7.587461 7.528025 7.942529 24 C 8.348903 6.779912 6.569536 6.589140 6.879238 25 C 7.384699 5.594765 5.322026 5.229782 5.568142 26 C 3.218347 2.512422 1.526216 2.538103 3.003482 27 C 3.606201 3.567810 2.533173 3.629265 3.682308 28 C 4.237680 4.702575 3.806453 4.778950 4.684911 29 C 4.539536 5.064436 4.351046 5.133808 5.126046 30 C 4.232018 4.383442 3.849075 4.427617 4.658706 31 C 3.575067 3.107892 2.562990 3.125093 3.624947 32 H 3.131938 4.461794 5.200856 6.636529 7.615845 33 H 1.080476 2.854822 3.539240 4.812928 5.838350 34 H 4.375815 2.655594 1.924541 2.487719 3.075441 35 H 4.872451 2.749976 2.166467 1.092105 2.154477 36 H 8.144738 5.732878 5.869183 4.953816 5.683893 37 H 8.579257 6.487911 6.781004 6.303461 7.067062 38 H 10.039738 8.262424 8.510119 8.263328 8.882928 39 H 8.602641 7.243183 6.914254 7.064378 7.216295 40 H 6.852452 5.129407 4.619203 4.608372 4.789478 41 H 3.913638 3.807962 2.725464 3.871176 3.833167 42 H 5.363014 6.109019 5.433901 6.185452 6.093891 43 H 4.886610 5.066515 4.698362 5.102197 5.371718 44 H 2.733440 1.090362 2.190364 2.807765 4.226717 45 H 3.308981 1.090311 2.180515 2.762006 4.198772 46 H 6.023849 4.220626 2.781887 2.169543 1.092036 47 H 6.795313 4.715336 3.510894 2.171498 1.092344 48 H 5.800470 4.242357 2.824884 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734859 6.613641 5.702158 0.000000 20 C 3.596574 2.537507 1.474673 4.227567 0.000000 21 C 4.716927 3.034770 2.503545 3.719572 1.400258 22 C 5.972909 4.411627 3.775457 2.453545 2.420882 23 C 6.316424 5.202703 4.266743 1.435423 2.792144 24 C 5.538496 4.939359 3.764803 2.453766 2.421024 25 C 4.155890 3.756638 2.486856 3.720072 1.399873 26 C 3.866639 6.243119 5.748515 10.258685 6.749521 27 C 4.882182 7.240846 6.554875 10.498092 7.363949 28 C 6.137851 8.534723 7.908912 11.833911 8.745462 29 C 6.585746 8.991433 8.551311 12.879524 9.539200 30 C 5.874214 8.214203 7.955357 12.693959 9.079909 31 C 4.527823 6.848383 6.598254 11.451269 7.747341 32 H 6.812689 8.022299 7.120118 8.897682 7.200300 33 H 5.697676 7.608850 7.193512 11.235515 8.050047 34 H 2.452586 4.194858 3.175107 7.071878 3.772039 35 H 2.120058 4.267356 4.329138 9.789999 5.699095 36 H 3.489690 1.079781 2.208798 6.611425 2.940093 37 H 4.822888 2.753572 2.729238 4.584729 2.161154 38 H 6.859490 5.077105 4.648593 2.675415 3.403666 39 H 6.179934 5.875688 4.633377 2.675759 3.403988 40 H 3.778710 4.023036 2.686530 4.593559 2.150957 41 H 4.904082 7.143387 6.283370 9.740115 6.905374 42 H 7.650928 10.059239 9.629148 13.898159 10.611092 43 H 6.517834 8.773333 8.654933 13.585770 9.854564 44 H 3.356171 5.095534 4.951169 9.787922 6.059461 45 H 2.579615 3.930990 3.509170 8.029974 4.423487 46 H 2.771809 4.805732 4.202330 8.590437 5.102791 47 H 2.697417 4.501062 4.416722 9.468523 5.611710 48 H 3.440363 5.716480 5.412471 10.249612 6.538451 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426748 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005817 9.042360 8.997975 7.904692 6.702547 27 C 8.678783 9.581010 9.337486 8.131699 7.056576 28 C 10.061981 10.964303 10.697979 9.472037 8.421338 29 C 10.818273 11.820285 11.680823 10.510332 9.378128 30 C 10.293805 11.396372 11.419506 10.343115 9.121270 31 C 8.937332 10.064344 10.147675 9.121929 7.867670 32 H 7.958644 8.392394 8.116656 7.367740 6.879336 33 H 9.047052 10.005537 10.068109 9.183557 8.136029 34 H 5.091462 5.978169 5.818162 4.709124 3.526668 35 H 6.793394 8.061473 8.385692 7.534674 6.162439 36 H 2.942661 4.262014 5.272428 5.281554 4.281341 37 H 1.084394 2.133393 3.385684 3.873435 3.402007 38 H 2.146829 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408641 2.157053 1.083981 2.147629 40 H 3.395718 3.872730 3.390733 2.142425 1.083569 41 H 8.238888 9.026184 8.650727 7.392200 6.418921 42 H 11.896269 12.887132 12.719658 11.529517 10.419244 43 H 11.021473 12.176213 12.282694 11.252630 9.998042 44 H 6.996754 8.149112 8.469484 7.717631 6.493471 45 H 5.341763 6.429187 6.724723 6.024411 4.851710 46 H 6.461538 7.448692 7.319056 6.159399 4.927913 47 H 6.817048 7.974640 8.117522 7.145046 5.828662 48 H 7.844088 8.946221 8.938026 7.824633 6.542560 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443027 2.785964 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384315 32 H 5.559273 5.492114 6.269296 7.036601 7.090173 33 H 3.050290 3.544649 3.919434 3.900474 3.445993 34 H 3.196752 3.609166 4.993498 5.876990 5.634912 35 H 2.758508 4.040213 4.998745 5.055822 4.099579 36 H 7.296773 8.316042 9.604889 10.031241 9.209535 37 H 8.304538 9.118223 10.487054 11.128978 10.480179 38 H 10.013677 10.597143 11.981320 12.807178 12.337547 39 H 8.131724 8.174286 9.461555 10.592642 10.567054 40 H 5.898152 6.137388 7.480405 8.486077 8.320231 41 H 2.146050 1.081634 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147714 1.083161 2.162212 43 H 3.410134 3.868856 3.377244 2.162193 1.083384 44 H 2.752832 3.993124 4.928714 4.988004 4.059285 45 H 3.461363 4.469109 5.690041 6.121689 5.431058 46 H 3.332404 3.678427 4.770599 5.476011 5.248164 47 H 4.010128 4.742979 5.666650 5.989807 5.425327 48 H 2.668724 3.205897 3.956611 4.270778 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399174 0.000000 33 H 2.983742 4.162756 0.000000 34 H 4.434741 5.026401 4.940780 0.000000 35 H 2.823933 7.125606 4.717525 3.490632 0.000000 36 H 7.846055 8.836457 8.537578 5.235106 5.212424 37 H 9.101530 8.416352 9.218513 5.621933 6.806316 38 H 10.990875 9.138888 10.837168 6.998884 8.928228 39 H 9.422354 7.415623 9.463923 4.995821 8.072148 40 H 7.124656 6.526310 7.564012 2.752191 5.623868 41 H 3.367027 5.154300 4.127915 3.169633 4.522694 42 H 3.386796 7.794925 4.662464 6.930413 6.063096 43 H 2.135611 7.882686 3.961434 6.556477 4.572283 44 H 2.821861 5.161064 2.695782 3.633819 2.562428 45 H 4.113927 4.605657 3.796523 2.540037 3.070395 46 H 4.258872 7.390170 6.180683 2.647521 3.061408 47 H 4.432531 8.586670 6.758150 3.888598 2.512405 48 H 3.076583 7.833217 5.640915 3.742581 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726909 2.457343 0.000000 39 H 6.291906 4.957376 4.303539 0.000000 40 H 4.747525 4.298138 4.956574 2.472075 0.000000 41 H 8.219122 8.789831 10.064628 7.332303 5.455038 42 H 11.095166 12.212047 13.878534 11.571053 9.507486 43 H 9.719625 11.124159 13.085628 11.528955 9.238512 44 H 5.985602 7.000118 8.945274 8.242356 6.076004 45 H 4.836484 5.447458 7.241161 6.598970 4.561495 46 H 5.816593 6.899034 8.475622 6.380640 4.040574 47 H 5.393036 7.007458 8.908448 7.556041 5.157843 48 H 6.714304 8.125822 9.936714 8.085638 5.700129 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518451 0.000000 44 H 4.475949 5.984961 4.539067 0.000000 45 H 4.538472 7.176859 6.087650 1.771928 0.000000 46 H 3.518068 6.435863 6.082573 4.762072 4.411481 47 H 4.911882 6.909232 6.005720 4.906654 4.853118 48 H 3.563949 5.171990 4.573542 4.424027 4.756341 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774655 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318994 0.0729721 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4740121290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4315557189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000021 -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 7.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3099 758. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 0.000002142 0.000000843 2 9 0.000000771 0.000001877 0.000001063 3 9 -0.000001746 -0.000000659 -0.000000654 4 8 -0.000000342 -0.000000459 0.000000120 5 7 0.000002015 0.000000245 -0.000000681 6 7 0.000001741 -0.000001022 -0.000000178 7 7 0.000001558 -0.000001049 -0.000000913 8 7 0.000000196 -0.000000179 0.000000890 9 7 0.000000366 -0.000003057 -0.000001752 10 6 0.000002174 -0.000002373 0.000000079 11 6 0.000001643 -0.000000708 -0.000000309 12 6 0.000000366 0.000000179 0.000000725 13 6 0.000000347 0.000000187 -0.000000177 14 6 -0.000001299 0.000001798 0.000000776 15 6 -0.000002113 0.000001506 0.000000598 16 6 -0.000001050 0.000001085 0.000000532 17 6 0.000000383 0.000001113 0.000000775 18 6 0.000000014 0.000000498 0.000000203 19 6 -0.000000126 -0.000003127 -0.000001047 20 6 -0.000000047 -0.000000164 -0.000000190 21 6 0.000000004 -0.000000401 -0.000000586 22 6 0.000000464 -0.000000818 -0.000000060 23 6 -0.000000399 -0.000001421 -0.000001572 24 6 -0.000000376 -0.000002008 -0.000001524 25 6 -0.000000719 -0.000000412 -0.000000987 26 6 -0.000000590 0.000000926 0.000000028 27 6 -0.000000986 0.000000171 -0.000000497 28 6 -0.000000555 -0.000000094 0.000000074 29 6 -0.000001172 0.000000939 0.000000322 30 6 -0.000000325 0.000001103 0.000000982 31 6 -0.000000122 0.000001565 0.000000577 32 1 0.000002640 -0.000002436 -0.000001007 33 1 0.000001854 -0.000000079 0.000000727 34 1 -0.000000215 -0.000000097 -0.000000573 35 1 0.000000030 0.000001497 0.000001317 36 1 0.000000524 0.000001566 0.000000970 37 1 0.000001193 0.000000002 0.000000153 38 1 0.000000988 -0.000001118 -0.000000412 39 1 -0.000000906 -0.000002233 -0.000001644 40 1 -0.000001092 -0.000001099 -0.000000634 41 1 -0.000001011 -0.000000750 -0.000000587 42 1 -0.000001088 0.000000824 0.000000322 43 1 -0.000000034 0.000001846 0.000001162 44 1 0.000001651 0.000000635 0.000000948 45 1 0.000001201 0.000000149 0.000000246 46 1 -0.000001674 0.000000444 0.000000038 47 1 -0.000001957 0.000001961 0.000000721 48 1 -0.000002020 0.000001504 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000976 RMS 0.000000212 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= -7.60D-10 DEPred=-6.88D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00213 0.00273 0.00406 0.00517 0.00640 Eigenvalues --- 0.00891 0.00906 0.01055 0.01444 0.01623 Eigenvalues --- 0.01851 0.01857 0.01989 0.02029 0.02056 Eigenvalues --- 0.02123 0.02146 0.02160 0.02178 0.02189 Eigenvalues --- 0.02216 0.02230 0.02278 0.02312 0.02392 Eigenvalues --- 0.02397 0.02491 0.02553 0.02618 0.02757 Eigenvalues --- 0.02989 0.03404 0.03790 0.04490 0.04706 Eigenvalues --- 0.04955 0.05071 0.05399 0.05496 0.05615 Eigenvalues --- 0.05737 0.06093 0.06441 0.06750 0.07066 Eigenvalues --- 0.08279 0.08689 0.08912 0.09065 0.11984 Eigenvalues --- 0.12730 0.13723 0.14009 0.14127 0.14737 Eigenvalues --- 0.15361 0.15529 0.15756 0.15838 0.15912 Eigenvalues --- 0.15951 0.16002 0.16102 0.16660 0.17770 Eigenvalues --- 0.18301 0.18898 0.19714 0.20119 0.20354 Eigenvalues --- 0.21565 0.21908 0.22159 0.22230 0.22823 Eigenvalues --- 0.23258 0.23582 0.23891 0.24151 0.24782 Eigenvalues --- 0.25008 0.25399 0.26761 0.27316 0.27531 Eigenvalues --- 0.28103 0.29497 0.30167 0.30638 0.31399 Eigenvalues --- 0.32587 0.33229 0.33960 0.34331 0.34535 Eigenvalues --- 0.34624 0.34813 0.35047 0.35339 0.35461 Eigenvalues --- 0.35480 0.35513 0.35581 0.35657 0.35679 Eigenvalues --- 0.35797 0.36261 0.36448 0.36869 0.37201 Eigenvalues --- 0.38150 0.38896 0.39564 0.40629 0.41585 Eigenvalues --- 0.42633 0.43234 0.43334 0.44827 0.45862 Eigenvalues --- 0.45977 0.46596 0.47516 0.47648 0.48182 Eigenvalues --- 0.48917 0.49366 0.49846 0.49883 0.51115 Eigenvalues --- 0.52026 0.53129 0.54063 0.55846 0.60249 Eigenvalues --- 0.61233 0.64799 1.27079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-2.28568405D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16244 0.03017 0.74623 0.05638 0.00478 Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Maximum Force 0.000001 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=-3.445208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927873 6.677465 2 9 0 -2.006634 10.812443 2.835594 3 9 0 2.412514 9.468889 0.000287 4 8 0 1.072994 8.393398 4.471689 5 7 0 1.117128 11.170060 5.084228 6 7 0 2.152180 10.906946 5.913886 7 7 0 2.698817 12.551859 4.461761 8 7 0 -0.511450 7.358164 6.486299 9 7 0 3.789853 4.281544 11.978320 10 6 0 3.071480 11.760109 5.502112 11 6 0 1.463175 12.146046 4.227234 12 6 0 -0.104864 10.396225 5.145461 13 6 0 -0.064427 9.169051 4.193658 14 6 0 -1.365216 8.319588 4.372328 15 6 0 -1.373912 7.104406 3.433675 16 6 0 -1.499464 7.859423 5.800516 17 6 0 -2.209277 7.235712 8.040678 18 6 0 -0.890991 7.007050 7.765402 19 6 0 2.997835 4.743910 11.268238 20 6 0 0.109625 6.428803 8.681402 21 6 0 -0.108395 6.398286 10.064246 22 6 0 0.832834 5.843374 10.916332 23 6 0 2.017462 5.315868 10.389503 24 6 0 2.251174 5.348576 9.010395 25 6 0 1.300476 5.902318 8.167267 26 6 0 0.062707 9.652300 2.751561 27 6 0 1.188253 9.325198 1.997439 28 6 0 1.313657 9.799302 0.701845 29 6 0 0.353467 10.599914 0.105921 30 6 0 -0.775094 10.932387 0.846871 31 6 0 -0.898897 10.457693 2.141346 32 1 0 4.042798 11.817557 5.972708 33 1 0 0.793152 12.525553 3.469295 34 1 0 0.904153 7.946045 5.320587 35 1 0 -2.219747 8.957258 4.136007 36 1 0 -2.757801 7.022131 8.945902 37 1 0 -1.011526 6.825435 10.485919 38 1 0 0.658269 5.825228 11.985888 39 1 0 3.169819 4.939994 8.605218 40 1 0 1.475233 5.923933 7.098102 41 1 0 1.961450 8.705076 2.430507 42 1 0 0.486037 10.953347 -0.909337 43 1 0 -1.558326 11.555691 0.432432 44 1 0 -0.946326 11.045119 4.900989 45 1 0 -0.210036 10.061578 6.177802 46 1 0 -0.494861 6.482313 3.614818 47 1 0 -2.270626 6.503209 3.600056 48 1 0 -1.365136 7.426827 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649049 4.244137 4.790035 0.000000 5 N 5.471975 3.865506 5.515294 2.843766 0.000000 6 N 5.994145 5.174992 6.091505 3.092329 1.352365 7 N 7.660694 5.273638 5.430601 4.464996 2.190564 8 N 2.553176 5.243593 7.421124 2.764204 4.375913 9 N 9.348824 12.642838 13.125506 8.979876 10.105623 10 C 7.269401 5.813401 5.996166 4.048514 2.083813 11 C 6.607059 3.969223 5.092690 3.780789 1.344149 12 C 4.096407 3.020837 5.802583 2.419222 1.447699 13 C 4.035564 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997882 5.891256 2.441350 3.846300 15 C 3.717713 3.808881 5.631693 2.954035 5.045706 16 C 1.733227 4.215247 7.178901 2.944224 4.280180 17 C 1.717993 6.318779 9.539179 4.985100 5.940089 18 C 2.539595 6.326823 8.790382 4.077713 5.343396 19 C 8.191563 11.531751 12.232528 7.950902 9.114517 20 C 3.986055 7.607123 9.481940 4.744406 6.036078 21 C 4.704283 8.679948 10.819744 6.054159 7.005162 22 C 6.078599 9.902149 11.610331 6.934964 7.903660 23 C 6.760585 10.171883 11.195510 6.736744 7.951609 24 C 6.292507 9.279598 9.908837 5.590966 7.112701 25 C 4.975486 7.966997 8.980904 4.462569 6.106378 26 C 5.265274 2.373851 3.622808 2.358889 2.976027 27 C 6.429401 3.622389 2.346930 2.646403 3.596782 28 C 7.599784 4.074760 1.344933 4.030659 4.595964 29 C 7.843671 3.614742 2.351606 4.944326 5.068707 30 C 6.923987 2.342241 3.608237 4.795956 4.646740 31 C 5.600109 1.354588 4.065380 3.685128 3.637634 32 H 8.070153 6.888205 6.621471 4.774689 3.125411 33 H 6.764999 3.342922 4.898933 4.261199 2.133151 34 H 4.126556 4.781643 5.735835 0.974299 3.239675 35 H 2.848932 2.275566 6.230874 3.357493 4.114650 36 H 2.453863 7.229563 10.618043 6.047640 6.865341 37 H 4.432328 8.684121 11.342856 6.555509 7.251565 38 H 6.777278 10.756482 12.649439 7.951772 8.741321 39 H 7.114967 9.724705 9.753422 5.780029 7.444772 40 H 4.914969 7.361379 7.989005 3.627409 5.630788 41 H 6.571627 4.511184 2.587052 2.247871 3.719040 42 H 8.877841 4.500863 2.596602 5.987762 6.030594 43 H 7.363390 2.555109 4.506558 5.765375 5.380147 44 H 4.130564 2.333291 6.146803 3.360591 2.075338 45 H 3.542131 3.868064 6.737266 2.709209 2.045972 46 H 4.208284 4.652169 5.517002 2.616227 5.170363 47 H 3.467245 4.384471 6.609493 3.938572 5.954757 48 H 4.613254 3.474532 4.914458 3.348391 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473973 6.432653 0.000000 9 N 9.129913 11.228852 7.624244 0.000000 10 C 1.320060 1.359439 5.760480 9.918986 0.000000 11 C 2.203382 1.321551 5.650339 11.284643 2.088278 12 C 2.438351 3.602059 3.345590 9.962234 3.475131 13 C 3.300426 4.376161 2.955562 9.967155 4.273119 14 C 4.630648 5.868260 2.474293 10.036516 5.726942 15 C 5.748398 6.878868 3.182255 10.375162 6.761325 16 C 4.757600 6.437141 1.302971 8.885008 6.016471 17 C 6.084695 8.072140 2.305148 7.760264 7.402762 18 C 5.281874 7.385504 1.379651 6.862024 6.589024 19 C 8.207754 10.362509 6.482001 1.159868 9.081888 20 C 5.646676 7.874077 2.463315 5.387436 6.877739 21 C 6.531746 8.782637 3.726328 4.831213 7.724883 22 C 7.239123 9.494585 4.871025 3.508717 8.326648 23 C 7.163061 9.378801 5.079504 2.595292 8.156334 24 C 6.363462 8.530987 4.247540 3.509227 7.354503 25 C 5.554227 7.739672 2.868487 4.831980 6.674821 26 C 3.992535 4.275664 4.420519 11.307950 4.589238 27 C 4.332393 4.331977 5.187299 11.481496 4.664554 28 C 5.394012 4.861297 6.538354 12.795940 5.475150 29 C 6.087864 5.318280 7.208762 13.881081 6.152440 30 C 5.851855 5.268603 6.681895 13.747058 6.095286 31 C 4.872674 4.765858 5.351244 12.525784 5.362362 32 H 2.099312 2.151382 6.394617 9.639650 1.080843 33 H 3.231543 2.148777 6.124232 12.220779 3.147861 34 H 3.267493 5.017162 1.925725 8.129038 4.390597 35 H 5.106454 6.100781 3.316512 10.930667 6.141603 36 H 6.956495 8.969954 3.347934 7.718689 8.263694 37 H 6.897192 9.102145 4.065813 5.634881 8.115435 38 H 8.057596 10.296790 5.827831 3.491395 9.115139 39 H 6.624453 8.679318 4.887648 3.492251 7.493525 40 H 5.166338 7.237185 2.525516 5.645479 6.257487 41 H 4.125353 4.412192 4.937495 10.680423 4.472153 42 H 7.023856 6.024975 8.283462 14.883543 6.960032 43 H 6.650944 5.945680 7.440732 14.656868 6.868664 44 H 3.262788 3.968658 4.036825 10.875015 4.124963 45 H 2.522769 4.196156 2.737602 9.113392 3.756317 46 H 5.645345 6.910592 3.002132 9.651442 6.643478 47 H 6.656419 7.875535 3.486552 10.576413 7.732458 48 H 6.074517 6.861007 4.184769 11.331397 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760528 2.549244 1.563830 0.000000 15 C 5.839258 3.921322 2.560290 1.535517 0.000000 16 C 5.443123 2.968058 2.521200 1.506484 2.487519 17 C 7.220848 4.774901 4.810171 3.917144 4.683967 18 C 6.668584 4.355295 4.256150 3.668868 4.359649 19 C 10.330660 8.891782 8.888701 8.909279 9.277094 20 C 7.372827 5.318771 5.261093 4.931363 5.495085 21 C 8.341300 6.338609 6.491754 6.137501 6.787091 22 C 9.212222 7.410174 7.553777 7.333965 7.902536 23 C 9.215862 7.603569 7.587474 7.528029 7.942532 24 C 8.348963 6.779925 6.569551 6.589147 6.879243 25 C 7.384746 5.594774 5.322037 5.229787 5.568147 26 C 3.218337 2.512422 1.526217 2.538105 3.003484 27 C 3.606209 3.567813 2.533173 3.629264 3.682307 28 C 4.237680 4.702578 3.806453 4.778950 4.684911 29 C 4.539515 5.064437 4.351046 5.133809 5.126048 30 C 4.231981 4.383441 3.849075 4.427619 4.658710 31 C 3.575031 3.107890 2.562991 3.125096 3.624953 32 H 3.131939 4.461795 5.200856 6.636537 7.615854 33 H 1.080476 2.854822 3.539245 4.812917 5.838345 34 H 4.375835 2.655591 1.924541 2.487723 3.075446 35 H 4.872433 2.749973 2.166467 1.092105 2.154476 36 H 8.144751 5.732882 5.869187 4.953813 5.683886 37 H 8.579288 6.487917 6.781009 6.303458 7.067057 38 H 10.039788 8.262435 8.510129 8.263330 8.882928 39 H 8.602707 7.243198 6.914270 7.064387 7.216303 40 H 6.852498 5.129416 4.619214 4.608379 4.789485 41 H 3.913666 3.807967 2.725464 3.871173 3.833163 42 H 5.362992 6.109020 5.433901 6.185452 6.093891 43 H 4.886564 5.066514 4.698362 5.102199 5.371723 44 H 2.733437 1.090361 2.190363 2.807751 4.226707 45 H 3.308982 1.090311 2.180513 2.762011 4.198774 46 H 6.023855 4.220625 2.781886 2.169544 1.092036 47 H 6.795309 4.715334 3.510895 2.171498 1.092344 48 H 5.800466 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243122 5.748521 10.258706 6.749530 27 C 4.882183 7.240849 6.554880 10.498118 7.363959 28 C 6.137852 8.534725 7.908918 11.833938 8.745472 29 C 6.585747 8.991434 8.551315 12.879549 9.539208 30 C 5.874216 8.214204 7.955361 12.693979 9.079915 31 C 4.527826 6.848385 6.598258 11.451288 7.747348 32 H 6.812719 8.022359 7.120183 8.897812 7.200385 33 H 5.697671 7.608847 7.193522 11.235573 8.050071 34 H 2.452593 4.194868 3.175118 7.071897 3.772052 35 H 2.120056 4.267351 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753568 2.729236 4.584729 2.161153 38 H 6.859489 5.077102 4.648593 2.675414 3.403666 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686530 4.593561 2.150956 41 H 4.904082 7.143390 6.283376 9.740144 6.905386 42 H 7.650929 10.059239 9.629151 13.898185 10.611100 43 H 6.517836 8.773332 8.654936 13.585788 9.854570 44 H 3.356154 5.095515 4.951154 9.787926 6.059450 45 H 2.579623 3.931003 3.509176 8.029979 4.423488 46 H 2.771812 4.805733 4.202334 8.590448 5.102797 47 H 2.697412 4.501049 4.416712 9.468517 5.611702 48 H 3.440360 5.716473 5.412470 10.249623 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005825 9.042373 8.997992 7.904709 6.702560 27 C 8.678794 9.581026 9.337507 8.131720 7.056591 28 C 10.061992 10.964319 10.698001 9.472059 8.421353 29 C 10.818282 11.820298 11.680842 10.510352 9.378141 30 C 10.293811 11.396382 11.419521 10.343131 9.121282 31 C 8.937338 10.064354 10.147689 9.121944 7.867681 32 H 7.958742 8.392505 8.116774 7.367847 6.879424 33 H 9.047075 10.005571 10.068156 9.183606 8.136066 34 H 5.091474 5.978183 5.818178 4.709140 3.526681 35 H 6.793391 8.061472 8.385694 7.534678 6.162442 36 H 2.942656 4.262009 5.272423 5.281551 4.281339 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238902 9.026203 8.650750 7.392223 6.418937 42 H 11.896278 12.887146 12.719677 11.529538 10.419258 43 H 11.021477 12.176222 12.282707 11.252645 9.998053 44 H 6.996742 8.149105 8.469482 7.717631 6.493465 45 H 5.341767 6.429190 6.724725 6.024411 4.851707 46 H 6.461543 7.448700 7.319065 6.159409 4.927923 47 H 6.817037 7.974631 8.117515 7.145041 5.828658 48 H 7.844087 8.946224 8.938034 7.824643 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559249 5.492088 6.269255 7.036548 7.090121 33 H 3.050292 3.544677 3.919458 3.900473 3.445966 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040212 4.998744 5.055823 4.099581 36 H 7.296775 8.316045 9.604891 10.031241 9.209535 37 H 8.304543 9.118231 10.487062 11.128983 10.480181 38 H 10.013690 10.597160 11.981337 12.807192 12.337557 39 H 8.131745 8.174311 9.461581 10.592666 10.567074 40 H 5.898167 6.137404 7.480421 8.486092 8.320244 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993138 4.928731 4.988020 4.059297 45 H 3.461363 4.469105 5.690039 6.121690 5.431061 46 H 3.332404 3.678422 4.770594 5.476008 5.248163 47 H 4.010132 4.742979 5.666651 5.989811 5.425334 48 H 2.668729 3.205900 3.956614 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399134 0.000000 33 H 2.983710 4.162756 0.000000 34 H 4.434742 5.026426 4.940800 0.000000 35 H 2.823937 7.125605 4.717499 3.490634 0.000000 36 H 7.846056 8.836523 8.537573 5.235116 5.212419 37 H 9.101532 8.416445 9.218526 5.621944 6.806310 38 H 10.990883 9.139003 10.837201 6.998898 8.928226 39 H 9.422372 7.415731 9.463982 4.995837 8.072155 40 H 7.124669 6.526385 7.564051 2.752205 5.623873 41 H 3.367027 5.154292 4.127959 3.169632 4.522691 42 H 3.386795 7.794867 4.662464 6.930414 6.063096 43 H 2.135611 7.882628 3.961391 6.556478 4.572286 44 H 2.821869 5.161066 2.695778 3.633812 2.562413 45 H 4.113930 4.605663 3.796522 2.540022 3.070405 46 H 4.258875 7.390184 6.180689 2.647527 3.061409 47 H 4.432540 8.586681 6.758140 3.888601 2.512407 48 H 3.076590 7.833217 5.640910 3.742589 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789841 10.064647 7.332329 5.455054 42 H 11.095165 12.212052 13.878548 11.571078 9.507502 43 H 9.719624 11.124159 13.085636 11.528974 9.238525 44 H 5.985582 7.000102 8.945266 8.242361 6.076002 45 H 4.836498 5.447465 7.241165 6.598969 4.561490 46 H 5.816594 6.899037 8.475629 6.380652 4.040585 47 H 5.393022 7.007444 8.908438 7.556039 5.157843 48 H 6.714295 8.125817 9.936716 8.085652 5.700141 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984979 4.539078 0.000000 45 H 4.538466 7.176860 6.087655 1.771928 0.000000 46 H 3.518058 6.435859 6.082574 4.762064 4.411480 47 H 4.911877 6.909236 6.005729 4.906642 4.853122 48 H 3.563949 5.171993 4.573547 4.424022 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724847216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300283053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000007 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3665 3575. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000001942 0.000001257 2 9 0.000000333 0.000001821 0.000001253 3 9 -0.000001568 -0.000000529 -0.000000669 4 8 -0.000000482 -0.000000280 -0.000000402 5 7 0.000001576 -0.000000438 0.000000058 6 7 0.000001486 -0.000001095 -0.000000348 7 7 0.000002275 -0.000001431 -0.000000471 8 7 -0.000000374 0.000000411 0.000000220 9 7 -0.000000044 -0.000003099 -0.000001964 10 6 0.000002161 -0.000001719 -0.000000603 11 6 0.000001727 -0.000000702 0.000000053 12 6 0.000001123 0.000000398 0.000000467 13 6 -0.000000094 0.000000459 0.000000244 14 6 -0.000000552 0.000001214 0.000000606 15 6 -0.000001703 0.000001348 0.000000482 16 6 -0.000000298 0.000001089 0.000000648 17 6 0.000000241 0.000001259 0.000000870 18 6 -0.000000044 0.000000452 0.000000247 19 6 -0.000000153 -0.000002452 -0.000001657 20 6 -0.000000032 -0.000000332 -0.000000230 21 6 0.000000512 -0.000000373 -0.000000071 22 6 0.000000537 -0.000001096 -0.000000600 23 6 -0.000000045 -0.000001727 -0.000001093 24 6 -0.000000581 -0.000001698 -0.000001110 25 6 -0.000000645 -0.000001004 -0.000000751 26 6 -0.000000285 0.000000466 0.000000306 27 6 -0.000000890 -0.000000050 -0.000000215 28 6 -0.000001160 0.000000056 -0.000000249 29 6 -0.000000758 0.000000683 0.000000286 30 6 -0.000000322 0.000001352 0.000000739 31 6 -0.000000103 0.000001250 0.000000774 32 1 0.000002293 -0.000002403 -0.000001003 33 1 0.000001783 -0.000000052 0.000000321 34 1 -0.000000433 -0.000000382 -0.000000251 35 1 -0.000000269 0.000001821 0.000001069 36 1 0.000000436 0.000001494 0.000001019 37 1 0.000000917 0.000000154 0.000000304 38 1 0.000000895 -0.000001108 -0.000000523 39 1 -0.000001015 -0.000002208 -0.000001632 40 1 -0.000001005 -0.000000958 -0.000000820 41 1 -0.000001100 -0.000000603 -0.000000627 42 1 -0.000001005 0.000000794 0.000000293 43 1 -0.000000090 0.000001903 0.000001174 44 1 0.000001394 0.000000907 0.000000837 45 1 0.000001255 0.000000255 0.000000415 46 1 -0.000002055 0.000000791 0.000000050 47 1 -0.000002041 0.000001911 0.000000767 48 1 -0.000001925 0.000001508 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000413 RMS 0.000000083 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= -3.00D-11 DEPred=-3.45D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00060 0.00156 0.00192 0.00361 Eigenvalues --- 0.00554 0.00675 0.00812 0.00997 0.01204 Eigenvalues --- 0.01231 0.01405 0.01682 0.01911 0.01937 Eigenvalues --- 0.01978 0.01998 0.02074 0.02128 0.02155 Eigenvalues --- 0.02164 0.02171 0.02188 0.02232 0.02257 Eigenvalues --- 0.02276 0.02342 0.02452 0.02532 0.02646 Eigenvalues --- 0.02725 0.02898 0.03443 0.03939 0.04054 Eigenvalues --- 0.04317 0.04530 0.05018 0.05146 0.05530 Eigenvalues --- 0.05625 0.05765 0.06063 0.06636 0.07381 Eigenvalues --- 0.07629 0.08440 0.08946 0.09122 0.11364 Eigenvalues --- 0.12069 0.12842 0.13185 0.13994 0.14178 Eigenvalues --- 0.14555 0.15103 0.15386 0.15572 0.15749 Eigenvalues --- 0.15904 0.15955 0.15991 0.16073 0.16269 Eigenvalues --- 0.16641 0.18453 0.19187 0.19861 0.20224 Eigenvalues --- 0.20388 0.21671 0.21923 0.22298 0.22368 Eigenvalues --- 0.23017 0.23205 0.23571 0.23776 0.24646 Eigenvalues --- 0.25069 0.25268 0.26085 0.26784 0.27341 Eigenvalues --- 0.28420 0.28631 0.29491 0.29865 0.30551 Eigenvalues --- 0.31549 0.32360 0.33352 0.33757 0.34311 Eigenvalues --- 0.34521 0.34565 0.34688 0.35028 0.35295 Eigenvalues --- 0.35444 0.35508 0.35536 0.35563 0.35589 Eigenvalues --- 0.35679 0.35888 0.36216 0.36413 0.36890 Eigenvalues --- 0.37566 0.37973 0.39631 0.40091 0.41660 Eigenvalues --- 0.42399 0.43150 0.43540 0.44224 0.44566 Eigenvalues --- 0.45509 0.45927 0.46322 0.47355 0.47864 Eigenvalues --- 0.48236 0.48779 0.49173 0.50231 0.51662 Eigenvalues --- 0.51859 0.52986 0.53775 0.56238 0.60669 Eigenvalues --- 0.62421 0.64575 1.25845 Eigenvalue 1 is 1.68D-12 Eigenvector: D32 D31 D30 D38 D37 1 0.26852 0.25806 0.24174 0.21796 0.20750 D36 D66 D35 D6 D7 1 0.19118 -0.18999 0.17782 0.17516 0.17258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-4.65416117D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10079 0.17830 0.02002 0.60274 0.09816 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.005512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927872 6.677462 2 9 0 -2.006640 10.812438 2.835590 3 9 0 2.412513 9.468901 0.000283 4 8 0 1.072996 8.393400 4.471687 5 7 0 1.117125 11.170055 5.084235 6 7 0 2.152169 10.906938 5.913900 7 7 0 2.698824 12.551848 4.461780 8 7 0 -0.511446 7.358163 6.486295 9 7 0 3.789854 4.281546 11.978319 10 6 0 3.071475 11.760099 5.502135 11 6 0 1.463182 12.146039 4.227242 12 6 0 -0.104869 10.396223 5.145461 13 6 0 -0.064428 9.169051 4.193655 14 6 0 -1.365216 8.319584 4.372324 15 6 0 -1.373910 7.104403 3.433669 16 6 0 -1.499462 7.859419 5.800511 17 6 0 -2.209273 7.235715 8.040675 18 6 0 -0.890987 7.007052 7.765398 19 6 0 2.997833 4.743913 11.268240 20 6 0 0.109629 6.428807 8.681400 21 6 0 -0.108386 6.398306 10.064245 22 6 0 0.832842 5.843395 10.916333 23 6 0 2.017462 5.315872 10.389503 24 6 0 2.251169 5.348562 9.010394 25 6 0 1.300473 5.902306 8.167265 26 6 0 0.062707 9.652304 2.751558 27 6 0 1.188254 9.325208 1.997437 28 6 0 1.313655 9.799311 0.701842 29 6 0 0.353461 10.599917 0.105917 30 6 0 -0.775101 10.932385 0.846868 31 6 0 -0.898902 10.457693 2.141343 32 1 0 4.042790 11.817542 5.972738 33 1 0 0.793166 12.525548 3.469298 34 1 0 0.904159 7.946049 5.320586 35 1 0 -2.219748 8.957252 4.136004 36 1 0 -2.757795 7.022138 8.945902 37 1 0 -1.011511 6.825467 10.485918 38 1 0 0.658282 5.825262 11.985890 39 1 0 3.169807 4.939965 8.605217 40 1 0 1.475224 5.923907 7.098099 41 1 0 1.961454 8.705089 2.430505 42 1 0 0.486028 10.953348 -0.909342 43 1 0 -1.558338 11.555684 0.432427 44 1 0 -0.946330 11.045117 4.900988 45 1 0 -0.210045 10.061574 6.177801 46 1 0 -0.494860 6.482308 3.614813 47 1 0 -2.270625 6.503207 3.600046 48 1 0 -1.365130 7.426826 2.390101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904427 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649048 4.244139 4.790037 0.000000 5 N 5.471966 3.865515 5.515299 2.843761 0.000000 6 N 5.994128 5.175000 6.091519 3.092324 1.352365 7 N 7.660685 5.273655 5.430607 4.464986 2.190565 8 N 2.553177 5.243593 7.421125 2.764203 4.375905 9 N 9.348824 12.642840 13.125512 8.979878 10.105614 10 C 7.269386 5.813414 5.996182 4.048506 2.083813 11 C 6.607053 3.969239 5.092689 3.780780 1.344149 12 C 4.096400 3.020840 5.802585 2.419222 1.447700 13 C 4.035562 2.883964 4.879499 1.404517 2.488618 14 C 2.848938 2.997882 5.891256 2.441351 3.846300 15 C 3.717717 3.808880 5.631695 2.954038 5.045706 16 C 1.733227 4.215247 7.178902 2.944223 4.280175 17 C 1.717993 6.318775 9.539178 4.985098 5.940075 18 C 2.539595 6.326820 8.790382 4.077710 5.343383 19 C 8.191563 11.531753 12.232537 7.950905 9.114509 20 C 3.986055 7.607122 9.481942 4.744405 6.036065 21 C 4.704283 8.679941 10.819741 6.054153 7.005138 22 C 6.078598 9.902144 11.610331 6.934960 7.903638 23 C 6.760584 10.171885 11.195517 6.736746 7.951600 24 C 6.292507 9.279605 9.908850 5.590974 7.112704 25 C 4.975486 7.967004 8.980915 4.462577 6.106380 26 C 5.265273 2.373851 3.622809 2.358891 2.976029 27 C 6.429402 3.622389 2.346930 2.646405 3.596782 28 C 7.599783 4.074760 1.344933 4.030661 4.595969 29 C 7.843669 3.614742 2.351606 4.944329 5.068717 30 C 6.923984 2.342241 3.608237 4.795959 4.646751 31 C 5.600106 1.354588 4.065380 3.685130 3.637642 32 H 8.070134 6.888218 6.621491 4.774681 3.125411 33 H 6.765000 3.342941 4.898922 4.261189 2.133151 34 H 4.126559 4.781646 5.735838 0.974299 3.239666 35 H 2.848928 2.275567 6.230876 3.357495 4.114652 36 H 2.453864 7.229558 10.618042 6.047637 6.865325 37 H 4.432327 8.684108 11.342849 6.555498 7.251532 38 H 6.777278 10.756474 12.649435 7.951766 8.741293 39 H 7.114967 9.724718 9.753443 5.780044 7.444786 40 H 4.914969 7.361392 7.989023 3.627427 5.630804 41 H 6.571629 4.511184 2.587052 2.247873 3.719037 42 H 8.877838 4.500863 2.596602 5.987765 6.030606 43 H 7.363385 2.555109 4.506558 5.765377 5.380161 44 H 4.130558 2.333295 6.146803 3.360591 2.075340 45 H 3.542119 3.868065 6.737269 2.709210 2.045971 46 H 4.208286 4.652171 5.517008 2.616234 5.170365 47 H 3.467252 4.384466 6.609494 3.938576 5.954758 48 H 4.613257 3.474531 4.914457 3.348391 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473957 6.432640 0.000000 9 N 9.129897 11.228830 7.624244 0.000000 10 C 1.320060 1.359439 5.760463 9.918961 0.000000 11 C 2.203381 1.321552 5.650331 11.284629 2.088278 12 C 2.438350 3.602059 3.345587 9.962234 3.475131 13 C 3.300424 4.376159 2.955561 9.967156 4.273118 14 C 4.630643 5.868260 2.474293 10.036517 5.726940 15 C 5.748396 6.878868 3.182257 10.375164 6.761324 16 C 4.757588 6.437135 1.302971 8.885007 6.016461 17 C 6.084671 8.072123 2.305148 7.760263 7.402738 18 C 5.281852 7.385486 1.379650 6.862024 6.589000 19 C 8.207739 10.362488 6.482002 1.159868 9.081864 20 C 5.646652 7.874056 2.463315 5.387436 6.877713 21 C 6.531709 8.782603 3.726326 4.831215 7.724842 22 C 7.239090 9.494550 4.871024 3.508719 8.326608 23 C 7.163043 9.378780 5.079504 2.595293 8.156309 24 C 6.363460 8.530980 4.247542 3.509225 7.354494 25 C 5.554222 7.739665 2.868489 4.831979 6.674811 26 C 3.992539 4.275667 4.420520 11.307953 4.589244 27 C 4.332399 4.331975 5.187301 11.481501 4.664560 28 C 5.394024 4.861305 6.538355 12.795946 5.475165 29 C 6.087880 5.318299 7.208762 13.881086 6.152462 30 C 5.851870 5.268625 6.681895 13.747062 6.095307 31 C 4.872683 4.765872 5.351244 12.525787 5.362376 32 H 2.099312 2.151382 6.394597 9.639618 1.080843 33 H 3.231542 2.148777 6.124227 12.220768 3.147861 34 H 3.267479 5.017147 1.925727 8.129037 4.390581 35 H 5.106451 6.100786 3.316511 10.930666 6.141604 36 H 6.956469 8.969935 3.347934 7.718686 8.263667 37 H 6.897146 9.102102 4.065810 5.634883 8.115384 38 H 8.057555 10.296748 5.827830 3.491398 9.115091 39 H 6.624465 8.679324 4.887652 3.492247 7.493531 40 H 5.166351 7.237194 2.525520 5.645477 6.257496 41 H 4.125356 4.412182 4.937497 10.680428 4.472152 42 H 7.023874 6.024999 8.283462 14.883549 6.960059 43 H 6.650961 5.945709 7.440731 14.656871 6.868689 44 H 3.262787 3.968664 4.036824 10.875015 4.124965 45 H 2.522764 4.196155 2.737598 9.113393 3.756313 46 H 5.645345 6.910593 3.002134 9.651444 6.643479 47 H 6.656416 7.875536 3.486559 10.576420 7.732456 48 H 6.074515 6.861008 4.184770 11.331398 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760530 2.549244 1.563831 0.000000 15 C 5.839259 3.921323 2.560291 1.535517 0.000000 16 C 5.443120 2.968056 2.521200 1.506484 2.487520 17 C 7.220836 4.774892 4.810168 3.917143 4.683971 18 C 6.668572 4.355288 4.256147 3.668867 4.359652 19 C 10.330647 8.891782 8.888703 8.909281 9.277098 20 C 7.372813 5.318765 5.261092 4.931363 5.495088 21 C 8.341274 6.338594 6.491747 6.137499 6.787095 22 C 9.212198 7.410162 7.553773 7.333964 7.902541 23 C 9.215849 7.603567 7.587476 7.528031 7.942536 24 C 8.348961 6.779933 6.569558 6.589151 6.879246 25 C 7.384745 5.594781 5.322044 5.229791 5.568150 26 C 3.218336 2.512422 1.526217 2.538107 3.003488 27 C 3.606203 3.567813 2.533174 3.629266 3.682312 28 C 4.237681 4.702580 3.806454 4.778951 4.684913 29 C 4.539526 5.064441 4.351047 5.133809 5.126047 30 C 4.231997 4.383445 3.849076 4.427619 4.658708 31 C 3.575042 3.107892 2.562992 3.125097 3.624954 32 H 3.131939 4.461795 5.200854 6.636533 7.615851 33 H 1.080476 2.854823 3.539242 4.812920 5.838348 34 H 4.375823 2.655590 1.924544 2.487728 3.075454 35 H 4.872439 2.749973 2.166468 1.092104 2.154476 36 H 8.144738 5.732872 5.869183 4.953813 5.683891 37 H 8.579255 6.487895 6.780997 6.303454 7.067061 38 H 10.039757 8.262418 8.510122 8.263328 8.882933 39 H 8.602717 7.243215 6.914284 7.064393 7.216306 40 H 6.852510 5.129434 4.619230 4.608386 4.789486 41 H 3.913653 3.807967 2.725464 3.871176 3.833169 42 H 5.363006 6.109025 5.433902 6.185451 6.093889 43 H 4.886586 5.066519 4.698363 5.102198 5.371719 44 H 2.733444 1.090361 2.190364 2.807753 4.226710 45 H 3.308983 1.090311 2.180513 2.762009 4.198774 46 H 6.023857 4.220629 2.781891 2.169545 1.092037 47 H 6.795310 4.715334 3.510897 2.171498 1.092344 48 H 5.800467 4.242356 2.824886 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734863 6.613638 5.702160 0.000000 20 C 3.596573 2.537505 1.474673 4.227569 0.000000 21 C 4.716923 3.034767 2.503544 3.719572 1.400258 22 C 5.972908 4.411624 3.775457 2.453545 2.420883 23 C 6.316425 5.202699 4.266743 1.435425 2.792144 24 C 5.538500 4.939356 3.764804 2.453768 2.421024 25 C 4.155893 3.756636 2.486857 3.720074 1.399873 26 C 3.866643 6.243120 5.748520 10.258711 6.749530 27 C 4.882185 7.240849 6.554881 10.498125 7.363961 28 C 6.137853 8.534724 7.908917 11.833945 8.745474 29 C 6.585747 8.991432 8.551314 12.879555 9.539209 30 C 5.874216 8.214200 7.955359 12.693984 9.079915 31 C 4.527827 6.848382 6.598256 11.451291 7.747348 32 H 6.812706 8.022331 7.120155 8.897781 7.200352 33 H 5.697672 7.608841 7.193514 11.235564 8.050061 34 H 2.452596 4.194868 3.175117 7.071898 3.772051 35 H 2.120055 4.267347 4.329132 9.790003 5.699092 36 H 3.489688 1.079781 2.208798 6.611416 2.940089 37 H 4.822881 2.753570 2.729236 4.584729 2.161153 38 H 6.859488 5.077103 4.648594 2.675413 3.403667 39 H 6.179940 5.875685 4.633378 2.675762 3.403989 40 H 3.778716 4.023034 2.686530 4.593561 2.150956 41 H 4.904084 7.143391 6.283377 9.740152 6.905389 42 H 7.650928 10.059237 9.629150 13.898192 10.611101 43 H 6.517835 8.773328 8.654933 13.585793 9.854569 44 H 3.356154 5.095508 4.951149 9.787926 6.059445 45 H 2.579618 3.930991 3.509167 8.029979 4.423482 46 H 2.771812 4.805736 4.202336 8.590453 5.102800 47 H 2.697415 4.501058 4.416720 9.468525 5.611711 48 H 3.440361 5.716475 5.412471 10.249626 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386118 0.000000 26 C 8.005820 9.042369 8.997995 7.904719 6.702569 27 C 8.678791 9.581025 9.337512 8.131732 7.056602 28 C 10.061988 10.964318 10.698006 9.472071 8.421363 29 C 10.818277 11.820296 11.680846 10.510363 9.378151 30 C 10.293805 11.396378 11.419524 10.343140 9.121290 31 C 8.937332 10.064349 10.147692 9.121953 7.867689 32 H 7.958694 8.392456 8.116741 7.367833 6.879409 33 H 9.047055 10.005552 10.068146 9.183607 8.136067 34 H 5.091468 5.978179 5.818178 4.709146 3.526688 35 H 6.793385 8.061468 8.385693 7.534681 6.162443 36 H 2.942656 4.262008 5.272419 5.281547 4.281335 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238899 9.026203 8.650756 7.392235 6.418949 42 H 11.896274 12.887144 12.719682 11.529549 10.419267 43 H 11.021470 12.176217 12.282710 11.252653 9.998060 44 H 6.996729 8.149094 8.469481 7.717639 6.493473 45 H 5.341751 6.429178 6.724724 6.024420 4.851715 46 H 6.461547 7.448705 7.319068 6.159411 4.927925 47 H 6.817048 7.974642 8.117523 7.145046 5.828663 48 H 7.844090 8.946227 8.938036 7.824645 6.542570 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559255 5.492096 6.269273 7.036572 7.090143 33 H 3.050287 3.544664 3.919450 3.900478 3.445979 34 H 3.196757 3.609170 4.993502 5.876994 5.634916 35 H 2.758511 4.040215 4.998747 5.055824 4.099582 36 H 7.296773 8.316044 9.604890 10.031238 9.209531 37 H 8.304533 9.118222 10.487053 11.128973 10.480170 38 H 10.013683 10.597155 11.981332 12.807186 12.337550 39 H 8.131761 8.174330 9.461600 10.592684 10.567090 40 H 5.898184 6.137423 7.480439 8.486108 8.320259 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928731 4.988022 4.059300 45 H 3.461363 4.469107 5.690041 6.121693 5.431064 46 H 3.332412 3.678432 4.770601 5.476011 5.248166 47 H 4.010134 4.742983 5.666652 5.989807 5.425329 48 H 2.668731 3.205902 3.956613 4.270779 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399148 0.000000 33 H 2.983720 4.162756 0.000000 34 H 4.434746 5.026408 4.940790 0.000000 35 H 2.823939 7.125604 4.717508 3.490638 0.000000 36 H 7.846053 8.836491 8.537566 5.235115 5.212415 37 H 9.101520 8.416387 9.218500 5.621934 6.806302 38 H 10.990876 9.138945 10.837176 6.998891 8.928221 39 H 9.422387 7.415734 9.463993 4.995849 8.072160 40 H 7.124684 6.526390 7.564064 2.752222 5.623878 41 H 3.367027 5.154294 4.127941 3.169635 4.522694 42 H 3.386795 7.794896 4.662471 6.930417 6.063096 43 H 2.135611 7.882655 3.961413 6.556482 4.572285 44 H 2.821871 5.161067 2.695786 3.633812 2.562415 45 H 4.113931 4.605658 3.796524 2.540022 3.070401 46 H 4.258879 7.390183 6.180691 2.647537 3.061410 47 H 4.432538 8.586678 6.758143 3.888611 2.512404 48 H 3.076590 7.833216 5.640911 3.742593 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291898 4.957376 4.303540 0.000000 40 H 4.747518 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789834 10.064644 7.332349 5.455074 42 H 11.095162 12.212042 13.878543 11.571096 9.507518 43 H 9.719618 11.124147 13.085628 11.528989 9.238538 44 H 5.985574 7.000081 8.945251 8.242377 6.076019 45 H 4.836485 5.447440 7.241149 6.598987 4.561509 46 H 5.816597 6.899041 8.475635 6.380654 4.040585 47 H 5.393032 7.007457 8.908451 7.556042 5.157843 48 H 6.714299 8.125819 9.936719 8.085654 5.700143 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475961 5.984981 4.539082 0.000000 45 H 4.538467 7.176863 6.087658 1.771927 0.000000 46 H 3.518070 6.435861 6.082574 4.762069 4.411482 47 H 4.911883 6.909230 6.005720 4.906643 4.853121 48 H 3.563951 5.171988 4.573542 4.424023 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729717 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725193305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300629260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000010 0.000004 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3023 2996. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 0.000001670 0.000001121 2 9 0.000000362 0.000001898 0.000001371 3 9 -0.000001536 -0.000000479 -0.000000653 4 8 -0.000000483 -0.000000075 -0.000000971 5 7 0.000001330 -0.000000677 0.000000170 6 7 0.000001773 -0.000001017 0.000000002 7 7 0.000001939 -0.000001582 -0.000000089 8 7 -0.000000491 0.000000260 -0.000000361 9 7 -0.000000555 -0.000002887 -0.000002051 10 6 0.000002255 -0.000001802 -0.000001306 11 6 0.000001923 -0.000000251 0.000000113 12 6 0.000001354 0.000000183 0.000000308 13 6 -0.000000387 0.000000342 0.000000570 14 6 -0.000000031 0.000001138 0.000000875 15 6 -0.000001580 0.000001463 0.000000532 16 6 -0.000000527 0.000001695 0.000000340 17 6 0.000000277 0.000001217 0.000000936 18 6 -0.000000289 0.000000363 0.000001285 19 6 0.000000590 -0.000002769 -0.000001716 20 6 0.000000071 -0.000000452 -0.000000307 21 6 0.000000663 -0.000000427 0.000000183 22 6 0.000000300 -0.000001222 -0.000001021 23 6 -0.000000081 -0.000001670 -0.000000894 24 6 -0.000000718 -0.000001560 -0.000000989 25 6 -0.000000709 -0.000001134 -0.000000664 26 6 -0.000000154 0.000000080 0.000000418 27 6 -0.000000913 -0.000000269 -0.000000008 28 6 -0.000001435 0.000000090 -0.000000469 29 6 -0.000000456 0.000000606 0.000000207 30 6 -0.000000294 0.000001364 0.000000945 31 6 -0.000000293 0.000001083 0.000000868 32 1 0.000002244 -0.000002375 -0.000000991 33 1 0.000001731 0.000000018 0.000000271 34 1 -0.000000799 -0.000000227 -0.000000430 35 1 -0.000000355 0.000001993 0.000000844 36 1 0.000000418 0.000001439 0.000001009 37 1 0.000000788 0.000000228 0.000000314 38 1 0.000000826 -0.000001145 -0.000000462 39 1 -0.000000940 -0.000002103 -0.000001659 40 1 -0.000000905 -0.000000788 -0.000000977 41 1 -0.000001126 -0.000000606 -0.000000624 42 1 -0.000000977 0.000000791 0.000000313 43 1 -0.000000070 0.000001990 0.000001183 44 1 0.000001369 0.000001149 0.000000642 45 1 0.000001293 0.000000159 0.000000534 46 1 -0.000002116 0.000000924 0.000000065 47 1 -0.000002039 0.000001890 0.000000837 48 1 -0.000001907 0.000001479 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000845 RMS 0.000000198 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -1.27D-11 DEPred=-3.01D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00174 0.00273 0.00392 0.00493 Eigenvalues --- 0.00641 0.00831 0.00971 0.01033 0.01205 Eigenvalues --- 0.01626 0.01752 0.01876 0.01982 0.02001 Eigenvalues --- 0.02039 0.02094 0.02109 0.02143 0.02163 Eigenvalues --- 0.02175 0.02198 0.02217 0.02243 0.02284 Eigenvalues --- 0.02336 0.02434 0.02493 0.02579 0.02615 Eigenvalues --- 0.02679 0.03443 0.03796 0.04025 0.04198 Eigenvalues --- 0.04560 0.04773 0.05000 0.05405 0.05468 Eigenvalues --- 0.05720 0.05860 0.06055 0.06509 0.07160 Eigenvalues --- 0.08174 0.08477 0.08749 0.08877 0.11106 Eigenvalues --- 0.12338 0.12438 0.13391 0.13971 0.14293 Eigenvalues --- 0.14891 0.15318 0.15636 0.15724 0.15759 Eigenvalues --- 0.15879 0.15981 0.16063 0.16230 0.16477 Eigenvalues --- 0.17038 0.18553 0.19110 0.19983 0.20343 Eigenvalues --- 0.20636 0.21579 0.21881 0.22080 0.22613 Eigenvalues --- 0.22831 0.23308 0.23660 0.23983 0.24367 Eigenvalues --- 0.24788 0.25140 0.25827 0.26826 0.27334 Eigenvalues --- 0.27748 0.28589 0.29316 0.29536 0.30709 Eigenvalues --- 0.31806 0.32966 0.33361 0.33968 0.34309 Eigenvalues --- 0.34468 0.34512 0.34858 0.34901 0.35177 Eigenvalues --- 0.35367 0.35481 0.35502 0.35573 0.35586 Eigenvalues --- 0.35617 0.35863 0.35976 0.36319 0.36827 Eigenvalues --- 0.37458 0.37959 0.38776 0.39340 0.42077 Eigenvalues --- 0.42447 0.42690 0.43247 0.43836 0.44668 Eigenvalues --- 0.45706 0.46026 0.46885 0.47488 0.47543 Eigenvalues --- 0.47798 0.48675 0.49310 0.49543 0.50950 Eigenvalues --- 0.51668 0.52387 0.52975 0.55575 0.59061 Eigenvalues --- 0.61034 0.64124 1.25182 Eigenvalue 1 is 1.11D-11 Eigenvector: D63 D75 D106 A85 D67 1 0.21859 -0.21335 0.19526 0.19251 0.17854 D76 D11 D115 D73 D102 1 -0.17186 0.16731 0.16700 -0.16616 -0.16444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-2.43377666D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12769 0.14506 0.17064 0.00658 0.55002 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10877 0.00000 -0.00001 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.838672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927860 6.677461 2 9 0 -2.006627 10.812455 2.835594 3 9 0 2.412515 9.468876 0.000289 4 8 0 1.072984 8.393390 4.471688 5 7 0 1.117130 11.170050 5.084237 6 7 0 2.152173 10.906932 5.913903 7 7 0 2.698832 12.551840 4.461785 8 7 0 -0.511455 7.358169 6.486296 9 7 0 3.789871 4.281575 11.978312 10 6 0 3.071483 11.760089 5.502137 11 6 0 1.463190 12.146033 4.227244 12 6 0 -0.104866 10.396222 5.145462 13 6 0 -0.064434 9.169049 4.193656 14 6 0 -1.365227 8.319593 4.372327 15 6 0 -1.373929 7.104412 3.433673 16 6 0 -1.499472 7.859426 5.800514 17 6 0 -2.209283 7.235698 8.040672 18 6 0 -0.890995 7.007047 7.765398 19 6 0 2.997850 4.743938 11.268230 20 6 0 0.109626 6.428805 8.681396 21 6 0 -0.108396 6.398283 10.064239 22 6 0 0.832838 5.843378 10.916325 23 6 0 2.017472 5.315887 10.389495 24 6 0 2.251186 5.348601 9.010388 25 6 0 1.300481 5.902334 8.167261 26 6 0 0.062706 9.652298 2.751560 27 6 0 1.188251 9.325192 1.997440 28 6 0 1.313658 9.799293 0.701846 29 6 0 0.353471 10.599908 0.105920 30 6 0 -0.775088 10.932389 0.846870 31 6 0 -0.898894 10.457697 2.141345 32 1 0 4.042797 11.817530 5.972741 33 1 0 0.793175 12.525546 3.469301 34 1 0 0.904141 7.946041 5.320587 35 1 0 -2.219755 8.957268 4.136009 36 1 0 -2.757806 7.022107 8.945895 37 1 0 -1.011532 6.825422 10.485911 38 1 0 0.658273 5.825227 11.985882 39 1 0 3.169836 4.940032 8.605210 40 1 0 1.475238 5.923955 7.098096 41 1 0 1.961446 8.705066 2.430509 42 1 0 0.486043 10.953339 -0.909338 43 1 0 -1.558316 11.555697 0.432430 44 1 0 -0.946322 11.045120 4.900985 45 1 0 -0.210047 10.061573 6.177802 46 1 0 -0.494878 6.482315 3.614813 47 1 0 -2.270644 6.503218 3.600057 48 1 0 -1.365155 7.426833 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649048 4.244135 4.790033 0.000000 5 N 5.471981 3.865506 5.515301 2.843766 0.000000 6 N 5.994144 5.174992 6.091520 3.092333 1.352365 7 N 7.660700 5.273643 5.430616 4.464995 2.190564 8 N 2.553176 5.243592 7.421116 2.764196 4.375899 9 N 9.348825 12.642827 13.125480 8.979861 10.105587 10 C 7.269402 5.813404 5.996184 4.048516 2.083814 11 C 6.607069 3.969226 5.092694 3.780786 1.344150 12 C 4.096416 3.020834 5.802584 2.419222 1.447699 13 C 4.035567 2.883961 4.879498 1.404517 2.488621 14 C 2.848938 2.997883 5.891256 2.441351 3.846299 15 C 3.717704 3.808883 5.631694 2.954035 5.045706 16 C 1.733226 4.215250 7.178898 2.944220 4.280174 17 C 1.717994 6.318790 9.539175 4.985096 5.940089 18 C 2.539595 6.326826 8.790375 4.077706 5.343386 19 C 8.191563 11.531740 12.232503 7.950886 9.114482 20 C 3.986056 7.607122 9.481927 4.744397 6.036060 21 C 4.704284 8.679949 10.819733 6.054151 7.005147 22 C 6.078600 9.902147 11.610317 6.934954 7.903639 23 C 6.760586 10.171876 11.195489 6.736730 7.951578 24 C 6.292508 9.279588 9.908812 5.590948 7.112665 25 C 4.975486 7.966990 8.980883 4.462553 6.106347 26 C 5.265279 2.373850 3.622808 2.358887 2.976031 27 C 6.429403 3.622389 2.346930 2.646401 3.596787 28 C 7.599786 4.074760 1.344933 4.030657 4.595971 29 C 7.843676 3.614742 2.351606 4.944325 5.068716 30 C 6.923995 2.342242 3.608238 4.795955 4.646746 31 C 5.600118 1.354588 4.065380 3.685127 3.637638 32 H 8.070150 6.888208 6.621494 4.774692 3.125412 33 H 6.765016 3.342927 4.898933 4.261195 2.133152 34 H 4.126553 4.781641 5.735833 0.974300 3.239670 35 H 2.848934 2.275571 6.230878 3.357494 4.114650 36 H 2.453865 7.229577 10.618039 6.047636 6.865345 37 H 4.432326 8.684124 11.342849 6.555503 7.251557 38 H 6.777280 10.756481 12.649425 7.951764 8.741303 39 H 7.114967 9.724690 9.753391 5.780007 7.444728 40 H 4.914968 7.361368 7.988980 3.627387 5.630753 41 H 6.571627 4.511184 2.587052 2.247869 3.719043 42 H 8.877846 4.500863 2.596603 5.987761 6.030604 43 H 7.363401 2.555110 4.506559 5.765373 5.380153 44 H 4.130581 2.333286 6.146800 3.360590 2.075337 45 H 3.542133 3.868059 6.737268 2.709212 2.045973 46 H 4.208274 4.652168 5.516997 2.616225 5.170361 47 H 3.467231 4.384476 6.609495 3.938571 5.954756 48 H 4.613246 3.474533 4.914463 3.348395 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473954 6.432636 0.000000 9 N 9.129866 11.228795 7.624243 0.000000 10 C 1.320060 1.359438 5.760460 9.918926 0.000000 11 C 2.203381 1.321552 5.650325 11.284600 2.088279 12 C 2.438351 3.602059 3.345581 9.962215 3.475132 13 C 3.300429 4.376164 2.955556 9.967142 4.273123 14 C 4.630646 5.868261 2.474293 10.036515 5.726942 15 C 5.748399 6.878871 3.182257 10.375167 6.761328 16 C 4.757590 6.437135 1.302971 8.885007 6.016463 17 C 6.084686 8.072138 2.305148 7.760264 7.402754 18 C 5.281856 7.385489 1.379652 6.862023 6.589004 19 C 8.207708 10.362454 6.481999 1.159868 9.081829 20 C 5.646648 7.874050 2.463316 5.387435 6.877708 21 C 6.531721 8.782613 3.726328 4.831212 7.724854 22 C 7.239092 9.494551 4.871024 3.508716 8.326610 23 C 7.163020 9.378754 5.079503 2.595292 8.156282 24 C 6.363416 8.530934 4.247539 3.509227 7.354446 25 C 5.554187 7.739630 2.868486 4.831980 6.674775 26 C 3.992542 4.275672 4.420513 11.307934 4.589248 27 C 4.332405 4.331987 5.187292 11.481476 4.664567 28 C 5.394026 4.861313 6.538347 12.795919 5.475168 29 C 6.087878 5.318300 7.208756 13.881061 6.152460 30 C 5.851865 5.268619 6.681891 13.747042 6.095301 31 C 4.872681 4.765869 5.351240 12.525770 5.362372 32 H 2.099312 2.151382 6.394595 9.639578 1.080843 33 H 3.231543 2.148777 6.124222 12.220741 3.147861 34 H 3.267489 5.017155 1.925716 8.129025 4.390591 35 H 5.106452 6.100785 3.316512 10.930664 6.141604 36 H 6.956489 8.969955 3.347934 7.718688 8.263688 37 H 6.897174 9.102130 4.065811 5.634882 8.115414 38 H 8.057567 10.296759 5.827831 3.491393 9.115103 39 H 6.624399 8.679254 4.887647 3.492252 7.493458 40 H 5.166296 7.237139 2.525514 5.645480 6.257438 41 H 4.125363 4.412197 4.937487 10.680400 4.472163 42 H 7.023871 6.024998 8.283456 14.883522 6.960055 43 H 6.650953 5.945697 7.440729 14.656853 6.868678 44 H 3.262786 3.968658 4.036821 10.875000 4.124963 45 H 2.522768 4.196156 2.737591 9.113377 3.756317 46 H 5.645346 6.910592 3.002134 9.651448 6.643479 47 H 6.656417 7.875538 3.486555 10.576422 7.732458 48 H 6.074524 6.861017 4.184770 11.331402 6.938704 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760529 2.549241 1.563829 0.000000 15 C 5.839259 3.921320 2.560289 1.535517 0.000000 16 C 5.443119 2.968055 2.521198 1.506484 2.487517 17 C 7.220851 4.774906 4.810172 3.917144 4.683961 18 C 6.668575 4.355292 4.256147 3.668869 4.359649 19 C 10.330618 8.891763 8.888688 8.909277 9.277099 20 C 7.372808 5.318762 5.261087 4.931363 5.495086 21 C 8.341284 6.338604 6.491750 6.137501 6.787090 22 C 9.212199 7.410165 7.553772 7.333965 7.902538 23 C 9.215827 7.603552 7.587464 7.528029 7.942536 24 C 8.348921 6.779904 6.569537 6.589146 6.879249 25 C 7.384713 5.594756 5.322025 5.229786 5.568151 26 C 3.218340 2.512423 1.526216 2.538105 3.003485 27 C 3.606212 3.567814 2.533172 3.629265 3.682308 28 C 4.237686 4.702580 3.806453 4.778950 4.684911 29 C 4.539526 5.064439 4.351045 5.133808 5.126046 30 C 4.231991 4.383442 3.849074 4.427619 4.658709 31 C 3.575038 3.107889 2.562990 3.125097 3.624954 32 H 3.131940 4.461796 5.200860 6.636536 7.615857 33 H 1.080476 2.854823 3.539246 4.812920 5.838348 34 H 4.375828 2.655589 1.924541 2.487724 3.075449 35 H 4.872436 2.749971 2.166468 1.092105 2.154477 36 H 8.144759 5.732891 5.869190 4.953814 5.683879 37 H 8.579281 6.487916 6.781007 6.303456 7.067052 38 H 10.039767 8.262428 8.510125 8.263330 8.882929 39 H 8.602655 7.243172 6.914253 7.064385 7.216310 40 H 6.852459 5.129393 4.619198 4.608377 4.789491 41 H 3.913664 3.807967 2.725464 3.871175 3.833165 42 H 5.363004 6.109023 5.433900 6.185451 6.093889 43 H 4.886575 5.066515 4.698361 5.102199 5.371722 44 H 2.733438 1.090361 2.190362 2.807750 4.226705 45 H 3.308984 1.090311 2.180513 2.762005 4.198769 46 H 6.023853 4.220623 2.781884 2.169545 1.092037 47 H 6.795310 4.715331 3.510894 2.171497 1.092344 48 H 5.800472 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734862 6.613639 5.702159 0.000000 20 C 3.596575 2.537507 1.474672 4.227567 0.000000 21 C 4.716925 3.034767 2.503543 3.719572 1.400257 22 C 5.972909 4.411625 3.775457 2.453544 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486856 3.720074 1.399873 26 C 3.866640 6.243124 5.748518 10.258690 6.749523 27 C 4.882181 7.240848 6.554875 10.498098 7.363949 28 C 6.137850 8.534724 7.908912 11.833917 8.745462 29 C 6.585745 8.991436 8.551312 12.879530 9.539201 30 C 5.874216 8.214209 7.955360 12.693964 9.079911 31 C 4.527827 6.848391 6.598258 11.451274 7.747344 32 H 6.812709 8.022346 7.120159 8.897742 7.200348 33 H 5.697672 7.608856 7.193518 11.235538 8.050058 34 H 2.452588 4.194861 3.175110 7.071883 3.772041 35 H 2.120057 4.267354 4.329137 9.790001 5.699095 36 H 3.489689 1.079781 2.208797 6.611419 2.940090 37 H 4.822883 2.753566 2.729233 4.584729 2.161151 38 H 6.859490 5.077104 4.648593 2.675412 3.403666 39 H 6.179937 5.875688 4.633378 2.675762 3.403989 40 H 3.778712 4.023036 2.686530 4.593561 2.150956 41 H 4.904079 7.143385 6.283369 9.740122 6.905374 42 H 7.650927 10.059241 9.629148 13.898165 10.611092 43 H 6.517838 8.773341 8.654938 13.585775 9.854567 44 H 3.356155 5.095528 4.951157 9.787911 6.059447 45 H 2.579615 3.931005 3.509170 8.029963 4.423480 46 H 2.771810 4.805726 4.202333 8.590454 5.102799 47 H 2.697410 4.501039 4.416711 9.468525 5.611704 48 H 3.440359 5.716467 5.412469 10.249626 6.538454 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386118 0.000000 26 C 8.005821 9.042365 8.997979 7.904693 6.702546 27 C 8.678786 9.581015 9.337490 8.131699 7.056574 28 C 10.061984 10.964308 10.697983 9.472037 8.421335 29 C 10.818276 11.820289 11.680826 10.510332 9.378126 30 C 10.293808 11.396376 11.419508 10.343115 9.121269 31 C 8.937336 10.064348 10.147678 9.121930 7.867670 32 H 7.958706 8.392458 8.116712 7.367782 6.879372 33 H 9.047065 10.005555 10.068127 9.183571 8.136039 34 H 5.091466 5.978174 5.818165 4.709124 3.526666 35 H 6.793390 8.061472 8.385692 7.534677 6.162440 36 H 2.942656 4.262010 5.272423 5.281551 4.281339 37 H 1.084394 2.133394 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147629 40 H 3.395717 3.872731 3.390734 2.142426 1.083569 41 H 8.238891 9.026189 8.650730 7.392199 6.418917 42 H 11.896272 12.887137 12.719661 11.529518 10.419242 43 H 11.021476 12.176218 12.282697 11.252631 9.998042 44 H 6.996743 8.149102 8.469471 7.717615 6.493453 45 H 5.341762 6.429182 6.724711 6.024393 4.851691 46 H 6.461543 7.448702 7.319070 6.159416 4.927928 47 H 6.817036 7.974633 8.117522 7.145051 5.828666 48 H 7.844087 8.946225 8.938037 7.824648 6.542572 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559260 5.492104 6.269276 7.036571 7.090137 33 H 3.050294 3.544676 3.919460 3.900482 3.445975 34 H 3.196753 3.609166 4.993498 5.876989 5.634911 35 H 2.758512 4.040216 4.998748 5.055826 4.099585 36 H 7.296778 8.316044 9.604891 10.031244 9.209543 37 H 8.304541 9.118225 10.487057 11.128980 10.480181 38 H 10.013684 10.597150 11.981327 12.807184 12.337552 39 H 8.131724 8.174285 9.461553 10.592641 10.567053 40 H 5.898149 6.137382 7.480399 8.486072 8.320228 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752838 3.993135 4.928728 4.988018 4.059295 45 H 3.461362 4.469107 5.690040 6.121691 5.431061 46 H 3.332401 3.678418 4.770589 5.476002 5.248159 47 H 4.010134 4.742981 5.666653 5.989811 5.425337 48 H 2.668732 3.205906 3.956618 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399145 0.000000 33 H 2.983717 4.162757 0.000000 34 H 4.434741 5.026420 4.940794 0.000000 35 H 2.823941 7.125605 4.717506 3.490635 0.000000 36 H 7.846064 8.836511 8.537587 5.235109 5.212423 37 H 9.101532 8.416418 9.218525 5.621936 6.806308 38 H 10.990880 9.138958 10.837187 6.998889 8.928226 39 H 9.422353 7.415655 9.463937 4.995819 8.072152 40 H 7.124654 6.526332 7.564018 2.752184 5.623870 41 H 3.367027 5.154305 4.127955 3.169631 4.522695 42 H 3.386795 7.794893 4.662472 6.930413 6.063099 43 H 2.135611 7.882644 3.961402 6.556477 4.572290 44 H 2.821866 5.161065 2.695780 3.633810 2.562411 45 H 4.113928 4.605662 3.796524 2.540021 3.070396 46 H 4.258872 7.390186 6.180687 2.647530 3.061410 47 H 4.432543 8.586681 6.758145 3.888601 2.512408 48 H 3.076592 7.833228 5.640916 3.742594 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726906 2.457346 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747522 4.298135 4.956575 2.472076 0.000000 41 H 8.219120 8.789833 10.064635 7.332300 5.455029 42 H 11.095168 12.212049 13.878540 11.571052 9.507482 43 H 9.719635 11.124161 13.085633 11.528954 9.238510 44 H 5.985600 7.000108 8.945265 8.242339 6.075984 45 H 4.836504 5.447464 7.241160 6.598947 4.561470 46 H 5.816584 6.899033 8.475631 6.380661 4.040592 47 H 5.393010 7.007437 8.908439 7.556053 5.157854 48 H 6.714288 8.125813 9.936717 8.085658 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475960 5.984977 4.539076 0.000000 45 H 4.538468 7.176861 6.087654 1.771928 0.000000 46 H 3.518057 6.435853 6.082570 4.762061 4.411476 47 H 4.911879 6.909236 6.005732 4.906641 4.853114 48 H 3.563957 5.171992 4.573546 4.424019 4.756341 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2318994 0.0729720 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733060730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308496606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 -0.000008 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3643 3583. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000001770 0.000001788 2 9 0.000000155 0.000001784 0.000001191 3 9 -0.000001696 -0.000000501 -0.000000736 4 8 -0.000000614 -0.000000304 -0.000000220 5 7 0.000002096 -0.000000392 0.000000006 6 7 0.000001766 -0.000001799 -0.000000244 7 7 0.000002073 -0.000001395 -0.000001295 8 7 -0.000000357 0.000000427 0.000000763 9 7 -0.000000501 -0.000002719 -0.000002383 10 6 0.000001524 -0.000001732 -0.000000418 11 6 0.000001772 -0.000000211 0.000000663 12 6 0.000001181 0.000000415 0.000000428 13 6 0.000000641 0.000000800 0.000000544 14 6 -0.000000199 0.000000846 0.000000589 15 6 -0.000001500 0.000001121 0.000000505 16 6 -0.000000576 0.000000562 0.000001047 17 6 0.000000141 0.000001507 0.000000643 18 6 -0.000000012 0.000000330 -0.000000599 19 6 0.000000639 -0.000003180 -0.000000974 20 6 -0.000000101 -0.000000068 -0.000000351 21 6 0.000000898 -0.000000784 0.000000055 22 6 -0.000000015 -0.000000462 -0.000000814 23 6 -0.000000164 -0.000001618 -0.000001480 24 6 -0.000000890 -0.000001774 -0.000001325 25 6 -0.000000430 -0.000000889 -0.000000607 26 6 -0.000000257 0.000000552 0.000000169 27 6 -0.000000842 -0.000000165 -0.000000085 28 6 -0.000001052 -0.000000108 -0.000000283 29 6 -0.000000656 0.000000902 0.000000377 30 6 -0.000000455 0.000001282 0.000000787 31 6 -0.000000078 0.000001354 0.000000578 32 1 0.000002261 -0.000002371 -0.000001010 33 1 0.000001895 -0.000000166 0.000000340 34 1 -0.000000368 -0.000000265 -0.000000467 35 1 -0.000000288 0.000001887 0.000001011 36 1 0.000000282 0.000001666 0.000000991 37 1 0.000000960 0.000000232 0.000000582 38 1 0.000000874 -0.000001139 -0.000000491 39 1 -0.000000983 -0.000002352 -0.000001607 40 1 -0.000000951 -0.000001097 -0.000000675 41 1 -0.000001240 -0.000000541 -0.000000704 42 1 -0.000000972 0.000000790 0.000000204 43 1 -0.000000128 0.000001874 0.000001175 44 1 0.000001038 0.000001096 0.000000869 45 1 0.000001414 0.000000407 0.000000331 46 1 -0.000002333 0.000001024 0.000000018 47 1 -0.000002147 0.000001811 0.000000782 48 1 -0.000001906 0.000001593 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000694 RMS 0.000000188 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= 3.50D-11 DEPred=-3.84D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00099 0.00289 0.00302 0.00410 Eigenvalues --- 0.00646 0.00735 0.00838 0.01192 0.01198 Eigenvalues --- 0.01447 0.01510 0.01786 0.01838 0.01919 Eigenvalues --- 0.01990 0.02021 0.02101 0.02135 0.02166 Eigenvalues --- 0.02170 0.02180 0.02219 0.02257 0.02268 Eigenvalues --- 0.02323 0.02375 0.02440 0.02516 0.02643 Eigenvalues --- 0.02799 0.03301 0.03648 0.03803 0.04252 Eigenvalues --- 0.04832 0.04934 0.05288 0.05377 0.05443 Eigenvalues --- 0.05567 0.05934 0.06058 0.06448 0.07420 Eigenvalues --- 0.07633 0.08118 0.08708 0.08944 0.11009 Eigenvalues --- 0.11612 0.12455 0.12630 0.13657 0.13900 Eigenvalues --- 0.14747 0.15243 0.15458 0.15644 0.15715 Eigenvalues --- 0.15895 0.15996 0.15998 0.16157 0.16609 Eigenvalues --- 0.17162 0.17533 0.18445 0.19449 0.19815 Eigenvalues --- 0.20333 0.21364 0.21717 0.22090 0.22255 Eigenvalues --- 0.22980 0.23096 0.23235 0.23910 0.23940 Eigenvalues --- 0.24459 0.24778 0.25350 0.26356 0.27392 Eigenvalues --- 0.27490 0.28562 0.29555 0.29854 0.31164 Eigenvalues --- 0.31544 0.31984 0.32719 0.33293 0.34132 Eigenvalues --- 0.34374 0.34507 0.34658 0.34814 0.35244 Eigenvalues --- 0.35356 0.35372 0.35480 0.35527 0.35568 Eigenvalues --- 0.35636 0.35807 0.35963 0.36263 0.36464 Eigenvalues --- 0.37048 0.37671 0.38432 0.39898 0.40869 Eigenvalues --- 0.41933 0.42402 0.42617 0.43188 0.43927 Eigenvalues --- 0.45426 0.45779 0.46195 0.46798 0.47255 Eigenvalues --- 0.47868 0.48227 0.48799 0.49518 0.50854 Eigenvalues --- 0.51354 0.52293 0.52836 0.55612 0.58886 Eigenvalues --- 0.59666 0.65011 1.25801 Eigenvalue 1 is 9.84D-11 Eigenvector: D61 D62 D60 D58 D59 1 -0.22640 -0.21931 -0.20808 -0.19323 -0.18614 D57 D55 D56 D102 D36 1 -0.17491 -0.15957 -0.15248 0.14538 -0.14230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-2.39547318D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07606 0.06862 0.57621 0.25436 0.02475 Iteration 1 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86035 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89707 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00001 1.86968 A24 1.91498 0.00000 0.00000 0.00000 0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 -0.00001 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94416 A28 1.92662 0.00000 0.00000 0.00000 0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88995 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 -0.00001 2.09154 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D2 3.12760 0.00000 0.00001 0.00001 0.00002 3.12761 D3 0.00806 0.00000 0.00000 -0.00001 -0.00001 0.00805 D4 -3.11312 0.00000 0.00000 -0.00001 -0.00001 -3.11313 D5 1.26510 0.00000 0.00001 -0.00002 -0.00001 1.26509 D6 -0.84828 0.00000 0.00000 -0.00002 -0.00002 -0.84829 D7 -2.94935 0.00000 0.00001 -0.00002 -0.00001 -2.94936 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 -0.00001 -0.00001 3.08671 D10 -0.00606 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14006 0.00000 0.00000 0.00000 -0.00001 -3.14007 D12 -3.08136 0.00000 0.00000 0.00002 0.00002 -3.08134 D13 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0.00000 -0.00001 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14079 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13504 D99 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00001 0.00001 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 0.00000 -0.00001 -0.00002 -0.02211 D106 3.10877 0.00000 0.00000 -0.00001 -0.00001 3.10876 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00002 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 -0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.019182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927817 6.677440 2 9 0 -2.006657 10.812433 2.835615 3 9 0 2.412485 9.468954 0.000266 4 8 0 1.072994 8.393377 4.471665 5 7 0 1.117159 11.170013 5.084238 6 7 0 2.152199 10.906878 5.913904 7 7 0 2.698889 12.551759 4.461764 8 7 0 -0.511457 7.358147 6.486288 9 7 0 3.789870 4.281653 11.978361 10 6 0 3.071523 11.760016 5.502131 11 6 0 1.463235 12.145985 4.227240 12 6 0 -0.104850 10.396201 5.145467 13 6 0 -0.064426 9.169037 4.193649 14 6 0 -1.365223 8.319573 4.372315 15 6 0 -1.373929 7.104400 3.433648 16 6 0 -1.499477 7.859397 5.800500 17 6 0 -2.209292 7.235677 8.040659 18 6 0 -0.891002 7.007026 7.765387 19 6 0 2.997847 4.743999 11.268270 20 6 0 0.109622 6.428809 8.681398 21 6 0 -0.108416 6.398280 10.064240 22 6 0 0.832816 5.843398 10.916338 23 6 0 2.017468 5.315929 10.389522 24 6 0 2.251199 5.348645 9.010419 25 6 0 1.300495 5.902363 8.167280 26 6 0 0.062695 9.652306 2.751556 27 6 0 1.188234 9.325219 1.997420 28 6 0 1.313630 9.799347 0.701834 29 6 0 0.353436 10.599969 0.105931 30 6 0 -0.775122 10.932425 0.846893 31 6 0 -0.898917 10.457706 2.141359 32 1 0 4.042837 11.817449 5.972737 33 1 0 0.793227 12.525503 3.469294 34 1 0 0.904161 7.946029 5.320566 35 1 0 -2.219752 8.957246 4.136003 36 1 0 -2.757819 7.022100 8.945881 37 1 0 -1.011568 6.825392 10.485905 38 1 0 0.658236 5.825237 11.985891 39 1 0 3.169860 4.940088 8.605253 40 1 0 1.475266 5.923979 7.098118 41 1 0 1.961438 8.705095 2.430474 42 1 0 0.486000 10.953423 -0.909320 43 1 0 -1.558359 11.555734 0.432469 44 1 0 -0.946301 11.045109 4.901001 45 1 0 -0.210023 10.061548 6.177806 46 1 0 -0.494891 6.482288 3.614791 47 1 0 -2.270654 6.503217 3.600011 48 1 0 -1.365135 7.426832 2.390083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904420 0.000000 3 F 8.728007 5.419683 0.000000 4 O 4.649065 4.244142 4.790043 0.000000 5 N 5.472004 3.865539 5.515274 2.843748 0.000000 6 N 5.994163 5.175024 6.091510 3.092317 1.352366 7 N 7.660724 5.273687 5.430532 4.464949 2.190563 8 N 2.553174 5.243580 7.421148 2.764217 4.375895 9 N 9.348821 12.642810 13.125550 8.979877 10.105534 10 C 7.269423 5.813444 5.996150 4.048486 2.083813 11 C 6.607094 3.969273 5.092631 3.780754 1.344149 12 C 4.096435 3.020850 5.802574 2.419221 1.447701 13 C 4.035578 2.883967 4.879498 1.404517 2.488613 14 C 2.848939 2.997872 5.891263 2.441356 3.846305 15 C 3.717703 3.808871 5.631710 2.954043 5.045708 16 C 1.733224 4.215234 7.178916 2.944239 4.280186 17 C 1.717990 6.318760 9.539197 4.985117 5.940092 18 C 2.539591 6.326805 8.790406 4.077727 5.343382 19 C 8.191560 11.531723 12.232570 7.950904 9.114433 20 C 3.986052 7.607101 9.481969 4.744415 6.036034 21 C 4.704278 8.679924 10.819776 6.054175 7.005133 22 C 6.078592 9.902121 11.610368 6.934976 7.903611 23 C 6.760581 10.171856 11.195548 6.736746 7.951534 24 C 6.292507 9.279575 9.908876 5.590961 7.112613 25 C 4.975486 7.966976 8.980937 4.462565 6.106300 26 C 5.265281 2.373853 3.622807 2.358894 2.976027 27 C 6.429410 3.622389 2.346930 2.646412 3.596771 28 C 7.599791 4.074760 1.344932 4.030668 4.595954 29 C 7.843672 3.614742 2.351604 4.944335 5.068705 30 C 6.923984 2.342241 3.608236 4.795964 4.646748 31 C 5.600107 1.354589 4.065378 3.685134 3.637648 32 H 8.070170 6.888249 6.621472 4.774668 3.125412 33 H 6.765041 3.342979 4.898842 4.261159 2.133150 34 H 4.126577 4.781644 5.735847 0.974299 3.239644 35 H 2.848931 2.275552 6.230874 3.357498 4.114664 36 H 2.453858 7.229538 10.618059 6.047656 6.865342 37 H 4.432323 8.684103 11.342892 6.555537 7.251566 38 H 6.777271 10.756455 12.649477 7.951790 8.741284 39 H 7.114969 9.724685 9.753464 5.780018 7.444669 40 H 4.914976 7.361366 7.989039 3.627397 5.630704 41 H 6.571643 4.511185 2.587052 2.247879 3.719017 42 H 8.877841 4.500861 2.596602 5.987771 6.030590 43 H 7.363382 2.555108 4.506557 5.765381 5.380161 44 H 4.130602 2.333304 6.146781 3.360590 2.075342 45 H 3.542164 3.868070 6.737263 2.709214 2.045971 46 H 4.208266 4.652173 5.517047 2.616249 5.170372 47 H 3.467235 4.384443 6.609505 3.938587 5.954762 48 H 4.613251 3.474528 4.914459 3.348383 5.237524 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473944 6.432621 0.000000 9 N 9.129798 11.228719 7.624244 0.000000 10 C 1.320060 1.359440 5.760448 9.918846 0.000000 11 C 2.203383 1.321550 5.650318 11.284540 2.088279 12 C 2.438351 3.602059 3.345579 9.962178 3.475132 13 C 3.300424 4.376140 2.955563 9.967140 4.273111 14 C 4.630648 5.868254 2.474295 10.036519 5.726940 15 C 5.748398 6.878850 3.182272 10.375203 6.761318 16 C 4.757598 6.437138 1.302974 8.885011 6.016468 17 C 6.084686 8.072140 2.305149 7.760264 7.402754 18 C 5.281847 7.385479 1.379651 6.862024 6.588994 19 C 8.207645 10.362385 6.482001 1.159868 9.081756 20 C 5.646614 7.874017 2.463315 5.387436 6.877672 21 C 6.531701 8.782596 3.726329 4.831212 7.724834 22 C 7.239057 9.494517 4.871024 3.508719 8.326573 23 C 7.162961 9.378693 5.079503 2.595293 8.156217 24 C 6.363345 8.530858 4.247540 3.509226 7.354366 25 C 5.554122 7.739562 2.868486 4.831980 6.674703 26 C 3.992547 4.275647 4.420525 11.307948 4.589243 27 C 4.332403 4.331931 5.187316 11.481518 4.664548 28 C 5.394025 4.861254 6.538372 12.795968 5.475150 29 C 6.087881 5.318262 7.208773 13.881095 6.152453 30 C 5.851877 5.268613 6.681898 13.747055 6.095312 31 C 4.872696 4.765872 5.351243 12.525773 5.362387 32 H 2.099312 2.151383 6.394584 9.639489 1.080842 33 H 3.231543 2.148774 6.124215 12.220686 3.147861 34 H 3.267457 5.017104 1.925743 8.129035 4.390549 35 H 5.106462 6.100792 3.316509 10.930659 6.141613 36 H 6.956484 8.969955 3.347935 7.718693 8.263685 37 H 6.897184 9.102145 4.065818 5.634877 8.115427 38 H 8.057544 10.296739 5.827832 3.491395 9.115081 39 H 6.624317 8.679162 4.887650 3.492250 7.493361 40 H 5.166225 7.237063 2.525519 5.645476 6.257359 41 H 4.125351 4.412118 4.937520 10.680457 4.472125 42 H 7.023872 6.024956 8.283474 14.883562 6.960045 43 H 6.650969 5.945707 7.440730 14.656857 6.868698 44 H 3.262789 3.968669 4.036820 10.874957 4.124968 45 H 2.522761 4.196155 2.737590 9.113329 3.756311 46 H 5.645352 6.910576 3.002149 9.651491 6.643476 47 H 6.656423 7.875521 3.486585 10.576486 7.732455 48 H 6.074510 6.860978 4.184780 11.331430 6.938679 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346206 1.553552 0.000000 14 C 4.760531 2.549253 1.563836 0.000000 15 C 5.839252 3.921331 2.560298 1.535518 0.000000 16 C 5.443128 2.968068 2.521209 1.506485 2.487522 17 C 7.220854 4.774905 4.810178 3.917145 4.683974 18 C 6.668569 4.355287 4.256153 3.668869 4.359663 19 C 10.330564 8.891728 8.888687 8.909282 9.277134 20 C 7.372781 5.318741 5.261088 4.931364 5.495109 21 C 8.341269 6.338589 6.491754 6.137502 6.787111 22 C 9.212169 7.410140 7.553772 7.333965 7.902562 23 C 9.215778 7.603519 7.587461 7.528031 7.942567 24 C 8.348863 6.779870 6.569535 6.589152 6.879287 25 C 7.384661 5.594723 5.322022 5.229791 5.568187 26 C 3.218322 2.512422 1.526218 2.538107 3.003491 27 C 3.606168 3.567810 2.533174 3.629268 3.682318 28 C 4.237639 4.702574 3.806455 4.778956 4.684924 29 C 4.539495 5.064433 4.351047 5.133813 5.126060 30 C 4.231987 4.383440 3.849078 4.427620 4.658717 31 C 3.575045 3.107892 2.562994 3.125095 3.624957 32 H 3.131939 4.461797 5.200851 6.636535 7.615849 33 H 1.080474 2.854825 3.539226 4.812920 5.838338 34 H 4.375793 2.655580 1.924540 2.487733 3.075466 35 H 4.872450 2.749985 2.166473 1.092104 2.154474 36 H 8.144757 5.732883 5.869192 4.953813 5.683893 37 H 8.579292 6.487919 6.781021 6.303462 7.067070 38 H 10.039748 8.262409 8.510128 8.263331 8.882950 39 H 8.602589 7.243136 6.914252 7.064394 7.216354 40 H 6.852405 5.129365 4.619199 4.608389 4.789535 41 H 3.913604 3.807962 2.725464 3.871181 3.833178 42 H 5.362970 6.109014 5.433902 6.185456 6.093906 43 H 4.886585 5.066513 4.698365 5.102199 5.371729 44 H 2.733449 1.090361 2.190364 2.807766 4.226722 45 H 3.308984 1.090310 2.180516 2.762021 4.198785 46 H 6.023854 4.220642 2.781906 2.169548 1.092037 47 H 6.795306 4.715344 3.510904 2.171499 1.092344 48 H 5.800451 4.242360 2.824884 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734865 6.613640 5.702160 0.000000 20 C 3.596576 2.537507 1.474673 4.227568 0.000000 21 C 4.716926 3.034764 2.503544 3.719571 1.400258 22 C 5.972909 4.411620 3.775456 2.453547 2.420882 23 C 6.316427 5.202700 4.266742 1.435425 2.792143 24 C 5.538503 4.939362 3.764805 2.453768 2.421024 25 C 4.155896 3.756642 2.486857 3.720074 1.399872 26 C 3.866647 6.243127 5.748526 10.258705 6.749531 27 C 4.882195 7.240863 6.554898 10.498140 7.363977 28 C 6.137863 8.534737 7.908935 11.833964 8.745491 29 C 6.585752 8.991437 8.551324 12.879562 9.539218 30 C 5.874216 8.214199 7.955360 12.693976 9.079912 31 C 4.527824 6.848379 6.598254 11.451277 7.747340 32 H 6.812715 8.022347 7.120150 8.897661 7.200311 33 H 5.697680 7.608860 7.193513 11.235487 8.050033 34 H 2.452613 4.194888 3.175135 7.071895 3.772061 35 H 2.120052 4.267347 4.329130 9.789997 5.699088 36 H 3.489687 1.079780 2.208800 6.611424 2.940096 37 H 4.822888 2.753562 2.729239 4.584725 2.161155 38 H 6.859490 5.077097 4.648593 2.675413 3.403667 39 H 6.179945 5.875693 4.633380 2.675761 3.403990 40 H 3.778724 4.023046 2.686534 4.593558 2.150957 41 H 4.904101 7.143413 6.283403 9.740178 6.905415 42 H 7.650934 10.059242 9.629161 13.898203 10.611111 43 H 6.517832 8.773321 8.654929 13.585777 9.854561 44 H 3.356168 5.095525 4.951150 9.787871 6.059424 45 H 2.579635 3.931010 3.509166 8.029918 4.423454 46 H 2.771812 4.805733 4.202345 8.590495 5.102823 47 H 2.697423 4.501069 4.416744 9.468588 5.611751 48 H 3.440364 5.716481 5.412480 10.249655 6.538472 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407629 1.399700 0.000000 24 C 2.789275 2.426750 1.399152 0.000000 25 C 2.414420 2.789179 2.407553 1.386118 0.000000 26 C 8.005830 9.042374 8.997990 7.904708 6.702559 27 C 8.678816 9.581048 9.337526 8.131739 7.056608 28 C 10.062013 10.964342 10.698024 9.472083 8.421374 29 C 10.818291 11.820308 11.680853 10.510367 9.378154 30 C 10.293806 11.396376 11.419516 10.343131 9.121282 31 C 8.937330 10.064343 10.147678 9.121936 7.867674 32 H 7.958686 8.392420 8.116641 7.367693 6.879295 33 H 9.047050 10.005526 10.068081 9.183519 8.135992 34 H 5.091490 5.978194 5.818177 4.709132 3.526674 35 H 6.793382 8.061462 8.385686 7.534675 6.162438 36 H 2.942654 4.262007 5.272427 5.281560 4.281348 37 H 1.084393 2.133386 3.385680 3.873434 3.402005 38 H 2.146830 1.083860 2.157615 3.408534 3.873013 39 H 3.873250 3.408644 2.157053 1.083982 2.147631 40 H 3.395717 3.872730 3.390729 2.142422 1.083568 41 H 8.238936 9.026238 8.650782 7.392252 6.418964 42 H 11.896288 12.887157 12.719692 11.529557 10.419275 43 H 11.021464 12.176207 12.282695 11.252640 9.998048 44 H 6.996721 8.149070 8.469433 7.717579 6.493421 45 H 5.341743 6.429151 6.724668 6.024347 4.851648 46 H 6.461564 7.448729 7.319106 6.159460 4.927969 47 H 6.817077 7.974680 8.117580 7.145117 5.828729 48 H 7.844103 8.946244 8.938061 7.824677 6.542599 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443027 2.785963 2.380712 1.390394 0.000000 31 C 1.394886 2.378959 2.720484 2.394075 1.384314 32 H 5.559261 5.492095 6.269269 7.036572 7.090153 33 H 3.050260 3.544610 3.919386 3.900425 3.445955 34 H 3.196758 3.609178 4.993510 5.876999 5.634918 35 H 2.758508 4.040211 4.998743 5.055820 4.099577 36 H 7.296777 8.316057 9.604900 10.031240 9.209525 37 H 8.304556 9.118258 10.487087 11.128995 10.480181 38 H 10.013694 10.597184 11.981362 12.807202 12.337551 39 H 8.131743 8.174330 9.461608 10.592685 10.567078 40 H 5.898168 6.137421 7.480445 8.486111 8.320252 41 H 2.146049 1.081634 2.145982 3.402898 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162210 43 H 3.410134 3.868855 3.377243 2.162192 1.083384 44 H 2.752833 3.993124 4.928713 4.988002 4.059284 45 H 3.461364 4.469107 5.690038 6.121687 5.431058 46 H 3.332430 3.678458 4.770634 5.476044 5.248191 47 H 4.010132 4.742984 5.666656 5.989810 5.425326 48 H 2.668725 3.205893 3.956613 4.270789 3.875401 31 32 33 34 35 31 C 0.000000 32 H 6.399163 0.000000 33 H 2.983713 4.162755 0.000000 34 H 4.434746 5.026381 4.940759 0.000000 35 H 2.823931 7.125614 4.717520 3.490642 0.000000 36 H 7.846046 8.836509 8.537586 5.235136 5.212412 37 H 9.101530 8.416432 9.218534 5.621972 6.806304 38 H 10.990874 9.138936 10.837167 6.998913 8.928216 39 H 9.422367 7.415547 9.463878 4.995823 8.072154 40 H 7.124668 6.526247 7.563971 2.752188 5.623877 41 H 3.367026 5.154279 4.127878 3.169645 4.522693 42 H 3.386794 7.794892 4.662412 6.930423 6.063093 43 H 2.135611 7.882668 3.961403 6.556483 4.572280 44 H 2.821863 5.161069 2.695794 3.633806 2.562434 45 H 4.113930 4.605655 3.796527 2.540016 3.070416 46 H 4.258896 7.390184 6.180685 2.647556 3.061409 47 H 4.432529 8.586680 6.758135 3.888633 2.512397 48 H 3.076593 7.833204 5.640892 3.742593 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726899 2.457338 0.000000 39 H 6.291914 4.957375 4.303540 0.000000 40 H 4.747537 4.298138 4.956573 2.472073 0.000000 41 H 8.219148 8.789881 10.064686 7.332357 5.455078 42 H 11.095164 12.212064 13.878560 11.571103 9.507525 43 H 9.719606 11.124149 13.085620 11.528974 9.238530 44 H 5.985588 7.000102 8.945238 8.242303 6.075960 45 H 4.836502 5.447467 7.241136 6.598899 4.561431 46 H 5.816594 6.899050 8.475655 6.380712 4.040643 47 H 5.393041 7.007470 8.908481 7.556125 5.157925 48 H 6.714303 8.125828 9.936734 8.085692 5.700179 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518447 0.000000 44 H 4.475948 5.984958 4.539067 0.000000 45 H 4.538468 7.176854 6.087651 1.771929 0.000000 46 H 3.518100 6.435898 6.082598 4.762084 4.411496 47 H 4.911893 6.909236 6.005716 4.906656 4.853138 48 H 3.563941 5.172002 4.573557 4.424032 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774655 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): 0.2319009 0.0729722 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4732792449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308227956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000031 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3661 3554. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001518 0.000003549 0.000000691 2 9 0.000001402 0.000002120 0.000001221 3 9 -0.000000949 -0.000001018 -0.000001164 4 8 -0.000001142 -0.000000400 -0.000000765 5 7 0.000000615 -0.000000960 0.000001827 6 7 0.000000906 0.000000193 -0.000000670 7 7 0.000002971 0.000000913 0.000002326 8 7 -0.000002117 0.000001449 -0.000001389 9 7 -0.000000096 -0.000002987 -0.000001943 10 6 0.000001645 -0.000002560 -0.000002644 11 6 0.000002408 -0.000002795 -0.000000947 12 6 0.000002881 0.000000348 -0.000000716 13 6 -0.000003236 -0.000001136 0.000000513 14 6 0.000000594 0.000001389 0.000000886 15 6 -0.000000906 0.000001837 0.000000655 16 6 0.000003761 -0.000000524 0.000001313 17 6 0.000000984 0.000000106 0.000000292 18 6 0.000000718 0.000001894 0.000001147 19 6 -0.000000609 -0.000002503 -0.000002133 20 6 -0.000000790 -0.000000373 -0.000000096 21 6 -0.000000622 0.000000072 -0.000000515 22 6 0.000002952 -0.000002780 -0.000000770 23 6 -0.000000022 -0.000001696 0.000000726 24 6 -0.000000714 -0.000001524 -0.000001400 25 6 -0.000000066 -0.000001975 -0.000001066 26 6 -0.000001495 0.000000596 0.000000885 27 6 0.000000256 0.000000172 -0.000000297 28 6 -0.000001492 0.000000382 0.000000319 29 6 -0.000000781 0.000000756 0.000000162 30 6 -0.000000603 0.000001321 0.000001150 31 6 -0.000000825 0.000000642 0.000001493 32 1 0.000002639 -0.000002761 -0.000001204 33 1 0.000001170 0.000000325 -0.000000292 34 1 -0.000000595 -0.000000338 -0.000000619 35 1 -0.000000380 0.000002535 0.000000606 36 1 0.000000322 0.000001013 0.000001553 37 1 0.000000437 0.000000703 0.000000017 38 1 0.000000820 -0.000000782 -0.000000240 39 1 -0.000001187 -0.000001949 -0.000001623 40 1 -0.000001160 -0.000000538 -0.000001230 41 1 -0.000000976 -0.000000965 -0.000000599 42 1 -0.000000830 0.000000767 -0.000000021 43 1 -0.000000020 0.000001789 0.000001222 44 1 0.000001035 0.000001312 0.000000846 45 1 0.000000863 -0.000000142 0.000000721 46 1 -0.000002063 0.000001022 0.000000222 47 1 -0.000002192 0.000001906 0.000001020 48 1 -0.000001994 0.000001598 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003858 RMS 0.000000549 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= 1.70D-10 DEPred=-5.02D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00210 0.00342 0.00377 0.00542 Eigenvalues --- 0.00569 0.00815 0.00910 0.01087 0.01297 Eigenvalues --- 0.01615 0.01764 0.01850 0.01911 0.02001 Eigenvalues --- 0.02006 0.02062 0.02096 0.02135 0.02166 Eigenvalues --- 0.02170 0.02187 0.02218 0.02259 0.02275 Eigenvalues --- 0.02342 0.02401 0.02458 0.02542 0.02606 Eigenvalues --- 0.02777 0.03309 0.03628 0.03865 0.04524 Eigenvalues --- 0.04716 0.04929 0.05336 0.05372 0.05567 Eigenvalues --- 0.05654 0.05796 0.06008 0.06907 0.07175 Eigenvalues --- 0.07949 0.08195 0.08841 0.08932 0.10824 Eigenvalues --- 0.12304 0.12765 0.13055 0.13660 0.14064 Eigenvalues --- 0.15238 0.15376 0.15606 0.15630 0.15732 Eigenvalues --- 0.15841 0.16002 0.16004 0.16211 0.16525 Eigenvalues --- 0.17577 0.18342 0.19322 0.19510 0.20363 Eigenvalues --- 0.20567 0.21519 0.21753 0.21917 0.22742 Eigenvalues --- 0.23012 0.23132 0.23498 0.23804 0.24484 Eigenvalues --- 0.24742 0.25169 0.25998 0.26557 0.27045 Eigenvalues --- 0.27710 0.29078 0.29186 0.30013 0.31175 Eigenvalues --- 0.31601 0.32620 0.32992 0.33872 0.34161 Eigenvalues --- 0.34428 0.34579 0.34635 0.34771 0.35137 Eigenvalues --- 0.35429 0.35455 0.35493 0.35556 0.35587 Eigenvalues --- 0.35651 0.35804 0.36280 0.36415 0.37013 Eigenvalues --- 0.37296 0.37776 0.39652 0.39725 0.41245 Eigenvalues --- 0.42055 0.42415 0.43053 0.43871 0.44052 Eigenvalues --- 0.45712 0.45839 0.46383 0.46925 0.47526 Eigenvalues --- 0.47768 0.48627 0.49023 0.49741 0.50301 Eigenvalues --- 0.51543 0.51649 0.52483 0.55341 0.58814 Eigenvalues --- 0.59816 0.65119 1.25517 Eigenvalue 1 is 2.28D-10 Eigenvector: D30 D31 D36 D37 D33 1 -0.21061 -0.20977 -0.20596 -0.20513 -0.20009 D34 D32 D38 D35 D102 1 -0.19925 -0.18953 -0.18488 -0.17900 0.17183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-1.58322973D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03751 0.01607 0.09552 0.24932 0.60159 Iteration 1 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00001 3.27533 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 -0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 -0.00001 0.00000 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.931755D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927856 6.677469 2 9 0 -2.006653 10.812433 2.835585 3 9 0 2.412509 9.468912 0.000282 4 8 0 1.072988 8.393407 4.471689 5 7 0 1.117135 11.170052 5.084224 6 7 0 2.152165 10.906942 5.913906 7 7 0 2.698858 12.551811 4.461754 8 7 0 -0.511448 7.358165 6.486305 9 7 0 3.789858 4.281569 11.978346 10 6 0 3.071484 11.760085 5.502134 11 6 0 1.463214 12.146011 4.227211 12 6 0 -0.104869 10.396238 5.145445 13 6 0 -0.064436 9.169054 4.193654 14 6 0 -1.365220 8.319587 4.372334 15 6 0 -1.373921 7.104413 3.433671 16 6 0 -1.499464 7.859415 5.800520 17 6 0 -2.209279 7.235689 8.040677 18 6 0 -0.890991 7.007040 7.765404 19 6 0 2.997844 4.743919 11.268251 20 6 0 0.109627 6.428798 8.681406 21 6 0 -0.108402 6.398267 10.064249 22 6 0 0.832833 5.843366 10.916337 23 6 0 2.017470 5.315877 10.389513 24 6 0 2.251187 5.348594 9.010406 25 6 0 1.300488 5.902331 8.167276 26 6 0 0.062694 9.652296 2.751553 27 6 0 1.188245 9.325203 1.997432 28 6 0 1.313651 9.799319 0.701843 29 6 0 0.353464 10.599938 0.105923 30 6 0 -0.775103 10.932397 0.846869 31 6 0 -0.898913 10.457690 2.141339 32 1 0 4.042795 11.817526 5.972746 33 1 0 0.793214 12.525504 3.469242 34 1 0 0.904150 7.946058 5.320589 35 1 0 -2.219752 8.957258 4.136019 36 1 0 -2.757805 7.022102 8.945899 37 1 0 -1.011537 6.825407 10.485923 38 1 0 0.658263 5.825218 11.985894 39 1 0 3.169838 4.940024 8.605232 40 1 0 1.475252 5.923954 7.098112 41 1 0 1.961441 8.705077 2.430495 42 1 0 0.486039 10.953380 -0.909331 43 1 0 -1.558337 11.555700 0.432431 44 1 0 -0.946320 11.045140 4.900952 45 1 0 -0.210061 10.061607 6.177789 46 1 0 -0.494863 6.482326 3.614793 47 1 0 -2.270628 6.503208 3.600064 48 1 0 -1.365166 7.426842 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904442 0.000000 3 F 8.728009 5.419685 0.000000 4 O 4.649050 4.244139 4.790042 0.000000 5 N 5.471990 3.865530 5.515282 2.843749 0.000000 6 N 5.994139 5.175013 6.091524 3.092325 1.352363 7 N 7.660711 5.273680 5.430562 4.464962 2.190565 8 N 2.553176 5.243603 7.421136 2.764207 4.375911 9 N 9.348826 12.642857 13.125534 8.979894 10.105621 10 C 7.269399 5.813433 5.996174 4.048496 2.083810 11 C 6.607084 3.969261 5.092637 3.780752 1.344149 12 C 4.096431 3.020837 5.802571 2.419221 1.447698 13 C 4.035570 2.883965 4.879502 1.404517 2.488618 14 C 2.848939 2.997886 5.891266 2.441348 3.846300 15 C 3.717712 3.808867 5.631702 2.954040 5.045701 16 C 1.733229 4.215259 7.178912 2.944223 4.280186 17 C 1.717992 6.318793 9.539191 4.985104 5.940106 18 C 2.539594 6.326834 8.790394 4.077718 5.343403 19 C 8.191567 11.531770 12.232551 7.950917 9.114518 20 C 3.986054 7.607137 9.481955 4.744414 6.036082 21 C 4.704281 8.679966 10.819763 6.054171 7.005178 22 C 6.078598 9.902165 11.610350 6.934975 7.903667 23 C 6.760587 10.171899 11.195530 6.736756 7.951608 24 C 6.292508 9.279610 9.908854 5.590974 7.112690 25 C 4.975488 7.967008 8.980918 4.462575 6.106366 26 C 5.265281 2.373853 3.622810 2.358891 2.976035 27 C 6.429410 3.622392 2.346930 2.646408 3.596777 28 C 7.599795 4.074760 1.344933 4.030664 4.595954 29 C 7.843686 3.614742 2.351605 4.944331 5.068699 30 C 6.924001 2.342241 3.608237 4.795960 4.646743 31 C 5.600119 1.354588 4.065381 3.685131 3.637648 32 H 8.070143 6.888237 6.621492 4.774675 3.125409 33 H 6.765040 3.342961 4.898832 4.261151 2.133153 34 H 4.126557 4.781644 5.735843 0.974298 3.239655 35 H 2.848930 2.275569 6.230886 3.357490 4.114652 36 H 2.453861 7.229577 10.618055 6.047645 6.865361 37 H 4.432327 8.684141 11.342878 6.555523 7.251589 38 H 6.777276 10.756498 12.649457 7.951783 8.741330 39 H 7.114969 9.724715 9.753437 5.780035 7.444752 40 H 4.914973 7.361388 7.989016 3.627411 5.630767 41 H 6.571634 4.511188 2.587052 2.247879 3.719036 42 H 8.877858 4.500863 2.596600 5.987767 6.030583 43 H 7.363404 2.555108 4.506557 5.765378 5.380154 44 H 4.130614 2.333281 6.146771 3.360590 2.075341 45 H 3.542143 3.868050 6.737266 2.709222 2.045968 46 H 4.208294 4.652151 5.516992 2.616230 5.170352 47 H 3.467236 4.384466 6.609508 3.938572 5.954755 48 H 4.613246 3.474505 4.914481 3.348409 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473957 6.432639 0.000000 9 N 9.129898 11.228818 7.624251 0.000000 10 C 1.320059 1.359438 5.760459 9.918951 0.000000 11 C 2.203381 1.321553 5.650333 11.284628 2.088276 12 C 2.438350 3.602057 3.345609 9.962260 3.475129 13 C 3.300431 4.376154 2.955569 9.967173 4.273120 14 C 4.630642 5.868258 2.474294 10.036526 5.726937 15 C 5.748397 6.878854 3.182267 10.375189 6.761319 16 C 4.757591 6.437142 1.302969 8.885012 6.016463 17 C 6.084689 8.072153 2.305148 7.760266 7.402757 18 C 5.281862 7.385499 1.379650 6.862028 6.589008 19 C 8.207742 10.362479 6.482007 1.159867 9.081856 20 C 5.646662 7.874064 2.463316 5.387441 6.877717 21 C 6.531742 8.782640 3.726330 4.831212 7.724872 22 C 7.239113 9.494574 4.871026 3.508714 8.326627 23 C 7.163045 9.378772 5.079508 2.595293 8.156301 24 C 6.363439 8.530943 4.247542 3.509234 7.354460 25 C 5.554202 7.739633 2.868489 4.831986 6.674780 26 C 3.992556 4.275668 4.420526 11.307970 4.589257 27 C 4.332414 4.331955 5.187309 11.481520 4.664566 28 C 5.394028 4.861270 6.538365 12.795965 5.475160 29 C 6.087877 5.318266 7.208775 13.881104 6.152452 30 C 5.851872 5.268615 6.681907 13.747079 6.095308 31 C 4.872696 4.765881 5.351254 12.525804 5.362389 32 H 2.099312 2.151380 6.394590 9.639599 1.080843 33 H 3.231544 2.148779 6.124231 12.220770 3.147861 34 H 3.267476 5.017125 1.925728 8.129055 4.390569 35 H 5.106448 6.100790 3.316511 10.930672 6.141602 36 H 6.956491 8.969973 3.347934 7.718689 8.263692 37 H 6.897193 9.102162 4.065817 5.634877 8.115433 38 H 8.057586 10.296784 5.827832 3.491389 9.115120 39 H 6.624425 8.679259 4.887650 3.492261 7.493472 40 H 5.166306 7.237133 2.525518 5.645487 6.257437 41 H 4.125378 4.412161 4.937504 10.680450 4.472162 42 H 7.023867 6.024957 8.283476 14.883566 6.960041 43 H 6.650961 5.945704 7.440744 14.656887 6.868690 44 H 3.262788 3.968662 4.036861 10.875054 4.124962 45 H 2.522764 4.196154 2.737629 9.113433 3.756311 46 H 5.645344 6.910561 3.002157 9.651487 6.643465 47 H 6.656414 7.875526 3.486553 10.576426 7.732450 48 H 6.074529 6.861002 4.184784 11.331435 6.938702 11 12 13 14 15 11 C 0.000000 12 C 2.522646 0.000000 13 C 3.346209 1.553551 0.000000 14 C 4.760527 2.549248 1.563828 0.000000 15 C 5.839242 3.921323 2.560286 1.535516 0.000000 16 C 5.443130 2.968079 2.521206 1.506485 2.487521 17 C 7.220871 4.774932 4.810180 3.917143 4.683968 18 C 6.668591 4.355322 4.256159 3.668868 4.359657 19 C 10.330648 8.891810 8.888717 8.909287 9.277117 20 C 7.372827 5.318798 5.261104 4.931364 5.495097 21 C 8.341315 6.338644 6.491770 6.137504 6.787101 22 C 9.212227 7.410204 7.553791 7.333968 7.902550 23 C 9.215850 7.603594 7.587488 7.528035 7.942552 24 C 8.348936 6.779944 6.569561 6.589151 6.879265 25 C 7.384722 5.594791 5.322045 5.229791 5.568167 26 C 3.218328 2.512418 1.526218 2.538106 3.003474 27 C 3.606172 3.567807 2.533177 3.629271 3.682307 28 C 4.237635 4.702564 3.806456 4.778960 4.684917 29 C 4.539483 5.064420 4.351048 5.133823 5.126057 30 C 4.231977 4.383427 3.849077 4.427631 4.658710 31 C 3.575043 3.107883 2.562993 3.125103 3.624944 32 H 3.131938 4.461794 5.200858 6.636530 7.615849 33 H 1.080478 2.854818 3.539223 4.812916 5.838319 34 H 4.375800 2.655593 1.924541 2.487719 3.075456 35 H 4.872442 2.749970 2.166464 1.092106 2.154473 36 H 8.144781 5.732915 5.869197 4.953812 5.683886 37 H 8.579318 6.487957 6.781027 6.303462 7.067066 38 H 10.039797 8.262465 8.510143 8.263332 8.882940 39 H 8.602667 7.243211 6.914278 7.064391 7.216327 40 H 6.852460 5.129426 4.619219 4.608384 4.789509 41 H 3.913623 3.807967 2.725470 3.871177 3.833162 42 H 5.362956 6.109001 5.433903 6.185468 6.093904 43 H 4.886573 5.066500 4.698363 5.102211 5.371723 44 H 2.733440 1.090363 2.190363 2.807767 4.226711 45 H 3.308979 1.090311 2.180515 2.762009 4.198779 46 H 6.023823 4.220628 2.781880 2.169543 1.092035 47 H 6.795301 4.715337 3.510893 2.171497 1.092345 48 H 5.800453 4.242354 2.824889 2.173989 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734867 6.613644 5.702165 0.000000 20 C 3.596573 2.537505 1.474673 4.227574 0.000000 21 C 4.716925 3.034766 2.503545 3.719576 1.400258 22 C 5.972909 4.411625 3.775459 2.453548 2.420883 23 C 6.316428 5.202703 4.266747 1.435426 2.792148 24 C 5.538499 4.939359 3.764805 2.453771 2.421025 25 C 4.155892 3.756640 2.486858 3.720078 1.399874 26 C 3.866648 6.243131 5.748529 10.258724 6.749541 27 C 4.882192 7.240860 6.554891 10.498138 7.363972 28 C 6.137863 8.534736 7.908929 11.833958 8.745485 29 C 6.585761 8.991448 8.551329 12.879568 9.539223 30 C 5.874230 8.214218 7.955373 12.693998 9.079929 31 C 4.527837 6.848397 6.598269 11.451306 7.747361 32 H 6.812705 8.022344 7.120157 8.897765 7.200351 33 H 5.697686 7.608885 7.193538 11.235568 8.050079 34 H 2.452590 4.194871 3.175123 7.071912 3.772060 35 H 2.120057 4.267349 4.329133 9.790008 5.699093 36 H 3.489688 1.079781 2.208799 6.611424 2.940090 37 H 4.822887 2.753570 2.729239 4.584731 2.161155 38 H 6.859489 5.077102 4.648594 2.675417 3.403667 39 H 6.179938 5.875688 4.633379 2.675763 3.403990 40 H 3.778714 4.023039 2.686532 4.593563 2.150957 41 H 4.904088 7.143399 6.283386 9.740166 6.905400 42 H 7.650944 10.059255 9.629165 13.898204 10.611115 43 H 6.517850 8.773347 8.654949 13.585806 9.854583 44 H 3.356194 5.095572 4.951202 9.787968 6.059495 45 H 2.579639 3.931034 3.509211 8.030022 4.423528 46 H 2.771822 4.805749 4.202357 8.590487 5.102826 47 H 2.697406 4.501037 4.416707 9.468526 5.611701 48 H 3.440363 5.716471 5.412479 10.249655 6.538470 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399697 0.000000 24 C 2.789275 2.426747 1.399154 0.000000 25 C 2.414421 2.789178 2.407557 1.386117 0.000000 26 C 8.005842 9.042387 8.998006 7.904720 6.702569 27 C 8.678812 9.581043 9.337523 8.131733 7.056602 28 C 10.062009 10.964335 10.698017 9.472072 8.421365 29 C 10.818300 11.820314 11.680858 10.510366 9.378154 30 C 10.293828 11.396398 11.419536 10.343144 9.121294 31 C 8.937355 10.064369 10.147704 9.121956 7.867692 32 H 7.958719 8.392470 8.116725 7.367790 6.879371 33 H 9.047102 10.005587 10.068152 9.183585 8.136048 34 H 5.091486 5.978194 5.818190 4.709149 3.526689 35 H 6.793390 8.061471 8.385696 7.534680 6.162443 36 H 2.942654 4.262010 5.272426 5.281552 4.281342 37 H 1.084395 2.133392 3.385684 3.873435 3.402007 38 H 2.146830 1.083861 2.157614 3.408534 3.873014 39 H 3.873249 3.408640 2.157053 1.083982 2.147629 40 H 3.395717 3.872730 3.390734 2.142424 1.083569 41 H 8.238921 9.026221 8.650768 7.392237 6.418949 42 H 11.896296 12.887162 12.719694 11.529552 10.419272 43 H 11.021494 12.176237 12.282722 11.252657 9.998064 44 H 6.996798 8.149154 8.469523 7.717662 6.493497 45 H 5.341812 6.429232 6.724765 6.024446 4.851741 46 H 6.461570 7.448731 7.319102 6.159446 4.927959 47 H 6.817032 7.974630 8.117522 7.145051 5.828667 48 H 7.844101 8.946243 8.938062 7.824675 6.542597 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825231 2.428912 1.384944 0.000000 30 C 2.443027 2.785965 2.380712 1.390394 0.000000 31 C 1.394886 2.378962 2.720485 2.394076 1.384315 32 H 5.559272 5.492108 6.269275 7.036569 7.090149 33 H 3.050256 3.544602 3.919367 3.900398 3.445933 34 H 3.196754 3.609172 4.993504 5.876995 5.634915 35 H 2.758511 4.040220 4.998756 5.055839 4.099596 36 H 7.296784 8.316055 9.604902 10.031255 9.209549 37 H 8.304562 9.118251 10.487081 11.129003 10.480201 38 H 10.013704 10.597176 11.981353 12.807207 12.337572 39 H 8.131753 8.174322 9.461593 10.592679 10.567085 40 H 5.898172 6.137411 7.480430 8.486103 8.320254 41 H 2.146053 1.081634 2.145982 3.402899 3.867493 42 H 3.908211 3.404897 2.147715 1.083161 2.162212 43 H 3.410134 3.868857 3.377243 2.162192 1.083384 44 H 2.752824 3.993116 4.928697 4.987980 4.059262 45 H 3.461362 4.469109 5.690033 6.121676 5.431045 46 H 3.332382 3.678405 4.770582 5.475999 5.248149 47 H 4.010127 4.742983 5.666665 5.989831 5.425347 48 H 2.668722 3.205912 3.956632 4.270797 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399165 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434744 5.026397 4.940761 0.000000 35 H 2.823944 7.125601 4.717514 3.490629 0.000000 36 H 7.846068 8.836509 8.537619 5.235120 5.212416 37 H 9.101552 8.416430 9.218571 5.621956 6.806310 38 H 10.990898 9.138969 10.837223 6.998908 8.928224 39 H 9.422382 7.415664 9.463945 4.995845 8.072157 40 H 7.124677 6.526325 7.564016 2.752209 5.623876 41 H 3.367029 5.154311 4.127883 3.169640 4.522696 42 H 3.386796 7.794886 4.662385 6.930418 6.063115 43 H 2.135611 7.882660 3.961381 6.556481 4.572300 44 H 2.821845 5.161065 2.695784 3.633819 2.562421 45 H 4.113919 4.605658 3.796522 2.540040 3.070385 46 H 4.258855 7.390173 6.180642 2.647544 3.061406 47 H 4.432540 8.586671 6.758129 3.888603 2.512409 48 H 3.076575 7.833229 5.640878 3.742609 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457341 0.000000 39 H 6.291904 4.957375 4.303539 0.000000 40 H 4.747527 4.298139 4.956574 2.472075 0.000000 41 H 8.219135 8.789862 10.064666 7.332341 5.455060 42 H 11.095180 12.212072 13.878564 11.571091 9.507514 43 H 9.719638 11.124179 13.085650 11.528985 9.238535 44 H 5.985642 7.000165 8.945316 8.242384 6.076024 45 H 4.836529 5.447510 7.241205 6.599001 4.561517 46 H 5.816610 6.899064 8.475660 6.380691 4.040624 47 H 5.393009 7.007437 8.908435 7.556052 5.157857 48 H 6.714292 8.125827 9.936733 8.085688 5.700175 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950470 2.518450 0.000000 44 H 4.475950 5.984936 4.539043 0.000000 45 H 4.538481 7.176844 6.087635 1.771928 0.000000 46 H 3.518042 6.435853 6.082560 4.762068 4.411498 47 H 4.911876 6.909261 6.005742 4.906654 4.853123 48 H 3.563963 5.172011 4.573540 4.424011 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319004 0.0729717 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4713828625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4289264516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000031 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3664 3514. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 0.000001415 -0.000000042 2 9 0.000000404 0.000001516 0.000001255 3 9 -0.000001590 -0.000000368 -0.000000348 4 8 -0.000000113 -0.000000065 -0.000001398 5 7 0.000000667 0.000000152 -0.000001980 6 7 0.000001612 -0.000000936 0.000000960 7 7 0.000000123 -0.000001512 -0.000000347 8 7 0.000000779 -0.000000551 0.000000228 9 7 0.000001490 -0.000004581 -0.000001090 10 6 0.000004753 -0.000002477 -0.000000748 11 6 0.000002119 0.000000586 -0.000001351 12 6 -0.000000691 0.000000266 0.000001105 13 6 0.000000833 0.000000053 -0.000000097 14 6 -0.000001967 0.000002866 0.000000029 15 6 -0.000003061 0.000000522 0.000000099 16 6 -0.000001499 0.000003261 -0.000000044 17 6 0.000000378 0.000001667 0.000001467 18 6 0.000000140 -0.000000078 0.000001343 19 6 -0.000002681 0.000000371 -0.000002825 20 6 0.000000584 -0.000000841 -0.000000023 21 6 0.000001198 0.000000631 0.000000053 22 6 -0.000000327 -0.000000896 0.000000329 23 6 0.000000542 -0.000003005 -0.000001915 24 6 0.000000040 -0.000001842 -0.000000962 25 6 -0.000001570 -0.000000826 -0.000000558 26 6 0.000000430 0.000000977 -0.000000346 27 6 -0.000002799 0.000000140 0.000000812 28 6 -0.000000621 -0.000000237 -0.000000913 29 6 -0.000001129 0.000000223 0.000000193 30 6 -0.000000384 0.000001396 0.000000954 31 6 0.000000912 0.000000994 0.000001177 32 1 0.000001965 -0.000002370 -0.000000848 33 1 0.000002425 -0.000000351 0.000001581 34 1 -0.000000467 -0.000000790 0.000000385 35 1 -0.000000079 0.000001429 0.000001455 36 1 0.000000637 0.000001419 0.000000976 37 1 0.000001106 -0.000000298 -0.000000043 38 1 0.000000899 -0.000001399 -0.000000930 39 1 -0.000001070 -0.000002168 -0.000001654 40 1 -0.000000937 -0.000000891 -0.000000821 41 1 -0.000000949 -0.000000546 -0.000000360 42 1 -0.000001044 0.000000812 0.000000329 43 1 -0.000000068 0.000002089 0.000001189 44 1 0.000002357 0.000000458 0.000001309 45 1 0.000001013 -0.000000262 0.000000547 46 1 -0.000001343 0.000000322 0.000000200 47 1 -0.000001406 0.000002320 0.000000531 48 1 -0.000001895 0.000001405 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004753 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002207 RMS 0.000000444 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= -2.06D-10 DEPred=-2.93D-10 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00230 0.00368 0.00449 0.00622 Eigenvalues --- 0.00666 0.00882 0.00957 0.01196 0.01704 Eigenvalues --- 0.01761 0.01783 0.01846 0.01947 0.02019 Eigenvalues --- 0.02053 0.02077 0.02117 0.02158 0.02181 Eigenvalues --- 0.02191 0.02210 0.02219 0.02268 0.02311 Eigenvalues --- 0.02401 0.02426 0.02470 0.02572 0.02733 Eigenvalues --- 0.02918 0.03338 0.03725 0.04209 0.04496 Eigenvalues --- 0.04754 0.04961 0.05367 0.05415 0.05574 Eigenvalues --- 0.05663 0.05937 0.06551 0.07022 0.07337 Eigenvalues --- 0.08087 0.08186 0.08871 0.08914 0.10485 Eigenvalues --- 0.12051 0.12518 0.13592 0.14020 0.14472 Eigenvalues --- 0.15392 0.15460 0.15615 0.15656 0.15792 Eigenvalues --- 0.15895 0.16006 0.16062 0.16464 0.16645 Eigenvalues --- 0.18085 0.18853 0.19537 0.19737 0.20525 Eigenvalues --- 0.20780 0.21605 0.21881 0.22009 0.22802 Eigenvalues --- 0.23065 0.23327 0.23521 0.23879 0.24527 Eigenvalues --- 0.24758 0.25446 0.26305 0.26516 0.27061 Eigenvalues --- 0.27838 0.29209 0.29312 0.30125 0.31422 Eigenvalues --- 0.31640 0.32657 0.33433 0.34050 0.34321 Eigenvalues --- 0.34405 0.34578 0.34830 0.34973 0.35276 Eigenvalues --- 0.35428 0.35497 0.35528 0.35561 0.35582 Eigenvalues --- 0.35693 0.35855 0.36225 0.36441 0.37302 Eigenvalues --- 0.37612 0.37859 0.39532 0.40047 0.41074 Eigenvalues --- 0.42055 0.42691 0.43045 0.43505 0.44526 Eigenvalues --- 0.45877 0.46109 0.46639 0.47447 0.47742 Eigenvalues --- 0.47935 0.48620 0.49187 0.49803 0.50517 Eigenvalues --- 0.51571 0.52191 0.52671 0.55537 0.58909 Eigenvalues --- 0.60103 0.65620 1.26948 Eigenvalue 1 is 8.11D-09 Eigenvector: D37 D36 D38 D31 D34 1 0.26209 0.25115 0.24402 0.23505 0.22628 D30 D32 D33 D35 D7 1 0.22411 0.21698 0.21534 0.20821 0.18634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-1.00954511D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08162 0.04864 0.31137 0.14049 0.41789 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00002 0.00000 0.00002 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00001 0.00066 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13174 0.00000 0.00001 0.00000 0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.873281D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927882 6.677472 2 9 0 -2.006631 10.812443 2.835590 3 9 0 2.412521 9.468872 0.000296 4 8 0 1.072993 8.393410 4.471703 5 7 0 1.117123 11.170071 5.084225 6 7 0 2.152167 10.906970 5.913895 7 7 0 2.698817 12.551861 4.461751 8 7 0 -0.511453 7.358166 6.486302 9 7 0 3.789860 4.281536 11.978305 10 6 0 3.071471 11.760128 5.502117 11 6 0 1.463177 12.146043 4.227218 12 6 0 -0.104869 10.396237 5.145461 13 6 0 -0.064429 9.169059 4.193664 14 6 0 -1.365217 8.319595 4.372333 15 6 0 -1.373911 7.104411 3.433682 16 6 0 -1.499467 7.859432 5.800521 17 6 0 -2.209278 7.235717 8.040683 18 6 0 -0.890994 7.007050 7.765404 19 6 0 2.997841 4.743903 11.268224 20 6 0 0.109623 6.428798 8.681400 21 6 0 -0.108394 6.398276 10.064245 22 6 0 0.832837 5.843362 10.916327 23 6 0 2.017464 5.315859 10.389493 24 6 0 2.251173 5.348570 9.010385 25 6 0 1.300472 5.902314 8.167262 26 6 0 0.062709 9.652299 2.751565 27 6 0 1.188255 9.325193 1.997448 28 6 0 1.313661 9.799288 0.701850 29 6 0 0.353474 10.599898 0.105921 30 6 0 -0.775088 10.932376 0.846868 31 6 0 -0.898894 10.457690 2.141345 32 1 0 4.042784 11.817583 5.972723 33 1 0 0.793162 12.525537 3.469265 34 1 0 0.904146 7.946053 5.320598 35 1 0 -2.219746 8.957265 4.136009 36 1 0 -2.757805 7.022135 8.945906 37 1 0 -1.011524 6.825423 10.485923 38 1 0 0.658273 5.825210 11.985883 39 1 0 3.169818 4.939993 8.605205 40 1 0 1.475227 5.923933 7.098096 41 1 0 1.961452 8.705072 2.430520 42 1 0 0.486046 10.953325 -0.909339 43 1 0 -1.558319 11.555679 0.432424 44 1 0 -0.946331 11.045130 4.900986 45 1 0 -0.210041 10.061593 6.177803 46 1 0 -0.494855 6.482324 3.614821 47 1 0 -2.270620 6.503210 3.600069 48 1 0 -1.365142 7.426830 2.390112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649045 4.244134 4.790035 0.000000 5 N 5.471976 3.865501 5.515294 2.843762 0.000000 6 N 5.994142 5.174988 6.091516 3.092333 1.352365 7 N 7.660695 5.273634 5.430595 4.464988 2.190564 8 N 2.553175 5.243594 7.421116 2.764201 4.375922 9 N 9.348824 12.642836 13.125479 8.979863 10.105631 10 C 7.269399 5.813398 5.996174 4.048513 2.083813 11 C 6.607062 3.969218 5.092677 3.780777 1.344149 12 C 4.096408 3.020833 5.802584 2.419220 1.447699 13 C 4.035563 2.883960 4.879498 1.404516 2.488617 14 C 2.848940 2.997880 5.891252 2.441350 3.846299 15 C 3.717715 3.808877 5.631685 2.954038 5.045704 16 C 1.733226 4.215247 7.178896 2.944221 4.280182 17 C 1.717993 6.318784 9.539173 4.985095 5.940095 18 C 2.539594 6.326826 8.790374 4.077708 5.343407 19 C 8.191563 11.531749 12.232503 7.950889 9.114526 20 C 3.986055 7.607126 9.481927 4.744400 6.036091 21 C 4.704285 8.679955 10.819733 6.054152 7.005178 22 C 6.078600 9.902154 11.610316 6.934954 7.903674 23 C 6.760585 10.171884 11.195489 6.736733 7.951621 24 C 6.292506 9.279596 9.908815 5.590956 7.112712 25 C 4.975484 7.966995 8.980886 4.462562 6.106390 26 C 5.265274 2.373850 3.622808 2.358887 2.976025 27 C 6.429399 3.622388 2.346931 2.646402 3.596781 28 C 7.599782 4.074760 1.344933 4.030658 4.595964 29 C 7.843671 3.614743 2.351606 4.944325 5.068705 30 C 6.923989 2.342242 3.608238 4.795955 4.646736 31 C 5.600111 1.354588 4.065380 3.685127 3.637630 32 H 8.070149 6.888203 6.621486 4.774692 3.125411 33 H 6.765005 3.342915 4.898905 4.261181 2.133151 34 H 4.126549 4.781639 5.735833 0.974300 3.239680 35 H 2.848935 2.275564 6.230871 3.357493 4.114647 36 H 2.453862 7.229568 10.618037 6.047635 6.865349 37 H 4.432332 8.684133 11.342851 6.555504 7.251582 38 H 6.777280 10.756490 12.649425 7.951763 8.741336 39 H 7.114965 9.724698 9.753394 5.780017 7.444779 40 H 4.914967 7.361374 7.988985 3.627403 5.630798 41 H 6.571623 4.511184 2.587052 2.247871 3.719041 42 H 8.877842 4.500864 2.596602 5.987761 6.030593 43 H 7.363394 2.555111 4.506558 5.765373 5.380143 44 H 4.130567 2.333289 6.146807 3.360591 2.075338 45 H 3.542132 3.868062 6.737265 2.709204 2.045971 46 H 4.208289 4.652161 5.516982 2.616227 5.170358 47 H 3.467246 4.384474 6.609487 3.938572 5.954756 48 H 4.613253 3.474526 4.914457 3.348402 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473984 6.432659 0.000000 9 N 9.129922 11.228857 7.624241 0.000000 10 C 1.320060 1.359439 5.760488 9.918993 0.000000 11 C 2.203381 1.321552 5.650344 11.284648 2.088278 12 C 2.438350 3.602059 3.345600 9.962241 3.475131 13 C 3.300429 4.376157 2.955562 9.967149 4.273120 14 C 4.630649 5.868257 2.474292 10.036510 5.726943 15 C 5.748403 6.878862 3.182250 10.375150 6.761326 16 C 4.757601 6.437140 1.302971 8.885006 6.016472 17 C 6.084697 8.072146 2.305148 7.760265 7.402764 18 C 5.281883 7.385512 1.379651 6.862023 6.589032 19 C 8.207765 10.362514 6.481998 1.159868 9.081895 20 C 5.646689 7.874088 2.463315 5.387435 6.877751 21 C 6.531758 8.782652 3.726328 4.831211 7.724895 22 C 7.239135 9.494597 4.871023 3.508715 8.326660 23 C 7.163075 9.378810 5.079502 2.595291 8.156345 24 C 6.363479 8.530993 4.247538 3.509226 7.354515 25 C 5.554244 7.739680 2.868485 4.831980 6.674834 26 C 3.992538 4.275659 4.420516 11.307939 4.589240 27 C 4.332402 4.331971 5.187293 11.481477 4.664560 28 C 5.394021 4.861293 6.538348 12.795920 5.475157 29 C 6.087870 5.318275 7.208757 13.881064 6.152445 30 C 5.851857 5.268598 6.681893 13.747047 6.095288 31 C 4.872675 4.765853 5.351243 12.525776 5.362362 32 H 2.099312 2.151382 6.394626 9.639657 1.080843 33 H 3.231542 2.148777 6.124234 12.220781 3.147861 34 H 3.267505 5.017163 1.925720 8.129028 4.390605 35 H 5.106452 6.100778 3.316513 10.930664 6.141601 36 H 6.956497 8.969962 3.347935 7.718694 8.263698 37 H 6.897203 9.102162 4.065816 5.634879 8.115447 38 H 8.057607 10.296805 5.827831 3.491393 9.115151 39 H 6.624468 8.679319 4.887645 3.492252 7.493535 40 H 5.166357 7.237189 2.525513 5.645478 6.257500 41 H 4.125365 4.412187 4.937487 10.680400 4.472161 42 H 7.023862 6.024971 8.283458 14.883525 6.960037 43 H 6.650944 5.945676 7.440731 14.656860 6.868664 44 H 3.262785 3.968661 4.036836 10.875024 4.124962 45 H 2.522763 4.196155 2.737615 9.113401 3.756313 46 H 5.645349 6.910580 3.002129 9.651431 6.643477 47 H 6.656421 7.875530 3.486540 10.576393 7.732458 48 H 6.074527 6.861005 4.184766 11.331388 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760523 2.549244 1.563829 0.000000 15 C 5.839248 3.921323 2.560290 1.535517 0.000000 16 C 5.443122 2.968061 2.521200 1.506484 2.487519 17 C 7.220856 4.774907 4.810171 3.917144 4.683966 18 C 6.668593 4.355305 4.256151 3.668868 4.359645 19 C 10.330665 8.891789 8.888695 8.909273 9.277082 20 C 7.372838 5.318782 5.261093 4.931361 5.495077 21 C 8.341316 6.338623 6.491755 6.137502 6.787085 22 C 9.212236 7.410186 7.553776 7.333963 7.902528 23 C 9.215871 7.603578 7.587471 7.528025 7.942522 24 C 8.348968 6.779934 6.569547 6.589142 6.879232 25 C 7.384753 5.594784 5.322035 5.229782 5.568136 26 C 3.218326 2.512422 1.526216 2.538102 3.003480 27 C 3.606197 3.567814 2.533172 3.629260 3.682300 28 C 4.237668 4.702580 3.806453 4.778946 4.684902 29 C 4.539504 5.064437 4.351044 5.133805 5.126039 30 C 4.231972 4.383439 3.849073 4.427616 4.658702 31 C 3.575022 3.107887 2.562989 3.125094 3.624948 32 H 3.131940 4.461795 5.200859 6.636539 7.615859 33 H 1.080476 2.854822 3.539232 4.812908 5.838328 34 H 4.375833 2.655595 1.924541 2.487719 3.075444 35 H 4.872428 2.749971 2.166466 1.092105 2.154477 36 H 8.144762 5.732888 5.869187 4.953813 5.683885 37 H 8.579309 6.487933 6.781013 6.303461 7.067055 38 H 10.039805 8.262448 8.510129 8.263329 8.882920 39 H 8.602706 7.243204 6.914264 7.064379 7.216289 40 H 6.852499 5.129424 4.619211 4.608373 4.789473 41 H 3.913654 3.807969 2.725464 3.871170 3.833157 42 H 5.362982 6.109020 5.433900 6.185448 6.093883 43 H 4.886556 5.066512 4.698361 5.102197 5.371717 44 H 2.733442 1.090362 2.190365 2.807753 4.226709 45 H 3.308984 1.090311 2.180511 2.762012 4.198776 46 H 6.023839 4.220624 2.781882 2.169544 1.092036 47 H 6.795302 4.715334 3.510895 2.171498 1.092344 48 H 5.800458 4.242359 2.824892 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734860 6.613641 5.702159 0.000000 20 C 3.596574 2.537507 1.474672 4.227568 0.000000 21 C 4.716927 3.034769 2.503545 3.719571 1.400258 22 C 5.972909 4.411626 3.775457 2.453545 2.420882 23 C 6.316425 5.202702 4.266743 1.435423 2.792144 24 C 5.538497 4.939359 3.764803 2.453767 2.421024 25 C 4.155890 3.756638 2.486856 3.720073 1.399873 26 C 3.866640 6.243121 5.748519 10.258695 6.749526 27 C 4.882179 7.240845 6.554875 10.498100 7.363951 28 C 6.137848 8.534721 7.908912 11.833918 8.745463 29 C 6.585744 8.991433 8.551312 12.879533 9.539202 30 C 5.874214 8.214205 7.955360 12.693969 9.079913 31 C 4.527825 6.848387 6.598259 11.451280 7.747348 32 H 6.812720 8.022359 7.120190 8.897820 7.200396 33 H 5.697670 7.608857 7.193531 11.235577 8.050081 34 H 2.452587 4.194860 3.175111 7.071887 3.772045 35 H 2.120057 4.267355 4.329138 9.790001 5.699096 36 H 3.489688 1.079781 2.208800 6.611426 2.940094 37 H 4.822888 2.753571 2.729238 4.584728 2.161154 38 H 6.859490 5.077104 4.648593 2.675413 3.403666 39 H 6.179935 5.875688 4.633377 2.675761 3.403988 40 H 3.778712 4.023037 2.686530 4.593559 2.150956 41 H 4.904077 7.143383 6.283368 9.740122 6.905375 42 H 7.650925 10.059238 9.629148 13.898168 10.611094 43 H 6.517836 8.773336 8.654938 13.585781 9.854570 44 H 3.356158 5.095524 4.951166 9.787935 6.059463 45 H 2.579627 3.931011 3.509189 8.029988 4.423503 46 H 2.771815 4.805736 4.202333 8.590437 5.102792 47 H 2.697408 4.501042 4.416700 9.468497 5.611686 48 H 3.440360 5.716471 5.412467 10.249614 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426748 1.399152 0.000000 25 C 2.414421 2.789178 2.407554 1.386118 0.000000 26 C 8.005824 9.042369 8.997984 7.904700 6.702553 27 C 8.678788 9.581016 9.337492 8.131704 7.056578 28 C 10.061986 10.964309 10.697985 9.472041 8.421339 29 C 10.818279 11.820292 11.680830 10.510337 9.378129 30 C 10.293812 11.396380 11.419514 10.343121 9.121274 31 C 8.937341 10.064354 10.147685 9.121937 7.867676 32 H 7.958751 8.392514 8.116785 7.367862 6.879439 33 H 9.047092 10.005586 10.068163 9.183608 8.136068 34 H 5.091467 5.978175 5.818169 4.709133 3.526675 35 H 6.793395 8.061474 8.385693 7.534676 6.162440 36 H 2.942662 4.262015 5.272430 5.281556 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146829 1.083860 2.157615 3.408534 3.873013 39 H 3.873250 3.408642 2.157053 1.083981 2.147629 40 H 3.395717 3.872730 3.390732 2.142424 1.083569 41 H 8.238891 9.026188 8.650731 7.392203 6.418921 42 H 11.896275 12.887139 12.719664 11.529522 10.419246 43 H 11.021482 12.176223 12.282703 11.252637 9.998047 44 H 6.996759 8.149120 8.469494 7.717641 6.493476 45 H 5.341783 6.429204 6.724737 6.024423 4.851720 46 H 6.461539 7.448693 7.319055 6.159398 4.927913 47 H 6.817023 7.974614 8.117496 7.145021 5.828638 48 H 7.844084 8.946218 8.938026 7.824635 6.542561 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825229 2.428911 1.384943 0.000000 30 C 2.443025 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559254 5.492099 6.269268 7.036557 7.090125 33 H 3.050271 3.544651 3.919431 3.900448 3.445945 34 H 3.196751 3.609165 4.993497 5.876988 5.634910 35 H 2.758507 4.040209 4.998742 5.055820 4.099579 36 H 7.296774 8.316041 9.604888 10.031240 9.209536 37 H 8.304547 9.118228 10.487060 11.128986 10.480188 38 H 10.013687 10.597150 11.981328 12.807187 12.337557 39 H 8.131731 8.174290 9.461558 10.592646 10.567059 40 H 5.898157 6.137388 7.480404 8.486077 8.320233 41 H 2.146050 1.081634 2.145982 3.402898 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993141 4.928735 4.988023 4.059299 45 H 3.461361 4.469104 5.690038 6.121689 5.431060 46 H 3.332391 3.678405 4.770575 5.475989 5.248148 47 H 4.010131 4.742974 5.666646 5.989808 5.425334 48 H 2.668730 3.205901 3.956611 4.270776 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399136 0.000000 33 H 2.983692 4.162756 0.000000 34 H 4.434740 5.026436 4.940791 0.000000 35 H 2.823935 7.125604 4.717492 3.490631 0.000000 36 H 7.846058 8.836523 8.537587 5.235109 5.212422 37 H 9.101540 8.416452 9.218550 5.621938 6.806318 38 H 10.990885 9.139012 10.837220 6.998890 8.928230 39 H 9.422360 7.415745 9.463976 4.995829 8.072149 40 H 7.124660 6.526402 7.564047 2.752200 5.623869 41 H 3.367027 5.154307 4.127935 3.169630 4.522689 42 H 3.386796 7.794877 4.662440 6.930411 6.063093 43 H 2.135611 7.882631 3.961375 6.556476 4.572284 44 H 2.821870 5.161064 2.695787 3.633816 2.562412 45 H 4.113928 4.605657 3.796526 2.540024 3.070404 46 H 4.258863 7.390187 6.180663 2.647524 3.061408 47 H 4.432541 8.586683 6.758128 3.888593 2.512411 48 H 3.076586 7.833229 5.640892 3.742593 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726910 2.457342 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747527 4.298137 4.956573 2.472074 0.000000 41 H 8.219119 8.789834 10.064633 7.332306 5.455036 42 H 11.095164 12.212055 13.878544 11.571056 9.507486 43 H 9.719628 11.124170 13.085640 11.528961 9.238515 44 H 5.985591 7.000121 8.945283 8.242367 6.076010 45 H 4.836507 5.447483 7.241181 6.598978 4.561502 46 H 5.816597 6.899036 8.475623 6.380638 4.040574 47 H 5.393015 7.007434 8.908422 7.556017 5.157822 48 H 6.714292 8.125816 9.936711 8.085641 5.700133 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475967 5.984982 4.539079 0.000000 45 H 4.538465 7.176859 6.087654 1.771929 0.000000 46 H 3.518042 6.435841 6.082561 4.762063 4.411481 47 H 4.911870 6.909232 6.005730 4.906645 4.853122 48 H 3.563952 5.171986 4.573539 4.424023 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318996 0.0729717 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4730237064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4305672558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000020 0.000007 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3663 3556. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002177 0.000001272 2 9 0.000000317 0.000002002 0.000001153 3 9 -0.000001638 -0.000000646 -0.000000738 4 8 -0.000000247 -0.000000597 -0.000000236 5 7 0.000001658 -0.000000769 0.000000287 6 7 0.000002011 -0.000000909 -0.000000180 7 7 0.000002439 -0.000001629 -0.000000525 8 7 -0.000000211 0.000000679 0.000000324 9 7 -0.000000033 -0.000003020 -0.000002015 10 6 0.000001760 -0.000001690 -0.000000651 11 6 0.000001811 -0.000000288 0.000000259 12 6 0.000001006 0.000000470 0.000000327 13 6 -0.000000184 0.000000239 0.000000194 14 6 -0.000000945 0.000001498 0.000000512 15 6 -0.000001894 0.000001527 0.000000586 16 6 -0.000000262 0.000000605 0.000000533 17 6 0.000000004 0.000001098 0.000000679 18 6 -0.000000182 0.000000499 0.000000390 19 6 0.000000191 -0.000002942 -0.000001039 20 6 -0.000000191 -0.000000234 0.000000092 21 6 0.000000035 -0.000000149 -0.000000443 22 6 0.000000612 -0.000001316 -0.000000274 23 6 -0.000000355 -0.000001501 -0.000001144 24 6 -0.000000464 -0.000001551 -0.000001623 25 6 -0.000000295 -0.000001001 -0.000000976 26 6 -0.000000494 0.000000687 0.000000166 27 6 -0.000000609 -0.000000113 -0.000000791 28 6 -0.000001008 0.000000090 0.000000228 29 6 -0.000001141 0.000000889 0.000000290 30 6 -0.000000095 0.000001446 0.000000456 31 6 -0.000000245 0.000001168 0.000000588 32 1 0.000002242 -0.000002464 -0.000001131 33 1 0.000001644 0.000000144 0.000000263 34 1 -0.000000292 -0.000000343 -0.000000302 35 1 -0.000000242 0.000001593 0.000001258 36 1 0.000000687 0.000001478 0.000001062 37 1 0.000001036 0.000000088 0.000000133 38 1 0.000000964 -0.000001047 -0.000000431 39 1 -0.000001003 -0.000002309 -0.000001618 40 1 -0.000001079 -0.000000925 -0.000000790 41 1 -0.000001037 -0.000000667 -0.000000547 42 1 -0.000001029 0.000000783 0.000000380 43 1 -0.000000081 0.000001853 0.000001227 44 1 0.000001477 0.000000637 0.000000878 45 1 0.000001172 0.000000381 0.000000511 46 1 -0.000001804 0.000000587 0.000000065 47 1 -0.000002024 0.000001980 0.000000726 48 1 -0.000001927 0.000001516 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003020 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000675 RMS 0.000000143 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= 6.32D-11 DEPred=-1.87D-10 R=-3.37D-01 Trust test=-3.37D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00198 0.00414 0.00429 0.00516 Eigenvalues --- 0.00725 0.00918 0.01087 0.01317 0.01342 Eigenvalues --- 0.01728 0.01835 0.01909 0.01991 0.02031 Eigenvalues --- 0.02046 0.02103 0.02121 0.02152 0.02174 Eigenvalues --- 0.02205 0.02209 0.02233 0.02264 0.02315 Eigenvalues --- 0.02385 0.02454 0.02489 0.02653 0.02757 Eigenvalues --- 0.03056 0.03502 0.03722 0.03953 0.04734 Eigenvalues --- 0.05005 0.05116 0.05186 0.05342 0.05586 Eigenvalues --- 0.05755 0.06253 0.06469 0.06719 0.07273 Eigenvalues --- 0.07995 0.08444 0.08717 0.08985 0.11403 Eigenvalues --- 0.12318 0.13098 0.13255 0.13562 0.14035 Eigenvalues --- 0.15107 0.15370 0.15657 0.15685 0.15833 Eigenvalues --- 0.15888 0.15984 0.16021 0.16328 0.16881 Eigenvalues --- 0.17861 0.18514 0.19523 0.19874 0.20393 Eigenvalues --- 0.20792 0.21252 0.21952 0.22146 0.22425 Eigenvalues --- 0.22790 0.23477 0.23676 0.23933 0.24327 Eigenvalues --- 0.24817 0.25405 0.25594 0.26544 0.26781 Eigenvalues --- 0.28365 0.28888 0.29737 0.30121 0.31151 Eigenvalues --- 0.31578 0.33272 0.33951 0.34319 0.34389 Eigenvalues --- 0.34589 0.34779 0.35056 0.35169 0.35308 Eigenvalues --- 0.35431 0.35481 0.35523 0.35563 0.35677 Eigenvalues --- 0.35715 0.35954 0.36252 0.36777 0.37208 Eigenvalues --- 0.37937 0.38209 0.39246 0.40184 0.41260 Eigenvalues --- 0.42003 0.42751 0.43042 0.43858 0.45283 Eigenvalues --- 0.45767 0.46403 0.46635 0.47547 0.48069 Eigenvalues --- 0.48175 0.48436 0.49477 0.50491 0.51416 Eigenvalues --- 0.52441 0.52538 0.53547 0.55691 0.59771 Eigenvalues --- 0.60118 0.65973 1.27618 Eigenvalue 1 is 4.30D-09 Eigenvector: D76 D13 D75 A84 D74 1 -0.35601 0.24760 -0.23753 -0.22872 -0.18896 D66 D29 D68 D86 D17 1 0.17802 -0.15142 0.15041 0.14530 -0.14479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-1.08596402D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37816 0.12032 0.07920 0.31169 0.11063 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00000 -0.00001 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14151 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26512 0.00000 -0.00001 0.00000 -0.00001 1.26511 D6 -0.84826 0.00000 -0.00001 0.00000 -0.00001 -0.84828 D7 -2.94933 0.00000 -0.00001 0.00000 -0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 -0.00001 -0.00001 3.08670 D10 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14006 D12 -3.08136 0.00000 0.00000 0.00001 0.00001 -3.08135 D13 0.06781 0.00000 0.00000 0.00002 0.00002 0.06783 D14 -1.58221 0.00000 0.00000 0.00001 0.00001 -1.58220 D15 2.55936 0.00000 0.00001 0.00001 0.00001 2.55938 D16 0.51569 0.00000 0.00001 0.00001 0.00001 0.51570 D17 1.48646 0.00000 0.00000 0.00000 0.00000 1.48646 D18 -0.65515 0.00000 0.00000 0.00000 0.00000 -0.65515 D19 -2.69882 0.00000 0.00001 0.00000 0.00000 -2.69882 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D23 -3.13532 0.00000 0.00000 0.00000 0.00000 -3.13532 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.13775 0.00000 0.00000 -0.00001 -0.00001 3.13774 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 -0.00001 -0.00001 -3.13629 D30 0.95313 0.00000 -0.00001 0.00001 0.00000 0.95313 D31 3.07523 0.00000 -0.00001 0.00001 0.00000 3.07523 D32 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0.00000 2.04351 D51 -1.06624 0.00000 0.00000 0.00001 0.00000 -1.06624 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00712 0.00000 0.00000 0.00001 0.00001 1.00713 D55 3.10356 0.00000 0.00001 0.00001 0.00001 3.10357 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08914 D57 -1.13147 0.00000 0.00000 0.00001 0.00001 -1.13146 D58 0.96497 0.00000 0.00001 0.00000 0.00001 0.96498 D59 3.05544 0.00000 0.00000 0.00000 0.00001 3.05545 D60 3.08508 0.00000 0.00001 0.00001 0.00001 3.08510 D61 -1.10166 0.00000 0.00001 0.00000 0.00001 -1.10165 D62 0.98881 0.00000 0.00001 0.00000 0.00001 0.98882 D63 2.36967 0.00000 0.00001 0.00001 0.00001 2.36968 D64 -0.78755 0.00000 0.00001 0.00001 0.00002 -0.78753 D65 -1.76456 0.00000 0.00001 0.00001 0.00001 -1.76454 D66 1.36142 0.00000 0.00001 0.00001 0.00002 1.36144 D67 0.30964 0.00000 0.00001 0.00001 0.00001 0.30965 D68 -2.84758 0.00000 0.00001 0.00001 0.00002 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00001 0.00001 -0.02642 D73 2.83193 0.00000 0.00000 -0.00001 -0.00001 2.83192 D74 -0.30743 0.00000 0.00000 -0.00001 -0.00002 -0.30745 D75 -0.32084 0.00000 0.00000 -0.00002 -0.00002 -0.32086 D76 2.82298 0.00000 0.00000 -0.00003 -0.00003 2.82296 D77 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13262 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02748 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11191 D81 -3.13627 0.00000 0.00000 0.00001 0.00001 -3.13627 D82 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00121 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01589 D89 3.13794 0.00000 0.00000 0.00001 0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D94 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00001 -3.10968 D102 0.02725 0.00000 0.00000 0.00001 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 -0.00001 -0.02210 D106 3.10877 0.00000 0.00000 -0.00001 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 -0.00001 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00000 -3.14040 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 -0.00001 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.965982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927854 6.677462 2 9 0 -2.006629 10.812437 2.835601 3 9 0 2.412520 9.468899 0.000288 4 8 0 1.072995 8.393393 4.471689 5 7 0 1.117124 11.170062 5.084227 6 7 0 2.152173 10.906953 5.913891 7 7 0 2.698818 12.551851 4.461751 8 7 0 -0.511451 7.358175 6.486308 9 7 0 3.789843 4.281531 11.978321 10 6 0 3.071477 11.760108 5.502110 11 6 0 1.463176 12.146039 4.227224 12 6 0 -0.104866 10.396221 5.145457 13 6 0 -0.064427 9.169047 4.193657 14 6 0 -1.365218 8.319583 4.372329 15 6 0 -1.373915 7.104403 3.433673 16 6 0 -1.499467 7.859420 5.800517 17 6 0 -2.209283 7.235703 8.040680 18 6 0 -0.890993 7.007058 7.765411 19 6 0 2.997837 4.743905 11.268230 20 6 0 0.109626 6.428815 8.681409 21 6 0 -0.108388 6.398300 10.064254 22 6 0 0.832842 5.843384 10.916335 23 6 0 2.017465 5.315873 10.389499 24 6 0 2.251173 5.348579 9.010389 25 6 0 1.300472 5.902324 8.167268 26 6 0 0.062710 9.652293 2.751560 27 6 0 1.188256 9.325195 1.997437 28 6 0 1.313659 9.799304 0.701846 29 6 0 0.353473 10.599922 0.105925 30 6 0 -0.775088 10.932394 0.846877 31 6 0 -0.898893 10.457691 2.141349 32 1 0 4.042794 11.817561 5.972707 33 1 0 0.793154 12.525545 3.469284 34 1 0 0.904153 7.946042 5.320587 35 1 0 -2.219748 8.957253 4.136006 36 1 0 -2.757807 7.022117 8.945903 37 1 0 -1.011517 6.825448 10.485933 38 1 0 0.658279 5.825230 11.985892 39 1 0 3.169815 4.939996 8.605208 40 1 0 1.475224 5.923938 7.098102 41 1 0 1.961453 8.705069 2.430501 42 1 0 0.486044 10.953364 -0.909329 43 1 0 -1.558317 11.555706 0.432443 44 1 0 -0.946327 11.045114 4.900979 45 1 0 -0.210041 10.061575 6.177798 46 1 0 -0.494867 6.482305 3.614815 47 1 0 -2.270631 6.503207 3.600052 48 1 0 -1.365139 7.426822 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.728007 5.419684 0.000000 4 O 4.649055 4.244131 4.790039 0.000000 5 N 5.471988 3.865495 5.515292 2.843772 0.000000 6 N 5.994157 5.174982 6.091509 3.092338 1.352366 7 N 7.660708 5.273629 5.430581 4.464994 2.190565 8 N 2.553173 5.243582 7.421133 2.764206 4.375908 9 N 9.348822 12.642831 13.125513 8.979877 10.105633 10 C 7.269413 5.813391 5.996158 4.048515 2.083813 11 C 6.607073 3.969214 5.092674 3.780788 1.344149 12 C 4.096419 3.020824 5.802579 2.419223 1.447701 13 C 4.035572 2.883955 4.879500 1.404518 2.488622 14 C 2.848940 2.997877 5.891262 2.441353 3.846304 15 C 3.717710 3.808876 5.631702 2.954038 5.045710 16 C 1.733227 4.215241 7.178908 2.944226 4.280183 17 C 1.717994 6.318778 9.539189 4.985106 5.940099 18 C 2.539594 6.326815 8.790392 4.077717 5.343396 19 C 8.191562 11.531739 12.232525 7.950895 9.114519 20 C 3.986054 7.607112 9.481946 4.744406 6.036074 21 C 4.704289 8.679940 10.819749 6.054159 7.005160 22 C 6.078603 9.902139 11.610333 6.934961 7.903658 23 C 6.760583 10.171870 11.195508 6.736737 7.951607 24 C 6.292501 9.279582 9.908834 5.590956 7.112698 25 C 4.975478 7.966982 8.980906 4.462563 6.106375 26 C 5.265281 2.373850 3.622808 2.358887 2.976028 27 C 6.429410 3.622389 2.346929 2.646406 3.596785 28 C 7.599791 4.074759 1.344933 4.030661 4.595962 29 C 7.843679 3.614744 2.351605 4.944328 5.068699 30 C 6.923994 2.342244 3.608237 4.795956 4.646728 31 C 5.600115 1.354588 4.065380 3.685126 3.637627 32 H 8.070166 6.888195 6.621465 4.774693 3.125412 33 H 6.765015 3.342915 4.898915 4.261199 2.133151 34 H 4.126562 4.781635 5.735838 0.974298 3.239680 35 H 2.848935 2.275562 6.230879 3.357496 4.114652 36 H 2.453866 7.229564 10.618053 6.047647 6.865354 37 H 4.432342 8.684118 11.342866 6.555514 7.251566 38 H 6.777286 10.756477 12.649442 7.951773 8.741324 39 H 7.114959 9.724686 9.753415 5.780016 7.444768 40 H 4.914957 7.361362 7.989008 3.627401 5.630785 41 H 6.571637 4.511184 2.587051 2.247877 3.719051 42 H 8.877849 4.500864 2.596603 5.987764 6.030583 43 H 7.363397 2.555112 4.506558 5.765374 5.380130 44 H 4.130579 2.333274 6.146795 3.360592 2.075337 45 H 3.542142 3.868049 6.737263 2.709210 2.045973 46 H 4.208279 4.652165 5.517014 2.616234 5.170372 47 H 3.467239 4.384467 6.609503 3.938576 5.954762 48 H 4.613253 3.474531 4.914469 3.348395 5.237535 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473967 6.432646 0.000000 9 N 9.129923 11.228862 7.624243 0.000000 10 C 1.320059 1.359439 5.760472 9.918996 0.000000 11 C 2.203383 1.321552 5.650332 11.284651 2.088278 12 C 2.438353 3.602061 3.345581 9.962240 3.475132 13 C 3.300430 4.376158 2.955561 9.967157 4.273119 14 C 4.630652 5.868260 2.474294 10.036515 5.726943 15 C 5.748406 6.878866 3.182267 10.375163 6.761326 16 C 4.757603 6.437142 1.302970 8.885007 6.016473 17 C 6.084703 8.072150 2.305147 7.760262 7.402770 18 C 5.281872 7.385502 1.379652 6.862022 6.589020 19 C 8.207755 10.362508 6.481997 1.159868 9.081887 20 C 5.646669 7.874071 2.463314 5.387435 6.877732 21 C 6.531739 8.782633 3.726328 4.831208 7.724875 22 C 7.239117 9.494580 4.871023 3.508711 8.326641 23 C 7.163057 9.378796 5.079500 2.595292 8.156328 24 C 6.363460 8.530980 4.247535 3.509233 7.354497 25 C 5.554225 7.739666 2.868483 4.831984 6.674815 26 C 3.992538 4.275658 4.420518 11.307949 4.589235 27 C 4.332401 4.331968 5.187305 11.481500 4.664553 28 C 5.394016 4.861283 6.538360 12.795945 5.475145 29 C 6.087861 5.318260 7.208766 13.881084 6.152429 30 C 5.851848 5.268584 6.681895 13.747058 6.095273 31 C 4.872670 4.765847 5.351241 12.525782 5.362354 32 H 2.099312 2.151381 6.394612 9.639664 1.080843 33 H 3.231544 2.148776 6.124226 12.220786 3.147860 34 H 3.267500 5.017160 1.925729 8.129039 4.390597 35 H 5.106457 6.100782 3.316511 10.930666 6.141604 36 H 6.956505 8.969969 3.347933 7.718685 8.263705 37 H 6.897187 9.102145 4.065816 5.634873 8.115430 38 H 8.057594 10.296791 5.827831 3.491384 9.115137 39 H 6.624452 8.679309 4.887643 3.492263 7.493519 40 H 5.166339 7.237179 2.525511 5.645485 6.257484 41 H 4.125369 4.412189 4.937505 10.680430 4.472158 42 H 7.023850 6.024951 8.283467 14.883547 6.960017 43 H 6.650931 5.945657 7.440731 14.656866 6.868646 44 H 3.262788 3.968660 4.036818 10.875023 4.124963 45 H 2.522769 4.196159 2.737590 9.113399 3.756318 46 H 5.645359 6.910594 3.002148 9.651445 6.643485 47 H 6.656427 7.875534 3.486568 10.576416 7.732460 48 H 6.074526 6.861005 4.184780 11.331399 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346219 1.553549 0.000000 14 C 4.760529 2.549243 1.563832 0.000000 15 C 5.839256 3.921321 2.560291 1.535517 0.000000 16 C 5.443125 2.968059 2.521203 1.506484 2.487521 17 C 7.220858 4.774909 4.810178 3.917147 4.683972 18 C 6.668583 4.355293 4.256153 3.668871 4.359660 19 C 10.330659 8.891782 8.888697 8.909274 9.277092 20 C 7.372822 5.318766 5.261092 4.931363 5.495093 21 C 8.341297 6.338608 6.491755 6.137504 6.787101 22 C 9.212220 7.410173 7.553777 7.333966 7.902543 23 C 9.215858 7.603565 7.587469 7.528025 7.942532 24 C 8.348956 6.779920 6.569543 6.589139 6.879240 25 C 7.384740 5.594767 5.322031 5.229780 5.568147 26 C 3.218331 2.512419 1.526215 2.538107 3.003484 27 C 3.606202 3.567813 2.533175 3.629269 3.682311 28 C 4.237666 4.702574 3.806454 4.778954 4.684916 29 C 4.539496 5.064430 4.351045 5.133814 5.126054 30 C 4.231962 4.383431 3.849073 4.427623 4.658715 31 C 3.575020 3.107881 2.562987 3.125098 3.624954 32 H 3.131939 4.461797 5.200857 6.636539 7.615858 33 H 1.080475 2.854824 3.539243 4.812918 5.838343 34 H 4.375834 2.655592 1.924542 2.487724 3.075451 35 H 4.872434 2.749972 2.166469 1.092105 2.154474 36 H 8.144765 5.732893 5.869195 4.953817 5.683890 37 H 8.579290 6.487921 6.781016 6.303467 7.067072 38 H 10.039791 8.262439 8.510132 8.263333 8.882935 39 H 8.602698 7.243191 6.914260 7.064376 7.216295 40 H 6.852490 5.129407 4.619206 4.608369 4.789481 41 H 3.913664 3.807973 2.725470 3.871180 3.833167 42 H 5.362969 6.109011 5.433900 6.185457 6.093900 43 H 4.886541 5.066500 4.698359 5.102203 5.371730 44 H 2.733439 1.090361 2.190361 2.807750 4.226704 45 H 3.308985 1.090310 2.180511 2.762009 4.198773 46 H 6.023857 4.220628 2.781891 2.169545 1.092036 47 H 6.795308 4.715333 3.510898 2.171498 1.092344 48 H 5.800464 4.242356 2.824889 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734860 6.613639 5.702158 0.000000 20 C 3.596575 2.537507 1.474672 4.227567 0.000000 21 C 4.716930 3.034774 2.503545 3.719572 1.400258 22 C 5.972911 4.411629 3.775457 2.453545 2.420881 23 C 6.316423 5.202701 4.266741 1.435424 2.792143 24 C 5.538493 4.939356 3.764802 2.453769 2.421024 25 C 4.155886 3.756634 2.486854 3.720074 1.399873 26 C 3.866643 6.243128 5.748523 10.258699 6.749527 27 C 4.882189 7.240859 6.554888 10.498114 7.363962 28 C 6.137856 8.534733 7.908924 11.833934 8.745475 29 C 6.585751 8.991442 8.551321 12.879544 9.539210 30 C 5.874218 8.214209 7.955363 12.693972 9.079913 31 C 4.527826 6.848389 6.598257 11.451280 7.747344 32 H 6.812722 8.022368 7.120181 8.897814 7.200379 33 H 5.697674 7.608858 7.193522 11.235573 8.050067 34 H 2.452596 4.194875 3.175123 7.071892 3.772052 35 H 2.120056 4.267356 4.329137 9.790000 5.699094 36 H 3.489692 1.079781 2.208797 6.611421 2.940092 37 H 4.822895 2.753582 2.729240 4.584728 2.161154 38 H 6.859494 5.077109 4.648593 2.675413 3.403666 39 H 6.179929 5.875684 4.633376 2.675764 3.403990 40 H 3.778704 4.023030 2.686528 4.593560 2.150957 41 H 4.904090 7.143402 6.283388 9.740142 6.905393 42 H 7.650933 10.059247 9.629157 13.898180 10.611102 43 H 6.517838 8.773338 8.654937 13.585781 9.854567 44 H 3.356155 5.095526 4.951154 9.787928 6.059447 45 H 2.579622 3.931012 3.509172 8.029981 4.423483 46 H 2.771815 4.805737 4.202348 8.590447 5.102808 47 H 2.697415 4.501054 4.416727 9.468518 5.611715 48 H 3.440363 5.716478 5.412480 10.249621 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789278 2.426752 1.399154 0.000000 25 C 2.414422 2.789179 2.407554 1.386117 0.000000 26 C 8.005825 9.042369 8.997984 7.904699 6.702552 27 C 8.678798 9.581027 9.337502 8.131713 7.056589 28 C 10.061995 10.964319 10.697996 9.472053 8.421351 29 C 10.818283 11.820297 11.680836 10.510345 9.378138 30 C 10.293810 11.396379 11.419513 10.343122 9.121275 31 C 8.937336 10.064349 10.147680 9.121933 7.867672 32 H 7.958735 8.392499 8.116770 7.367845 6.879422 33 H 9.047074 10.005570 10.068152 9.183600 8.136060 34 H 5.091476 5.978182 5.818172 4.709132 3.526676 35 H 6.793394 8.061473 8.385690 7.534672 6.162435 36 H 2.942665 4.262016 5.272425 5.281550 4.281335 37 H 1.084394 2.133391 3.385683 3.873437 3.402007 38 H 2.146830 1.083860 2.157615 3.408537 3.873015 39 H 3.873252 3.408645 2.157055 1.083982 2.147630 40 H 3.395718 3.872731 3.390732 2.142423 1.083569 41 H 8.238909 9.026206 8.650748 7.392219 6.418939 42 H 11.896280 12.887145 12.719672 11.529532 10.419256 43 H 11.021475 12.176217 12.282699 11.252635 9.998045 44 H 6.996744 8.149107 8.469481 7.717627 6.493461 45 H 5.341766 6.429190 6.724723 6.024407 4.851701 46 H 6.461554 7.448707 7.319066 6.159407 4.927926 47 H 6.817052 7.974642 8.117519 7.145042 5.828661 48 H 7.844097 8.946230 8.938033 7.824640 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825231 2.428912 1.384943 0.000000 30 C 2.443027 2.785964 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384315 32 H 5.559248 5.492089 6.269252 7.036538 7.090109 33 H 3.050287 3.544670 3.919443 3.900452 3.445945 34 H 3.196751 3.609169 4.993500 5.876991 5.634911 35 H 2.758512 4.040217 4.998747 5.055826 4.099585 36 H 7.296782 8.316054 9.604899 10.031249 9.209542 37 H 8.304549 9.118240 10.487069 11.128990 10.480186 38 H 10.013690 10.597163 11.981339 12.807193 12.337557 39 H 8.131731 8.174300 9.461571 10.592656 10.567061 40 H 5.898157 6.137400 7.480419 8.486088 8.320237 41 H 2.146051 1.081634 2.145981 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162210 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752836 3.993135 4.928723 4.988008 4.059282 45 H 3.461359 4.469106 5.690035 6.121683 5.431051 46 H 3.332405 3.678429 4.770602 5.476017 5.248170 47 H 4.010132 4.742983 5.666656 5.989818 5.425340 48 H 2.668731 3.205906 3.956620 4.270792 3.875402 31 32 33 34 35 31 C 0.000000 32 H 6.399127 0.000000 33 H 2.983699 4.162755 0.000000 34 H 4.434739 5.026428 4.940799 0.000000 35 H 2.823938 7.125607 4.717501 3.490636 0.000000 36 H 7.846062 8.836535 8.537588 5.235123 5.212424 37 H 9.101535 8.416439 9.218530 5.621950 6.806319 38 H 10.990882 9.139002 10.837205 6.998899 8.928231 39 H 9.422358 7.415730 9.463973 4.995826 8.072144 40 H 7.124658 6.526386 7.564044 2.752197 5.623862 41 H 3.367027 5.154300 4.127957 3.169638 4.522697 42 H 3.386795 7.794853 4.662437 6.930415 6.063100 43 H 2.135611 7.882610 3.961365 6.556476 4.572289 44 H 2.821857 5.161066 2.695779 3.633813 2.562411 45 H 4.113921 4.605665 3.796524 2.540024 3.070402 46 H 4.258877 7.390195 6.180690 2.647535 3.061408 47 H 4.432541 8.586686 6.758138 3.888607 2.512404 48 H 3.076594 7.833222 5.640907 3.742593 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726914 2.457342 0.000000 39 H 6.291900 4.957378 4.303543 0.000000 40 H 4.747516 4.298138 4.956574 2.472074 0.000000 41 H 8.219137 8.789853 10.064653 7.332321 5.455054 42 H 11.095173 12.212058 13.878550 11.571069 9.507500 43 H 9.719630 11.124162 13.085634 11.528961 9.238517 44 H 5.985597 7.000109 8.945274 8.242354 6.075994 45 H 4.836510 5.447468 7.241171 6.598964 4.561482 46 H 5.816596 6.899053 8.475637 6.380646 4.040585 47 H 5.393026 7.007464 8.908449 7.556035 5.157842 48 H 6.714299 8.125832 9.936723 8.085644 5.700138 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475965 5.984963 4.539059 0.000000 45 H 4.538472 7.176851 6.087641 1.771929 0.000000 46 H 3.518066 6.435871 6.082582 4.762064 4.411483 47 H 4.911881 6.909245 6.005737 4.906639 4.853121 48 H 3.563953 5.172004 4.573558 4.424018 4.756343 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725052447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300488231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000024 -0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3672 3560. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000626 0.000002094 0.000001220 2 9 0.000000331 0.000002126 0.000000656 3 9 -0.000001936 -0.000000772 -0.000000710 4 8 -0.000001043 0.000000784 -0.000001373 5 7 0.000001478 -0.000001969 0.000000706 6 7 0.000000928 -0.000001328 -0.000001463 7 7 0.000001968 -0.000002067 0.000000088 8 7 0.000000780 -0.000000301 0.000000083 9 7 0.000000247 -0.000003006 -0.000002547 10 6 0.000002477 -0.000000498 -0.000000963 11 6 0.000001975 -0.000000380 0.000000399 12 6 0.000001818 0.000002208 0.000000657 13 6 0.000000596 -0.000001593 0.000000448 14 6 -0.000000217 0.000002155 -0.000000212 15 6 -0.000002050 0.000000603 0.000000572 16 6 -0.000000677 0.000001107 0.000002173 17 6 -0.000000079 0.000001878 0.000000618 18 6 0.000000492 0.000000341 -0.000001395 19 6 -0.000000601 -0.000002483 -0.000000528 20 6 -0.000000018 -0.000000666 -0.000000445 21 6 0.000000198 -0.000000320 -0.000000210 22 6 0.000001230 -0.000002063 -0.000000825 23 6 0.000000098 -0.000001782 -0.000001647 24 6 -0.000000819 -0.000001510 -0.000000112 25 6 -0.000000419 -0.000000569 -0.000000881 26 6 -0.000000585 0.000001170 -0.000000868 27 6 -0.000002157 -0.000000124 0.000000704 28 6 0.000000084 0.000000331 -0.000000748 29 6 -0.000001026 0.000000837 0.000000542 30 6 -0.000001125 0.000001338 0.000001689 31 6 0.000000501 0.000001042 0.000000451 32 1 0.000002274 -0.000002643 -0.000000877 33 1 0.000001710 -0.000000183 -0.000000020 34 1 -0.000000664 -0.000000749 0.000000825 35 1 -0.000000071 0.000001795 0.000001308 36 1 0.000000215 0.000001546 0.000001029 37 1 0.000000865 0.000000309 0.000000045 38 1 0.000001100 -0.000000845 -0.000000470 39 1 -0.000001172 -0.000002273 -0.000001499 40 1 -0.000001188 -0.000000871 -0.000000817 41 1 -0.000000801 -0.000000739 -0.000000394 42 1 -0.000000844 0.000000706 -0.000000015 43 1 -0.000000132 0.000001725 0.000001117 44 1 0.000001197 0.000000644 0.000001167 45 1 0.000001204 0.000000306 0.000000783 46 1 -0.000001700 0.000000782 0.000000129 47 1 -0.000001970 0.000002082 0.000000871 48 1 -0.000001846 0.000001829 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001431 RMS 0.000000373 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= 4.00D-11 DEPred=-1.97D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00000 0.00216 0.00400 0.00414 0.00667 Eigenvalues --- 0.00761 0.00795 0.01008 0.01352 0.01739 Eigenvalues --- 0.01778 0.01864 0.01933 0.01961 0.02048 Eigenvalues --- 0.02062 0.02105 0.02144 0.02172 0.02185 Eigenvalues --- 0.02196 0.02215 0.02225 0.02272 0.02315 Eigenvalues --- 0.02411 0.02448 0.02595 0.02668 0.02820 Eigenvalues --- 0.03003 0.03484 0.03676 0.04443 0.04750 Eigenvalues --- 0.04935 0.05093 0.05356 0.05419 0.05536 Eigenvalues --- 0.05719 0.06137 0.06577 0.06935 0.07646 Eigenvalues --- 0.08063 0.08169 0.08742 0.08811 0.11630 Eigenvalues --- 0.12679 0.12763 0.13754 0.14078 0.14509 Eigenvalues --- 0.15366 0.15407 0.15649 0.15715 0.15817 Eigenvalues --- 0.15900 0.16016 0.16079 0.16508 0.17391 Eigenvalues --- 0.17999 0.19001 0.19347 0.19726 0.20507 Eigenvalues --- 0.21162 0.21695 0.21869 0.22274 0.22486 Eigenvalues --- 0.22905 0.23354 0.23482 0.23882 0.24308 Eigenvalues --- 0.24766 0.24894 0.26239 0.26589 0.27102 Eigenvalues --- 0.28229 0.28902 0.29855 0.30265 0.30467 Eigenvalues --- 0.31776 0.32682 0.33131 0.34090 0.34252 Eigenvalues --- 0.34367 0.34521 0.34757 0.35093 0.35237 Eigenvalues --- 0.35319 0.35448 0.35523 0.35582 0.35600 Eigenvalues --- 0.35753 0.35859 0.36141 0.36452 0.37384 Eigenvalues --- 0.38141 0.38206 0.39172 0.39939 0.41701 Eigenvalues --- 0.41922 0.42860 0.43059 0.44155 0.45116 Eigenvalues --- 0.45719 0.45894 0.46550 0.47199 0.47530 Eigenvalues --- 0.48181 0.48592 0.49362 0.50247 0.50829 Eigenvalues --- 0.52143 0.52171 0.52630 0.55495 0.59158 Eigenvalues --- 0.60164 0.64995 1.27376 Eigenvalue 1 is 7.30D-08 Eigenvector: D38 D37 D36 D35 D32 1 -0.29786 -0.29365 -0.28457 -0.25012 -0.24790 D34 D31 D33 D30 D13 1 -0.24591 -0.24369 -0.23683 -0.23461 0.15078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-7.41502283D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04673 0.38696 0.12685 0.08243 0.35703 Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00001 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.112678D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927867 6.677466 2 9 0 -2.006640 10.812437 2.835587 3 9 0 2.412521 9.468899 0.000293 4 8 0 1.072990 8.393397 4.471690 5 7 0 1.117128 11.170057 5.084230 6 7 0 2.152174 10.906944 5.913893 7 7 0 2.698826 12.551842 4.461759 8 7 0 -0.511451 7.358166 6.486300 9 7 0 3.789861 4.281551 11.978317 10 6 0 3.071481 11.760099 5.502116 11 6 0 1.463183 12.146035 4.227229 12 6 0 -0.104867 10.396227 5.145459 13 6 0 -0.064431 9.169051 4.193657 14 6 0 -1.365221 8.319589 4.372329 15 6 0 -1.373918 7.104407 3.433677 16 6 0 -1.499467 7.859424 5.800517 17 6 0 -2.209279 7.235706 8.040678 18 6 0 -0.890992 7.007049 7.765402 19 6 0 2.997839 4.743916 11.268237 20 6 0 0.109626 6.428803 8.681401 21 6 0 -0.108394 6.398286 10.064246 22 6 0 0.832836 5.843375 10.916332 23 6 0 2.017464 5.315872 10.389502 24 6 0 2.251177 5.348581 9.010394 25 6 0 1.300477 5.902321 8.167267 26 6 0 0.062705 9.652299 2.751559 27 6 0 1.188253 9.325202 1.997441 28 6 0 1.313661 9.799308 0.701848 29 6 0 0.353471 10.599919 0.105923 30 6 0 -0.775093 10.932388 0.846870 31 6 0 -0.898900 10.457691 2.141343 32 1 0 4.042798 11.817545 5.972716 33 1 0 0.793165 12.525540 3.469284 34 1 0 0.904148 7.946047 5.320588 35 1 0 -2.219751 8.957260 4.136009 36 1 0 -2.757802 7.022123 8.945902 37 1 0 -1.011526 6.825434 10.485919 38 1 0 0.658272 5.825230 11.985888 39 1 0 3.169823 4.940001 8.605217 40 1 0 1.475234 5.923937 7.098102 41 1 0 1.961451 8.705081 2.430511 42 1 0 0.486044 10.953355 -0.909334 43 1 0 -1.558326 11.555691 0.432429 44 1 0 -0.946326 11.045122 4.900982 45 1 0 -0.210046 10.061582 6.177801 46 1 0 -0.494867 6.482312 3.614819 47 1 0 -2.270632 6.503212 3.600058 48 1 0 -1.365141 7.426828 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904436 0.000000 3 F 8.728002 5.419684 0.000000 4 O 4.649048 4.244138 4.790035 0.000000 5 N 5.471979 3.865516 5.515287 2.843764 0.000000 6 N 5.994144 5.175001 6.091504 3.092331 1.352365 7 N 7.660698 5.273649 5.430578 4.464987 2.190564 8 N 2.553176 5.243594 7.421124 2.764201 4.375909 9 N 9.348825 12.642840 13.125498 8.979873 10.105615 10 C 7.269402 5.813412 5.996156 4.048510 2.083813 11 C 6.607065 3.969234 5.092669 3.780781 1.344149 12 C 4.096413 3.020842 5.802578 2.419223 1.447699 13 C 4.035566 2.883965 4.879498 1.404516 2.488619 14 C 2.848938 2.997880 5.891260 2.441350 3.846299 15 C 3.717710 3.808876 5.631702 2.954035 5.045705 16 C 1.733227 4.215249 7.178904 2.944222 4.280178 17 C 1.717993 6.318784 9.539180 4.985099 5.940091 18 C 2.539595 6.326826 8.790382 4.077711 5.343394 19 C 8.191563 11.531753 12.232523 7.950900 9.114510 20 C 3.986055 7.607127 9.481938 4.744404 6.036074 21 C 4.704284 8.679952 10.819742 6.054157 7.005159 22 C 6.078599 9.902153 11.610328 6.934962 7.903656 23 C 6.760585 10.171886 11.195506 6.736742 7.951603 24 C 6.292507 9.279600 9.908833 5.590963 7.112694 25 C 4.975486 7.966999 8.980901 4.462567 6.106372 26 C 5.265277 2.373851 3.622808 2.358889 2.976029 27 C 6.429404 3.622389 2.346930 2.646403 3.596778 28 C 7.599788 4.074760 1.344933 4.030659 4.595960 29 C 7.843677 3.614742 2.351606 4.944327 5.068705 30 C 6.923993 2.342241 3.608237 4.795957 4.646742 31 C 5.600113 1.354588 4.065380 3.685129 3.637639 32 H 8.070152 6.888216 6.621463 4.774686 3.125411 33 H 6.765009 3.342934 4.898904 4.261188 2.133152 34 H 4.126555 4.781644 5.735836 0.974299 3.239671 35 H 2.848932 2.275565 6.230880 3.357493 4.114651 36 H 2.453864 7.229569 10.618044 6.047639 6.865344 37 H 4.432328 8.684125 11.342854 6.555507 7.251562 38 H 6.777279 10.756487 12.649435 7.951771 8.741317 39 H 7.114967 9.724706 9.753417 5.780026 7.444763 40 H 4.914969 7.361380 7.989002 3.627406 5.630781 41 H 6.571629 4.511185 2.587053 2.247870 3.719034 42 H 8.877848 4.500863 2.596602 5.987762 6.030591 43 H 7.363396 2.555109 4.506558 5.765375 5.380150 44 H 4.130575 2.333295 6.146795 3.360591 2.075339 45 H 3.542132 3.868065 6.737264 2.709213 2.045973 46 H 4.208279 4.652165 5.517011 2.616228 5.170362 47 H 3.467240 4.384464 6.609503 3.938572 5.954757 48 H 4.613252 3.474525 4.914468 3.348391 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473966 6.432644 0.000000 9 N 9.129901 11.228834 7.624244 0.000000 10 C 1.320060 1.359439 5.760471 9.918968 0.000000 11 C 2.203382 1.321551 5.650333 11.284631 2.088279 12 C 2.438351 3.602058 3.345590 9.962234 3.475131 13 C 3.300428 4.376157 2.955561 9.967153 4.273118 14 C 4.630647 5.868257 2.474293 10.036516 5.726940 15 C 5.748399 6.878862 3.182256 10.375162 6.761323 16 C 4.757596 6.437137 1.302971 8.885008 6.016467 17 C 6.084692 8.072141 2.305148 7.760265 7.402759 18 C 5.281868 7.385498 1.379651 6.862024 6.589017 19 C 8.207744 10.362493 6.482001 1.159868 9.081872 20 C 5.646668 7.874068 2.463316 5.387436 6.877729 21 C 6.531738 8.782631 3.726328 4.831214 7.724873 22 C 7.239115 9.494576 4.871025 3.508718 8.326637 23 C 7.163052 9.378788 5.079504 2.595292 8.156320 24 C 6.363453 8.530970 4.247540 3.509225 7.354487 25 C 5.554218 7.739658 2.868487 4.831979 6.674807 26 C 3.992540 4.275660 4.420519 11.307947 4.589240 27 C 4.332395 4.331962 5.187299 11.481491 4.664549 28 C 5.394013 4.861281 6.538355 12.795935 5.475145 29 C 6.087866 5.318270 7.208763 13.881076 6.152439 30 C 5.851860 5.268603 6.681896 13.747056 6.095290 31 C 4.872681 4.765862 5.351245 12.525783 5.362369 32 H 2.099312 2.151382 6.394607 9.639627 1.080843 33 H 3.231543 2.148776 6.124227 12.220768 3.147861 34 H 3.267491 5.017152 1.925722 8.129035 4.390590 35 H 5.106454 6.100781 3.316512 10.930666 6.141603 36 H 6.956492 8.969957 3.347934 7.718689 8.263692 37 H 6.897184 9.102141 4.065812 5.634883 8.115427 38 H 8.057586 10.296782 5.827831 3.491397 9.115128 39 H 6.624443 8.679298 4.887649 3.492249 7.493507 40 H 5.166329 7.237169 2.525516 5.645478 6.257472 41 H 4.125352 4.412172 4.937494 10.680416 4.472143 42 H 7.023857 6.024965 8.283464 14.883538 6.960030 43 H 6.650950 5.945684 7.440733 14.656866 6.868670 44 H 3.262788 3.968660 4.036829 10.875018 4.124964 45 H 2.522770 4.196157 2.737603 9.113396 3.756319 46 H 5.645346 6.910584 3.002132 9.651442 6.643475 47 H 6.656419 7.875530 3.486554 10.576416 7.732455 48 H 6.074519 6.861002 4.184769 11.331397 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346217 1.553552 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839253 3.921322 2.560289 1.535517 0.000000 16 C 5.443121 2.968060 2.521200 1.506484 2.487518 17 C 7.220851 4.774906 4.810172 3.917144 4.683965 18 C 6.668582 4.355298 4.256150 3.668869 4.359649 19 C 10.330650 8.891783 8.888700 8.909280 9.277096 20 C 7.372822 5.318773 5.261093 4.931364 5.495085 21 C 8.341297 6.338612 6.491754 6.137502 6.787091 22 C 9.212218 7.410176 7.553778 7.333966 7.902537 23 C 9.215854 7.603570 7.587474 7.528030 7.942533 24 C 8.348951 6.779926 6.569550 6.589148 6.879245 25 C 7.384737 5.594774 5.322036 5.229788 5.568148 26 C 3.218331 2.512422 1.526217 2.538106 3.003485 27 C 3.606194 3.567811 2.533173 3.629267 3.682312 28 C 4.237663 4.702575 3.806454 4.778954 4.684918 29 C 4.539504 5.064434 4.351046 5.133813 5.126054 30 C 4.231979 4.383440 3.849076 4.427621 4.658712 31 C 3.575033 3.107891 2.562992 3.125097 3.624952 32 H 3.131939 4.461796 5.200856 6.636535 7.615852 33 H 1.080476 2.854821 3.539238 4.812914 5.838339 34 H 4.375826 2.655591 1.924541 2.487723 3.075448 35 H 4.872433 2.749972 2.166468 1.092105 2.154476 36 H 8.144757 5.732888 5.869188 4.953813 5.683884 37 H 8.579288 6.487919 6.781009 6.303457 7.067055 38 H 10.039784 8.262437 8.510129 8.263330 8.882928 39 H 8.602693 7.243198 6.914269 7.064388 7.216305 40 H 6.852485 5.129415 4.619213 4.608380 4.789487 41 H 3.913646 3.807964 2.725463 3.871176 3.833169 42 H 5.362980 6.109017 5.433901 6.185456 6.093898 43 H 4.886566 5.066513 4.698363 5.102201 5.371724 44 H 2.733439 1.090361 2.190363 2.807752 4.226707 45 H 3.308983 1.090311 2.180514 2.762009 4.198773 46 H 6.023849 4.220626 2.781886 2.169545 1.092037 47 H 6.795305 4.715333 3.510895 2.171497 1.092344 48 H 5.800461 4.242356 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716925 3.034768 2.503544 3.719572 1.400258 22 C 5.972909 4.411625 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243124 5.748522 10.258705 6.749530 27 C 4.882185 7.240851 6.554881 10.498115 7.363959 28 C 6.137855 8.534727 7.908918 11.833934 8.745471 29 C 6.585750 8.991438 8.551317 12.879546 9.539209 30 C 5.874219 8.214208 7.955363 12.693978 9.079917 31 C 4.527828 6.848388 6.598260 11.451288 7.747350 32 H 6.812714 8.022354 7.120174 8.897792 7.200372 33 H 5.697671 7.608853 7.193522 11.235565 8.050068 34 H 2.452591 4.194865 3.175115 7.071895 3.772050 35 H 2.120057 4.267352 4.329135 9.790004 5.699095 36 H 3.489688 1.079781 2.208798 6.611419 2.940090 37 H 4.822884 2.753569 2.729235 4.584729 2.161152 38 H 6.859489 5.077103 4.648593 2.675414 3.403667 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778714 4.023036 2.686530 4.593561 2.150956 41 H 4.904083 7.143390 6.283375 9.740140 6.905384 42 H 7.650932 10.059243 9.629153 13.898182 10.611101 43 H 6.517839 8.773338 8.654939 13.585788 9.854572 44 H 3.356158 5.095526 4.951161 9.787930 6.059456 45 H 2.579621 3.931007 3.509179 8.029983 4.423493 46 H 2.771810 4.805729 4.202332 8.590449 5.102796 47 H 2.697412 4.501046 4.416713 9.468520 5.611704 48 H 3.440360 5.716471 5.412469 10.249624 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005826 9.042373 8.997991 7.904708 6.702559 27 C 8.678794 9.581025 9.337505 8.131717 7.056589 28 C 10.061991 10.964318 10.697998 9.472056 8.421351 29 C 10.818282 11.820298 11.680840 10.510350 9.378140 30 C 10.293813 11.396383 11.419521 10.343130 9.121282 31 C 8.937340 10.064355 10.147690 9.121944 7.867682 32 H 7.958729 8.392490 8.116755 7.367828 6.879407 33 H 9.047075 10.005569 10.068149 9.183597 8.136058 34 H 5.091472 5.978182 5.818176 4.709138 3.526680 35 H 6.793391 8.061472 8.385694 7.534679 6.162442 36 H 2.942656 4.262009 5.272422 5.281550 4.281338 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873015 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238899 9.026200 8.650746 7.392219 6.418934 42 H 11.896279 12.887145 12.719675 11.529535 10.419257 43 H 11.021480 12.176224 12.282708 11.252645 9.998053 44 H 6.996749 8.149112 8.469487 7.717634 6.493469 45 H 5.341771 6.429195 6.724729 6.024415 4.851712 46 H 6.461542 7.448699 7.319065 6.159410 4.927923 47 H 6.817038 7.974633 8.117518 7.145045 5.828661 48 H 7.844087 8.946224 8.938034 7.824644 6.542569 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492086 6.269252 7.036548 7.090126 33 H 3.050281 3.544655 3.919433 3.900455 3.445958 34 H 3.196754 3.609168 4.993499 5.876991 5.634913 35 H 2.758511 4.040216 4.998750 5.055828 4.099586 36 H 7.296777 8.316046 9.604893 10.031245 9.209540 37 H 8.304544 9.118230 10.487061 11.128984 10.480183 38 H 10.013690 10.597158 11.981335 12.807191 12.337558 39 H 8.131743 8.174307 9.461577 10.592663 10.567072 40 H 5.898165 6.137401 7.480418 8.486090 8.320243 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993132 4.928723 4.988013 4.059293 45 H 3.461363 4.469105 5.690037 6.121688 5.431060 46 H 3.332404 3.678427 4.770601 5.476013 5.248166 47 H 4.010132 4.742984 5.666659 5.989817 5.425337 48 H 2.668729 3.205906 3.956622 4.270789 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399141 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434743 5.026419 4.940790 0.000000 35 H 2.823939 7.125604 4.717500 3.490634 0.000000 36 H 7.846060 8.836518 8.537582 5.235113 5.212420 37 H 9.101534 8.416433 9.218529 5.621941 6.806309 38 H 10.990885 9.138988 10.837200 6.998896 8.928226 39 H 9.422371 7.415710 9.463969 4.995836 8.072155 40 H 7.124668 6.526368 7.564040 2.752202 5.623873 41 H 3.367027 5.154285 4.127935 3.169632 4.522695 42 H 3.386795 7.794866 4.662444 6.930414 6.063102 43 H 2.135611 7.882635 3.961390 6.556479 4.572290 44 H 2.821867 5.161067 2.695780 3.633812 2.562413 45 H 4.113929 4.605664 3.796523 2.540025 3.070399 46 H 4.258874 7.390182 6.180680 2.647529 3.061409 47 H 4.432539 8.586678 6.758135 3.888603 2.512406 48 H 3.076588 7.833217 5.640902 3.742590 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291902 4.957375 4.303540 0.000000 40 H 4.747522 4.298136 4.956574 2.472076 0.000000 41 H 8.219125 8.789838 10.064644 7.332325 5.455050 42 H 11.095170 12.212052 13.878547 11.571075 9.507500 43 H 9.719630 11.124162 13.085638 11.528973 9.238524 44 H 5.985594 7.000110 8.945273 8.242363 6.076004 45 H 4.836502 5.447467 7.241169 6.598973 4.561493 46 H 5.816589 6.899034 8.475629 6.380654 4.040586 47 H 5.393019 7.007443 8.908439 7.556044 5.157847 48 H 6.714293 8.125816 9.936716 8.085653 5.700142 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475956 5.984971 4.539074 0.000000 45 H 4.538466 7.176857 6.087653 1.771927 0.000000 46 H 3.518066 6.435866 6.082575 4.762065 4.411481 47 H 4.911883 6.909244 6.005730 4.906642 4.853119 48 H 3.563955 5.172001 4.573548 4.424020 4.756342 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726798396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302234077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000005 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2407 74. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 0.000001795 0.000001293 2 9 0.000000485 0.000001817 0.000001301 3 9 -0.000001540 -0.000000542 -0.000000722 4 8 -0.000000418 -0.000000149 -0.000000513 5 7 0.000001407 -0.000000387 -0.000000097 6 7 0.000001738 -0.000001337 -0.000000314 7 7 0.000002253 -0.000001291 -0.000000427 8 7 -0.000000427 0.000000644 0.000000235 9 7 -0.000000342 -0.000003126 -0.000001847 10 6 0.000001889 -0.000001716 -0.000000764 11 6 0.000002040 -0.000000490 0.000000172 12 6 0.000000937 0.000000029 0.000000430 13 6 -0.000000136 0.000000675 0.000000214 14 6 -0.000000443 0.000001018 0.000000792 15 6 -0.000001623 0.000001399 0.000000500 16 6 -0.000000427 0.000001011 0.000000510 17 6 0.000000205 0.000001280 0.000000865 18 6 -0.000000012 0.000000377 0.000000353 19 6 0.000000282 -0.000002537 -0.000001738 20 6 0.000000086 -0.000000235 -0.000000258 21 6 0.000000616 -0.000000409 -0.000000183 22 6 0.000000281 -0.000000827 -0.000000600 23 6 -0.000000047 -0.000001757 -0.000001120 24 6 -0.000000625 -0.000001762 -0.000001304 25 6 -0.000000761 -0.000000864 -0.000000636 26 6 -0.000000294 0.000000453 0.000000462 27 6 -0.000000900 -0.000000095 -0.000000118 28 6 -0.000001253 -0.000000009 -0.000000320 29 6 -0.000000718 0.000000692 0.000000272 30 6 -0.000000275 0.000001329 0.000000787 31 6 -0.000000169 0.000001293 0.000000887 32 1 0.000002268 -0.000002401 -0.000001037 33 1 0.000001735 -0.000000055 0.000000370 34 1 -0.000000422 -0.000000417 -0.000000228 35 1 -0.000000243 0.000001833 0.000001037 36 1 0.000000360 0.000001478 0.000001013 37 1 0.000000921 0.000000153 0.000000390 38 1 0.000000869 -0.000001184 -0.000000507 39 1 -0.000001021 -0.000002256 -0.000001623 40 1 -0.000000974 -0.000001010 -0.000000803 41 1 -0.000001107 -0.000000639 -0.000000658 42 1 -0.000001018 0.000000790 0.000000273 43 1 -0.000000070 0.000001955 0.000001169 44 1 0.000001373 0.000001014 0.000000846 45 1 0.000001411 0.000000273 0.000000372 46 1 -0.000002177 0.000000875 0.000000025 47 1 -0.000002075 0.000001825 0.000000756 48 1 -0.000001939 0.000001491 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000523 RMS 0.000000081 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= -8.28D-11 DEPred=-1.11D-10 R= 7.44D-01 Trust test= 7.44D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00121 0.00270 0.00420 0.00546 Eigenvalues --- 0.00762 0.00866 0.00932 0.01098 0.01384 Eigenvalues --- 0.01431 0.01617 0.01816 0.01867 0.01961 Eigenvalues --- 0.01977 0.02036 0.02071 0.02128 0.02166 Eigenvalues --- 0.02191 0.02202 0.02229 0.02268 0.02291 Eigenvalues --- 0.02418 0.02460 0.02552 0.02626 0.02780 Eigenvalues --- 0.02981 0.03169 0.03450 0.03843 0.04109 Eigenvalues --- 0.04304 0.04789 0.04891 0.05332 0.05523 Eigenvalues --- 0.05636 0.06022 0.06795 0.07031 0.07566 Eigenvalues --- 0.08440 0.08502 0.08759 0.09309 0.11201 Eigenvalues --- 0.12440 0.13202 0.13251 0.13502 0.13954 Eigenvalues --- 0.14609 0.15274 0.15403 0.15696 0.15774 Eigenvalues --- 0.15885 0.15976 0.16014 0.16279 0.16708 Eigenvalues --- 0.17368 0.18309 0.18798 0.19008 0.19877 Eigenvalues --- 0.20815 0.21607 0.21673 0.21945 0.22404 Eigenvalues --- 0.22884 0.23172 0.23415 0.23842 0.24458 Eigenvalues --- 0.24890 0.25169 0.25345 0.25742 0.27159 Eigenvalues --- 0.28230 0.28281 0.29439 0.30575 0.30675 Eigenvalues --- 0.31751 0.32403 0.33487 0.33816 0.34281 Eigenvalues --- 0.34433 0.34491 0.34734 0.34878 0.35162 Eigenvalues --- 0.35302 0.35378 0.35505 0.35545 0.35586 Eigenvalues --- 0.35814 0.35897 0.36015 0.36127 0.36841 Eigenvalues --- 0.37094 0.37861 0.39302 0.40041 0.40909 Eigenvalues --- 0.41112 0.42132 0.43118 0.44018 0.44554 Eigenvalues --- 0.45393 0.45804 0.46168 0.46533 0.47704 Eigenvalues --- 0.48110 0.48332 0.49680 0.49940 0.51020 Eigenvalues --- 0.51571 0.52821 0.52956 0.55269 0.59220 Eigenvalues --- 0.60064 0.64569 1.27541 Eigenvalue 1 is 4.85D-06 Eigenvector: D55 D58 D56 D54 D59 1 -0.21199 -0.20706 -0.17418 -0.17031 -0.16925 D61 D70 D57 D71 D41 1 -0.16810 -0.16560 -0.16538 0.15878 -0.14837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-4.02828009D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52501 0.10129 0.26756 0.06209 0.04405 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.917979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927864 6.677468 2 9 0 -2.006637 10.812450 2.835583 3 9 0 2.412527 9.468871 0.000306 4 8 0 1.072991 8.393407 4.471698 5 7 0 1.117123 11.170070 5.084228 6 7 0 2.152173 10.906969 5.913889 7 7 0 2.698814 12.551850 4.461732 8 7 0 -0.511455 7.358185 6.486308 9 7 0 3.789857 4.281530 11.978306 10 6 0 3.071476 11.760120 5.502097 11 6 0 1.463168 12.146043 4.227217 12 6 0 -0.104869 10.396235 5.145466 13 6 0 -0.064431 9.169057 4.193665 14 6 0 -1.365219 8.319592 4.372333 15 6 0 -1.373911 7.104404 3.433687 16 6 0 -1.499473 7.859436 5.800522 17 6 0 -2.209283 7.235711 8.040682 18 6 0 -0.890994 7.007064 7.765409 19 6 0 2.997843 4.743897 11.268220 20 6 0 0.109624 6.428809 8.681404 21 6 0 -0.108393 6.398277 10.064249 22 6 0 0.832839 5.843356 10.916327 23 6 0 2.017465 5.315858 10.389490 24 6 0 2.251174 5.348577 9.010384 25 6 0 1.300473 5.902327 8.167263 26 6 0 0.062707 9.652305 2.751567 27 6 0 1.188258 9.325200 1.997454 28 6 0 1.313668 9.799294 0.701858 29 6 0 0.353484 10.599905 0.105925 30 6 0 -0.775083 10.932384 0.846866 31 6 0 -0.898896 10.457698 2.141343 32 1 0 4.042797 11.817569 5.972688 33 1 0 0.793144 12.525540 3.469274 34 1 0 0.904139 7.946053 5.320595 35 1 0 -2.219748 8.957262 4.136001 36 1 0 -2.757809 7.022114 8.945901 37 1 0 -1.011524 6.825421 10.485929 38 1 0 0.658280 5.825201 11.985884 39 1 0 3.169819 4.940002 8.605205 40 1 0 1.475227 5.923952 7.098097 41 1 0 1.961448 8.705076 2.430532 42 1 0 0.486062 10.953332 -0.909334 43 1 0 -1.558313 11.555684 0.432419 44 1 0 -0.946336 11.045123 4.900993 45 1 0 -0.210039 10.061593 6.177810 46 1 0 -0.494867 6.482304 3.614838 47 1 0 -2.270632 6.503214 3.600061 48 1 0 -1.365123 7.426822 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904451 0.000000 3 F 8.727997 5.419688 0.000000 4 O 4.649053 4.244143 4.790023 0.000000 5 N 5.471990 3.865511 5.515288 2.843764 0.000000 6 N 5.994164 5.174998 6.091500 3.092336 1.352364 7 N 7.660708 5.273627 5.430566 4.464981 2.190563 8 N 2.553173 5.243597 7.421111 2.764201 4.375906 9 N 9.348827 12.642849 13.125472 8.979870 10.105632 10 C 7.269419 5.813399 5.996143 4.048508 2.083811 11 C 6.607071 3.969214 5.092672 3.780779 1.344150 12 C 4.096421 3.020847 5.802582 2.419222 1.447700 13 C 4.035570 2.883972 4.879495 1.404515 2.488619 14 C 2.848943 2.997892 5.891250 2.441350 3.846302 15 C 3.717709 3.808894 5.631689 2.954036 5.045709 16 C 1.733225 4.215255 7.178895 2.944227 4.280181 17 C 1.717993 6.318795 9.539170 4.985100 5.940099 18 C 2.539594 6.326832 8.790368 4.077710 5.343396 19 C 8.191567 11.531761 12.232491 7.950892 9.114525 20 C 3.986056 7.607134 9.481919 4.744401 6.036081 21 C 4.704292 8.679969 10.819729 6.054159 7.005177 22 C 6.078607 9.902168 11.610309 6.934960 7.903675 23 C 6.760588 10.171894 11.195478 6.736736 7.951618 24 C 6.292506 9.279603 9.908802 5.590955 7.112703 25 C 4.975483 7.967000 8.980873 4.462558 6.106376 26 C 5.265282 2.373853 3.622808 2.358887 2.976022 27 C 6.429404 3.622393 2.346929 2.646395 3.596773 28 C 7.599788 4.074764 1.344933 4.030650 4.595957 29 C 7.843681 3.614745 2.351606 4.944320 5.068701 30 C 6.924002 2.342244 3.608239 4.795955 4.646737 31 C 5.600123 1.354588 4.065383 3.685131 3.637634 32 H 8.070173 6.888204 6.621443 4.774684 3.125410 33 H 6.765008 3.342905 4.898914 4.261184 2.133152 34 H 4.126551 4.781646 5.735824 0.974301 3.239678 35 H 2.848946 2.275571 6.230866 3.357492 4.114652 36 H 2.453863 7.229584 10.618035 6.047641 6.865359 37 H 4.432342 8.684149 11.342850 6.555514 7.251586 38 H 6.777290 10.756507 12.649418 7.951771 8.741340 39 H 7.114964 9.724704 9.753380 5.780015 7.444769 40 H 4.914961 7.361373 7.988968 3.627392 5.630777 41 H 6.571620 4.511186 2.587055 2.247855 3.719030 42 H 8.877852 4.500867 2.596601 5.987754 6.030588 43 H 7.363408 2.555111 4.506560 5.765374 5.380147 44 H 4.130572 2.333301 6.146809 3.360591 2.075343 45 H 3.542150 3.868079 6.737264 2.709212 2.045972 46 H 4.208273 4.652187 5.517007 2.616237 5.170373 47 H 3.467239 4.384476 6.609488 3.938577 5.954760 48 H 4.613254 3.474545 4.914448 3.348382 5.237526 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473974 6.432642 0.000000 9 N 9.129929 11.228867 7.624246 0.000000 10 C 1.320059 1.359439 5.760477 9.919005 0.000000 11 C 2.203383 1.321551 5.650328 11.284655 2.088279 12 C 2.438352 3.602056 3.345581 9.962239 3.475130 13 C 3.300431 4.376148 2.955554 9.967150 4.273115 14 C 4.630655 5.868251 2.474289 10.036512 5.726942 15 C 5.748407 6.878855 3.182253 10.375145 6.761322 16 C 4.757608 6.437137 1.302971 8.885012 6.016475 17 C 6.084708 8.072151 2.305145 7.760267 7.402776 18 C 5.281880 7.385503 1.379650 6.862026 6.589028 19 C 8.207769 10.362520 6.482002 1.159867 9.081904 20 C 5.646686 7.874082 2.463316 5.387438 6.877749 21 C 6.531765 8.782658 3.726331 4.831210 7.724905 22 C 7.239144 9.494607 4.871027 3.508711 8.326673 23 C 7.163077 9.378814 5.079505 2.595293 8.156351 24 C 6.363474 8.530988 4.247541 3.509230 7.354512 25 C 5.554235 7.739669 2.868487 4.831984 6.674825 26 C 3.992535 4.275639 4.420514 11.307944 4.589225 27 C 4.332388 4.331942 5.187290 11.481477 4.664533 28 C 5.394006 4.861260 6.538345 12.795918 5.475127 29 C 6.087858 5.318244 7.208756 13.881065 6.152418 30 C 5.851854 5.268575 6.681893 13.747053 6.095271 31 C 4.872677 4.765837 5.351244 12.525785 5.362353 32 H 2.099311 2.151383 6.394616 9.639674 1.080843 33 H 3.231544 2.148777 6.124217 12.220786 3.147862 34 H 3.267508 5.017158 1.925716 8.129035 4.390603 35 H 5.106460 6.100771 3.316512 10.930671 6.141602 36 H 6.956516 8.969977 3.347932 7.718693 8.263719 37 H 6.897215 9.102173 4.065818 5.634876 8.115462 38 H 8.057618 10.296818 5.827834 3.491383 9.115167 39 H 6.624460 8.679311 4.887649 3.492255 7.493527 40 H 5.166339 7.237169 2.525513 5.645485 6.257481 41 H 4.125347 4.412160 4.937478 10.680394 4.472132 42 H 7.023849 6.024938 8.283456 14.883523 6.960008 43 H 6.650944 5.945657 7.440732 14.656867 6.868652 44 H 3.262791 3.968664 4.036812 10.875021 4.124968 45 H 2.522768 4.196156 2.737597 9.113399 3.756317 46 H 5.645362 6.910587 3.002130 9.651417 6.643484 47 H 6.656430 7.875523 3.486560 10.576408 7.732458 48 H 6.074518 6.860983 4.184763 11.331374 6.938681 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346212 1.553553 0.000000 14 C 4.760521 2.549248 1.563829 0.000000 15 C 5.839249 3.921327 2.560292 1.535518 0.000000 16 C 5.443118 2.968058 2.521199 1.506484 2.487519 17 C 7.220856 4.774907 4.810171 3.917145 4.683961 18 C 6.668582 4.355292 4.256145 3.668867 4.359644 19 C 10.330669 8.891786 8.888694 8.909274 9.277076 20 C 7.372830 5.318771 5.261088 4.931360 5.495074 21 C 8.341317 6.338620 6.491757 6.137505 6.787083 22 C 9.212240 7.410184 7.553778 7.333966 7.902524 23 C 9.215872 7.603573 7.587469 7.528025 7.942514 24 C 8.348963 6.779924 6.569541 6.589138 6.879224 25 C 7.384742 5.594769 5.322026 5.229778 5.568129 26 C 3.218317 2.512423 1.526218 2.538106 3.003492 27 C 3.606186 3.567810 2.533170 3.629262 3.682310 28 C 4.237657 4.702578 3.806452 4.778948 4.684913 29 C 4.539492 5.064439 4.351046 5.133810 5.126053 30 C 4.231962 4.383447 3.849079 4.427624 4.658719 31 C 3.575014 3.107896 2.562997 3.125103 3.624965 32 H 3.131941 4.461795 5.200852 6.636537 7.615851 33 H 1.080476 2.854819 3.539231 4.812904 5.838331 34 H 4.375832 2.655590 1.924535 2.487714 3.075437 35 H 4.872424 2.749977 2.166465 1.092106 2.154476 36 H 8.144769 5.732895 5.869190 4.953815 5.683876 37 H 8.579312 6.487934 6.781018 6.303468 7.067056 38 H 10.039811 8.262449 8.510132 8.263334 8.882918 39 H 8.602701 7.243193 6.914257 7.064376 7.216281 40 H 6.852482 5.129403 4.619196 4.608364 4.789463 41 H 3.913645 3.807959 2.725455 3.871163 3.833157 42 H 5.362970 6.109023 5.433901 6.185453 6.093897 43 H 4.886549 5.066522 4.698367 5.102206 5.371733 44 H 2.733442 1.090363 2.190364 2.807750 4.226709 45 H 3.308982 1.090312 2.180517 2.762021 4.198783 46 H 6.023856 4.220636 2.781897 2.169548 1.092036 47 H 6.795300 4.715338 3.510898 2.171498 1.092345 48 H 5.800450 4.242358 2.824884 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734866 6.613645 5.702163 0.000000 20 C 3.596577 2.537507 1.474673 4.227571 0.000000 21 C 4.716933 3.034775 2.503548 3.719573 1.400259 22 C 5.972915 4.411631 3.775460 2.453545 2.420883 23 C 6.316428 5.202704 4.266745 1.435425 2.792145 24 C 5.538499 4.939359 3.764805 2.453767 2.421025 25 C 4.155892 3.756637 2.486857 3.720075 1.399874 26 C 3.866642 6.243124 5.748518 10.258698 6.749526 27 C 4.882181 7.240845 6.554872 10.498096 7.363947 28 C 6.137849 8.534722 7.908909 11.833912 8.745458 29 C 6.585747 8.991437 8.551312 12.879530 9.539200 30 C 5.874220 8.214213 7.955363 12.693973 9.079915 31 C 4.527831 6.848395 6.598262 11.451287 7.747351 32 H 6.812725 8.022376 7.120190 8.897832 7.200397 33 H 5.697661 7.608852 7.193516 11.235579 8.050070 34 H 2.452588 4.194860 3.175109 7.071891 3.772044 35 H 2.120059 4.267362 4.329141 9.790007 5.699099 36 H 3.489688 1.079781 2.208797 6.611427 2.940092 37 H 4.822895 2.753579 2.729240 4.584729 2.161154 38 H 6.859497 5.077112 4.648597 2.675410 3.403668 39 H 6.179937 5.875687 4.633379 2.675758 3.403990 40 H 3.778709 4.023032 2.686529 4.593562 2.150956 41 H 4.904072 7.143375 6.283358 9.740112 6.905363 42 H 7.650929 10.059243 9.629147 13.898163 10.611091 43 H 6.517841 8.773346 8.654941 13.585786 9.854573 44 H 3.356146 5.095517 4.951148 9.787930 6.059448 45 H 2.579629 3.931015 3.509176 8.029985 4.423492 46 H 2.771811 4.805719 4.202324 8.590421 5.102779 47 H 2.697416 4.501048 4.416717 9.468510 5.611702 48 H 3.440359 5.716469 5.412463 10.249598 6.538440 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399696 0.000000 24 C 2.789275 2.426746 1.399151 0.000000 25 C 2.414420 2.789178 2.407554 1.386118 0.000000 26 C 8.005829 9.042373 8.997985 7.904699 6.702549 27 C 8.678788 9.581015 9.337488 8.131697 7.056570 28 C 10.061985 10.964307 10.697979 9.472033 8.421330 29 C 10.818282 11.820293 11.680826 10.510331 9.378123 30 C 10.293821 11.396388 11.419516 10.343121 9.121272 31 C 8.937350 10.064363 10.147690 9.121940 7.867677 32 H 7.958768 8.392534 8.116795 7.367860 6.879432 33 H 9.047089 10.005587 10.068162 9.183602 8.136058 34 H 5.091472 5.978180 5.818172 4.709132 3.526672 35 H 6.793404 8.061483 8.385697 7.534677 6.162439 36 H 2.942665 4.262019 5.272428 5.281552 4.281338 37 H 1.084394 2.133393 3.385683 3.873434 3.402006 38 H 2.146831 1.083860 2.157611 3.408530 3.873013 39 H 3.873248 3.408638 2.157050 1.083981 2.147630 40 H 3.395717 3.872730 3.390733 2.142427 1.083569 41 H 8.238883 9.026179 8.650720 7.392190 6.418907 42 H 11.896278 12.887139 12.719659 11.529514 10.419238 43 H 11.021491 12.176232 12.282707 11.252638 9.998046 44 H 6.996752 8.149116 8.469486 7.717629 6.493460 45 H 5.341781 6.429204 6.724732 6.024414 4.851707 46 H 6.461526 7.448677 7.319038 6.159382 4.927899 47 H 6.817038 7.974628 8.117508 7.145034 5.828653 48 H 7.844079 8.946209 8.938011 7.824617 6.542545 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385302 0.000000 29 C 2.825229 2.428910 1.384943 0.000000 30 C 2.443026 2.785964 2.380714 1.390395 0.000000 31 C 1.394887 2.378964 2.720488 2.394077 1.384314 32 H 5.559236 5.492065 6.269228 7.036522 7.090103 33 H 3.050265 3.544650 3.919432 3.900447 3.445940 34 H 3.196750 3.609160 4.993491 5.876984 5.634909 35 H 2.758504 4.040206 4.998738 5.055820 4.099582 36 H 7.296780 8.316042 9.604889 10.031247 9.209548 37 H 8.304554 9.118231 10.487063 11.128992 10.480200 38 H 10.013693 10.597150 11.981327 12.807190 12.337567 39 H 8.131729 8.174283 9.461548 10.592639 10.567057 40 H 5.898148 6.137377 7.480391 8.486066 8.320226 41 H 2.146049 1.081635 2.145984 3.402899 3.867492 42 H 3.908208 3.404895 2.147714 1.083161 2.162213 43 H 3.410133 3.868856 3.377245 2.162193 1.083384 44 H 2.752842 3.993139 4.928736 4.988028 4.059308 45 H 3.461365 4.469103 5.690038 6.121693 5.431069 46 H 3.332421 3.678436 4.770605 5.476021 5.248180 47 H 4.010136 4.742981 5.666651 5.989812 5.425338 48 H 2.668730 3.205897 3.956610 4.270784 3.875401 31 32 33 34 35 31 C 0.000000 32 H 6.399124 0.000000 33 H 2.983684 4.162758 0.000000 34 H 4.434742 5.026433 4.940791 0.000000 35 H 2.823937 7.125605 4.717483 3.490627 0.000000 36 H 7.846069 8.836551 8.537588 5.235109 5.212431 37 H 9.101552 8.416475 9.218549 5.621944 6.806331 38 H 10.990897 9.139035 10.837222 6.998895 8.928242 39 H 9.422363 7.415737 9.463971 4.995829 8.072149 40 H 7.124656 6.526383 7.564030 2.752189 5.623862 41 H 3.367029 5.154270 4.127937 3.169619 4.522679 42 H 3.386797 7.794838 4.662439 6.930406 6.063094 43 H 2.135609 7.882614 3.961371 6.556476 4.572288 44 H 2.821876 5.161071 2.695783 3.633808 2.562411 45 H 4.113939 4.605664 3.796522 2.540024 3.070417 46 H 4.258894 7.390189 6.180684 2.647524 3.061411 47 H 4.432545 8.586682 6.758123 3.888598 2.512403 48 H 3.076600 7.833203 5.640888 3.742573 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726918 2.457345 0.000000 39 H 6.291903 4.957374 4.303533 0.000000 40 H 4.747519 4.298137 4.956573 2.472079 0.000000 41 H 8.219111 8.789829 10.064625 7.332293 5.455018 42 H 11.095171 12.212061 13.878545 11.571047 9.507474 43 H 9.719641 11.124183 13.085651 11.528960 9.238508 44 H 5.985592 7.000118 8.945281 8.242355 6.075987 45 H 4.836517 5.447484 7.241182 6.598968 4.561482 46 H 5.816574 6.899025 8.475608 6.380625 4.040559 47 H 5.393014 7.007450 8.908437 7.556031 5.157835 48 H 6.714288 8.125816 9.936704 8.085622 5.700112 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518452 0.000000 44 H 4.475959 5.984989 4.539090 0.000000 45 H 4.538457 7.176863 6.087666 1.771927 0.000000 46 H 3.518064 6.435872 6.082589 4.762072 4.411492 47 H 4.911873 6.909237 6.005731 4.906640 4.853132 48 H 3.563936 5.171995 4.573556 4.424023 4.756349 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729718 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727230294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302665550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000015 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 9.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3637 3501. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2928 901. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 0.000002510 0.000001377 2 9 0.000000889 0.000001718 0.000000913 3 9 -0.000001563 -0.000000207 -0.000000759 4 8 -0.000000858 -0.000001636 0.000001965 5 7 -0.000000926 0.000000409 -0.000000321 6 7 0.000001420 -0.000002204 -0.000001049 7 7 0.000002207 -0.000000045 0.000000018 8 7 0.000000003 0.000000614 -0.000000364 9 7 0.000001071 -0.000003604 -0.000001600 10 6 0.000003146 -0.000001366 -0.000000916 11 6 0.000003208 -0.000002030 0.000000408 12 6 0.000000316 -0.000000082 0.000000987 13 6 -0.000000313 0.000001976 -0.000001090 14 6 -0.000001400 0.000002361 0.000000634 15 6 -0.000002190 0.000001805 0.000000140 16 6 0.000000989 -0.000000013 0.000001254 17 6 -0.000000456 0.000000968 0.000001164 18 6 0.000000442 -0.000000530 0.000000217 19 6 -0.000001847 -0.000001907 -0.000001923 20 6 0.000000199 -0.000000672 0.000000274 21 6 0.000000268 -0.000000058 -0.000000597 22 6 -0.000000856 -0.000000108 -0.000000138 23 6 0.000001283 -0.000002321 -0.000000318 24 6 -0.000000712 -0.000001249 -0.000003015 25 6 -0.000000740 -0.000000692 -0.000000776 26 6 -0.000001242 0.000000848 -0.000000169 27 6 -0.000002248 -0.000000230 0.000000549 28 6 -0.000000699 -0.000000178 -0.000000469 29 6 -0.000001321 0.000001068 0.000000174 30 6 -0.000000196 0.000001207 0.000001111 31 6 0.000001764 -0.000000455 0.000001772 32 1 0.000001898 -0.000002229 -0.000001147 33 1 0.000001816 -0.000000042 0.000000399 34 1 0.000000674 -0.000000066 -0.000001251 35 1 -0.000000034 0.000001348 0.000001366 36 1 0.000000466 0.000001816 0.000001164 37 1 0.000001221 0.000000059 0.000000219 38 1 0.000000534 -0.000001113 -0.000000223 39 1 -0.000000693 -0.000002487 -0.000002139 40 1 -0.000000845 -0.000001074 -0.000000433 41 1 -0.000000881 -0.000000439 -0.000000989 42 1 -0.000001234 0.000000820 0.000000308 43 1 -0.000000130 0.000002229 0.000000834 44 1 0.000002362 0.000000984 0.000000901 45 1 0.000001265 0.000000008 -0.000000050 46 1 -0.000001816 0.000000830 0.000000345 47 1 -0.000001646 0.000002112 0.000000756 48 1 -0.000002001 0.000001344 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002378 RMS 0.000000471 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= 1.06D-10 DEPred=-9.92D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00013 0.00204 0.00275 0.00373 0.00568 Eigenvalues --- 0.00684 0.00762 0.00992 0.01186 0.01524 Eigenvalues --- 0.01705 0.01829 0.01879 0.01933 0.01984 Eigenvalues --- 0.02025 0.02099 0.02133 0.02155 0.02184 Eigenvalues --- 0.02201 0.02216 0.02240 0.02261 0.02349 Eigenvalues --- 0.02378 0.02408 0.02522 0.02614 0.02708 Eigenvalues --- 0.02918 0.03342 0.03705 0.04280 0.04409 Eigenvalues --- 0.04527 0.04769 0.05261 0.05363 0.05503 Eigenvalues --- 0.05608 0.05805 0.06215 0.06484 0.07436 Eigenvalues --- 0.08020 0.08614 0.08693 0.09133 0.11561 Eigenvalues --- 0.12461 0.12570 0.13779 0.13873 0.14570 Eigenvalues --- 0.15187 0.15390 0.15544 0.15625 0.15747 Eigenvalues --- 0.15882 0.15983 0.16026 0.16085 0.17117 Eigenvalues --- 0.18031 0.18993 0.19341 0.19816 0.20263 Eigenvalues --- 0.21005 0.21432 0.21683 0.21924 0.22493 Eigenvalues --- 0.23042 0.23177 0.23361 0.23758 0.23965 Eigenvalues --- 0.24434 0.24697 0.25964 0.26644 0.26887 Eigenvalues --- 0.27776 0.28512 0.29519 0.30255 0.30394 Eigenvalues --- 0.31445 0.32101 0.32542 0.33888 0.34068 Eigenvalues --- 0.34327 0.34479 0.34714 0.34852 0.35168 Eigenvalues --- 0.35306 0.35437 0.35512 0.35588 0.35595 Eigenvalues --- 0.35669 0.35795 0.36123 0.36194 0.36675 Eigenvalues --- 0.37858 0.38196 0.38445 0.40002 0.41547 Eigenvalues --- 0.41970 0.42517 0.42958 0.43381 0.43904 Eigenvalues --- 0.44658 0.45804 0.45971 0.47204 0.47707 Eigenvalues --- 0.48155 0.48608 0.49138 0.49785 0.50121 Eigenvalues --- 0.51151 0.51907 0.52951 0.55313 0.58634 Eigenvalues --- 0.59735 0.65105 1.26634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-1.06784310D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03199 0.97129 0.56633 -0.62399 0.05438 Iteration 1 RMS(Cart)= 0.00010546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 -0.00001 -0.00001 3.27531 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00001 0.00001 2.54156 R5 2.65415 0.00000 0.00000 0.00002 0.00002 2.65417 R6 1.84116 0.00000 -0.00001 0.00001 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00001 0.00001 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00003 0.00003 2.60719 R15 2.19183 0.00000 0.00000 0.00000 0.00001 2.19184 R16 2.04250 0.00000 0.00000 0.00000 -0.00001 2.04249 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 -0.00002 -0.00002 2.06047 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 -0.00002 -0.00001 2.84683 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00001 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 0.00000 0.00001 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61716 0.00000 0.00000 -0.00001 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00001 1.56335 A2 1.86053 0.00000 0.00001 0.00000 0.00001 1.86054 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78839 A7 1.78573 0.00000 0.00000 -0.00002 -0.00002 1.78571 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95763 A9 2.00890 0.00000 0.00000 0.00002 0.00003 2.00893 A10 2.12278 0.00000 0.00000 -0.00002 -0.00002 2.12276 A11 2.15148 0.00000 0.00000 -0.00001 -0.00001 2.15147 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 0.00001 0.00002 1.95450 A16 1.90057 0.00000 -0.00001 -0.00001 -0.00002 1.90055 A17 1.86036 0.00000 0.00000 -0.00002 -0.00001 1.86034 A18 1.93137 0.00000 0.00000 0.00000 -0.00001 1.93136 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 -0.00003 -0.00003 1.91347 A22 1.92945 0.00000 0.00000 0.00001 0.00000 1.92946 A23 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00004 0.00004 1.90814 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94416 0.00000 0.00000 0.00001 0.00001 1.94417 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90220 0.00000 0.00000 0.00001 0.00001 1.90221 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92290 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00001 0.00001 1.92528 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 -0.00001 -0.00001 1.89080 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 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0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00001 0.00000 2.08786 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 -0.00001 -0.00001 2.09956 A63 2.10634 0.00000 0.00000 -0.00001 -0.00001 2.10633 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A66 2.09926 0.00000 0.00001 0.00001 0.00002 2.09927 A67 2.13975 0.00000 -0.00001 0.00000 -0.00001 2.13975 A68 2.04376 0.00000 0.00000 -0.00001 -0.00001 2.04375 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00001 0.00001 2.08887 A71 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A72 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06886 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00001 0.00001 2.13828 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00000 0.00001 0.00001 2.10261 A77 2.11861 0.00000 0.00000 -0.00001 -0.00001 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00001 0.00001 2.08376 A82 2.05171 0.00000 0.00000 -0.00001 -0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14152 0.00000 0.00001 0.00003 0.00003 3.14155 A85 3.14186 0.00000 0.00000 0.00008 0.00008 3.14194 D1 0.00027 0.00000 -0.00001 -0.00001 -0.00002 0.00025 D2 3.12760 0.00000 0.00001 0.00005 0.00006 3.12765 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11311 0.00000 -0.00001 -0.00001 -0.00002 -3.11313 D5 1.26512 0.00000 -0.00002 -0.00005 -0.00007 1.26505 D6 -0.84827 0.00000 -0.00001 -0.00004 -0.00005 -0.84832 D7 -2.94934 0.00000 -0.00001 -0.00003 -0.00004 -2.94939 D8 0.00505 0.00000 0.00001 -0.00004 -0.00004 0.00502 D9 3.08670 0.00000 0.00000 0.00009 0.00009 3.08679 D10 -0.00604 0.00000 -0.00001 0.00006 0.00005 -0.00599 D11 -3.14006 0.00000 0.00000 0.00002 0.00002 -3.14004 D12 -3.08135 0.00000 0.00000 -0.00008 -0.00008 -3.08143 D13 0.06782 0.00000 0.00001 -0.00013 -0.00012 0.06770 D14 -1.58221 0.00000 0.00001 -0.00018 -0.00017 -1.58238 D15 2.55937 0.00000 0.00001 -0.00017 -0.00016 2.55921 D16 0.51570 0.00000 0.00001 -0.00017 -0.00015 0.51554 D17 1.48646 0.00000 0.00000 -0.00002 -0.00001 1.48645 D18 -0.65515 0.00000 0.00001 -0.00001 -0.00001 -0.65515 D19 -2.69882 0.00000 0.00001 -0.00001 0.00000 -2.69882 D20 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 -0.00001 0.00003 0.00002 3.13202 D22 -0.00084 0.00000 0.00000 0.00003 0.00002 -0.00081 D23 -3.13532 0.00000 0.00000 0.00001 0.00001 -3.13531 D24 0.00408 0.00000 0.00001 -0.00005 -0.00005 0.00404 D25 3.13775 0.00000 0.00000 -0.00001 -0.00001 3.13774 D26 -0.00854 0.00000 0.00000 0.00002 0.00003 -0.00851 D27 -3.13582 0.00000 -0.00001 -0.00004 -0.00005 -3.13586 D28 0.01516 0.00000 0.00000 -0.00003 -0.00003 0.01513 D29 -3.13630 0.00000 0.00001 0.00002 0.00002 -3.13627 D30 0.95313 0.00000 -0.00001 0.00010 0.00010 0.95323 D31 3.07523 0.00000 -0.00001 0.00009 0.00008 3.07531 D32 -1.09164 0.00000 -0.00001 0.00011 0.00010 -1.09154 D33 3.07715 0.00000 -0.00001 0.00009 0.00008 3.07723 D34 -1.08393 0.00000 -0.00002 0.00008 0.00006 -1.08387 D35 1.03239 0.00000 -0.00002 0.00010 0.00008 1.03247 D36 -1.11090 0.00000 -0.00001 0.00011 0.00010 -1.11080 D37 1.01121 0.00000 -0.00001 0.00009 0.00008 1.01128 D38 3.12752 0.00000 -0.00001 0.00011 0.00010 3.12762 D39 -1.04248 0.00000 -0.00001 0.00002 0.00002 -1.04247 D40 1.08931 0.00000 -0.00001 0.00001 0.00001 1.08932 D41 -3.13074 0.00000 -0.00001 0.00000 0.00000 -3.13074 D42 3.12820 0.00000 -0.00001 0.00006 0.00005 3.12825 D43 -1.02319 0.00000 -0.00001 0.00005 0.00004 -1.02315 D44 1.03994 0.00000 -0.00001 0.00004 0.00003 1.03997 D45 1.02362 0.00000 -0.00001 0.00002 0.00001 1.02363 D46 -3.12777 0.00000 -0.00001 0.00000 0.00000 -3.12777 D47 -1.06464 0.00000 -0.00001 -0.00001 -0.00001 -1.06465 D48 -0.02872 0.00000 -0.00001 0.00006 0.00005 -0.02866 D49 -3.13847 0.00000 0.00000 0.00001 0.00001 -3.13846 D50 2.04351 0.00000 -0.00001 0.00004 0.00003 2.04354 D51 -1.06624 0.00000 0.00000 -0.00002 -0.00001 -1.06626 D52 -2.13100 0.00000 -0.00001 0.00006 0.00005 -2.13094 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00713 0.00000 0.00000 -0.00004 -0.00004 1.00710 D55 3.10358 0.00000 0.00000 -0.00003 -0.00004 3.10354 D56 -1.08914 0.00000 0.00000 -0.00004 -0.00004 -1.08918 D57 -1.13146 0.00000 0.00000 -0.00004 -0.00004 -1.13150 D58 0.96499 0.00000 0.00000 -0.00004 -0.00004 0.96495 D59 3.05546 0.00000 0.00000 -0.00004 -0.00004 3.05541 D60 3.08510 0.00000 0.00000 -0.00002 -0.00002 3.08508 D61 -1.10164 0.00000 0.00000 -0.00002 -0.00002 -1.10166 D62 0.98883 0.00000 0.00000 -0.00002 -0.00002 0.98881 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78754 0.00000 0.00001 0.00007 0.00008 -0.78745 D65 -1.76454 0.00000 0.00000 0.00001 0.00001 -1.76453 D66 1.36143 0.00000 0.00001 0.00008 0.00009 1.36152 D67 0.30965 0.00000 0.00000 0.00001 0.00000 0.30966 D68 -2.84756 0.00000 0.00001 0.00007 0.00008 -2.84748 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13764 0.00000 -0.00001 -0.00003 -0.00004 3.13760 D71 3.10446 0.00000 0.00001 0.00002 0.00003 3.10449 D72 -0.02643 0.00000 0.00001 -0.00003 -0.00002 -0.02645 D73 2.83194 0.00000 -0.00001 0.00001 0.00000 2.83193 D74 -0.30743 0.00000 -0.00001 0.00001 0.00000 -0.30743 D75 -0.32085 0.00000 0.00000 0.00006 0.00005 -0.32080 D76 2.82296 0.00000 0.00000 0.00006 0.00006 2.82302 D77 3.13263 0.00000 0.00000 0.00000 -0.00001 3.13262 D78 -0.02748 0.00000 0.00000 -0.00002 -0.00002 -0.02750 D79 -0.01118 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D80 3.11190 0.00000 0.00000 -0.00002 -0.00002 3.11188 D81 -3.13627 0.00000 0.00000 0.00003 0.00004 -3.13623 D82 -0.00121 0.00000 0.00000 -0.00003 -0.00003 -0.00124 D83 0.00750 0.00000 0.00000 0.00003 0.00004 0.00754 D84 -3.14062 0.00000 0.00000 -0.00003 -0.00002 -3.14065 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00725 D86 3.13921 0.00000 0.00001 -0.00003 -0.00002 3.13919 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 -0.00001 -0.00001 0.01587 D89 3.13793 0.00000 0.00001 0.00009 0.00010 3.13803 D90 0.00037 0.00000 0.00000 0.00002 0.00003 0.00040 D91 0.00598 0.00000 0.00000 0.00009 0.00010 0.00608 D92 -3.13158 0.00000 0.00000 0.00003 0.00003 -3.13155 D93 -3.14155 0.00000 -0.00001 -0.00006 -0.00007 3.14157 D94 0.00323 0.00000 -0.00001 -0.00004 -0.00005 0.00318 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00002 0.00002 3.14081 D97 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D98 -3.13504 0.00000 0.00000 0.00003 0.00003 -3.13502 D99 3.13839 0.00000 0.00000 -0.00005 -0.00006 3.13834 D100 0.00336 0.00000 0.00000 0.00001 0.00000 0.00337 D101 -3.10969 0.00000 0.00001 -0.00005 -0.00004 -3.10973 D102 0.02725 0.00000 0.00001 -0.00006 -0.00005 0.02720 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 -0.00001 -0.00001 3.13870 D105 -0.02209 0.00000 -0.00001 0.00008 0.00007 -0.02202 D106 3.10877 0.00000 -0.00001 0.00006 0.00004 3.10881 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 -0.00001 0.00001 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00002 -0.00046 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00226 D112 -3.13735 0.00000 0.00000 -0.00001 0.00000 -3.13736 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00002 0.00003 -0.00080 D116 3.14024 0.00000 0.00000 0.00002 0.00002 3.14026 D117 0.00070 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 -0.00001 -0.00002 -0.00002 3.14114 D119 -3.14036 0.00000 0.00000 -0.00002 -0.00002 -3.14038 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13173 D122 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-2.346731D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927795 6.677399 2 9 0 -2.006546 10.812584 2.835701 3 9 0 2.412373 9.468812 0.000145 4 8 0 1.073035 8.393324 4.471609 5 7 0 1.117214 11.170005 5.084227 6 7 0 2.152284 10.907002 5.913893 7 7 0 2.698783 12.551959 4.461754 8 7 0 -0.511417 7.358135 6.486264 9 7 0 3.789709 4.281416 11.978415 10 6 0 3.071497 11.760251 5.502102 11 6 0 1.463163 12.146052 4.227256 12 6 0 -0.104750 10.396119 5.145527 13 6 0 -0.064387 9.169014 4.193636 14 6 0 -1.365190 8.319571 4.372300 15 6 0 -1.373936 7.104408 3.433626 16 6 0 -1.499436 7.859358 5.800464 17 6 0 -2.209272 7.235659 8.040635 18 6 0 -0.890982 7.007009 7.765373 19 6 0 2.997751 4.743905 11.268341 20 6 0 0.109639 6.428807 8.681400 21 6 0 -0.108435 6.398297 10.064234 22 6 0 0.832784 5.843422 10.916366 23 6 0 2.017436 5.315927 10.389584 24 6 0 2.251198 5.348634 9.010481 25 6 0 1.300526 5.902367 8.167310 26 6 0 0.062728 9.652311 2.751553 27 6 0 1.188216 9.325167 1.997364 28 6 0 1.313566 9.799278 0.701767 29 6 0 0.353379 10.599926 0.105894 30 6 0 -0.775121 10.932453 0.846913 31 6 0 -0.898875 10.457754 2.141390 32 1 0 4.042812 11.817776 5.972691 33 1 0 0.793098 12.525514 3.469322 34 1 0 0.904221 7.945970 5.320513 35 1 0 -2.219709 8.957266 4.136024 36 1 0 -2.757798 7.022086 8.945858 37 1 0 -1.011593 6.825433 10.485855 38 1 0 0.658189 5.825302 11.985918 39 1 0 3.169851 4.940043 8.605334 40 1 0 1.475307 5.923960 7.098148 41 1 0 1.961421 8.705010 2.430377 42 1 0 0.485895 10.953352 -0.909370 43 1 0 -1.558342 11.555801 0.432518 44 1 0 -0.946243 11.045003 4.901179 45 1 0 -0.209801 10.061414 6.177859 46 1 0 -0.494881 6.482298 3.614720 47 1 0 -2.270648 6.503212 3.600023 48 1 0 -1.365199 7.426846 2.390066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904436 0.000000 3 F 8.727952 5.419681 0.000000 4 O 4.649070 4.244152 4.790040 0.000000 5 N 5.472015 3.865423 5.515377 2.843802 0.000000 6 N 5.994269 5.174944 6.091671 3.092497 1.352363 7 N 7.660740 5.273480 5.430817 4.465132 2.190578 8 N 2.553170 5.243590 7.421135 2.764225 4.375900 9 N 9.348812 12.642861 13.125741 8.979992 10.105678 10 C 7.269501 5.813285 5.996388 4.048700 2.083803 11 C 6.607054 3.969061 5.092845 3.780857 1.344154 12 C 4.096403 3.020855 5.802650 2.419200 1.447706 13 C 4.035560 2.883971 4.879506 1.404526 2.488634 14 C 2.848917 2.997931 5.891220 2.441361 3.846316 15 C 3.717660 3.808973 5.631637 2.954045 5.045730 16 C 1.733222 4.215273 7.178878 2.944246 4.280214 17 C 1.717991 6.318767 9.539185 4.985146 5.940112 18 C 2.539584 6.326812 8.790415 4.077759 5.343401 19 C 8.191550 11.531750 12.232729 7.950998 9.114518 20 C 3.986047 7.607097 9.482003 4.744449 6.036043 21 C 4.704253 8.679887 10.819816 6.054210 7.005132 22 C 6.078578 9.902096 11.610445 6.935028 7.903621 23 C 6.760575 10.171864 11.195663 6.736817 7.951569 24 C 6.292506 9.279603 9.908986 5.591026 7.112647 25 C 4.975488 7.966995 8.980998 4.462604 6.106309 26 C 5.265257 2.373859 3.622810 2.358889 2.976021 27 C 6.429377 3.622392 2.346929 2.646409 3.596831 28 C 7.599741 4.074752 1.344937 4.030666 4.596020 29 C 7.843620 3.614735 2.351607 4.944336 5.068750 30 C 6.923942 2.342233 3.608237 4.795964 4.646740 31 C 5.600081 1.354587 4.065378 3.685135 3.637610 32 H 8.070282 6.888095 6.621727 4.774903 3.125396 33 H 6.764936 3.342695 4.899047 4.261213 2.133160 34 H 4.126599 4.781666 5.735842 0.974302 3.239691 35 H 2.848892 2.275628 6.230838 3.357500 4.114651 36 H 2.453869 7.229541 10.618046 6.047684 6.865358 37 H 4.432269 8.684017 11.342887 6.555541 7.251531 38 H 6.777249 10.756405 12.649548 7.951835 8.741275 39 H 7.114969 9.724736 9.753604 5.780093 7.444726 40 H 4.914980 7.361413 7.989099 3.627436 5.630728 41 H 6.571629 4.511199 2.587040 2.247889 3.719114 42 H 8.877776 4.500849 2.596612 5.987772 6.030648 43 H 7.363345 2.555102 4.506556 5.765384 5.380133 44 H 4.130454 2.333336 6.146934 3.360568 2.075328 45 H 3.542226 3.868148 6.737293 2.709148 2.045965 46 H 4.208258 4.652244 5.516932 2.616226 5.170387 47 H 3.467174 4.384590 6.609432 3.938578 5.954782 48 H 4.613189 3.474642 4.914407 3.348415 5.237568 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.474077 6.432716 0.000000 9 N 9.130059 11.229079 7.624277 0.000000 10 C 1.320061 1.359427 5.760597 9.919246 0.000000 11 C 2.203379 1.321554 5.650331 11.284759 2.088256 12 C 2.438358 3.602081 3.345490 9.962167 3.475133 13 C 3.300533 4.376222 2.955548 9.967219 4.273215 14 C 4.630759 5.868304 2.474294 10.036566 5.727035 15 C 5.748537 6.878947 3.182282 10.375256 6.761461 16 C 4.757736 6.437212 1.302969 8.885032 6.016595 17 C 6.084814 8.072202 2.305164 7.760248 7.402878 18 C 5.281987 7.385580 1.379667 6.862029 6.589154 19 C 8.207843 10.362660 6.482030 1.159870 9.082074 20 C 5.646744 7.874139 2.463327 5.387441 6.877851 21 C 6.531814 8.782700 3.726332 4.831232 7.724996 22 C 7.239175 9.494654 4.871040 3.508735 8.326761 23 C 7.163108 9.378890 5.079529 2.595294 8.156460 24 C 6.363497 8.531070 4.247564 3.509217 7.354621 25 C 5.554255 7.739725 2.868504 4.831980 6.674914 26 C 3.992604 4.275691 4.420515 11.308045 4.589295 27 C 4.332531 4.332114 5.187310 11.481662 4.664716 28 C 5.394141 4.861438 6.538360 12.796127 5.475304 29 C 6.087956 5.318352 7.208758 13.881235 6.152527 30 C 5.851892 5.268575 6.681884 13.747156 6.095286 31 C 4.872697 4.765808 5.351233 12.525855 5.362344 32 H 2.099301 2.151365 6.394776 9.639995 1.080840 33 H 3.231547 2.148779 6.124173 12.220863 3.147844 34 H 3.267640 5.017276 1.925760 8.129124 4.390764 35 H 5.106526 6.100777 3.316491 10.930681 6.141641 36 H 6.956600 8.970004 3.347949 7.718648 8.263797 37 H 6.897256 9.102186 4.065793 5.634914 8.115531 38 H 8.057634 10.296843 5.827842 3.491427 9.115236 39 H 6.624492 8.679426 4.887674 3.492233 7.493662 40 H 5.166378 7.237254 2.525536 5.645477 6.257594 41 H 4.125540 4.412393 4.937532 10.680630 4.472389 42 H 7.023954 6.025064 8.283455 14.883713 6.960130 43 H 6.650952 5.945602 7.440719 14.656946 6.868617 44 H 3.262745 3.968655 4.036653 10.874862 4.124915 45 H 2.522725 4.196152 2.737481 9.113227 3.756276 46 H 5.645501 6.910698 3.002187 9.651579 6.643648 47 H 6.656552 7.875606 3.486570 10.576471 7.732586 48 H 6.074663 6.861095 4.184795 11.331515 6.938836 11 12 13 14 15 11 C 0.000000 12 C 2.522665 0.000000 13 C 3.346236 1.553548 0.000000 14 C 4.760523 2.549243 1.563830 0.000000 15 C 5.839277 3.921326 2.560299 1.535515 0.000000 16 C 5.443136 2.968038 2.521202 1.506476 2.487493 17 C 7.220845 4.774848 4.810176 3.917144 4.683966 18 C 6.668586 4.355207 4.256152 3.668874 4.359675 19 C 10.330713 8.891675 8.888742 8.909322 9.277197 20 C 7.372809 5.318639 5.261087 4.931373 5.495139 21 C 8.341278 6.338476 6.491743 6.137494 6.787123 22 C 9.212205 7.410034 7.553779 7.333975 7.902601 23 C 9.215863 7.603431 7.587492 7.528064 7.942633 24 C 8.348960 6.779784 6.569569 6.589192 6.879364 25 C 7.384720 5.594621 5.322035 5.229820 5.568251 26 C 3.218332 2.512450 1.526217 2.538103 3.003504 27 C 3.606301 3.567860 2.533181 3.629246 3.682288 28 C 4.237782 4.702642 3.806460 4.778921 4.684875 29 C 4.539576 5.064515 4.351054 5.133782 5.126018 30 C 4.231957 4.383507 3.849080 4.427606 4.658712 31 C 3.574970 3.107937 2.562993 3.125099 3.624982 32 H 3.131916 4.461791 5.200968 6.636654 7.616026 33 H 1.080482 2.854840 3.539209 4.812851 5.838296 34 H 4.375879 2.655536 1.924549 2.487752 3.075479 35 H 4.872394 2.749990 2.166464 1.092101 2.154478 36 H 8.144738 5.732825 5.869189 4.953812 5.683885 37 H 8.579246 6.487778 6.780972 6.303414 7.067040 38 H 10.039756 8.262287 8.510122 8.263329 8.882980 39 H 8.602728 7.243069 6.914302 7.064445 7.216442 40 H 6.852489 5.129280 4.619223 4.608429 4.789610 41 H 3.913797 3.808011 2.725487 3.871172 3.833151 42 H 5.363069 6.109104 5.433907 6.185416 6.093846 43 H 4.886504 5.066581 4.698368 5.102193 5.371737 44 H 2.733444 1.090352 2.190348 2.807706 4.226692 45 H 3.308985 1.090309 2.180519 2.762062 4.198799 46 H 6.023890 4.220612 2.781890 2.169548 1.092041 47 H 6.795323 4.715339 3.510906 2.171503 1.092344 48 H 5.800501 4.242391 2.824912 2.173985 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226563 1.365994 0.000000 19 C 7.734883 6.613624 5.702163 0.000000 20 C 3.596579 2.537506 1.474673 4.227571 0.000000 21 C 4.716917 3.034740 2.503531 3.719580 1.400256 22 C 5.972913 4.411605 3.775454 2.453550 2.420886 23 C 6.316443 5.202691 4.266747 1.435423 2.792147 24 C 5.538519 4.939358 3.764810 2.453767 2.421021 25 C 4.155906 3.756647 2.486864 3.720080 1.399871 26 C 3.866639 6.243122 5.748528 10.258776 6.749537 27 C 4.882176 7.240862 6.554910 10.498256 7.364004 28 C 6.137832 8.534724 7.908940 11.834093 8.745516 29 C 6.585724 8.991417 8.551322 12.879670 9.539231 30 C 5.874200 8.214177 7.955353 12.694048 9.079912 31 C 4.527821 6.848367 6.598250 11.451332 7.747337 32 H 6.812874 8.022515 7.120359 8.898073 7.200551 33 H 5.697626 7.608790 7.193475 11.235596 8.050012 34 H 2.452635 4.194930 3.175176 7.071969 3.772095 35 H 2.120037 4.267321 4.329111 9.790007 5.699070 36 H 3.489699 1.079779 2.208795 6.611383 2.940087 37 H 4.822849 2.753511 2.729201 4.584744 2.161141 38 H 6.859487 5.077076 4.648586 2.675422 3.403670 39 H 6.179962 5.875688 4.633384 2.675761 3.403984 40 H 3.778736 4.023054 2.686542 4.593569 2.150955 41 H 4.904095 7.143435 6.283438 9.740326 6.905467 42 H 7.650897 10.059213 9.629153 13.898320 10.611123 43 H 6.517823 8.773299 8.654920 13.585837 9.854556 44 H 3.356051 5.095344 4.950966 9.787731 6.059226 45 H 2.579658 3.930993 3.509074 8.029775 4.423300 46 H 2.771805 4.805768 4.202397 8.590600 5.102896 47 H 2.697377 4.501030 4.416722 9.468594 5.611745 48 H 3.440335 5.716462 5.412493 10.249745 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407635 1.399696 0.000000 24 C 2.789275 2.426749 1.399157 0.000000 25 C 2.414423 2.789187 2.407566 1.386122 0.000000 26 C 8.005823 9.042389 8.998035 7.904759 6.702585 27 C 8.678840 9.581100 9.337610 8.131823 7.056657 28 C 10.062035 10.964396 10.698116 9.472176 8.421426 29 C 10.818294 11.820341 11.680925 10.510445 9.378197 30 C 10.293787 11.396380 11.419559 10.343185 9.121310 31 C 8.937306 10.064338 10.147707 9.121978 7.867696 32 H 7.958915 8.392682 8.116966 7.368029 6.879575 33 H 9.047011 10.005518 10.068127 9.183578 8.136009 34 H 5.091527 5.978242 5.818235 4.709179 3.526701 35 H 6.793340 8.061438 8.385688 7.534691 6.162445 36 H 2.942618 4.261975 5.272398 5.281539 4.281343 37 H 1.084391 2.133403 3.385689 3.873431 3.401998 38 H 2.146836 1.083860 2.157613 3.408535 3.873022 39 H 3.873249 3.408643 2.157058 1.083981 2.147629 40 H 3.395718 3.872740 3.390746 2.142434 1.083570 41 H 8.238993 9.026324 8.650896 7.392361 6.419034 42 H 11.896291 12.887193 12.719770 11.529640 10.419319 43 H 11.021435 12.176199 12.282727 11.252687 9.998072 44 H 6.996495 8.148857 8.469257 7.717423 6.493250 45 H 5.341592 6.428988 6.724497 6.024165 4.851461 46 H 6.461627 7.448818 7.319217 6.159576 4.928071 47 H 6.817051 7.974677 8.117601 7.145151 5.828757 48 H 7.844120 8.946293 8.938148 7.824780 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825237 2.428914 1.384941 0.000000 30 C 2.443033 2.785964 2.380707 1.390393 0.000000 31 C 1.394890 2.378959 2.720478 2.394075 1.384314 32 H 5.559320 5.492271 6.269431 7.036646 7.090125 33 H 3.050234 3.544714 3.919516 3.900499 3.445894 34 H 3.196759 3.609177 4.993509 5.877003 5.634924 35 H 2.758507 4.040194 4.998713 5.055794 4.099567 36 H 7.296771 8.316055 9.604886 10.031217 9.209500 37 H 8.304506 9.118240 10.487063 11.128950 10.480111 38 H 10.013694 10.597225 11.981405 12.807220 12.337536 39 H 8.131816 8.174439 9.461730 10.592793 10.567160 40 H 5.898209 6.137477 7.480504 8.486165 8.320299 41 H 2.146059 1.081638 2.145980 3.402900 3.867495 42 H 3.908214 3.404900 2.147717 1.083159 2.162204 43 H 3.410141 3.868857 3.377236 2.162188 1.083384 44 H 2.752908 3.993230 4.928856 4.988172 4.059436 45 H 3.461388 4.469122 5.690075 6.121758 5.431140 46 H 3.332412 3.678391 4.770549 5.475971 5.248159 47 H 4.010158 4.742962 5.666616 5.989784 5.425348 48 H 2.668772 3.205895 3.956586 4.270759 3.875409 31 32 33 34 35 31 C 0.000000 32 H 6.399125 0.000000 33 H 2.983589 4.162738 0.000000 34 H 4.434754 5.026627 4.940797 0.000000 35 H 2.823939 7.125660 4.717403 3.490655 0.000000 36 H 7.846031 8.836666 8.537507 5.235176 5.212386 37 H 9.101459 8.416599 9.218436 5.621983 6.806219 38 H 10.990850 9.139163 10.837132 6.998955 8.928176 39 H 9.422433 7.415935 9.463981 4.995871 8.072185 40 H 7.124709 6.526546 7.564013 2.752208 5.623901 41 H 3.367034 5.154561 4.128030 3.169654 4.522688 42 H 3.386790 7.794977 4.662512 6.930425 6.063056 43 H 2.135614 7.882581 3.961287 6.556493 4.572280 44 H 2.821974 5.161006 2.695817 3.633740 2.562387 45 H 4.114000 4.605607 3.796547 2.539919 3.070499 46 H 4.258893 7.390400 6.180654 2.647556 3.061414 47 H 4.432582 8.586846 6.758087 3.888628 2.512424 48 H 3.076639 7.833394 5.640874 3.742630 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336557 0.000000 38 H 4.726862 2.457361 0.000000 39 H 6.291890 4.957371 4.303543 0.000000 40 H 4.747535 4.298125 4.956582 2.472080 0.000000 41 H 8.219170 8.789900 10.064765 7.332488 5.455147 42 H 11.095131 12.212016 13.878582 11.571219 9.507580 43 H 9.719579 11.124068 13.085590 11.529050 9.238576 44 H 5.985401 6.999832 8.944999 8.242181 6.075826 45 H 4.836489 5.447317 7.240966 6.598721 4.561255 46 H 5.816631 6.899074 8.475740 6.380834 4.040749 47 H 5.393004 7.007405 8.908472 7.556167 5.157963 48 H 6.714281 8.125794 9.936771 8.085816 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950473 2.518435 0.000000 44 H 4.476041 5.985140 4.539219 0.000000 45 H 4.538465 7.176933 6.087750 1.771922 0.000000 46 H 3.518030 6.435809 6.082581 4.762036 4.411465 47 H 4.911863 6.909190 6.005758 4.906620 4.853157 48 H 3.563948 5.171951 4.573573 4.424057 4.756393 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774655 1.771139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319008 0.0729706 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4645352656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4220790517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000019 -0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2034 958. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006299 0.000002504 0.000001690 2 9 0.000000156 -0.000000878 0.000003199 3 9 -0.000003904 0.000000642 0.000000635 4 8 -0.000002905 -0.000001412 0.000000311 5 7 -0.000001845 0.000007467 0.000000345 6 7 0.000003225 -0.000001902 -0.000005488 7 7 -0.000009274 -0.000000199 0.000000839 8 7 -0.000002776 -0.000006716 0.000010141 9 7 -0.000003654 0.000001808 -0.000004777 10 6 0.000014994 -0.000008111 0.000008697 11 6 -0.000003397 -0.000004593 -0.000009800 12 6 0.000004613 0.000004084 -0.000004369 13 6 0.000008846 -0.000003049 0.000005936 14 6 0.000001185 -0.000001990 -0.000000317 15 6 0.000001641 -0.000000904 -0.000001172 16 6 0.000001423 0.000006114 0.000008421 17 6 0.000004519 0.000000638 -0.000003518 18 6 0.000006480 0.000005182 -0.000008003 19 6 0.000004120 -0.000007429 0.000001251 20 6 -0.000003171 0.000001108 -0.000000469 21 6 0.000008060 -0.000001654 0.000002402 22 6 -0.000003943 0.000002228 -0.000002942 23 6 -0.000000790 -0.000002110 -0.000005685 24 6 -0.000002807 -0.000000268 -0.000002498 25 6 0.000000202 -0.000006105 0.000001638 26 6 -0.000005483 0.000002097 -0.000001835 27 6 0.000000684 -0.000000311 0.000001491 28 6 0.000003055 -0.000003589 -0.000001878 29 6 -0.000001559 0.000001576 0.000000986 30 6 -0.000000580 0.000000689 0.000000810 31 6 0.000001820 0.000002857 0.000002909 32 1 0.000004252 -0.000002100 0.000000067 33 1 0.000004168 -0.000002023 0.000003360 34 1 -0.000001210 0.000000984 -0.000002845 35 1 -0.000002473 0.000003762 -0.000001510 36 1 -0.000001000 0.000001110 0.000001138 37 1 -0.000000250 0.000000244 0.000002940 38 1 0.000000104 -0.000002306 -0.000000367 39 1 -0.000000193 -0.000001828 -0.000001097 40 1 0.000000200 -0.000000064 0.000000174 41 1 -0.000003572 0.000000286 -0.000001039 42 1 0.000000240 0.000001117 -0.000000963 43 1 -0.000000409 0.000001590 0.000001879 44 1 -0.000004714 0.000005091 -0.000000155 45 1 0.000000268 -0.000001568 0.000000124 46 1 -0.000004438 0.000002920 -0.000000040 47 1 -0.000002158 0.000002712 0.000001581 48 1 -0.000001448 0.000002301 -0.000002195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014994 RMS 0.000003768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012058 RMS 0.000002265 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 3.71D-09 DEPred=-2.35D-10 R=-1.58D+01 Trust test=-1.58D+01 RLast= 5.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00257 0.00317 0.00463 0.00552 Eigenvalues --- 0.00698 0.00874 0.00957 0.01354 0.01608 Eigenvalues --- 0.01722 0.01829 0.01876 0.01941 0.01985 Eigenvalues --- 0.02030 0.02116 0.02151 0.02168 0.02199 Eigenvalues --- 0.02204 0.02211 0.02230 0.02313 0.02329 Eigenvalues --- 0.02389 0.02458 0.02515 0.02575 0.02732 Eigenvalues --- 0.02886 0.03327 0.03637 0.04353 0.04450 Eigenvalues --- 0.04774 0.04927 0.05358 0.05388 0.05504 Eigenvalues --- 0.05600 0.05868 0.06379 0.06646 0.07198 Eigenvalues --- 0.08062 0.08418 0.08659 0.08921 0.11591 Eigenvalues --- 0.12349 0.13054 0.13749 0.13909 0.14535 Eigenvalues --- 0.15212 0.15386 0.15569 0.15720 0.15754 Eigenvalues --- 0.15891 0.15980 0.16026 0.16359 0.17090 Eigenvalues --- 0.18127 0.19084 0.19256 0.19800 0.20245 Eigenvalues --- 0.21014 0.21424 0.21857 0.21980 0.22558 Eigenvalues --- 0.23068 0.23183 0.23433 0.23901 0.24382 Eigenvalues --- 0.24443 0.25055 0.25995 0.26566 0.27125 Eigenvalues --- 0.27933 0.28714 0.29778 0.30311 0.31021 Eigenvalues --- 0.31334 0.32157 0.33816 0.33899 0.34275 Eigenvalues --- 0.34370 0.34590 0.34719 0.35101 0.35256 Eigenvalues --- 0.35365 0.35399 0.35509 0.35592 0.35594 Eigenvalues --- 0.35665 0.35883 0.36208 0.36326 0.36910 Eigenvalues --- 0.37757 0.37975 0.38763 0.39830 0.41275 Eigenvalues --- 0.41867 0.42433 0.42912 0.43828 0.44285 Eigenvalues --- 0.45356 0.45766 0.46142 0.47255 0.47763 Eigenvalues --- 0.47878 0.48617 0.49495 0.49923 0.50191 Eigenvalues --- 0.51293 0.52113 0.52841 0.55172 0.59138 Eigenvalues --- 0.59676 0.65318 1.27081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-2.59450662D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01633 0.05013 0.57498 0.15074 0.20781 Iteration 1 RMS(Cart)= 0.00009534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27531 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65417 0.00000 -0.00002 0.00000 -0.00002 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00001 0.00000 0.00000 0.00000 2.55560 R8 2.54008 -0.00001 -0.00001 0.00000 -0.00001 2.54007 R9 2.73577 0.00000 -0.00001 0.00000 -0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49738 0.00000 -0.00001 0.00000 -0.00001 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60719 -0.00001 -0.00003 0.00000 -0.00003 2.60716 R15 2.19184 -0.00001 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06047 0.00001 0.00002 0.00000 0.00002 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00001 0.00001 0.00000 0.00002 2.84684 R25 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64402 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00001 0.00000 -0.00001 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78839 0.00000 0.00001 0.00000 0.00001 1.78840 A7 1.78571 0.00001 0.00002 0.00000 0.00002 1.78572 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00893 -0.00001 -0.00003 0.00000 -0.00003 2.00890 A10 2.12276 0.00000 0.00002 0.00000 0.00002 2.12278 A11 2.15147 0.00000 0.00001 0.00000 0.00001 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 -0.00001 -0.00001 0.00000 -0.00002 1.95449 A16 1.90055 0.00000 0.00001 0.00000 0.00001 1.90056 A17 1.86034 0.00000 0.00002 0.00000 0.00001 1.86036 A18 1.93136 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91347 0.00000 0.00003 0.00000 0.00003 1.91350 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00001 0.00000 0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90814 0.00000 -0.00003 0.00000 -0.00003 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94417 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00002 0.00000 0.00002 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92528 0.00000 -0.00001 0.00000 -0.00001 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89864 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89080 0.00000 0.00001 0.00000 0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14644 0.00000 0.00001 0.00000 0.00001 2.14645 A41 2.15187 0.00000 -0.00001 0.00000 -0.00001 2.15185 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 -0.00001 0.00000 -0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00002 0.00000 0.00002 2.11335 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00001 0.00000 0.00001 2.10031 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09282 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08786 0.00000 -0.00001 0.00000 -0.00001 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09956 0.00000 0.00001 0.00000 0.00001 2.09957 A63 2.10633 0.00000 0.00001 0.00000 0.00001 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09156 0.00000 -0.00001 0.00000 -0.00001 2.09155 A66 2.09927 0.00000 -0.00001 0.00000 -0.00001 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04375 0.00000 0.00001 0.00000 0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08887 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10129 A72 2.06886 0.00000 0.00001 0.00000 0.00001 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13828 0.00000 -0.00001 0.00000 -0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10261 0.00000 -0.00001 0.00000 -0.00001 2.10260 A77 2.11860 0.00000 0.00001 0.00000 0.00001 2.11860 A78 2.08164 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0.00728 D86 3.13919 0.00000 0.00003 0.00000 0.00003 3.13922 D87 -3.11606 0.00000 0.00001 0.00000 0.00001 -3.11605 D88 0.01587 0.00000 0.00001 0.00000 0.00001 0.01588 D89 3.13803 0.00000 -0.00009 0.00000 -0.00009 3.13794 D90 0.00040 0.00000 -0.00003 0.00000 -0.00002 0.00038 D91 0.00608 0.00000 -0.00009 0.00000 -0.00009 0.00599 D92 -3.13155 0.00000 -0.00003 0.00000 -0.00003 -3.13158 D93 3.14157 0.00000 0.00006 0.00000 0.00006 -3.14155 D94 0.00318 0.00000 0.00004 0.00000 0.00004 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14081 0.00000 -0.00002 0.00000 -0.00002 3.14079 D97 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00001 D98 -3.13502 0.00000 -0.00003 0.00000 -0.00003 -3.13504 D99 3.13834 0.00000 0.00005 0.00000 0.00005 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10973 0.00000 0.00005 0.00000 0.00005 -3.10968 D102 0.02720 0.00000 0.00005 0.00000 0.00005 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00001 0.00000 0.00001 3.13871 D105 -0.02202 0.00000 -0.00008 0.00000 -0.00008 -0.02210 D106 3.10881 0.00000 -0.00005 0.00000 -0.00005 3.10876 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00226 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00080 0.00000 -0.00002 0.00000 -0.00002 -0.00082 D116 3.14026 0.00000 -0.00002 0.00000 -0.00002 3.14024 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14038 0.00000 0.00002 0.00000 0.00002 -3.14036 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13173 0.00000 0.00002 0.00000 0.00002 3.13175 D122 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00876 0.00000 0.00002 0.00000 0.00002 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-3.806186D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927848 6.677458 2 9 0 -2.006633 10.812452 2.835601 3 9 0 2.412500 9.468884 0.000277 4 8 0 1.072994 8.393398 4.471686 5 7 0 1.117135 11.170056 5.084227 6 7 0 2.152181 10.906947 5.913893 7 7 0 2.698835 12.551841 4.461754 8 7 0 -0.511447 7.358171 6.486302 9 7 0 3.789849 4.281554 11.978333 10 6 0 3.071487 11.760101 5.502115 11 6 0 1.463192 12.146032 4.227223 12 6 0 -0.104860 10.396227 5.145460 13 6 0 -0.064428 9.169052 4.193657 14 6 0 -1.365217 8.319591 4.372330 15 6 0 -1.373917 7.104411 3.433673 16 6 0 -1.499464 7.859421 5.800516 17 6 0 -2.209281 7.235689 8.040671 18 6 0 -0.890991 7.007045 7.765400 19 6 0 2.997834 4.743920 11.268247 20 6 0 0.109627 6.428804 8.681403 21 6 0 -0.108401 6.398278 10.064245 22 6 0 0.832827 5.843369 10.916334 23 6 0 2.017463 5.315877 10.389509 24 6 0 2.251184 5.348595 9.010403 25 6 0 1.300485 5.902334 8.167273 26 6 0 0.062704 9.652300 2.751559 27 6 0 1.188245 9.325195 1.997434 28 6 0 1.313647 9.799300 0.701840 29 6 0 0.353460 10.599920 0.105921 30 6 0 -0.775097 10.932396 0.846876 31 6 0 -0.898899 10.457699 2.141349 32 1 0 4.042803 11.817549 5.972717 33 1 0 0.793176 12.525533 3.469276 34 1 0 0.904155 7.946048 5.320586 35 1 0 -2.219747 8.957263 4.136012 36 1 0 -2.757808 7.022098 8.945891 37 1 0 -1.011539 6.825416 10.485916 38 1 0 0.658255 5.825214 11.985889 39 1 0 3.169835 4.940024 8.605229 40 1 0 1.475249 5.923956 7.098109 41 1 0 1.961441 8.705067 2.430497 42 1 0 0.486029 10.953355 -0.909336 43 1 0 -1.558328 11.555706 0.432441 44 1 0 -0.946319 11.045124 4.900988 45 1 0 -0.210033 10.061580 6.177801 46 1 0 -0.494865 6.482317 3.614810 47 1 0 -2.270630 6.503214 3.600057 48 1 0 -1.365146 7.426834 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649054 4.244137 4.790036 0.000000 5 N 5.471995 3.865505 5.515297 2.843762 0.000000 6 N 5.994162 5.174992 6.091522 3.092334 1.352365 7 N 7.660715 5.273639 5.430597 4.464986 2.190565 8 N 2.553176 5.243592 7.421125 2.764204 4.375907 9 N 9.348823 12.642839 13.125521 8.979884 10.105620 10 C 7.269419 5.813402 5.996179 4.048512 2.083813 11 C 6.607081 3.969223 5.092679 3.780777 1.344149 12 C 4.096427 3.020833 5.802584 2.419222 1.447700 13 C 4.035571 2.883963 4.879499 1.404517 2.488619 14 C 2.848938 2.997883 5.891253 2.441351 3.846300 15 C 3.717702 3.808882 5.631687 2.954037 5.045705 16 C 1.733227 4.215250 7.178900 2.944225 4.280183 17 C 1.717993 6.318785 9.539180 4.985105 5.940105 18 C 2.539594 6.326824 8.790384 4.077716 5.343400 19 C 8.191562 11.531751 12.232540 7.950908 9.114514 20 C 3.986055 7.607123 9.481943 4.744409 6.036076 21 C 4.704283 8.679949 10.819752 6.054166 7.005169 22 C 6.078598 9.902150 11.610341 6.934971 7.903664 23 C 6.760584 10.171883 11.195519 6.736749 7.951605 24 C 6.292507 9.279596 9.908843 5.590966 7.112688 25 C 4.975485 7.966995 8.980906 4.462568 6.106364 26 C 5.265279 2.373851 3.622808 2.358889 2.976029 27 C 6.429403 3.622389 2.346930 2.646404 3.596785 28 C 7.599785 4.074760 1.344933 4.030659 4.595966 29 C 7.843674 3.614742 2.351606 4.944327 5.068706 30 C 6.923992 2.342241 3.608237 4.795957 4.646738 31 C 5.600115 1.354588 4.065380 3.685128 3.637633 32 H 8.070169 6.888207 6.621492 4.774690 3.125411 33 H 6.765025 3.342921 4.898905 4.261181 2.133151 34 H 4.126562 4.781642 5.735836 0.974299 3.239669 35 H 2.848933 2.275568 6.230872 3.357494 4.114651 36 H 2.453863 7.229571 10.618044 6.047646 6.865362 37 H 4.432327 8.684123 11.342865 6.555518 7.251579 38 H 6.777277 10.756484 12.649451 7.951782 8.741330 39 H 7.114967 9.724702 9.753426 5.780027 7.444752 40 H 4.914969 7.361376 7.989003 3.627403 5.630766 41 H 6.571627 4.511184 2.587052 2.247872 3.719046 42 H 8.877844 4.500863 2.596602 5.987763 6.030593 43 H 7.363397 2.555109 4.506558 5.765375 5.380143 44 H 4.130589 2.333286 6.146802 3.360591 2.075339 45 H 3.542153 3.868060 6.737268 2.709210 2.045972 46 H 4.208274 4.652168 5.516992 2.616228 5.170360 47 H 3.467227 4.384475 6.609487 3.938573 5.954757 48 H 4.613243 3.474533 4.914453 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473966 6.432643 0.000000 9 N 9.129908 11.228843 7.624246 0.000000 10 C 1.320060 1.359439 5.760471 9.918977 0.000000 11 C 2.203381 1.321551 5.650331 11.284637 2.088278 12 C 2.438351 3.602059 3.345587 9.962235 3.475131 13 C 3.300430 4.376157 2.955560 9.967160 4.273121 14 C 4.630650 5.868258 2.474294 10.036520 5.726943 15 C 5.748403 6.878862 3.182262 10.375173 6.761326 16 C 4.757602 6.437142 1.302970 8.885009 6.016473 17 C 6.084708 8.072157 2.305148 7.760262 7.402776 18 C 5.281876 7.385505 1.379651 6.862024 6.589024 19 C 8.207749 10.362499 6.482003 1.159868 9.081878 20 C 5.646671 7.874072 2.463316 5.387436 6.877733 21 C 6.531750 8.782643 3.726328 4.831212 7.724887 22 C 7.239125 9.494587 4.871025 3.508716 8.326649 23 C 7.163055 9.378791 5.079505 2.595292 8.156324 24 C 6.363446 8.530964 4.247541 3.509228 7.354481 25 C 5.554210 7.739650 2.868488 4.831981 6.674800 26 C 3.992543 4.275662 4.420518 11.307957 4.589244 27 C 4.332408 4.331974 5.187299 11.481507 4.664565 28 C 5.394026 4.861294 6.538354 12.795953 5.475161 29 C 6.087873 5.318275 7.208762 13.881091 6.152447 30 C 5.851860 5.268600 6.681895 13.747064 6.095290 31 C 4.872679 4.765857 5.351243 12.525789 5.362366 32 H 2.099312 2.151382 6.394608 9.639639 1.080842 33 H 3.231543 2.148776 6.124224 12.220773 3.147860 34 H 3.267491 5.017149 1.925726 8.129044 4.390590 35 H 5.106455 6.100782 3.316511 10.930668 6.141604 36 H 6.956512 8.969977 3.347934 7.718685 8.263713 37 H 6.897204 9.102162 4.065813 5.634880 8.115448 38 H 8.057603 10.296800 5.827832 3.491393 9.115147 39 H 6.624430 8.679285 4.887650 3.492253 7.493494 40 H 5.166314 7.237153 2.525518 5.645480 6.257456 41 H 4.125373 4.412190 4.937494 10.680436 4.472166 42 H 7.023864 6.024970 8.283463 14.883554 6.960038 43 H 6.650946 5.945677 7.440732 14.656873 6.868665 44 H 3.262786 3.968661 4.036824 10.875016 4.124963 45 H 2.522766 4.196156 2.737598 9.113393 3.756315 46 H 5.645350 6.910582 3.002142 9.651458 6.643477 47 H 6.656422 7.875531 3.486558 10.576422 7.732458 48 H 6.074524 6.861002 4.184775 11.331411 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346215 1.553551 0.000000 14 C 4.760525 2.549245 1.563829 0.000000 15 C 5.839251 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968064 2.521202 1.506484 2.487518 17 C 7.220866 4.774917 4.810177 3.917144 4.683961 18 C 6.668587 4.355300 4.256152 3.668869 4.359651 19 C 10.330653 8.891783 8.888704 8.909282 9.277105 20 C 7.372824 5.318772 5.261094 4.931364 5.495090 21 C 8.341307 6.338616 6.491759 6.137502 6.787094 22 C 9.212226 7.410179 7.553782 7.333967 7.902542 23 C 9.215855 7.603568 7.587477 7.528032 7.942541 24 C 8.348945 6.779919 6.569550 6.589150 6.879255 25 C 7.384729 5.594767 5.322035 5.229789 5.568158 26 C 3.218330 2.512422 1.526217 2.538104 3.003481 27 C 3.606200 3.567815 2.533173 3.629261 3.682301 28 C 4.237669 4.702579 3.806454 4.778949 4.684906 29 C 4.539504 5.064435 4.351046 5.133809 5.126046 30 C 4.231973 4.383437 3.849075 4.427620 4.658710 31 C 3.575026 3.107887 2.562991 3.125097 3.624953 32 H 3.131939 4.461795 5.200859 6.636538 7.615857 33 H 1.080476 2.854822 3.539234 4.812912 5.838333 34 H 4.375822 2.655589 1.924541 2.487725 3.075452 35 H 4.872433 2.749973 2.166467 1.092105 2.154476 36 H 8.144775 5.732901 5.869194 4.953813 5.683879 37 H 8.579305 6.487929 6.781016 6.303458 7.067056 38 H 10.039798 8.262443 8.510136 8.263332 8.882931 39 H 8.602680 7.243188 6.914268 7.064390 7.216318 40 H 6.852470 5.129404 4.619209 4.608382 4.789500 41 H 3.913657 3.807971 2.725465 3.871170 3.833155 42 H 5.362981 6.109018 5.433901 6.185452 6.093891 43 H 4.886557 5.066509 4.698362 5.102201 5.371725 44 H 2.733441 1.090361 2.190364 2.807754 4.226709 45 H 3.308984 1.090311 2.180513 2.762011 4.198776 46 H 6.023844 4.220625 2.781885 2.169544 1.092036 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613638 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411623 3.775457 2.453545 2.420882 23 C 6.316427 5.202699 4.266743 1.435424 2.792144 24 C 5.538500 4.939357 3.764804 2.453768 2.421024 25 C 4.155893 3.756637 2.486857 3.720075 1.399873 26 C 3.866642 6.243126 5.748523 10.258711 6.749531 27 C 4.882183 7.240852 6.554882 10.498127 7.363962 28 C 6.137852 8.534727 7.908919 11.833948 8.745475 29 C 6.585748 8.991437 8.551318 12.879556 9.539211 30 C 5.874218 8.214208 7.955363 12.693984 9.079917 31 C 4.527828 6.848390 6.598259 11.451291 7.747349 32 H 6.812720 8.022371 7.120182 8.897799 7.200377 33 H 5.697674 7.608867 7.193526 11.235568 8.050069 34 H 2.452595 4.194873 3.175121 7.071902 3.772055 35 H 2.120056 4.267351 4.329134 9.790004 5.699093 36 H 3.489688 1.079781 2.208798 6.611417 2.940091 37 H 4.822884 2.753568 2.729236 4.584729 2.161153 38 H 6.859489 5.077101 4.648593 2.675413 3.403667 39 H 6.179939 5.875687 4.633378 2.675763 3.403989 40 H 3.778715 4.023037 2.686531 4.593561 2.150956 41 H 4.904081 7.143391 6.283378 9.740155 6.905390 42 H 7.650930 10.059243 9.629154 13.898193 10.611103 43 H 6.517839 8.773338 8.654938 13.585792 9.854571 44 H 3.356162 5.095534 4.951161 9.787926 6.059452 45 H 2.579628 3.931022 3.509182 8.029979 4.423490 46 H 2.771812 4.805729 4.202339 8.590463 5.102806 47 H 2.697409 4.501037 4.416711 9.468525 5.611705 48 H 3.440360 5.716467 5.412471 10.249635 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042378 8.997995 7.904710 6.702559 27 C 8.678801 9.581034 9.337513 8.131723 7.056592 28 C 10.061998 10.964327 10.698008 9.472063 8.421354 29 C 10.818287 11.820304 11.680847 10.510355 9.378143 30 C 10.293814 11.396386 11.419524 10.343132 9.121282 31 C 8.937341 10.064357 10.147691 9.121944 7.867680 32 H 7.958744 8.392504 8.116760 7.367822 6.879401 33 H 9.047084 10.005577 10.068150 9.183590 8.136050 34 H 5.091480 5.978189 5.818181 4.709140 3.526680 35 H 6.793389 8.061471 8.385694 7.534679 6.162442 36 H 2.942655 4.262007 5.272421 5.281550 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238910 9.026213 8.650758 7.392227 6.418938 42 H 11.896284 12.887153 12.719683 11.529541 10.419260 43 H 11.021480 12.176224 12.282709 11.252646 9.998052 44 H 6.996750 8.149110 8.469482 7.717626 6.493461 45 H 5.341775 6.429195 6.724724 6.024404 4.851700 46 H 6.461550 7.448709 7.319079 6.159426 4.927938 47 H 6.817036 7.974632 8.117522 7.145053 5.828669 48 H 7.844091 8.946230 8.938044 7.824657 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559258 5.492104 6.269272 7.036559 7.090127 33 H 3.050274 3.544653 3.919431 3.900448 3.445947 34 H 3.196753 3.609168 4.993500 5.876991 5.634913 35 H 2.758508 4.040210 4.998743 5.055823 4.099583 36 H 7.296780 8.316048 9.604894 10.031245 9.209540 37 H 8.304550 9.118239 10.487070 11.128989 10.480186 38 H 10.013697 10.597169 11.981347 12.807200 12.337562 39 H 8.131744 8.174312 9.461584 10.592668 10.567074 40 H 5.898163 6.137400 7.480419 8.486091 8.320243 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993138 4.928729 4.988016 4.059292 45 H 3.461362 4.469107 5.690039 6.121688 5.431058 46 H 3.332398 3.678412 4.770586 5.476003 5.248161 47 H 4.010130 4.742973 5.666647 5.989811 5.425337 48 H 2.668727 3.205895 3.956610 4.270781 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399140 0.000000 33 H 2.983697 4.162756 0.000000 34 H 4.434742 5.026421 4.940784 0.000000 35 H 2.823938 7.125606 4.717499 3.490635 0.000000 36 H 7.846062 8.836539 8.537600 5.235122 5.212419 37 H 9.101537 8.416456 9.218545 5.621952 6.806308 38 H 10.990888 9.139009 10.837213 6.998905 8.928225 39 H 9.422371 7.415696 9.463957 4.995835 8.072156 40 H 7.124666 6.526353 7.564025 2.752198 5.623874 41 H 3.367027 5.154312 4.127937 3.169633 4.522688 42 H 3.386795 7.794878 4.662437 6.930415 6.063097 43 H 2.135611 7.882632 3.961376 6.556479 4.572288 44 H 2.821865 5.161064 2.695785 3.633811 2.562415 45 H 4.113927 4.605660 3.796525 2.540021 3.070403 46 H 4.258872 7.390186 6.180671 2.647534 3.061409 47 H 4.432542 8.586682 6.758132 3.888606 2.512408 48 H 3.076590 7.833224 5.640895 3.742596 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747523 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789851 10.064659 7.332331 5.455049 42 H 11.095169 12.212058 13.878556 11.571081 9.507501 43 H 9.719630 11.124163 13.085639 11.528974 9.238524 44 H 5.985605 7.000115 8.945275 8.242352 6.075993 45 H 4.836521 5.447479 7.241174 6.598958 4.561477 46 H 5.816588 6.899041 8.475638 6.380672 4.040604 47 H 5.393008 7.007438 8.908437 7.556055 5.157860 48 H 6.714287 8.125817 9.936721 8.085669 5.700156 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984974 4.539071 0.000000 45 H 4.538470 7.176857 6.087650 1.771928 0.000000 46 H 3.518047 6.435855 6.082574 4.762065 4.411482 47 H 4.911868 6.909237 6.005734 4.906645 4.853123 48 H 3.563943 5.171993 4.573549 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721955535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297391304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000029 0.000002 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001929 0.000001183 2 9 0.000000387 0.000001867 0.000001266 3 9 -0.000001577 -0.000000588 -0.000000693 4 8 -0.000000494 -0.000000294 -0.000000416 5 7 0.000001560 -0.000000463 0.000000046 6 7 0.000001676 -0.000001153 -0.000000501 7 7 0.000002103 -0.000001393 -0.000000163 8 7 -0.000000265 0.000000314 0.000000044 9 7 -0.000000062 -0.000003206 -0.000002009 10 6 0.000002217 -0.000001749 -0.000000654 11 6 0.000001747 -0.000000559 -0.000000055 12 6 0.000001111 0.000000340 0.000000402 13 6 -0.000000030 0.000000295 0.000000259 14 6 -0.000000596 0.000001201 0.000000659 15 6 -0.000001701 0.000001350 0.000000496 16 6 -0.000000294 0.000001306 0.000000588 17 6 0.000000261 0.000001301 0.000000825 18 6 -0.000000164 0.000000498 0.000000457 19 6 -0.000000141 -0.000002309 -0.000001583 20 6 -0.000000075 -0.000000337 -0.000000109 21 6 0.000000471 -0.000000335 -0.000000053 22 6 0.000000639 -0.000001231 -0.000000616 23 6 -0.000000145 -0.000001740 -0.000001119 24 6 -0.000000592 -0.000001695 -0.000001127 25 6 -0.000000448 -0.000001098 -0.000000739 26 6 -0.000000343 0.000000553 0.000000292 27 6 -0.000000830 -0.000000038 -0.000000287 28 6 -0.000001111 0.000000045 -0.000000149 29 6 -0.000000823 0.000000674 0.000000263 30 6 -0.000000303 0.000001373 0.000000733 31 6 -0.000000153 0.000001265 0.000000799 32 1 0.000002325 -0.000002439 -0.000001022 33 1 0.000001708 0.000000000 0.000000393 34 1 -0.000000488 -0.000000321 -0.000000282 35 1 -0.000000305 0.000001847 0.000001064 36 1 0.000000473 0.000001466 0.000001025 37 1 0.000000910 0.000000159 0.000000264 38 1 0.000000911 -0.000001079 -0.000000526 39 1 -0.000001050 -0.000002195 -0.000001624 40 1 -0.000001006 -0.000000910 -0.000000872 41 1 -0.000001109 -0.000000625 -0.000000612 42 1 -0.000001010 0.000000763 0.000000270 43 1 -0.000000076 0.000001897 0.000001184 44 1 0.000001346 0.000000878 0.000000848 45 1 0.000001245 0.000000234 0.000000488 46 1 -0.000002026 0.000000762 0.000000048 47 1 -0.000002032 0.000001929 0.000000768 48 1 -0.000001932 0.000001510 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003206 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000246 RMS 0.000000056 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= -3.93D-09 DEPred=-3.81D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00307 0.00322 0.00587 0.00749 Eigenvalues --- 0.00835 0.01000 0.01092 0.01343 0.01453 Eigenvalues --- 0.01707 0.01766 0.01875 0.01931 0.01968 Eigenvalues --- 0.02006 0.02112 0.02140 0.02161 0.02189 Eigenvalues --- 0.02207 0.02231 0.02250 0.02288 0.02354 Eigenvalues --- 0.02380 0.02442 0.02503 0.02665 0.02790 Eigenvalues --- 0.03123 0.03421 0.03534 0.04006 0.04555 Eigenvalues --- 0.04797 0.04970 0.05350 0.05386 0.05512 Eigenvalues --- 0.05754 0.05889 0.06492 0.07101 0.07364 Eigenvalues --- 0.08017 0.08646 0.09073 0.09741 0.11956 Eigenvalues --- 0.12495 0.12970 0.13416 0.13995 0.14559 Eigenvalues --- 0.15176 0.15362 0.15646 0.15660 0.15753 Eigenvalues --- 0.15914 0.15977 0.15987 0.16617 0.16954 Eigenvalues --- 0.17710 0.18497 0.18886 0.19943 0.20385 Eigenvalues --- 0.21013 0.21633 0.21944 0.22044 0.22354 Eigenvalues --- 0.22897 0.23193 0.23613 0.24035 0.24408 Eigenvalues --- 0.24676 0.25124 0.26086 0.26739 0.27523 Eigenvalues --- 0.28836 0.29130 0.29722 0.30398 0.31254 Eigenvalues --- 0.32246 0.32912 0.33501 0.34232 0.34290 Eigenvalues --- 0.34593 0.34674 0.35097 0.35334 0.35424 Eigenvalues --- 0.35496 0.35521 0.35570 0.35617 0.35772 Eigenvalues --- 0.35925 0.36035 0.36158 0.36475 0.37345 Eigenvalues --- 0.37871 0.38687 0.39544 0.40871 0.41478 Eigenvalues --- 0.42248 0.43092 0.43777 0.44299 0.44558 Eigenvalues --- 0.45231 0.45776 0.46700 0.47621 0.47734 Eigenvalues --- 0.48160 0.49085 0.50264 0.50962 0.51641 Eigenvalues --- 0.52227 0.52543 0.53353 0.55721 0.59380 Eigenvalues --- 0.60498 0.66614 1.28312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-1.61169625D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.78204 0.00556 0.02000 0.17030 0.02209 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.853999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927846 6.677456 2 9 0 -2.006631 10.812456 2.835603 3 9 0 2.412492 9.468874 0.000269 4 8 0 1.072995 8.393397 4.471683 5 7 0 1.117138 11.170054 5.084230 6 7 0 2.152183 10.906940 5.913895 7 7 0 2.698836 12.551842 4.461765 8 7 0 -0.511445 7.358174 6.486301 9 7 0 3.789846 4.281551 11.978334 10 6 0 3.071489 11.760098 5.502122 11 6 0 1.463194 12.146034 4.227232 12 6 0 -0.104858 10.396225 5.145460 13 6 0 -0.064427 9.169052 4.193655 14 6 0 -1.365217 8.319591 4.372328 15 6 0 -1.373917 7.104410 3.433673 16 6 0 -1.499464 7.859422 5.800515 17 6 0 -2.209281 7.235690 8.040669 18 6 0 -0.890990 7.007048 7.765400 19 6 0 2.997832 4.743920 11.268248 20 6 0 0.109628 6.428808 8.681402 21 6 0 -0.108403 6.398277 10.064244 22 6 0 0.832825 5.843367 10.916334 23 6 0 2.017463 5.315880 10.389509 24 6 0 2.251187 5.348604 9.010403 25 6 0 1.300490 5.902343 8.167273 26 6 0 0.062703 9.652301 2.751558 27 6 0 1.188242 9.325191 1.997429 28 6 0 1.313642 9.799295 0.701835 29 6 0 0.353456 10.599917 0.105918 30 6 0 -0.775099 10.932397 0.846875 31 6 0 -0.898899 10.457701 2.141349 32 1 0 4.042805 11.817543 5.972725 33 1 0 0.793178 12.525540 3.469286 34 1 0 0.904158 7.946049 5.320583 35 1 0 -2.219746 8.957263 4.136010 36 1 0 -2.757807 7.022098 8.945890 37 1 0 -1.011543 6.825411 10.485914 38 1 0 0.658251 5.825208 11.985888 39 1 0 3.169840 4.940036 8.605231 40 1 0 1.475255 5.923970 7.098110 41 1 0 1.961436 8.705062 2.430492 42 1 0 0.486023 10.953351 -0.909340 43 1 0 -1.558329 11.555709 0.432441 44 1 0 -0.946317 11.045123 4.900988 45 1 0 -0.210033 10.061577 6.177800 46 1 0 -0.494866 6.482315 3.614813 47 1 0 -2.270631 6.503214 3.600056 48 1 0 -1.365142 7.426832 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649055 4.244137 4.790036 0.000000 5 N 5.471995 3.865505 5.515307 2.843762 0.000000 6 N 5.994160 5.174992 6.091532 3.092332 1.352365 7 N 7.660714 5.273641 5.430620 4.464988 2.190564 8 N 2.553176 5.243591 7.421124 2.764205 4.375901 9 N 9.348823 12.642840 13.125527 8.979887 10.105618 10 C 7.269418 5.813403 5.996196 4.048513 2.083813 11 C 6.607081 3.969225 5.092697 3.780779 1.344150 12 C 4.096428 3.020832 5.802587 2.419221 1.447699 13 C 4.035572 2.883963 4.879499 1.404516 2.488619 14 C 2.848938 2.997885 5.891251 2.441351 3.846300 15 C 3.717700 3.808887 5.631682 2.954036 5.045706 16 C 1.733227 4.215250 7.178898 2.944226 4.280180 17 C 1.717993 6.318785 9.539179 4.985106 5.940102 18 C 2.539595 6.326823 8.790383 4.077717 5.343395 19 C 8.191562 11.531751 12.232545 7.950911 9.114510 20 C 3.986055 7.607122 9.481944 4.744410 6.036070 21 C 4.704282 8.679949 10.819754 6.054168 7.005166 22 C 6.078598 9.902150 11.610345 6.934974 7.903661 23 C 6.760584 10.171882 11.195522 6.736750 7.951599 24 C 6.292507 9.279594 9.908843 5.590965 7.112678 25 C 4.975486 7.966992 8.980905 4.462566 6.106353 26 C 5.265279 2.373851 3.622808 2.358889 2.976031 27 C 6.429402 3.622389 2.346930 2.646403 3.596791 28 C 7.599784 4.074760 1.344933 4.030659 4.595974 29 C 7.843673 3.614742 2.351606 4.944327 5.068713 30 C 6.923992 2.342241 3.608237 4.795957 4.646742 31 C 5.600115 1.354588 4.065380 3.685128 3.637636 32 H 8.070167 6.888208 6.621510 4.774691 3.125411 33 H 6.765025 3.342924 4.898925 4.261185 2.133152 34 H 4.126564 4.781643 5.735836 0.974299 3.239665 35 H 2.848933 2.275570 6.230869 3.357494 4.114652 36 H 2.453863 7.229571 10.618043 6.047647 6.865359 37 H 4.432327 8.684124 11.342869 6.555522 7.251579 38 H 6.777277 10.756485 12.649456 7.951786 8.741330 39 H 7.114967 9.724700 9.753426 5.780025 7.444740 40 H 4.914970 7.361372 7.988999 3.627397 5.630751 41 H 6.571626 4.511184 2.587053 2.247871 3.719052 42 H 8.877842 4.500863 2.596602 5.987762 6.030600 43 H 7.363396 2.555109 4.506558 5.765375 5.380147 44 H 4.130590 2.333284 6.146804 3.360591 2.075338 45 H 3.542152 3.868058 6.737271 2.709211 2.045972 46 H 4.208270 4.652174 5.516991 2.616228 5.170361 47 H 3.467225 4.384478 6.609481 3.938573 5.954757 48 H 4.613243 3.474540 4.914445 3.348392 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473959 6.432639 0.000000 9 N 9.129904 11.228839 7.624247 0.000000 10 C 1.320060 1.359439 5.760465 9.918972 0.000000 11 C 2.203381 1.321551 5.650327 11.284635 2.088278 12 C 2.438351 3.602059 3.345582 9.962235 3.475131 13 C 3.300430 4.376160 2.955559 9.967161 4.273122 14 C 4.630648 5.868260 2.474294 10.036521 5.726943 15 C 5.748401 6.878867 3.182262 10.375172 6.761327 16 C 4.757598 6.437140 1.302971 8.885010 6.016470 17 C 6.084703 8.072152 2.305148 7.760261 7.402771 18 C 5.281868 7.385499 1.379651 6.862024 6.589017 19 C 8.207743 10.362493 6.482003 1.159868 9.081871 20 C 5.646663 7.874064 2.463316 5.387436 6.877724 21 C 6.531746 8.782638 3.726328 4.831212 7.724882 22 C 7.239121 9.494582 4.871026 3.508716 8.326644 23 C 7.163046 9.378783 5.079505 2.595292 8.156314 24 C 6.363433 8.530952 4.247541 3.509228 7.354467 25 C 5.554196 7.739638 2.868487 4.831981 6.674785 26 C 3.992545 4.275669 4.420517 11.307959 4.589249 27 C 4.332414 4.331988 5.187298 11.481511 4.664575 28 C 5.394033 4.861312 6.538354 12.795957 5.475174 29 C 6.087879 5.318291 7.208761 13.881095 6.152458 30 C 5.851864 5.268610 6.681894 13.747067 6.095298 31 C 4.872681 4.765864 5.351242 12.525791 5.362370 32 H 2.099312 2.151382 6.394602 9.639632 1.080843 33 H 3.231543 2.148776 6.124222 12.220772 3.147861 34 H 3.267486 5.017148 1.925728 8.129046 4.390587 35 H 5.106455 6.100785 3.316511 10.930669 6.141606 36 H 6.956507 8.969972 3.347934 7.718683 8.263708 37 H 6.897203 9.102159 4.065814 5.634880 8.115446 38 H 8.057602 10.296797 5.827833 3.491393 9.115144 39 H 6.624414 8.679271 4.887650 3.492254 7.493477 40 H 5.166294 7.237137 2.525516 5.645481 6.257437 41 H 4.125379 4.412205 4.937493 10.680441 4.472178 42 H 7.023871 6.024988 8.283462 14.883558 6.960052 43 H 6.650949 5.945686 7.440731 14.656875 6.868672 44 H 3.262786 3.968660 4.036821 10.875016 4.124963 45 H 2.522766 4.196155 2.737592 9.113392 3.756315 46 H 5.645348 6.910588 3.002140 9.651455 6.643479 47 H 6.656420 7.875535 3.486560 10.576423 7.732459 48 H 6.074523 6.861008 4.184774 11.331409 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760528 2.549244 1.563829 0.000000 15 C 5.839255 3.921322 2.560290 1.535517 0.000000 16 C 5.443124 2.968061 2.521202 1.506484 2.487518 17 C 7.220862 4.774915 4.810177 3.917143 4.683960 18 C 6.668583 4.355297 4.256152 3.668868 4.359650 19 C 10.330649 8.891781 8.888705 8.909283 9.277104 20 C 7.372818 5.318768 5.261094 4.931364 5.495089 21 C 8.341304 6.338615 6.491760 6.137503 6.787092 22 C 9.212223 7.410179 7.553783 7.333967 7.902540 23 C 9.215849 7.603565 7.587477 7.528032 7.942540 24 C 8.348935 6.779913 6.569547 6.589149 6.879255 25 C 7.384719 5.594759 5.322032 5.229788 5.568158 26 C 3.218337 2.512423 1.526217 2.538103 3.003483 27 C 3.606213 3.567817 2.533173 3.629260 3.682298 28 C 4.237685 4.702581 3.806454 4.778947 4.684903 29 C 4.539518 5.064437 4.351046 5.133807 5.126046 30 C 4.231983 4.383439 3.849075 4.427620 4.658712 31 C 3.575033 3.107887 2.562991 3.125098 3.624956 32 H 3.131939 4.461796 5.200860 6.636538 7.615857 33 H 1.080476 2.854822 3.539239 4.812916 5.838341 34 H 4.375822 2.655588 1.924541 2.487726 3.075452 35 H 4.872436 2.749973 2.166467 1.092105 2.154476 36 H 8.144772 5.732900 5.869194 4.953813 5.683877 37 H 8.579304 6.487931 6.781018 6.303459 7.067054 38 H 10.039797 8.262445 8.510138 8.263332 8.882930 39 H 8.602669 7.243180 6.914264 7.064389 7.216318 40 H 6.852457 5.129392 4.619203 4.608380 4.789500 41 H 3.913669 3.807973 2.725464 3.871168 3.833150 42 H 5.362995 6.109020 5.433901 6.185451 6.093890 43 H 4.886565 5.066510 4.698362 5.102201 5.371728 44 H 2.733440 1.090361 2.190364 2.807754 4.226710 45 H 3.308983 1.090311 2.180512 2.762009 4.198773 46 H 6.023850 4.220625 2.781886 2.169544 1.092037 47 H 6.795308 4.715334 3.510895 2.171498 1.092344 48 H 5.800465 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613638 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411622 3.775457 2.453545 2.420882 23 C 6.316427 5.202699 4.266743 1.435425 2.792144 24 C 5.538499 4.939357 3.764804 2.453769 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243126 5.748522 10.258713 6.749531 27 C 4.882182 7.240851 6.554882 10.498130 7.363962 28 C 6.137850 8.534726 7.908919 11.833951 8.745475 29 C 6.585746 8.991436 8.551317 12.879559 9.539210 30 C 5.874217 8.214207 7.955362 12.693985 9.079916 31 C 4.527828 6.848389 6.598259 11.451292 7.747348 32 H 6.812717 8.022365 7.120174 8.897791 7.200367 33 H 5.697674 7.608864 7.193523 11.235565 8.050064 34 H 2.452598 4.194875 3.175123 7.071903 3.772056 35 H 2.120056 4.267352 4.329134 9.790005 5.699093 36 H 3.489688 1.079781 2.208798 6.611416 2.940090 37 H 4.822884 2.753566 2.729235 4.584729 2.161153 38 H 6.859490 5.077100 4.648593 2.675413 3.403667 39 H 6.179939 5.875687 4.633378 2.675763 3.403989 40 H 3.778714 4.023038 2.686531 4.593561 2.150956 41 H 4.904079 7.143390 6.283377 9.740159 6.905390 42 H 7.650928 10.059241 9.629153 13.898196 10.611103 43 H 6.517838 8.773336 8.654937 13.585793 9.854570 44 H 3.356160 5.095533 4.951159 9.787925 6.059449 45 H 2.579624 3.931019 3.509177 8.029977 4.423485 46 H 2.771810 4.805725 4.202336 8.590461 5.102803 47 H 2.697410 4.501037 4.416712 9.468526 5.611707 48 H 3.440360 5.716466 5.412470 10.249633 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042379 8.997996 7.904709 6.702557 27 C 8.678803 9.581037 9.337515 8.131722 7.056590 28 C 10.062000 10.964330 10.698010 9.472062 8.421353 29 C 10.818288 11.820306 11.680848 10.510354 9.378141 30 C 10.293815 11.396387 11.419524 10.343131 9.121280 31 C 8.937342 10.064358 10.147691 9.121942 7.867678 32 H 7.958738 8.392498 8.116750 7.367806 6.879384 33 H 9.047081 10.005574 10.068146 9.183582 8.136042 34 H 5.091483 5.978192 5.818182 4.709138 3.526678 35 H 6.793390 8.061472 8.385694 7.534679 6.162441 36 H 2.942654 4.262006 5.272420 5.281550 4.281339 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238912 9.026216 8.650760 7.392226 6.418936 42 H 11.896285 12.887155 12.719684 11.529540 10.419258 43 H 11.021480 12.176225 12.282709 11.252644 9.998050 44 H 6.996749 8.149110 8.469480 7.717620 6.493454 45 H 5.341774 6.429195 6.724721 6.024397 4.851691 46 H 6.461546 7.448705 7.319075 6.159424 4.927937 47 H 6.817036 7.974632 8.117523 7.145056 5.828673 48 H 7.844089 8.946228 8.938042 7.824655 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559262 5.492115 6.269285 7.036571 7.090135 33 H 3.050284 3.544668 3.919449 3.900465 3.445959 34 H 3.196754 3.609167 4.993499 5.876991 5.634913 35 H 2.758507 4.040208 4.998741 5.055820 4.099581 36 H 7.296780 8.316047 9.604893 10.031244 9.209539 37 H 8.304552 9.118242 10.487072 11.128991 10.480187 38 H 10.013699 10.597173 11.981351 12.807203 12.337564 39 H 8.131742 8.174311 9.461582 10.592667 10.567072 40 H 5.898158 6.137396 7.480415 8.486087 8.320239 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993139 4.928730 4.988016 4.059292 45 H 3.461363 4.469109 5.690042 6.121690 5.431058 46 H 3.332402 3.678414 4.770587 5.476006 5.248166 47 H 4.010130 4.742970 5.666643 5.989808 5.425337 48 H 2.668727 3.205890 3.956605 4.270780 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399144 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434743 5.026417 4.940785 0.000000 35 H 2.823937 7.125607 4.717503 3.490637 0.000000 36 H 7.846061 8.836533 8.537597 5.235124 5.212420 37 H 9.101538 8.416454 9.218545 5.621956 6.806309 38 H 10.990890 9.139005 10.837212 6.998909 8.928226 39 H 9.422369 7.415677 9.463948 4.995832 8.072155 40 H 7.124662 6.526332 7.564015 2.752191 5.623872 41 H 3.367027 5.154323 4.127951 3.169632 4.522686 42 H 3.386795 7.794892 4.662455 6.930414 6.063094 43 H 2.135611 7.882639 3.961387 6.556479 4.572287 44 H 2.821864 5.161064 2.695783 3.633811 2.562416 45 H 4.113926 4.605660 3.796524 2.540020 3.070402 46 H 4.258877 7.390187 6.180680 2.647533 3.061409 47 H 4.432543 8.586683 6.758138 3.888608 2.512407 48 H 3.076594 7.833224 5.640904 3.742594 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789854 10.064664 7.332330 5.455044 42 H 11.095167 12.212060 13.878560 11.571080 9.507497 43 H 9.719628 11.124163 13.085641 11.528972 9.238520 44 H 5.985605 7.000117 8.945276 8.242345 6.075983 45 H 4.836518 5.447480 7.241176 6.598950 4.561465 46 H 5.816583 6.899036 8.475633 6.380671 4.040604 47 H 5.393007 7.007436 8.908436 7.556059 5.157865 48 H 6.714287 8.125815 9.936719 8.085667 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984975 4.539070 0.000000 45 H 4.538473 7.176859 6.087650 1.771928 0.000000 46 H 3.518045 6.435858 6.082579 4.762066 4.411479 47 H 4.911864 6.909233 6.005735 4.906645 4.853120 48 H 3.563934 5.171990 4.573553 4.424023 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720470202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295906187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000007 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 0.000002011 0.000001295 2 9 0.000000439 0.000001830 0.000001252 3 9 -0.000001449 -0.000000542 -0.000000699 4 8 -0.000000504 -0.000000365 -0.000000361 5 7 0.000001662 -0.000000302 0.000000029 6 7 0.000001553 -0.000001181 -0.000000244 7 7 0.000002283 -0.000001457 -0.000000370 8 7 -0.000000392 0.000000278 0.000000071 9 7 0.000000019 -0.000003104 -0.000001949 10 6 0.000002052 -0.000001675 -0.000000839 11 6 0.000001776 -0.000000631 0.000000033 12 6 0.000001027 0.000000355 0.000000540 13 6 -0.000000124 0.000000421 0.000000178 14 6 -0.000000494 0.000001090 0.000000672 15 6 -0.000001629 0.000001387 0.000000494 16 6 -0.000000247 0.000001221 0.000000599 17 6 0.000000238 0.000001257 0.000000824 18 6 -0.000000143 0.000000513 0.000000355 19 6 -0.000000361 -0.000002240 -0.000001889 20 6 -0.000000012 -0.000000297 -0.000000183 21 6 0.000000536 -0.000000370 0.000000090 22 6 0.000000681 -0.000001159 -0.000000681 23 6 -0.000000043 -0.000001866 -0.000001007 24 6 -0.000000598 -0.000001828 -0.000000923 25 6 -0.000000520 -0.000001122 -0.000000757 26 6 -0.000000284 0.000000416 0.000000321 27 6 -0.000000769 0.000000008 -0.000000247 28 6 -0.000001258 0.000000081 -0.000000136 29 6 -0.000000704 0.000000638 0.000000212 30 6 -0.000000364 0.000001358 0.000000757 31 6 -0.000000277 0.000001278 0.000000848 32 1 0.000002297 -0.000002450 -0.000001042 33 1 0.000001737 -0.000000055 0.000000358 34 1 -0.000000525 -0.000000307 -0.000000305 35 1 -0.000000284 0.000001895 0.000001039 36 1 0.000000435 0.000001477 0.000001004 37 1 0.000000923 0.000000202 0.000000300 38 1 0.000000893 -0.000001057 -0.000000551 39 1 -0.000001076 -0.000002195 -0.000001643 40 1 -0.000001016 -0.000000970 -0.000000857 41 1 -0.000001115 -0.000000576 -0.000000654 42 1 -0.000001004 0.000000796 0.000000272 43 1 -0.000000089 0.000001887 0.000001163 44 1 0.000001356 0.000000869 0.000000851 45 1 0.000001271 0.000000269 0.000000475 46 1 -0.000002081 0.000000797 0.000000020 47 1 -0.000002042 0.000001903 0.000000775 48 1 -0.000001949 0.000001513 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000400 RMS 0.000000095 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= 6.82D-11 DEPred=-2.85D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00157 0.00291 0.00354 0.00457 Eigenvalues --- 0.00567 0.00823 0.00922 0.01383 0.01460 Eigenvalues --- 0.01557 0.01807 0.01877 0.01941 0.01990 Eigenvalues --- 0.02030 0.02087 0.02143 0.02159 0.02184 Eigenvalues --- 0.02219 0.02244 0.02248 0.02346 0.02351 Eigenvalues --- 0.02374 0.02541 0.02618 0.02695 0.02999 Eigenvalues --- 0.03106 0.03600 0.03745 0.03950 0.04547 Eigenvalues --- 0.04789 0.04982 0.05238 0.05382 0.05528 Eigenvalues --- 0.05699 0.05943 0.06293 0.07363 0.07543 Eigenvalues --- 0.07830 0.08579 0.09234 0.09524 0.11790 Eigenvalues --- 0.12457 0.12729 0.13073 0.13525 0.14567 Eigenvalues --- 0.14916 0.15167 0.15297 0.15609 0.15687 Eigenvalues --- 0.15854 0.15957 0.15986 0.16352 0.17330 Eigenvalues --- 0.17490 0.17743 0.18859 0.19164 0.19700 Eigenvalues --- 0.20915 0.21210 0.21793 0.21940 0.22249 Eigenvalues --- 0.22890 0.23238 0.23511 0.23847 0.24258 Eigenvalues --- 0.24403 0.25037 0.25364 0.26488 0.27415 Eigenvalues --- 0.28552 0.28768 0.29126 0.29846 0.31120 Eigenvalues --- 0.31229 0.31886 0.32360 0.34134 0.34357 Eigenvalues --- 0.34435 0.34574 0.34672 0.34792 0.35293 Eigenvalues --- 0.35419 0.35510 0.35523 0.35570 0.35613 Eigenvalues --- 0.35715 0.35824 0.36115 0.36401 0.36891 Eigenvalues --- 0.37514 0.37960 0.39358 0.40263 0.40657 Eigenvalues --- 0.41643 0.42933 0.43236 0.43686 0.44202 Eigenvalues --- 0.45107 0.45674 0.46005 0.47056 0.47677 Eigenvalues --- 0.48240 0.48761 0.49743 0.50170 0.51310 Eigenvalues --- 0.51529 0.52687 0.53236 0.55724 0.58826 Eigenvalues --- 0.59537 0.65241 1.28603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-5.13831473D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19719 0.49425 0.00297 0.02705 0.27854 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.228938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927854 6.677461 2 9 0 -2.006631 10.812452 2.835598 3 9 0 2.412507 9.468883 0.000283 4 8 0 1.072992 8.393396 4.471688 5 7 0 1.117132 11.170057 5.084228 6 7 0 2.152181 10.906945 5.913889 7 7 0 2.698827 12.551847 4.461757 8 7 0 -0.511449 7.358169 6.486301 9 7 0 3.789853 4.281554 11.978328 10 6 0 3.071484 11.760103 5.502113 11 6 0 1.463184 12.146037 4.227229 12 6 0 -0.104861 10.396225 5.145462 13 6 0 -0.064428 9.169051 4.193658 14 6 0 -1.365218 8.319590 4.372329 15 6 0 -1.373919 7.104410 3.433673 16 6 0 -1.499466 7.859422 5.800516 17 6 0 -2.209281 7.235695 8.040673 18 6 0 -0.890992 7.007046 7.765400 19 6 0 2.997837 4.743921 11.268243 20 6 0 0.109626 6.428804 8.681401 21 6 0 -0.108398 6.398282 10.064245 22 6 0 0.832832 5.843373 10.916333 23 6 0 2.017464 5.315877 10.389505 24 6 0 2.251181 5.348589 9.010399 25 6 0 1.300481 5.902328 8.167270 26 6 0 0.062706 9.652300 2.751561 27 6 0 1.188248 9.325195 1.997437 28 6 0 1.313652 9.799299 0.701843 29 6 0 0.353466 10.599916 0.105922 30 6 0 -0.775093 10.932394 0.846874 31 6 0 -0.898897 10.457698 2.141348 32 1 0 4.042802 11.817551 5.972712 33 1 0 0.793165 12.525543 3.469286 34 1 0 0.904152 7.946046 5.320587 35 1 0 -2.219748 8.957263 4.136011 36 1 0 -2.757806 7.022105 8.945894 37 1 0 -1.011534 6.825423 10.485917 38 1 0 0.658263 5.825222 11.985888 39 1 0 3.169830 4.940014 8.605224 40 1 0 1.475241 5.923946 7.098105 41 1 0 1.961443 8.705068 2.430503 42 1 0 0.486036 10.953350 -0.909336 43 1 0 -1.558323 11.555702 0.432437 44 1 0 -0.946322 11.045121 4.900990 45 1 0 -0.210034 10.061579 6.177803 46 1 0 -0.494867 6.482316 3.614810 47 1 0 -2.270632 6.503214 3.600056 48 1 0 -1.365147 7.426834 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649052 4.244137 4.790034 0.000000 5 N 5.471990 3.865504 5.515296 2.843765 0.000000 6 N 5.994158 5.174990 6.091513 3.092333 1.352365 7 N 7.660709 5.273635 5.430599 4.464992 2.190564 8 N 2.553176 5.243593 7.421122 2.764202 4.375908 9 N 9.348824 12.642838 13.125510 8.979879 10.105618 10 C 7.269415 5.813399 5.996172 4.048514 2.083813 11 C 6.607074 3.969220 5.092685 3.780783 1.344149 12 C 4.096422 3.020835 5.802584 2.419222 1.447699 13 C 4.035569 2.883963 4.879498 1.404517 2.488619 14 C 2.848939 2.997884 5.891254 2.441350 3.846300 15 C 3.717706 3.808883 5.631689 2.954037 5.045706 16 C 1.733227 4.215251 7.178900 2.944224 4.280182 17 C 1.717993 6.318786 9.539178 4.985102 5.940100 18 C 2.539595 6.326825 8.790381 4.077713 5.343399 19 C 8.191563 11.531750 12.232530 7.950903 9.114511 20 C 3.986055 7.607124 9.481939 4.744406 6.036076 21 C 4.704283 8.679949 10.819745 6.054161 7.005164 22 C 6.078599 9.902149 11.610333 6.934965 7.903659 23 C 6.760585 10.171883 11.195511 6.736744 7.951603 24 C 6.292507 9.279597 9.908836 5.590964 7.112691 25 C 4.975486 7.966997 8.980901 4.462567 6.106368 26 C 5.265279 2.373851 3.622808 2.358889 2.976028 27 C 6.429403 3.622389 2.346930 2.646403 3.596784 28 C 7.599785 4.074760 1.344933 4.030658 4.595965 29 C 7.843675 3.614742 2.351606 4.944326 5.068706 30 C 6.923993 2.342241 3.608237 4.795956 4.646738 31 C 5.600115 1.354588 4.065380 3.685128 3.637633 32 H 8.070166 6.888203 6.621481 4.774691 3.125411 33 H 6.765016 3.342917 4.898921 4.261191 2.133151 34 H 4.126559 4.781643 5.735835 0.974300 3.239672 35 H 2.848933 2.275569 6.230873 3.357493 4.114649 36 H 2.453863 7.229572 10.618042 6.047643 6.865356 37 H 4.432327 8.684123 11.342859 6.555512 7.251572 38 H 6.777278 10.756483 12.649441 7.951775 8.741323 39 H 7.114967 9.724703 9.753420 5.780026 7.444758 40 H 4.914969 7.361379 7.989000 3.627404 5.630775 41 H 6.571627 4.511184 2.587052 2.247870 3.719044 42 H 8.877845 4.500864 2.596602 5.987762 6.030593 43 H 7.363397 2.555109 4.506559 5.765375 5.380144 44 H 4.130580 2.333288 6.146804 3.360591 2.075338 45 H 3.542147 3.868063 6.737267 2.709210 2.045972 46 H 4.208278 4.652169 5.516992 2.616228 5.170362 47 H 3.467232 4.384476 6.609490 3.938573 5.954758 48 H 4.613246 3.474532 4.914456 3.348395 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473968 6.432646 0.000000 9 N 9.129906 11.228843 7.624246 0.000000 10 C 1.320060 1.359439 5.760474 9.918977 0.000000 11 C 2.203381 1.321551 5.650333 11.284637 2.088278 12 C 2.438351 3.602059 3.345586 9.962232 3.475131 13 C 3.300428 4.376159 2.955559 9.967156 4.273120 14 C 4.630649 5.868259 2.474294 10.036519 5.726943 15 C 5.748402 6.878865 3.182261 10.375171 6.761326 16 C 4.757602 6.437142 1.302971 8.885009 6.016473 17 C 6.084705 8.072152 2.305148 7.760263 7.402772 18 C 5.281876 7.385505 1.379651 6.862024 6.589025 19 C 8.207747 10.362498 6.482002 1.159868 9.081877 20 C 5.646672 7.874073 2.463315 5.387436 6.877735 21 C 6.531747 8.782639 3.726328 4.831212 7.724884 22 C 7.239122 9.494583 4.871025 3.508716 8.326646 23 C 7.163054 9.378791 5.079505 2.595292 8.156324 24 C 6.363450 8.530970 4.247541 3.509228 7.354487 25 C 5.554216 7.739658 2.868488 4.831981 6.674807 26 C 3.992539 4.275662 4.420517 11.307952 4.589240 27 C 4.332401 4.331975 5.187297 11.481500 4.664559 28 C 5.394018 4.861295 6.538353 12.795944 5.475155 29 C 6.087868 5.318276 7.208761 13.881084 6.152442 30 C 5.851856 5.268598 6.681895 13.747060 6.095286 31 C 4.872675 4.765855 5.351244 12.525785 5.362362 32 H 2.099312 2.151382 6.394611 9.639639 1.080843 33 H 3.231543 2.148776 6.124226 12.220773 3.147861 34 H 3.267493 5.017156 1.925724 8.129040 4.390595 35 H 5.106454 6.100780 3.316512 10.930668 6.141603 36 H 6.956508 8.969971 3.347934 7.718686 8.263709 37 H 6.897198 9.102154 4.065812 5.634880 8.115442 38 H 8.057597 10.296793 5.827831 3.491393 9.115141 39 H 6.624436 8.679295 4.887650 3.492253 7.493503 40 H 5.166324 7.237166 2.525518 5.645481 6.257469 41 H 4.125363 4.412192 4.937492 10.680427 4.472161 42 H 7.023859 6.024971 8.283462 14.883546 6.960034 43 H 6.650943 5.945675 7.440732 14.656869 6.868662 44 H 3.262787 3.968660 4.036822 10.875012 4.124963 45 H 2.522767 4.196156 2.737598 9.113389 3.756315 46 H 5.645349 6.910586 3.002141 9.651456 6.643479 47 H 6.656421 7.875533 3.486557 10.576421 7.732459 48 H 6.074523 6.861005 4.184774 11.331409 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839254 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968062 2.521201 1.506484 2.487519 17 C 7.220860 4.774911 4.810175 3.917144 4.683963 18 C 6.668586 4.355298 4.256151 3.668869 4.359651 19 C 10.330652 8.891779 8.888701 8.909281 9.277103 20 C 7.372824 5.318770 5.261093 4.931364 5.495089 21 C 8.341302 6.338611 6.491755 6.137502 6.787094 22 C 9.212222 7.410174 7.553778 7.333966 7.902541 23 C 9.215855 7.603565 7.587474 7.528031 7.942540 24 C 8.348949 6.779919 6.569548 6.589149 6.879253 25 C 7.384735 5.594768 5.322035 5.229789 5.568155 26 C 3.218332 2.512423 1.526217 2.538104 3.003483 27 C 3.606205 3.567814 2.533173 3.629262 3.682303 28 C 4.237674 4.702579 3.806453 4.778949 4.684907 29 C 4.539508 5.064437 4.351046 5.133809 5.126046 30 C 4.231975 4.383440 3.849075 4.427620 4.658710 31 C 3.575026 3.107888 2.562991 3.125098 3.624954 32 H 3.131939 4.461795 5.200858 6.636538 7.615856 33 H 1.080476 2.854822 3.539239 4.812914 5.838338 34 H 4.375829 2.655590 1.924541 2.487724 3.075451 35 H 4.872431 2.749972 2.166467 1.092105 2.154476 36 H 8.144768 5.732895 5.869192 4.953813 5.683881 37 H 8.579297 6.487923 6.781012 6.303458 7.067057 38 H 10.039791 8.262437 8.510131 8.263331 8.882932 39 H 8.602689 7.243190 6.914267 7.064389 7.216315 40 H 6.852481 5.129408 4.619211 4.608382 4.789496 41 H 3.913662 3.807969 2.725463 3.871170 3.833157 42 H 5.362986 6.109020 5.433901 6.185452 6.093890 43 H 4.886557 5.066512 4.698362 5.102201 5.371724 44 H 2.733440 1.090361 2.190364 2.807752 4.226707 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023849 4.220626 2.781885 2.169545 1.092037 47 H 6.795306 4.715335 3.510895 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453545 2.420883 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538499 4.939357 3.764804 2.453768 2.421024 25 C 4.155893 3.756637 2.486857 3.720075 1.399873 26 C 3.866642 6.243125 5.748521 10.258707 6.749529 27 C 4.882182 7.240850 6.554880 10.498120 7.363958 28 C 6.137851 8.534725 7.908917 11.833939 8.745471 29 C 6.585747 8.991436 8.551316 12.879549 9.539208 30 C 5.874218 8.214208 7.955362 12.693980 9.079916 31 C 4.527829 6.848390 6.598259 11.451288 7.747348 32 H 6.812721 8.022369 7.120183 8.897799 7.200379 33 H 5.697672 7.608860 7.193524 11.235566 8.050068 34 H 2.452593 4.194869 3.175118 7.071897 3.772051 35 H 2.120057 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822884 2.753568 2.729235 4.584729 2.161153 38 H 6.859489 5.077102 4.648593 2.675413 3.403667 39 H 6.179939 5.875687 4.633378 2.675762 3.403989 40 H 3.778715 4.023036 2.686531 4.593561 2.150956 41 H 4.904080 7.143389 6.283374 9.740146 6.905385 42 H 7.650929 10.059242 9.629152 13.898186 10.611100 43 H 6.517839 8.773338 8.654938 13.585788 9.854570 44 H 3.356157 5.095527 4.951157 9.787922 6.059449 45 H 2.579627 3.931017 3.509179 8.029975 4.423488 46 H 2.771813 4.805732 4.202339 8.590462 5.102806 47 H 2.697410 4.501041 4.416712 9.468525 5.611705 48 H 3.440360 5.716469 5.412471 10.249633 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005827 9.042374 8.997992 7.904708 6.702558 27 C 8.678796 9.581028 9.337507 8.131718 7.056589 28 C 10.061993 10.964321 10.698001 9.472057 8.421351 29 C 10.818283 11.820299 11.680842 10.510351 9.378140 30 C 10.293812 11.396383 11.419521 10.343130 9.121281 31 C 8.937339 10.064354 10.147689 9.121943 7.867680 32 H 7.958742 8.392502 8.116762 7.367829 6.879409 33 H 9.047078 10.005572 10.068149 9.183594 8.136056 34 H 5.091475 5.978184 5.818178 4.709138 3.526679 35 H 6.793389 8.061471 8.385694 7.534679 6.162442 36 H 2.942656 4.262008 5.272422 5.281550 4.281338 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238903 9.026204 8.650750 7.392221 6.418934 42 H 11.896279 12.887147 12.719677 11.529536 10.419257 43 H 11.021478 12.176222 12.282707 11.252644 9.998052 44 H 6.996744 8.149105 8.469478 7.717625 6.493460 45 H 5.341769 6.429190 6.724721 6.024404 4.851701 46 H 6.461550 7.448709 7.319077 6.159423 4.927936 47 H 6.817037 7.974633 8.117522 7.145051 5.828666 48 H 7.844091 8.946229 8.938043 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559253 5.492097 6.269263 7.036552 7.090122 33 H 3.050282 3.544666 3.919445 3.900460 3.445954 34 H 3.196753 3.609167 4.993499 5.876990 5.634913 35 H 2.758509 4.040211 4.998744 5.055824 4.099584 36 H 7.296779 8.316046 9.604892 10.031244 9.209540 37 H 8.304546 9.118233 10.487064 11.128985 10.480184 38 H 10.013692 10.597162 11.981339 12.807194 12.337558 39 H 8.131742 8.174308 9.461579 10.592664 10.567072 40 H 5.898164 6.137400 7.480417 8.486089 8.320243 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993139 4.928731 4.988020 4.059296 45 H 3.461363 4.469107 5.690039 6.121690 5.431060 46 H 3.332399 3.678414 4.770586 5.476001 5.248160 47 H 4.010131 4.742975 5.666649 5.989811 5.425337 48 H 2.668728 3.205899 3.956612 4.270781 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983701 4.162756 0.000000 34 H 4.434742 5.026425 4.940792 0.000000 35 H 2.823939 7.125605 4.717497 3.490634 0.000000 36 H 7.846062 8.836537 8.537591 5.235117 5.212420 37 H 9.101534 8.416452 9.218536 5.621946 6.806308 38 H 10.990885 9.139004 10.837205 6.998900 8.928225 39 H 9.422370 7.415707 9.463965 4.995835 8.072156 40 H 7.124667 6.526366 7.564036 2.752200 5.623874 41 H 3.367027 5.154304 4.127950 3.169632 4.522689 42 H 3.386795 7.794871 4.662450 6.930414 6.063097 43 H 2.135611 7.882627 3.961380 6.556479 4.572289 44 H 2.821868 5.161065 2.695782 3.633811 2.562412 45 H 4.113929 4.605661 3.796524 2.540021 3.070404 46 H 4.258872 7.390187 6.180678 2.647533 3.061409 47 H 4.432543 8.586682 6.758135 3.888604 2.512408 48 H 3.076590 7.833223 5.640901 3.742595 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291901 4.957375 4.303539 0.000000 40 H 4.747522 4.298136 4.956574 2.472076 0.000000 41 H 8.219124 8.789843 10.064650 7.332326 5.455048 42 H 11.095168 12.212054 13.878550 11.571076 9.507499 43 H 9.719630 11.124162 13.085637 11.528972 9.238524 44 H 5.985597 7.000107 8.945268 8.242353 6.075995 45 H 4.836514 5.447472 7.241168 6.598960 4.561482 46 H 5.816591 6.899041 8.475638 6.380668 4.040600 47 H 5.393011 7.007440 8.908439 7.556052 5.157854 48 H 6.714289 8.125817 9.936720 8.085666 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984978 4.539075 0.000000 45 H 4.538468 7.176859 6.087653 1.771927 0.000000 46 H 3.518049 6.435853 6.082572 4.762064 4.411483 47 H 4.911871 6.909236 6.005734 4.906643 4.853123 48 H 3.563947 5.171992 4.573547 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723621685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299057466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000009 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3664 3556. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 0.000001858 0.000001155 2 9 0.000000418 0.000001832 0.000001253 3 9 -0.000001627 -0.000000577 -0.000000696 4 8 -0.000000550 -0.000000324 -0.000000178 5 7 0.000001650 -0.000000569 0.000000046 6 7 0.000001669 -0.000001125 -0.000000356 7 7 0.000002160 -0.000001328 -0.000000393 8 7 -0.000000334 0.000000336 -0.000000026 9 7 -0.000000093 -0.000002983 -0.000002058 10 6 0.000002080 -0.000001844 -0.000000660 11 6 0.000001830 -0.000000411 0.000000083 12 6 0.000000996 0.000000267 0.000000437 13 6 -0.000000056 0.000000394 0.000000231 14 6 -0.000000595 0.000001250 0.000000832 15 6 -0.000001666 0.000001375 0.000000517 16 6 -0.000000303 0.000001291 0.000000597 17 6 0.000000154 0.000001250 0.000000876 18 6 -0.000000079 0.000000477 0.000000441 19 6 -0.000000041 -0.000002679 -0.000001484 20 6 -0.000000057 -0.000000391 -0.000000125 21 6 0.000000489 -0.000000406 -0.000000002 22 6 0.000000334 -0.000001030 -0.000000644 23 6 -0.000000042 -0.000001724 -0.000001175 24 6 -0.000000597 -0.000001697 -0.000001264 25 6 -0.000000491 -0.000001005 -0.000000724 26 6 -0.000000450 0.000000679 0.000000333 27 6 -0.000000885 -0.000000097 -0.000000185 28 6 -0.000001030 0.000000014 -0.000000286 29 6 -0.000000846 0.000000802 0.000000320 30 6 -0.000000332 0.000001310 0.000000842 31 6 -0.000000011 0.000001106 0.000000743 32 1 0.000002311 -0.000002428 -0.000001062 33 1 0.000001726 -0.000000043 0.000000324 34 1 -0.000000378 -0.000000289 -0.000000432 35 1 -0.000000302 0.000001802 0.000001059 36 1 0.000000439 0.000001511 0.000001042 37 1 0.000000934 0.000000196 0.000000314 38 1 0.000000851 -0.000001090 -0.000000455 39 1 -0.000000982 -0.000002213 -0.000001677 40 1 -0.000000949 -0.000000912 -0.000000855 41 1 -0.000001089 -0.000000605 -0.000000651 42 1 -0.000001019 0.000000789 0.000000261 43 1 -0.000000069 0.000001893 0.000001148 44 1 0.000001374 0.000000941 0.000000817 45 1 0.000001262 0.000000170 0.000000414 46 1 -0.000002088 0.000000812 0.000000069 47 1 -0.000002020 0.000001922 0.000000763 48 1 -0.000001933 0.000001492 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002983 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000189 RMS 0.000000050 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= -4.55D-11 DEPred=-7.23D-12 R= 6.29D+00 Trust test= 6.29D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00041 0.00165 0.00315 0.00344 0.00637 Eigenvalues --- 0.00821 0.00875 0.01045 0.01351 0.01407 Eigenvalues --- 0.01658 0.01798 0.01869 0.01884 0.01915 Eigenvalues --- 0.02049 0.02084 0.02137 0.02158 0.02170 Eigenvalues --- 0.02194 0.02234 0.02245 0.02277 0.02375 Eigenvalues --- 0.02412 0.02423 0.02607 0.02685 0.02917 Eigenvalues --- 0.03123 0.03297 0.03725 0.04083 0.04602 Eigenvalues --- 0.04810 0.05081 0.05348 0.05423 0.05509 Eigenvalues --- 0.05800 0.05998 0.06781 0.07086 0.07596 Eigenvalues --- 0.08062 0.08507 0.08941 0.09587 0.11687 Eigenvalues --- 0.12054 0.13031 0.13205 0.13899 0.14566 Eigenvalues --- 0.14973 0.15189 0.15372 0.15543 0.15629 Eigenvalues --- 0.15833 0.15935 0.15988 0.16148 0.16363 Eigenvalues --- 0.17348 0.17483 0.19022 0.19268 0.20045 Eigenvalues --- 0.20532 0.21330 0.21644 0.22033 0.22092 Eigenvalues --- 0.22832 0.23061 0.23500 0.24077 0.24140 Eigenvalues --- 0.24293 0.25039 0.25324 0.26558 0.26898 Eigenvalues --- 0.27707 0.28213 0.29388 0.29976 0.30570 Eigenvalues --- 0.31007 0.32213 0.33023 0.33834 0.34071 Eigenvalues --- 0.34274 0.34471 0.34718 0.35188 0.35271 Eigenvalues --- 0.35399 0.35485 0.35511 0.35634 0.35684 Eigenvalues --- 0.35724 0.35856 0.36050 0.36093 0.36770 Eigenvalues --- 0.37625 0.37845 0.38664 0.40234 0.40461 Eigenvalues --- 0.41438 0.42776 0.43324 0.43920 0.44400 Eigenvalues --- 0.45315 0.45702 0.46469 0.46544 0.47782 Eigenvalues --- 0.48244 0.49047 0.49709 0.50404 0.51498 Eigenvalues --- 0.51833 0.53084 0.54724 0.55748 0.59156 Eigenvalues --- 0.59936 0.65503 1.27703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-1.47514092D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53800 0.20798 0.23608 -0.00382 0.02176 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06782 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.06624 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00712 0.00000 0.00000 0.00000 0.00000 1.00713 D55 3.10357 0.00000 0.00000 0.00000 0.00000 3.10357 D56 -1.08915 0.00000 0.00000 0.00000 0.00000 -1.08915 D57 -1.13147 0.00000 0.00000 0.00000 0.00000 -1.13146 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05545 D60 3.08509 0.00000 0.00000 0.00000 0.00000 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 0.00000 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78753 0.00000 0.00000 0.00000 0.00000 -0.78753 D65 -1.76454 0.00000 0.00000 0.00000 0.00000 -1.76454 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84756 0.00000 0.00000 0.00000 0.00000 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00000 0.00000 2.83193 D74 -0.30744 0.00000 0.00000 0.00000 0.00001 -0.30743 D75 -0.32085 0.00000 0.00000 0.00000 0.00000 -0.32084 D76 2.82298 0.00000 0.00000 0.00000 0.00001 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.671102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927857 6.677461 2 9 0 -2.006631 10.812449 2.835600 3 9 0 2.412507 9.468884 0.000283 4 8 0 1.072993 8.393395 4.471686 5 7 0 1.117135 11.170057 5.084227 6 7 0 2.152185 10.906945 5.913886 7 7 0 2.698827 12.551850 4.461756 8 7 0 -0.511450 7.358167 6.486301 9 7 0 3.789855 4.281559 11.978328 10 6 0 3.071488 11.760104 5.502110 11 6 0 1.463185 12.146040 4.227229 12 6 0 -0.104859 10.396225 5.145461 13 6 0 -0.064427 9.169051 4.193658 14 6 0 -1.365218 8.319591 4.372330 15 6 0 -1.373918 7.104411 3.433674 16 6 0 -1.499466 7.859422 5.800517 17 6 0 -2.209282 7.235695 8.040673 18 6 0 -0.890994 7.007045 7.765401 19 6 0 2.997838 4.743922 11.268242 20 6 0 0.109624 6.428801 8.681403 21 6 0 -0.108402 6.398276 10.064245 22 6 0 0.832828 5.843367 10.916333 23 6 0 2.017463 5.315875 10.389505 24 6 0 2.251182 5.348593 9.010399 25 6 0 1.300481 5.902330 8.167271 26 6 0 0.062706 9.652299 2.751561 27 6 0 1.188249 9.325194 1.997437 28 6 0 1.313652 9.799299 0.701843 29 6 0 0.353464 10.599916 0.105922 30 6 0 -0.775094 10.932392 0.846875 31 6 0 -0.898898 10.457696 2.141349 32 1 0 4.042806 11.817552 5.972707 33 1 0 0.793163 12.525545 3.469287 34 1 0 0.904152 7.946044 5.320585 35 1 0 -2.219747 8.957263 4.136011 36 1 0 -2.757808 7.022107 8.945895 37 1 0 -1.011538 6.825414 10.485918 38 1 0 0.658259 5.825213 11.985888 39 1 0 3.169833 4.940023 8.605224 40 1 0 1.475243 5.923953 7.098106 41 1 0 1.961445 8.705069 2.430503 42 1 0 0.486034 10.953350 -0.909335 43 1 0 -1.558325 11.555701 0.432438 44 1 0 -0.946319 11.045121 4.900989 45 1 0 -0.210031 10.061579 6.177803 46 1 0 -0.494869 6.482314 3.614814 47 1 0 -2.270634 6.503217 3.600054 48 1 0 -1.365142 7.426834 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649053 4.244136 4.790034 0.000000 5 N 5.471991 3.865504 5.515294 2.843766 0.000000 6 N 5.994161 5.174991 6.091510 3.092334 1.352365 7 N 7.660710 5.273636 5.430598 4.464995 2.190564 8 N 2.553175 5.243592 7.421124 2.764206 4.375912 9 N 9.348824 12.642835 13.125510 8.979878 10.105616 10 C 7.269417 5.813400 5.996169 4.048516 2.083813 11 C 6.607075 3.969221 5.092686 3.780787 1.344149 12 C 4.096422 3.020835 5.802582 2.419222 1.447700 13 C 4.035569 2.883962 4.879498 1.404516 2.488620 14 C 2.848938 2.997882 5.891255 2.441351 3.846301 15 C 3.717705 3.808880 5.631690 2.954036 5.045706 16 C 1.733226 4.215248 7.178901 2.944226 4.280184 17 C 1.717993 6.318784 9.539180 4.985105 5.940104 18 C 2.539595 6.326824 8.790383 4.077717 5.343403 19 C 8.191564 11.531747 12.232530 7.950903 9.114510 20 C 3.986055 7.607123 9.481941 4.744409 6.036080 21 C 4.704284 8.679950 10.819749 6.054165 7.005171 22 C 6.078599 9.902149 11.610336 6.934969 7.903665 23 C 6.760585 10.171881 11.195512 6.736745 7.951605 24 C 6.292507 9.279593 9.908835 5.590963 7.112689 25 C 4.975486 7.966993 8.980902 4.462567 6.106367 26 C 5.265277 2.373851 3.622808 2.358888 2.976028 27 C 6.429402 3.622389 2.346930 2.646401 3.596783 28 C 7.599785 4.074760 1.344933 4.030657 4.595964 29 C 7.843673 3.614742 2.351606 4.944325 5.068705 30 C 6.923991 2.342241 3.608237 4.795955 4.646737 31 C 5.600113 1.354588 4.065380 3.685127 3.637633 32 H 8.070169 6.888204 6.621477 4.774693 3.125411 33 H 6.765015 3.342919 4.898923 4.261194 2.133151 34 H 4.126560 4.781641 5.735834 0.974299 3.239674 35 H 2.848933 2.275566 6.230873 3.357494 4.114651 36 H 2.453863 7.229569 10.618044 6.047645 6.865359 37 H 4.432328 8.684125 11.342864 6.555518 7.251582 38 H 6.777279 10.756484 12.649445 7.951780 8.741330 39 H 7.114967 9.724698 9.753417 5.780022 7.444751 40 H 4.914969 7.361373 7.988999 3.627401 5.630770 41 H 6.571628 4.511184 2.587052 2.247869 3.719043 42 H 8.877843 4.500863 2.596602 5.987761 6.030591 43 H 7.363394 2.555110 4.506558 5.765374 5.380143 44 H 4.130582 2.333288 6.146801 3.360591 2.075338 45 H 3.542149 3.868062 6.737265 2.709211 2.045972 46 H 4.208275 4.652168 5.516998 2.616229 5.170364 47 H 3.467233 4.384470 6.609489 3.938573 5.954758 48 H 4.613247 3.474531 4.914454 3.348391 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473973 6.432652 0.000000 9 N 9.129905 11.228843 7.624245 0.000000 10 C 1.320060 1.359438 5.760480 9.918977 0.000000 11 C 2.203382 1.321551 5.650337 11.284635 2.088278 12 C 2.438352 3.602059 3.345589 9.962229 3.475132 13 C 3.300429 4.376161 2.955561 9.967154 4.273121 14 C 4.630650 5.868260 2.474293 10.036518 5.726945 15 C 5.748402 6.878866 3.182260 10.375171 6.761327 16 C 4.757605 6.437144 1.302971 8.885009 6.016476 17 C 6.084710 8.072155 2.305148 7.760264 7.402777 18 C 5.281881 7.385510 1.379651 6.862024 6.589031 19 C 8.207747 10.362500 6.482001 1.159868 9.081879 20 C 5.646678 7.874079 2.463316 5.387436 6.877742 21 C 6.531756 8.782648 3.726329 4.831212 7.724894 22 C 7.239130 9.494591 4.871025 3.508716 8.326655 23 C 7.163056 9.378795 5.079504 2.595292 8.156328 24 C 6.363448 8.530970 4.247540 3.509228 7.354487 25 C 5.554216 7.739659 2.868487 4.831981 6.674808 26 C 3.992539 4.275664 4.420518 11.307950 4.589241 27 C 4.332399 4.331976 5.187299 11.481498 4.664558 28 C 5.394016 4.861295 6.538354 12.795943 5.475153 29 C 6.087866 5.318276 7.208762 13.881082 6.152441 30 C 5.851855 5.268599 6.681895 13.747057 6.095285 31 C 4.872675 4.765857 5.351243 12.525783 5.362363 32 H 2.099312 2.151382 6.394618 9.639640 1.080842 33 H 3.231543 2.148777 6.124229 12.220771 3.147861 34 H 3.267496 5.017160 1.925727 8.129039 4.390598 35 H 5.106456 6.100781 3.316512 10.930667 6.141605 36 H 6.956513 8.969974 3.347934 7.718689 8.263714 37 H 6.897210 9.102165 4.065814 5.634880 8.115455 38 H 8.057607 10.296802 5.827832 3.491392 9.115152 39 H 6.624430 8.679291 4.887648 3.492253 7.493498 40 H 5.166318 7.237163 2.525515 5.645481 6.257465 41 H 4.125361 4.412193 4.937495 10.680426 4.472159 42 H 7.023857 6.024970 8.283463 14.883545 6.960032 43 H 6.650943 5.945675 7.440732 14.656867 6.868661 44 H 3.262788 3.968658 4.036825 10.875011 4.124963 45 H 2.522768 4.196156 2.737601 9.113387 3.756316 46 H 5.645351 6.910591 3.002138 9.651454 6.643482 47 H 6.656423 7.875534 3.486558 10.576425 7.732461 48 H 6.074520 6.861004 4.184773 11.331406 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760528 2.549245 1.563830 0.000000 15 C 5.839255 3.921322 2.560289 1.535517 0.000000 16 C 5.443126 2.968063 2.521202 1.506484 2.487519 17 C 7.220862 4.774914 4.810176 3.917144 4.683963 18 C 6.668590 4.355300 4.256153 3.668869 4.359651 19 C 10.330652 8.891777 8.888699 8.909280 9.277102 20 C 7.372829 5.318772 5.261094 4.931364 5.495089 21 C 8.341309 6.338616 6.491758 6.137503 6.787093 22 C 9.212228 7.410178 7.553780 7.333966 7.902540 23 C 9.215857 7.603565 7.587474 7.528030 7.942539 24 C 8.348949 6.779916 6.569546 6.589147 6.879252 25 C 7.384735 5.594766 5.322033 5.229787 5.568155 26 C 3.218335 2.512422 1.526216 2.538104 3.003481 27 C 3.606207 3.567813 2.533172 3.629262 3.682303 28 C 4.237676 4.702577 3.806453 4.778949 4.684907 29 C 4.539509 5.064435 4.351045 5.133808 5.126045 30 C 4.231976 4.383438 3.849074 4.427619 4.658708 31 C 3.575028 3.107887 2.562990 3.125096 3.624951 32 H 3.131939 4.461796 5.200859 6.636540 7.615857 33 H 1.080476 2.854822 3.539241 4.812915 5.838340 34 H 4.375832 2.655590 1.924540 2.487723 3.075449 35 H 4.872432 2.749973 2.166467 1.092105 2.154476 36 H 8.144770 5.732897 5.869193 4.953813 5.683881 37 H 8.579306 6.487930 6.781016 6.303460 7.067057 38 H 10.039799 8.262442 8.510134 8.263331 8.882931 39 H 8.602684 7.243184 6.914263 7.064386 7.216313 40 H 6.852478 5.129402 4.619206 4.608379 4.789495 41 H 3.913664 3.807968 2.725464 3.871172 3.833159 42 H 5.362986 6.109018 5.433900 6.185452 6.093889 43 H 4.886558 5.066511 4.698361 5.102200 5.371722 44 H 2.733438 1.090362 2.190363 2.807753 4.226707 45 H 3.308982 1.090311 2.180513 2.762012 4.198776 46 H 6.023854 4.220627 2.781887 2.169544 1.092036 47 H 6.795307 4.715335 3.510895 2.171498 1.092344 48 H 5.800462 4.242356 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716926 3.034768 2.503544 3.719573 1.400258 22 C 5.972910 4.411625 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538499 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243125 5.748522 10.258705 6.749530 27 C 4.882183 7.240851 6.554882 10.498118 7.363960 28 C 6.137852 8.534726 7.908919 11.833939 8.745473 29 C 6.585747 8.991436 8.551317 12.879548 9.539209 30 C 5.874217 8.214207 7.955362 12.693977 9.079916 31 C 4.527827 6.848388 6.598259 11.451285 7.747348 32 H 6.812725 8.022375 7.120190 8.897802 7.200388 33 H 5.697674 7.608861 7.193527 11.235566 8.050072 34 H 2.452594 4.194872 3.175122 7.071897 3.772055 35 H 2.120057 4.267352 4.329136 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822886 2.753569 2.729236 4.584729 2.161153 38 H 6.859490 5.077103 4.648593 2.675414 3.403666 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778713 4.023037 2.686530 4.593561 2.150956 41 H 4.904082 7.143391 6.283378 9.740145 6.905388 42 H 7.650929 10.059241 9.629153 13.898185 10.611102 43 H 6.517837 8.773336 8.654938 13.585786 9.854570 44 H 3.356159 5.095530 4.951160 9.787921 6.059452 45 H 2.579628 3.931019 3.509182 8.029973 4.423490 46 H 2.771811 4.805729 4.202337 8.590459 5.102803 47 H 2.697411 4.501043 4.416714 9.468528 5.611708 48 H 3.440360 5.716469 5.412471 10.249631 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042375 8.997991 7.904705 6.702557 27 C 8.678799 9.581030 9.337507 8.131717 7.056588 28 C 10.061996 10.964323 10.698001 9.472056 8.421350 29 C 10.818286 11.820301 11.680842 10.510349 9.378139 30 C 10.293814 11.396384 11.419519 10.343127 9.121279 31 C 8.937341 10.064355 10.147687 9.121940 7.867678 32 H 7.958754 8.392513 8.116768 7.367830 6.879411 33 H 9.047084 10.005577 10.068151 9.183593 8.136055 34 H 5.091480 5.978188 5.818179 4.709137 3.526679 35 H 6.793391 8.061472 8.385693 7.534678 6.162441 36 H 2.942657 4.262010 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238907 9.026208 8.650751 7.392220 6.418935 42 H 11.896282 12.887149 12.719677 11.529535 10.419256 43 H 11.021480 12.176223 12.282706 11.252641 9.998050 44 H 6.996749 8.149109 8.469479 7.717623 6.493459 45 H 5.341775 6.429194 6.724721 6.024401 4.851699 46 H 6.461547 7.448706 7.319074 6.159420 4.927933 47 H 6.817039 7.974635 8.117524 7.145054 5.828670 48 H 7.844090 8.946228 8.938040 7.824652 6.542576 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559253 5.492095 6.269260 7.036550 7.090121 33 H 3.050286 3.544669 3.919448 3.900463 3.445956 34 H 3.196752 3.609165 4.993497 5.876989 5.634911 35 H 2.758508 4.040211 4.998743 5.055822 4.099581 36 H 7.296779 8.316047 9.604893 10.031244 9.209539 37 H 8.304550 9.118238 10.487069 11.128989 10.480186 38 H 10.013694 10.597165 11.981343 12.807196 12.337560 39 H 8.131738 8.174304 9.461575 10.592660 10.567067 40 H 5.898160 6.137396 7.480415 8.486086 8.320239 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928729 4.988017 4.059293 45 H 3.461362 4.469105 5.690038 6.121688 5.431059 46 H 3.332401 3.678418 4.770590 5.476005 5.248162 47 H 4.010129 4.742975 5.666647 5.989808 5.425332 48 H 2.668725 3.205895 3.956609 4.270779 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399136 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434741 5.026428 4.940795 0.000000 35 H 2.823936 7.125606 4.717498 3.490634 0.000000 36 H 7.846060 8.836543 8.537591 5.235120 5.212420 37 H 9.101537 8.416466 9.218543 5.621952 6.806311 38 H 10.990886 9.139017 10.837211 6.998904 8.928227 39 H 9.422365 7.415702 9.463961 4.995831 8.072153 40 H 7.124662 6.526363 7.564032 2.752196 5.623872 41 H 3.367027 5.154302 4.127953 3.169631 4.522690 42 H 3.386796 7.794868 4.662452 6.930412 6.063096 43 H 2.135611 7.882626 3.961382 6.556477 4.572286 44 H 2.821866 5.161065 2.695779 3.633812 2.562413 45 H 4.113928 4.605662 3.796523 2.540023 3.070405 46 H 4.258873 7.390190 6.180683 2.647531 3.061409 47 H 4.432538 8.586685 6.758136 3.888604 2.512406 48 H 3.076588 7.833220 5.640902 3.742591 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726905 2.457343 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789849 10.064654 7.332323 5.455046 42 H 11.095168 12.212058 13.878553 11.571073 9.507497 43 H 9.719628 11.124164 13.085639 11.528968 9.238520 44 H 5.985599 7.000115 8.945273 8.242348 6.075990 45 H 4.836517 5.447479 7.241173 6.598954 4.561476 46 H 5.816588 6.899039 8.475634 6.380666 4.040598 47 H 5.393014 7.007442 8.908440 7.556055 5.157859 48 H 6.714290 8.125818 9.936719 8.085662 5.700150 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475962 5.984975 4.539073 0.000000 45 H 4.538467 7.176858 6.087652 1.771928 0.000000 46 H 3.518054 6.435857 6.082573 4.762065 4.411483 47 H 4.911873 6.909233 6.005728 4.906642 4.853124 48 H 3.563944 5.171990 4.573546 4.424020 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722372824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297808673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3660 3472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000001912 0.000001251 2 9 0.000000349 0.000001860 0.000001226 3 9 -0.000001660 -0.000000597 -0.000000688 4 8 -0.000000608 -0.000000410 0.000000015 5 7 0.000001659 -0.000000439 0.000000190 6 7 0.000001555 -0.000001288 -0.000000475 7 7 0.000002150 -0.000001206 -0.000000500 8 7 -0.000000166 0.000000559 0.000000050 9 7 0.000000105 -0.000003180 -0.000001990 10 6 0.000001998 -0.000001815 -0.000000585 11 6 0.000001805 -0.000000705 -0.000000083 12 6 0.000001120 0.000000481 0.000000534 13 6 -0.000000110 0.000000376 0.000000209 14 6 -0.000000632 0.000001391 0.000000568 15 6 -0.000001827 0.000001262 0.000000450 16 6 -0.000000166 0.000001051 0.000000757 17 6 0.000000239 0.000001312 0.000000916 18 6 -0.000000081 0.000000406 0.000000135 19 6 -0.000000432 -0.000002445 -0.000001505 20 6 -0.000000074 -0.000000279 -0.000000270 21 6 0.000000428 -0.000000367 -0.000000137 22 6 0.000000495 -0.000000987 -0.000000445 23 6 0.000000114 -0.000001757 -0.000001163 24 6 -0.000000596 -0.000001763 -0.000001236 25 6 -0.000000577 -0.000000896 -0.000000800 26 6 -0.000000334 0.000000676 0.000000180 27 6 -0.000000930 -0.000000028 -0.000000252 28 6 -0.000000972 0.000000061 -0.000000294 29 6 -0.000000876 0.000000741 0.000000346 30 6 -0.000000367 0.000001344 0.000000795 31 6 0.000000010 0.000001304 0.000000596 32 1 0.000002305 -0.000002444 -0.000001014 33 1 0.000001783 -0.000000025 0.000000376 34 1 -0.000000303 -0.000000382 -0.000000264 35 1 -0.000000191 0.000001764 0.000001158 36 1 0.000000416 0.000001491 0.000001028 37 1 0.000000979 0.000000148 0.000000289 38 1 0.000000919 -0.000001091 -0.000000513 39 1 -0.000001024 -0.000002276 -0.000001639 40 1 -0.000001018 -0.000000992 -0.000000796 41 1 -0.000001098 -0.000000628 -0.000000625 42 1 -0.000001002 0.000000784 0.000000265 43 1 -0.000000084 0.000001884 0.000001182 44 1 0.000001396 0.000000788 0.000000947 45 1 0.000001211 0.000000220 0.000000395 46 1 -0.000001963 0.000000749 0.000000052 47 1 -0.000001991 0.000001932 0.000000774 48 1 -0.000001942 0.000001503 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000334 RMS 0.000000075 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= 8.32D-11 DEPred=-2.67D-12 R=-3.12D+01 Trust test=-3.12D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00118 0.00160 0.00230 0.00640 Eigenvalues --- 0.00703 0.00794 0.00835 0.01055 0.01170 Eigenvalues --- 0.01466 0.01631 0.01785 0.01892 0.01903 Eigenvalues --- 0.02028 0.02053 0.02118 0.02161 0.02177 Eigenvalues --- 0.02185 0.02213 0.02258 0.02269 0.02340 Eigenvalues --- 0.02358 0.02422 0.02459 0.02642 0.02890 Eigenvalues --- 0.02940 0.03426 0.03498 0.03893 0.04127 Eigenvalues --- 0.04444 0.04701 0.04808 0.05180 0.05503 Eigenvalues --- 0.05576 0.05939 0.06175 0.06669 0.07403 Eigenvalues --- 0.08031 0.08192 0.08322 0.09202 0.10645 Eigenvalues --- 0.11827 0.12675 0.12958 0.13479 0.14353 Eigenvalues --- 0.14536 0.14919 0.15130 0.15372 0.15483 Eigenvalues --- 0.15817 0.15881 0.15918 0.16153 0.16828 Eigenvalues --- 0.17025 0.17506 0.17761 0.18712 0.19291 Eigenvalues --- 0.20148 0.20479 0.21640 0.21906 0.22226 Eigenvalues --- 0.22453 0.22968 0.23333 0.23646 0.24082 Eigenvalues --- 0.24344 0.24613 0.25211 0.25747 0.26616 Eigenvalues --- 0.26849 0.27891 0.28237 0.28816 0.30203 Eigenvalues --- 0.30690 0.31655 0.31826 0.33139 0.33661 Eigenvalues --- 0.34179 0.34333 0.34506 0.34916 0.35062 Eigenvalues --- 0.35192 0.35370 0.35492 0.35538 0.35585 Eigenvalues --- 0.35615 0.35715 0.35796 0.35978 0.36338 Eigenvalues --- 0.37115 0.37221 0.38137 0.39013 0.40436 Eigenvalues --- 0.40624 0.41760 0.42749 0.43118 0.43307 Eigenvalues --- 0.44947 0.45467 0.45709 0.47137 0.47414 Eigenvalues --- 0.47691 0.48395 0.48696 0.49650 0.50177 Eigenvalues --- 0.51179 0.52492 0.53294 0.55015 0.58544 Eigenvalues --- 0.59640 0.63111 1.26974 Eigenvalue 1 is 3.24D-10 Eigenvector: D35 D38 D33 D14 D34 1 -0.29062 -0.26812 -0.26243 -0.24579 -0.24402 D36 D32 D37 D16 D30 1 -0.23994 -0.22648 -0.22153 -0.20411 -0.19830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-2.98853078D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18621 0.17200 0.13177 0.50797 0.00205 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.874639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927856 6.677460 2 9 0 -2.006632 10.812449 2.835597 3 9 0 2.412502 9.468876 0.000277 4 8 0 1.072994 8.393401 4.471689 5 7 0 1.117133 11.170058 5.084231 6 7 0 2.152176 10.906949 5.913900 7 7 0 2.698833 12.551845 4.461764 8 7 0 -0.511448 7.358172 6.486301 9 7 0 3.789852 4.281546 11.978323 10 6 0 3.071483 11.760104 5.502126 11 6 0 1.463191 12.146035 4.227229 12 6 0 -0.104863 10.396229 5.145460 13 6 0 -0.064427 9.169054 4.193658 14 6 0 -1.365217 8.319592 4.372330 15 6 0 -1.373916 7.104411 3.433675 16 6 0 -1.499465 7.859425 5.800516 17 6 0 -2.209280 7.235698 8.040673 18 6 0 -0.890991 7.007049 7.765402 19 6 0 2.997835 4.743914 11.268240 20 6 0 0.109627 6.428806 8.681402 21 6 0 -0.108399 6.398278 10.064245 22 6 0 0.832831 5.843368 10.916332 23 6 0 2.017464 5.315874 10.389504 24 6 0 2.251183 5.348593 9.010397 25 6 0 1.300484 5.902335 8.167270 26 6 0 0.062705 9.652300 2.751559 27 6 0 1.188247 9.325193 1.997435 28 6 0 1.313648 9.799294 0.701839 29 6 0 0.353461 10.599911 0.105918 30 6 0 -0.775096 10.932389 0.846872 31 6 0 -0.898898 10.457696 2.141347 32 1 0 4.042798 11.817552 5.972730 33 1 0 0.793176 12.525538 3.469281 34 1 0 0.904154 7.946051 5.320588 35 1 0 -2.219747 8.957264 4.136010 36 1 0 -2.757806 7.022110 8.945895 37 1 0 -1.011535 6.825417 10.485918 38 1 0 0.658261 5.825212 11.985887 39 1 0 3.169833 4.940022 8.605222 40 1 0 1.475246 5.923958 7.098106 41 1 0 1.961443 8.705067 2.430500 42 1 0 0.486029 10.953343 -0.909340 43 1 0 -1.558328 11.555697 0.432434 44 1 0 -0.946321 11.045125 4.900982 45 1 0 -0.210041 10.061584 6.177801 46 1 0 -0.494866 6.482316 3.614815 47 1 0 -2.270630 6.503215 3.600056 48 1 0 -1.365141 7.426833 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649052 4.244136 4.790037 0.000000 5 N 5.471988 3.865507 5.515305 2.843762 0.000000 6 N 5.994153 5.174994 6.091531 3.092334 1.352365 7 N 7.660708 5.273644 5.430612 4.464986 2.190565 8 N 2.553175 5.243591 7.421123 2.764203 4.375906 9 N 9.348824 12.642839 13.125512 8.979879 10.105619 10 C 7.269410 5.813405 5.996192 4.048512 2.083813 11 C 6.607076 3.969227 5.092690 3.780777 1.344150 12 C 4.096422 3.020833 5.802586 2.419221 1.447699 13 C 4.035570 2.883962 4.879499 1.404516 2.488619 14 C 2.848938 2.997882 5.891253 2.441351 3.846300 15 C 3.717704 3.808881 5.631685 2.954037 5.045706 16 C 1.733226 4.215248 7.178899 2.944225 4.280180 17 C 1.717993 6.318785 9.539178 4.985103 5.940098 18 C 2.539594 6.326824 8.790382 4.077714 5.343397 19 C 8.191563 11.531751 12.232533 7.950904 9.114513 20 C 3.986055 7.607123 9.481940 4.744407 6.036074 21 C 4.704284 8.679951 10.819748 6.054163 7.005166 22 C 6.078599 9.902151 11.610336 6.934967 7.903661 23 C 6.760585 10.171883 11.195513 6.736745 7.951603 24 C 6.292507 9.279595 9.908835 5.590962 7.112687 25 C 4.975485 7.966993 8.980900 4.462564 6.106362 26 C 5.265278 2.373851 3.622808 2.358889 2.976031 27 C 6.429402 3.622389 2.346930 2.646404 3.596789 28 C 7.599784 4.074760 1.344933 4.030660 4.595973 29 C 7.843673 3.614742 2.351606 4.944327 5.068714 30 C 6.923991 2.342241 3.608237 4.795957 4.646744 31 C 5.600114 1.354588 4.065380 3.685128 3.637637 32 H 8.070160 6.888210 6.621505 4.774690 3.125411 33 H 6.765020 3.342926 4.898916 4.261182 2.133151 34 H 4.126559 4.781642 5.735836 0.974299 3.239668 35 H 2.848933 2.275567 6.230871 3.357494 4.114650 36 H 2.453863 7.229570 10.618042 6.047643 6.865354 37 H 4.432329 8.684126 11.342864 6.555515 7.251576 38 H 6.777279 10.756486 12.649446 7.951778 8.741327 39 H 7.114966 9.724699 9.753417 5.780022 7.444751 40 H 4.914968 7.361372 7.988996 3.627398 5.630764 41 H 6.571627 4.511185 2.587053 2.247872 3.719049 42 H 8.877842 4.500863 2.596602 5.987763 6.030601 43 H 7.363395 2.555110 4.506558 5.765375 5.380150 44 H 4.130587 2.333284 6.146801 3.360590 2.075338 45 H 3.542143 3.868057 6.737272 2.709212 2.045972 46 H 4.208274 4.652169 5.516993 2.616230 5.170362 47 H 3.467232 4.384472 6.609484 3.938575 5.954758 48 H 4.613246 3.474532 4.914448 3.348394 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473964 6.432643 0.000000 9 N 9.129906 11.228839 7.624245 0.000000 10 C 1.320060 1.359439 5.760469 9.918973 0.000000 11 C 2.203381 1.321552 5.650331 11.284635 2.088278 12 C 2.438351 3.602059 3.345587 9.962237 3.475131 13 C 3.300431 4.376158 2.955560 9.967157 4.273121 14 C 4.630649 5.868259 2.474293 10.036518 5.726943 15 C 5.748403 6.878865 3.182259 10.375166 6.761327 16 C 4.757598 6.437140 1.302971 8.885009 6.016469 17 C 6.084698 8.072149 2.305148 7.760263 7.402766 18 C 5.281870 7.385501 1.379652 6.862024 6.589018 19 C 8.207746 10.362495 6.482002 1.159868 9.081873 20 C 5.646667 7.874067 2.463316 5.387436 6.877727 21 C 6.531744 8.782638 3.726329 4.831212 7.724879 22 C 7.239120 9.494581 4.871025 3.508716 8.326642 23 C 7.163051 9.378786 5.079505 2.595292 8.156318 24 C 6.363444 8.530961 4.247541 3.509227 7.354478 25 C 5.554208 7.739647 2.868487 4.831980 6.674796 26 C 3.992546 4.275666 4.420517 11.307952 4.589248 27 C 4.332414 4.331982 5.187298 11.481500 4.664572 28 C 5.394034 4.861306 6.538353 12.795945 5.475172 29 C 6.087881 5.318290 7.208761 13.881085 6.152459 30 C 5.851866 5.268611 6.681894 13.747061 6.095299 31 C 4.872682 4.765864 5.351242 12.525786 5.362371 32 H 2.099312 2.151382 6.394606 9.639633 1.080843 33 H 3.231543 2.148777 6.124224 12.220772 3.147861 34 H 3.267490 5.017149 1.925725 8.129039 4.390589 35 H 5.106454 6.100783 3.316511 10.930667 6.141604 36 H 6.956500 8.969967 3.347934 7.718687 8.263701 37 H 6.897196 9.102155 4.065814 5.634880 8.115439 38 H 8.057597 10.296793 5.827832 3.491394 9.115138 39 H 6.624430 8.679282 4.887649 3.492252 7.493491 40 H 5.166312 7.237150 2.525515 5.645480 6.257453 41 H 4.125377 4.412196 4.937493 10.680428 4.472172 42 H 7.023873 6.024987 8.283461 14.883547 6.960052 43 H 6.650952 5.945689 7.440731 14.656870 6.868675 44 H 3.262786 3.968660 4.036827 10.875021 4.124962 45 H 2.522767 4.196156 2.737600 9.113399 3.756316 46 H 5.645351 6.910586 3.002137 9.651448 6.643480 47 H 6.656422 7.875533 3.486557 10.576418 7.732459 48 H 6.074524 6.861005 4.184772 11.331402 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760527 2.549244 1.563830 0.000000 15 C 5.839253 3.921322 2.560290 1.535517 0.000000 16 C 5.443123 2.968061 2.521201 1.506484 2.487518 17 C 7.220859 4.774913 4.810176 3.917144 4.683963 18 C 6.668584 4.355300 4.256152 3.668869 4.359650 19 C 10.330651 8.891784 8.888702 8.909280 9.277099 20 C 7.372822 5.318772 5.261094 4.931363 5.495087 21 C 8.341304 6.338617 6.491758 6.137503 6.787092 22 C 9.212223 7.410180 7.553781 7.333966 7.902538 23 C 9.215853 7.603570 7.587475 7.528030 7.942536 24 C 8.348943 6.779920 6.569547 6.589147 6.879249 25 C 7.384727 5.594767 5.322033 5.229787 5.568153 26 C 3.218334 2.512422 1.526217 2.538104 3.003482 27 C 3.606207 3.567816 2.533173 3.629262 3.682301 28 C 4.237680 4.702581 3.806454 4.778948 4.684904 29 C 4.539516 5.064437 4.351046 5.133807 5.126043 30 C 4.231983 4.383439 3.849075 4.427619 4.658707 31 C 3.575033 3.107888 2.562991 3.125096 3.624952 32 H 3.131939 4.461796 5.200860 6.636538 7.615858 33 H 1.080476 2.854822 3.539236 4.812914 5.838336 34 H 4.375822 2.655589 1.924541 2.487725 3.075452 35 H 4.872434 2.749972 2.166467 1.092105 2.154476 36 H 8.144767 5.732896 5.869192 4.953813 5.683880 37 H 8.579302 6.487930 6.781016 6.303460 7.067056 38 H 10.039795 8.262445 8.510135 8.263332 8.882929 39 H 8.602678 7.243189 6.914264 7.064386 7.216310 40 H 6.852468 5.129403 4.619205 4.608378 4.789493 41 H 3.913662 3.807972 2.725465 3.871171 3.833155 42 H 5.362994 6.109021 5.433901 6.185450 6.093887 43 H 4.886567 5.066511 4.698362 5.102200 5.371722 44 H 2.733440 1.090361 2.190363 2.807753 4.226708 45 H 3.308984 1.090311 2.180513 2.762009 4.198774 46 H 6.023848 4.220626 2.781887 2.169545 1.092036 47 H 6.795306 4.715334 3.510896 2.171498 1.092344 48 H 5.800461 4.242356 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227568 0.000000 21 C 4.716927 3.034768 2.503544 3.719572 1.400258 22 C 5.972910 4.411625 3.775457 2.453545 2.420882 23 C 6.316427 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243125 5.748522 10.258708 6.749530 27 C 4.882182 7.240850 6.554881 10.498121 7.363960 28 C 6.137850 8.534726 7.908918 11.833941 8.745472 29 C 6.585746 8.991436 8.551316 12.879551 9.539209 30 C 5.874216 8.214207 7.955362 12.693981 9.079916 31 C 4.527827 6.848389 6.598259 11.451289 7.747348 32 H 6.812717 8.022360 7.120175 8.897794 7.200370 33 H 5.697673 7.608862 7.193525 11.235566 8.050068 34 H 2.452594 4.194870 3.175120 7.071898 3.772052 35 H 2.120056 4.267352 4.329136 9.790004 5.699094 36 H 3.489689 1.079781 2.208798 6.611419 2.940092 37 H 4.822886 2.753569 2.729236 4.584728 2.161153 38 H 6.859491 5.077103 4.648593 2.675413 3.403666 39 H 6.179938 5.875687 4.633378 2.675763 3.403989 40 H 3.778713 4.023037 2.686531 4.593561 2.150957 41 H 4.904080 7.143390 6.283377 9.740148 6.905387 42 H 7.650927 10.059241 9.629152 13.898188 10.611101 43 H 6.517837 8.773336 8.654938 13.585790 9.854570 44 H 3.356161 5.095534 4.951164 9.787931 6.059456 45 H 2.579624 3.931015 3.509181 8.029984 4.423492 46 H 2.771811 4.805728 4.202336 8.590454 5.102801 47 H 2.697411 4.501042 4.416713 9.468522 5.611706 48 H 3.440360 5.716469 5.412471 10.249628 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042376 8.997992 7.904706 6.702556 27 C 8.678799 9.581031 9.337508 8.131717 7.056587 28 C 10.061996 10.964324 10.698002 9.472056 8.421349 29 C 10.818286 11.820302 11.680843 10.510349 9.378138 30 C 10.293815 11.396385 11.419521 10.343128 9.121278 31 C 8.937342 10.064357 10.147689 9.121941 7.867678 32 H 7.958735 8.392495 8.116754 7.367818 6.879396 33 H 9.047082 10.005575 10.068149 9.183588 8.136048 34 H 5.091478 5.978186 5.818178 4.709137 3.526677 35 H 6.793392 8.061473 8.385694 7.534678 6.162441 36 H 2.942657 4.262009 5.272423 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147629 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238907 9.026208 8.650752 7.392220 6.418933 42 H 11.896282 12.887150 12.719679 11.529535 10.419255 43 H 11.021481 12.176224 12.282708 11.252642 9.998049 44 H 6.996755 8.149116 8.469487 7.717629 6.493463 45 H 5.341777 6.429199 6.724729 6.024409 4.851703 46 H 6.461545 7.448703 7.319070 6.159417 4.927930 47 H 6.817037 7.974632 8.117520 7.145050 5.828667 48 H 7.844089 8.946226 8.938038 7.824649 6.542574 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559261 5.492111 6.269283 7.036571 7.090136 33 H 3.050279 3.544660 3.919442 3.900461 3.445958 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758508 4.040210 4.998742 5.055821 4.099581 36 H 7.296779 8.316046 9.604892 10.031243 9.209539 37 H 8.304550 9.118238 10.487069 11.128989 10.480187 38 H 10.013695 10.597166 11.981344 12.807198 12.337562 39 H 8.131739 8.174305 9.461575 10.592661 10.567068 40 H 5.898158 6.137394 7.480412 8.486084 8.320237 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993136 4.928728 4.988014 4.059290 45 H 3.461363 4.469110 5.690042 6.121690 5.431058 46 H 3.332401 3.678415 4.770587 5.476003 5.248161 47 H 4.010130 4.742972 5.666644 5.989806 5.425332 48 H 2.668726 3.205893 3.956606 4.270777 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399145 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026419 4.940784 0.000000 35 H 2.823937 7.125605 4.717501 3.490635 0.000000 36 H 7.846061 8.836526 8.537593 5.235119 5.212420 37 H 9.101538 8.416446 9.218544 5.621949 6.806311 38 H 10.990888 9.138999 10.837211 6.998902 8.928228 39 H 9.422366 7.415694 9.463955 4.995832 8.072153 40 H 7.124661 6.526350 7.564023 2.752194 5.623871 41 H 3.367027 5.154317 4.127942 3.169633 4.522689 42 H 3.386795 7.794892 4.662452 6.930414 6.063094 43 H 2.135611 7.882642 3.961388 6.556478 4.572286 44 H 2.821863 5.161065 2.695782 3.633811 2.562413 45 H 4.113926 4.605661 3.796524 2.540023 3.070399 46 H 4.258873 7.390189 6.180676 2.647534 3.061409 47 H 4.432539 8.586683 6.758134 3.888607 2.512407 48 H 3.076589 7.833225 5.640899 3.742594 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789848 10.064654 7.332323 5.455043 42 H 11.095167 12.212058 13.878555 11.571073 9.507494 43 H 9.719628 11.124165 13.085640 11.528968 9.238518 44 H 5.985604 7.000121 8.945281 8.242354 6.075993 45 H 4.836513 5.447480 7.241178 6.598963 4.561479 46 H 5.816587 6.899037 8.475631 6.380662 4.040596 47 H 5.393013 7.007441 8.908437 7.556050 5.157856 48 H 6.714290 8.125817 9.936717 8.085659 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984973 4.539070 0.000000 45 H 4.538473 7.176860 6.087650 1.771928 0.000000 46 H 3.518050 6.435854 6.082573 4.762065 4.411482 47 H 4.911869 6.909230 6.005728 4.906644 4.853121 48 H 3.563941 5.171987 4.573545 4.424020 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318999 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722327066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297762971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000007 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3665 3515. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000002119 0.000001381 2 9 0.000000415 0.000001897 0.000001202 3 9 -0.000001486 -0.000000576 -0.000000707 4 8 -0.000000376 -0.000000219 -0.000000697 5 7 0.000001539 -0.000000341 0.000000035 6 7 0.000001694 -0.000001539 -0.000000410 7 7 0.000002017 -0.000001408 -0.000000320 8 7 -0.000000295 0.000000287 0.000000510 9 7 -0.000000155 -0.000003036 -0.000001986 10 6 0.000002207 -0.000001561 -0.000000847 11 6 0.000001841 -0.000000499 0.000000092 12 6 0.000001022 0.000000569 0.000000368 13 6 -0.000000184 0.000000338 0.000000294 14 6 -0.000000469 0.000001308 0.000000283 15 6 -0.000001729 0.000001257 0.000000485 16 6 -0.000000036 0.000000851 0.000001023 17 6 0.000000293 0.000001231 0.000000815 18 6 0.000000183 0.000000562 -0.000000212 19 6 0.000000254 -0.000002597 -0.000001464 20 6 -0.000000056 -0.000000306 -0.000000293 21 6 0.000000503 -0.000000267 -0.000000190 22 6 0.000000315 -0.000001106 -0.000000476 23 6 -0.000000223 -0.000001733 -0.000001152 24 6 -0.000000529 -0.000001643 -0.000001337 25 6 -0.000000791 -0.000000954 -0.000000755 26 6 -0.000000256 0.000000458 0.000000202 27 6 -0.000000951 -0.000000052 -0.000000142 28 6 -0.000001224 0.000000143 -0.000000223 29 6 -0.000000745 0.000000620 0.000000286 30 6 -0.000000358 0.000001389 0.000000763 31 6 -0.000000188 0.000001234 0.000000840 32 1 0.000002253 -0.000002476 -0.000001010 33 1 0.000001789 -0.000000024 0.000000422 34 1 -0.000000521 -0.000000531 -0.000000012 35 1 -0.000000281 0.000001822 0.000001086 36 1 0.000000380 0.000001465 0.000001029 37 1 0.000000928 0.000000128 0.000000301 38 1 0.000000918 -0.000001113 -0.000000493 39 1 -0.000000990 -0.000002257 -0.000001609 40 1 -0.000001005 -0.000000968 -0.000000759 41 1 -0.000001095 -0.000000615 -0.000000613 42 1 -0.000000973 0.000000797 0.000000269 43 1 -0.000000092 0.000001904 0.000001183 44 1 0.000001338 0.000000887 0.000000977 45 1 0.000001298 0.000000239 0.000000458 46 1 -0.000002028 0.000000815 0.000000056 47 1 -0.000002029 0.000001952 0.000000803 48 1 -0.000001924 0.000001547 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000403 RMS 0.000000091 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= 7.19D-11 DEPred=-5.87D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00084 0.00343 0.00395 0.00463 Eigenvalues --- 0.00697 0.00728 0.01137 0.01202 0.01385 Eigenvalues --- 0.01669 0.01746 0.01799 0.01847 0.01962 Eigenvalues --- 0.02024 0.02088 0.02119 0.02134 0.02162 Eigenvalues --- 0.02168 0.02205 0.02232 0.02254 0.02337 Eigenvalues --- 0.02403 0.02446 0.02617 0.02667 0.02931 Eigenvalues --- 0.03145 0.03395 0.03938 0.04164 0.04621 Eigenvalues --- 0.04708 0.04916 0.05316 0.05432 0.05692 Eigenvalues --- 0.05756 0.05867 0.06795 0.06848 0.07566 Eigenvalues --- 0.07800 0.08307 0.08452 0.09210 0.11046 Eigenvalues --- 0.11687 0.12507 0.12914 0.13459 0.14414 Eigenvalues --- 0.14731 0.14929 0.15234 0.15250 0.15647 Eigenvalues --- 0.15756 0.15892 0.15998 0.16290 0.16889 Eigenvalues --- 0.17366 0.17703 0.18271 0.19087 0.19744 Eigenvalues --- 0.20113 0.21080 0.21310 0.21948 0.22139 Eigenvalues --- 0.22572 0.23019 0.23209 0.23342 0.23886 Eigenvalues --- 0.24369 0.24543 0.24965 0.26334 0.27150 Eigenvalues --- 0.28051 0.28337 0.29115 0.29794 0.30911 Eigenvalues --- 0.31004 0.31616 0.32466 0.33508 0.34108 Eigenvalues --- 0.34362 0.34451 0.34539 0.35020 0.35122 Eigenvalues --- 0.35356 0.35427 0.35505 0.35546 0.35584 Eigenvalues --- 0.35716 0.35755 0.35884 0.36221 0.36489 Eigenvalues --- 0.37357 0.38178 0.39349 0.40196 0.40585 Eigenvalues --- 0.41428 0.42895 0.43320 0.43632 0.44435 Eigenvalues --- 0.45031 0.45220 0.45801 0.47467 0.48034 Eigenvalues --- 0.48195 0.48549 0.49103 0.50432 0.51465 Eigenvalues --- 0.51777 0.52616 0.53475 0.55442 0.59325 Eigenvalues --- 0.59990 0.63491 1.27262 Eigenvalue 1 is 6.16D-09 Eigenvector: D7 D6 D5 D58 D57 1 0.31259 0.29290 0.26207 -0.23312 -0.22530 D61 D55 D60 D54 D59 1 -0.22066 -0.21312 -0.21283 -0.20530 -0.20072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-4.40791092D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13990 0.23718 0.41333 0.13473 0.07486 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.293383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927852 6.677458 2 9 0 -2.006631 10.812451 2.835600 3 9 0 2.412506 9.468883 0.000282 4 8 0 1.072992 8.393394 4.471686 5 7 0 1.117133 11.170055 5.084229 6 7 0 2.152182 10.906941 5.913889 7 7 0 2.698829 12.551845 4.461759 8 7 0 -0.511449 7.358168 6.486300 9 7 0 3.789856 4.281558 11.978326 10 6 0 3.071487 11.760099 5.502113 11 6 0 1.463186 12.146035 4.227230 12 6 0 -0.104861 10.396224 5.145462 13 6 0 -0.064428 9.169050 4.193657 14 6 0 -1.365219 8.319589 4.372328 15 6 0 -1.373920 7.104409 3.433672 16 6 0 -1.499466 7.859421 5.800515 17 6 0 -2.209282 7.235695 8.040671 18 6 0 -0.890992 7.007046 7.765400 19 6 0 2.997837 4.743923 11.268244 20 6 0 0.109626 6.428805 8.681402 21 6 0 -0.108400 6.398280 10.064245 22 6 0 0.832830 5.843373 10.916333 23 6 0 2.017464 5.315878 10.389506 24 6 0 2.251182 5.348593 9.010400 25 6 0 1.300483 5.902333 8.167271 26 6 0 0.062705 9.652300 2.751561 27 6 0 1.188248 9.325195 1.997437 28 6 0 1.313651 9.799300 0.701843 29 6 0 0.353465 10.599919 0.105923 30 6 0 -0.775093 10.932396 0.846876 31 6 0 -0.898897 10.457699 2.141350 32 1 0 4.042804 11.817546 5.972712 33 1 0 0.793166 12.525541 3.469287 34 1 0 0.904153 7.946046 5.320587 35 1 0 -2.219748 8.957262 4.136010 36 1 0 -2.757807 7.022107 8.945893 37 1 0 -1.011536 6.825420 10.485917 38 1 0 0.658261 5.825221 11.985889 39 1 0 3.169832 4.940021 8.605225 40 1 0 1.475244 5.923953 7.098106 41 1 0 1.961443 8.705067 2.430501 42 1 0 0.486035 10.953353 -0.909334 43 1 0 -1.558323 11.555705 0.432439 44 1 0 -0.946322 11.045120 4.900990 45 1 0 -0.210034 10.061576 6.177803 46 1 0 -0.494870 6.482313 3.614811 47 1 0 -2.270635 6.503215 3.600053 48 1 0 -1.365145 7.426833 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649051 4.244137 4.790034 0.000000 5 N 5.471990 3.865503 5.515297 2.843765 0.000000 6 N 5.994159 5.174990 6.091513 3.092333 1.352365 7 N 7.660709 5.273636 5.430600 4.464992 2.190565 8 N 2.553176 5.243591 7.421122 2.764202 4.375907 9 N 9.348825 12.642835 13.125509 8.979877 10.105613 10 C 7.269416 5.813399 5.996172 4.048514 2.083813 11 C 6.607075 3.969220 5.092685 3.780784 1.344150 12 C 4.096421 3.020834 5.802584 2.419222 1.447700 13 C 4.035569 2.883963 4.879498 1.404516 2.488619 14 C 2.848937 2.997883 5.891254 2.441351 3.846301 15 C 3.717704 3.808883 5.631689 2.954037 5.045707 16 C 1.733226 4.215249 7.178899 2.944224 4.280182 17 C 1.717993 6.318783 9.539178 4.985102 5.940099 18 C 2.539594 6.326823 8.790381 4.077713 5.343396 19 C 8.191564 11.531748 12.232531 7.950903 9.114508 20 C 3.986055 7.607122 9.481939 4.744406 6.036073 21 C 4.704284 8.679948 10.819747 6.054163 7.005164 22 C 6.078599 9.902148 11.610335 6.934967 7.903658 23 C 6.760585 10.171880 11.195512 6.736744 7.951600 24 C 6.292507 9.279594 9.908836 5.590963 7.112685 25 C 4.975486 7.966993 8.980901 4.462565 6.106362 26 C 5.265277 2.373851 3.622808 2.358888 2.976027 27 C 6.429402 3.622389 2.346930 2.646402 3.596784 28 C 7.599784 4.074760 1.344933 4.030658 4.595965 29 C 7.843673 3.614743 2.351606 4.944326 5.068706 30 C 6.923991 2.342242 3.608238 4.795956 4.646737 31 C 5.600114 1.354588 4.065380 3.685128 3.637632 32 H 8.070167 6.888204 6.621481 4.774691 3.125411 33 H 6.765015 3.342918 4.898921 4.261190 2.133151 34 H 4.126560 4.781643 5.735835 0.974299 3.239670 35 H 2.848933 2.275568 6.230873 3.357493 4.114650 36 H 2.453863 7.229568 10.618042 6.047643 6.865354 37 H 4.432329 8.684122 11.342861 6.555514 7.251573 38 H 6.777279 10.756482 12.649443 7.951777 8.741323 39 H 7.114967 9.724700 9.753419 5.780023 7.444750 40 H 4.914969 7.361374 7.988998 3.627400 5.630766 41 H 6.571626 4.511185 2.587052 2.247870 3.719045 42 H 8.877843 4.500864 2.596602 5.987762 6.030593 43 H 7.363396 2.555110 4.506558 5.765374 5.380143 44 H 4.130581 2.333286 6.146802 3.360592 2.075339 45 H 3.542147 3.868061 6.737267 2.709211 2.045972 46 H 4.208274 4.652170 5.516997 2.616230 5.170365 47 H 3.467230 4.384473 6.609489 3.938574 5.954758 48 H 4.613245 3.474534 4.914454 3.348394 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473967 6.432645 0.000000 9 N 9.129900 11.228837 7.624245 0.000000 10 C 1.320060 1.359438 5.760473 9.918970 0.000000 11 C 2.203381 1.321552 5.650332 11.284631 2.088278 12 C 2.438352 3.602059 3.345585 9.962228 3.475132 13 C 3.300428 4.376159 2.955559 9.967154 4.273120 14 C 4.630649 5.868259 2.474294 10.036519 5.726943 15 C 5.748402 6.878866 3.182261 10.375172 6.761326 16 C 4.757602 6.437141 1.302971 8.885009 6.016473 17 C 6.084704 8.072151 2.305148 7.760264 7.402772 18 C 5.281873 7.385503 1.379651 6.862024 6.589022 19 C 8.207743 10.362494 6.482003 1.159868 9.081873 20 C 5.646669 7.874070 2.463316 5.387437 6.877732 21 C 6.531747 8.782639 3.726329 4.831213 7.724884 22 C 7.239120 9.494581 4.871025 3.508717 8.326645 23 C 7.163050 9.378787 5.079505 2.595292 8.156320 24 C 6.363443 8.530964 4.247541 3.509227 7.354480 25 C 5.554208 7.739651 2.868487 4.831980 6.674799 26 C 3.992538 4.275661 4.420517 11.307950 4.589239 27 C 4.332400 4.331975 5.187297 11.481498 4.664559 28 C 5.394018 4.861295 6.538352 12.795942 5.475154 29 C 6.087866 5.318275 7.208761 13.881082 6.152441 30 C 5.851855 5.268598 6.681894 13.747057 6.095285 31 C 4.872674 4.765855 5.351242 12.525783 5.362362 32 H 2.099312 2.151382 6.394610 9.639632 1.080842 33 H 3.231543 2.148777 6.124224 12.220767 3.147861 34 H 3.267489 5.017153 1.925725 8.129037 4.390591 35 H 5.106455 6.100781 3.316512 10.930667 6.141604 36 H 6.956507 8.969969 3.347934 7.718689 8.263708 37 H 6.897200 9.102155 4.065814 5.634881 8.115444 38 H 8.057597 10.296792 5.827832 3.491395 9.115140 39 H 6.624427 8.679287 4.887649 3.492251 7.493493 40 H 5.166313 7.237156 2.525516 5.645479 6.257458 41 H 4.125364 4.412193 4.937493 10.680426 4.472161 42 H 7.023858 6.024971 8.283461 14.883544 6.960033 43 H 6.650942 5.945675 7.440731 14.656867 6.868661 44 H 3.262788 3.968660 4.036822 10.875010 4.124964 45 H 2.522768 4.196156 2.737597 9.113386 3.756317 46 H 5.645351 6.910590 3.002140 9.651456 6.643481 47 H 6.656422 7.875534 3.486560 10.576426 7.732459 48 H 6.074521 6.861005 4.184774 11.331408 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553552 0.000000 14 C 4.760527 2.549245 1.563830 0.000000 15 C 5.839255 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968061 2.521200 1.506484 2.487519 17 C 7.220859 4.774910 4.810174 3.917143 4.683963 18 C 6.668584 4.355295 4.256150 3.668868 4.359652 19 C 10.330648 8.891777 8.888700 8.909282 9.277105 20 C 7.372822 5.318768 5.261092 4.931364 5.495091 21 C 8.341302 6.338611 6.491756 6.137503 6.787095 22 C 9.212220 7.410173 7.553778 7.333967 7.902543 23 C 9.215851 7.603563 7.587473 7.528031 7.942541 24 C 8.348944 6.779915 6.569547 6.589149 6.879255 25 C 7.384729 5.594763 5.322032 5.229788 5.568157 26 C 3.218332 2.512422 1.526216 2.538104 3.003484 27 C 3.606205 3.567814 2.533173 3.629262 3.682304 28 C 4.237674 4.702579 3.806453 4.778949 4.684908 29 C 4.539507 5.064436 4.351045 5.133809 5.126047 30 C 4.231974 4.383438 3.849075 4.427620 4.658711 31 C 3.575026 3.107887 2.562991 3.125098 3.624954 32 H 3.131939 4.461796 5.200858 6.636538 7.615857 33 H 1.080476 2.854822 3.539239 4.812914 5.838338 34 H 4.375827 2.655588 1.924541 2.487726 3.075454 35 H 4.872432 2.749973 2.166467 1.092105 2.154476 36 H 8.144766 5.732893 5.869191 4.953813 5.683881 37 H 8.579298 6.487924 6.781013 6.303459 7.067059 38 H 10.039790 8.262437 8.510132 8.263332 8.882933 39 H 8.602681 7.243184 6.914264 7.064388 7.216316 40 H 6.852473 5.129401 4.619206 4.608380 4.789498 41 H 3.913663 3.807970 2.725464 3.871171 3.833158 42 H 5.362985 6.109019 5.433900 6.185452 6.093891 43 H 4.886557 5.066511 4.698362 5.102201 5.371725 44 H 2.733440 1.090362 2.190364 2.807753 4.226708 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023852 4.220628 2.781888 2.169545 1.092036 47 H 6.795307 4.715335 3.510896 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702161 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034768 2.503545 3.719573 1.400258 22 C 5.972910 4.411625 3.775458 2.453546 2.420883 23 C 6.316427 5.202701 4.266744 1.435425 2.792144 24 C 5.538500 4.939358 3.764804 2.453768 2.421024 25 C 4.155893 3.756638 2.486857 3.720075 1.399873 26 C 3.866641 6.243124 5.748520 10.258706 6.749529 27 C 4.882182 7.240849 6.554880 10.498120 7.363959 28 C 6.137851 8.534725 7.908917 11.833940 8.745472 29 C 6.585747 8.991435 8.551315 12.879549 9.539208 30 C 5.874217 8.214206 7.955361 12.693979 9.079915 31 C 4.527827 6.848388 6.598258 11.451287 7.747347 32 H 6.812721 8.022368 7.120181 8.897795 7.200376 33 H 5.697671 7.608858 7.193522 11.235563 8.050066 34 H 2.452595 4.194870 3.175119 7.071897 3.772051 35 H 2.120056 4.267351 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822886 2.753569 2.729237 4.584729 2.161153 38 H 6.859490 5.077103 4.648594 2.675413 3.403667 39 H 6.179938 5.875687 4.633378 2.675763 3.403989 40 H 3.778714 4.023037 2.686530 4.593561 2.150956 41 H 4.904080 7.143389 6.283375 9.740147 6.905386 42 H 7.650928 10.059241 9.629151 13.898186 10.611100 43 H 6.517838 8.773336 8.654937 13.585787 9.854570 44 H 3.356157 5.095526 4.951156 9.787921 6.059448 45 H 2.579626 3.931015 3.509177 8.029973 4.423485 46 H 2.771812 4.805729 4.202339 8.590462 5.102806 47 H 2.697411 4.501042 4.416715 9.468530 5.611710 48 H 3.440360 5.716469 5.412472 10.249634 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005827 9.042374 8.997991 7.904706 6.702556 27 C 8.678797 9.581029 9.337507 8.131718 7.056588 28 C 10.061995 10.964322 10.698001 9.472057 8.421350 29 C 10.818284 11.820300 11.680841 10.510350 9.378139 30 C 10.293812 11.396382 11.419519 10.343128 9.121279 31 C 8.937340 10.064354 10.147687 9.121941 7.867678 32 H 7.958742 8.392501 8.116757 7.367822 6.879401 33 H 9.047078 10.005570 10.068146 9.183589 8.136050 34 H 5.091477 5.978185 5.818177 4.709136 3.526677 35 H 6.793391 8.061472 8.385694 7.534679 6.162442 36 H 2.942657 4.262010 5.272424 5.281551 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026207 8.650751 7.392221 6.418934 42 H 11.896281 12.887148 12.719677 11.529536 10.419256 43 H 11.021479 12.176222 12.282706 11.252643 9.998050 44 H 6.996745 8.149105 8.469477 7.717622 6.493457 45 H 5.341770 6.429189 6.724719 6.024400 4.851696 46 H 6.461550 7.448709 7.319077 6.159424 4.927937 47 H 6.817041 7.974637 8.117526 7.145056 5.828672 48 H 7.844092 8.946230 8.938043 7.824655 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492096 6.269262 7.036551 7.090121 33 H 3.050281 3.544665 3.919444 3.900459 3.445952 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758509 4.040211 4.998744 5.055823 4.099583 36 H 7.296777 8.316045 9.604891 10.031243 9.209538 37 H 8.304547 9.118235 10.487066 11.128987 10.480184 38 H 10.013692 10.597163 11.981341 12.807194 12.337558 39 H 8.131740 8.174306 9.461577 10.592662 10.567070 40 H 5.898160 6.137397 7.480415 8.486087 8.320240 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993137 4.928730 4.988017 4.059293 45 H 3.461362 4.469106 5.690039 6.121689 5.431058 46 H 3.332403 3.678418 4.770590 5.476006 5.248164 47 H 4.010131 4.742976 5.666649 5.989810 5.425336 48 H 2.668729 3.205897 3.956611 4.270782 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983700 4.162756 0.000000 34 H 4.434742 5.026421 4.940790 0.000000 35 H 2.823938 7.125606 4.717497 3.490636 0.000000 36 H 7.846060 8.836535 8.537588 5.235118 5.212419 37 H 9.101535 8.416453 9.218536 5.621948 6.806309 38 H 10.990884 9.139004 10.837204 6.998901 8.928226 39 H 9.422367 7.415696 9.463958 4.995832 8.072155 40 H 7.124664 6.526355 7.564028 2.752195 5.623873 41 H 3.367027 5.154304 4.127950 3.169632 4.522689 42 H 3.386796 7.794870 4.662449 6.930414 6.063096 43 H 2.135611 7.882627 3.961379 6.556479 4.572288 44 H 2.821865 5.161066 2.695781 3.633810 2.562413 45 H 4.113927 4.605662 3.796523 2.540020 3.070404 46 H 4.258875 7.390189 6.180681 2.647537 3.061409 47 H 4.432542 8.586683 6.758135 3.888609 2.512406 48 H 3.076592 7.833221 5.640901 3.742596 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726905 2.457343 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789846 10.064652 7.332325 5.455045 42 H 11.095167 12.212056 13.878551 11.571075 9.507497 43 H 9.719628 11.124162 13.085637 11.528970 9.238521 44 H 5.985596 7.000109 8.945268 8.242349 6.075989 45 H 4.836512 5.447472 7.241167 6.598955 4.561474 46 H 5.816589 6.899041 8.475637 6.380670 4.040602 47 H 5.393013 7.007444 8.908442 7.556057 5.157861 48 H 6.714290 8.125819 9.936721 8.085665 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984975 4.539073 0.000000 45 H 4.538469 7.176858 6.087652 1.771928 0.000000 46 H 3.518053 6.435858 6.082575 4.762066 4.411484 47 H 4.911872 6.909236 6.005732 4.906642 4.853123 48 H 3.563944 5.171992 4.573549 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725228159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300663904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000010 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2034 958. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 0.000002071 0.000001356 2 9 0.000000373 0.000001904 0.000001235 3 9 -0.000001614 -0.000000545 -0.000000705 4 8 -0.000000377 -0.000000247 -0.000000273 5 7 0.000001570 -0.000000437 -0.000000246 6 7 0.000001651 -0.000001292 -0.000000010 7 7 0.000001904 -0.000001457 -0.000000685 8 7 -0.000000312 0.000000462 0.000000434 9 7 -0.000000091 -0.000003164 -0.000001871 10 6 0.000001894 -0.000001670 -0.000000599 11 6 0.000001911 -0.000000517 0.000000116 12 6 0.000001242 0.000000356 0.000000350 13 6 -0.000000175 0.000000487 0.000000279 14 6 -0.000000471 0.000001408 0.000000499 15 6 -0.000001857 0.000001374 0.000000431 16 6 -0.000000086 0.000000908 0.000000789 17 6 0.000000365 0.000001228 0.000000928 18 6 0.000000044 0.000000341 0.000000136 19 6 0.000000008 -0.000002433 -0.000001761 20 6 -0.000000156 -0.000000292 -0.000000102 21 6 0.000000572 -0.000000146 -0.000000466 22 6 0.000000313 -0.000001097 -0.000000510 23 6 -0.000000135 -0.000001844 -0.000000869 24 6 -0.000000574 -0.000001531 -0.000001522 25 6 -0.000000707 -0.000001043 -0.000000690 26 6 -0.000000292 0.000000520 0.000000106 27 6 -0.000000878 -0.000000038 -0.000000268 28 6 -0.000001137 0.000000039 -0.000000183 29 6 -0.000000872 0.000000701 0.000000278 30 6 -0.000000248 0.000001298 0.000000756 31 6 -0.000000056 0.000001136 0.000000684 32 1 0.000002311 -0.000002462 -0.000001003 33 1 0.000001874 -0.000000031 0.000000402 34 1 -0.000000509 -0.000000398 -0.000000334 35 1 -0.000000246 0.000001789 0.000001099 36 1 0.000000453 0.000001469 0.000001022 37 1 0.000000919 0.000000089 0.000000302 38 1 0.000000901 -0.000001157 -0.000000480 39 1 -0.000000967 -0.000002252 -0.000001619 40 1 -0.000000958 -0.000000935 -0.000000761 41 1 -0.000001106 -0.000000586 -0.000000576 42 1 -0.000001011 0.000000772 0.000000299 43 1 -0.000000135 0.000001908 0.000001193 44 1 0.000001466 0.000000869 0.000000906 45 1 0.000001239 0.000000223 0.000000526 46 1 -0.000001922 0.000000762 0.000000104 47 1 -0.000001979 0.000001950 0.000000765 48 1 -0.000001922 0.000001510 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000347 RMS 0.000000099 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.57D-10 DEPred=-7.29D-12 R= 2.15D+01 Trust test= 2.15D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00144 0.00173 0.00338 0.00366 Eigenvalues --- 0.00566 0.00669 0.00813 0.01137 0.01242 Eigenvalues --- 0.01463 0.01559 0.01634 0.01818 0.01872 Eigenvalues --- 0.01940 0.02041 0.02084 0.02088 0.02152 Eigenvalues --- 0.02180 0.02192 0.02239 0.02257 0.02288 Eigenvalues --- 0.02416 0.02428 0.02560 0.02650 0.02869 Eigenvalues --- 0.02967 0.03282 0.03353 0.03834 0.04079 Eigenvalues --- 0.04466 0.04808 0.05171 0.05322 0.05501 Eigenvalues --- 0.05660 0.05917 0.06276 0.07476 0.07753 Eigenvalues --- 0.08000 0.08274 0.08956 0.09634 0.10955 Eigenvalues --- 0.11781 0.12398 0.12971 0.13287 0.14366 Eigenvalues --- 0.14441 0.14767 0.15095 0.15378 0.15427 Eigenvalues --- 0.15699 0.15779 0.16014 0.16126 0.16354 Eigenvalues --- 0.17400 0.17755 0.18201 0.19103 0.19658 Eigenvalues --- 0.20445 0.21707 0.21924 0.22111 0.22241 Eigenvalues --- 0.22760 0.22971 0.23209 0.23505 0.23984 Eigenvalues --- 0.24304 0.24935 0.25124 0.25414 0.26877 Eigenvalues --- 0.27994 0.28481 0.28957 0.29352 0.30627 Eigenvalues --- 0.31052 0.31615 0.32341 0.33554 0.34163 Eigenvalues --- 0.34197 0.34459 0.34586 0.34985 0.35149 Eigenvalues --- 0.35325 0.35402 0.35518 0.35533 0.35590 Eigenvalues --- 0.35643 0.35763 0.36035 0.36216 0.36501 Eigenvalues --- 0.36927 0.38438 0.38665 0.39235 0.40127 Eigenvalues --- 0.41677 0.41805 0.42915 0.43306 0.43840 Eigenvalues --- 0.45030 0.45413 0.45593 0.46593 0.47259 Eigenvalues --- 0.48057 0.49108 0.49526 0.49957 0.50747 Eigenvalues --- 0.51576 0.52429 0.53182 0.55173 0.58942 Eigenvalues --- 0.60853 0.64614 1.26939 Eigenvalue 1 is 5.88D-13 Eigenvector: D75 D80 D26 D28 D35 1 0.19679 0.19373 0.18535 -0.17157 0.17061 D106 D33 D38 D105 D51 1 0.16234 0.16153 0.15855 0.15293 -0.15144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-6.90302870D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.04114 0.12386 0.26595 0.45576 0.11330 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.801637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927849 6.677459 2 9 0 -2.006634 10.812448 2.835596 3 9 0 2.412509 9.468885 0.000284 4 8 0 1.072993 8.393397 4.471688 5 7 0 1.117135 11.170058 5.084225 6 7 0 2.152185 10.906947 5.913885 7 7 0 2.698829 12.551847 4.461750 8 7 0 -0.511448 7.358173 6.486304 9 7 0 3.789857 4.281556 11.978325 10 6 0 3.071488 11.760105 5.502107 11 6 0 1.463187 12.146036 4.227223 12 6 0 -0.104859 10.396227 5.145462 13 6 0 -0.064428 9.169053 4.193658 14 6 0 -1.365218 8.319593 4.372332 15 6 0 -1.373921 7.104413 3.433676 16 6 0 -1.499465 7.859424 5.800519 17 6 0 -2.209284 7.235688 8.040672 18 6 0 -0.890994 7.007044 7.765402 19 6 0 2.997837 4.743921 11.268243 20 6 0 0.109624 6.428802 8.681404 21 6 0 -0.108403 6.398275 10.064247 22 6 0 0.832828 5.843366 10.916334 23 6 0 2.017463 5.315875 10.389507 24 6 0 2.251182 5.348593 9.010400 25 6 0 1.300482 5.902332 8.167272 26 6 0 0.062705 9.652301 2.751561 27 6 0 1.188249 9.325197 1.997438 28 6 0 1.313653 9.799300 0.701844 29 6 0 0.353466 10.599917 0.105922 30 6 0 -0.775094 10.932392 0.846873 31 6 0 -0.898898 10.457697 2.141347 32 1 0 4.042806 11.817553 5.972705 33 1 0 0.793167 12.525539 3.469279 34 1 0 0.904154 7.946048 5.320587 35 1 0 -2.219747 8.957266 4.136014 36 1 0 -2.757811 7.022095 8.945891 37 1 0 -1.011540 6.825412 10.485919 38 1 0 0.658258 5.825211 11.985889 39 1 0 3.169833 4.940023 8.605225 40 1 0 1.475244 5.923955 7.098108 41 1 0 1.961445 8.705071 2.430504 42 1 0 0.486036 10.953351 -0.909336 43 1 0 -1.558324 11.555699 0.432435 44 1 0 -0.946320 11.045123 4.900993 45 1 0 -0.210028 10.061580 6.177803 46 1 0 -0.494869 6.482318 3.614813 47 1 0 -2.270634 6.503217 3.600061 48 1 0 -1.365150 7.426836 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904443 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.471998 3.865508 5.515291 2.843764 0.000000 6 N 5.994167 5.174995 6.091508 3.092333 1.352365 7 N 7.660717 5.273639 5.430590 4.464991 2.190565 8 N 2.553176 5.243593 7.421124 2.764204 4.375909 9 N 9.348825 12.642838 13.125506 8.979877 10.105618 10 C 7.269424 5.813403 5.996165 4.048514 2.083813 11 C 6.607082 3.969224 5.092677 3.780782 1.344149 12 C 4.096429 3.020839 5.802582 2.419222 1.447700 13 C 4.035572 2.883964 4.879498 1.404517 2.488618 14 C 2.848938 2.997882 5.891256 2.441350 3.846300 15 C 3.717700 3.808878 5.631692 2.954037 5.045705 16 C 1.733227 4.215251 7.178901 2.944225 4.280184 17 C 1.717993 6.318789 9.539181 4.985106 5.940110 18 C 2.539595 6.326827 8.790383 4.077717 5.343405 19 C 8.191563 11.531751 12.232529 7.950904 9.114513 20 C 3.986055 7.607126 9.481941 4.744410 6.036081 21 C 4.704285 8.679954 10.819749 6.054166 7.005175 22 C 6.078600 9.902154 11.610337 6.934970 7.903668 23 C 6.760585 10.171885 11.195512 6.736746 7.951608 24 C 6.292507 9.279597 9.908835 5.590964 7.112690 25 C 4.975485 7.966996 8.980901 4.462567 6.106368 26 C 5.265281 2.373851 3.622808 2.358888 2.976026 27 C 6.429405 3.622389 2.346930 2.646402 3.596779 28 C 7.599787 4.074760 1.344933 4.030658 4.595961 29 C 7.843677 3.614742 2.351606 4.944326 5.068703 30 C 6.923995 2.342241 3.608237 4.795956 4.646737 31 C 5.600117 1.354588 4.065380 3.685128 3.637633 32 H 8.070175 6.888208 6.621474 4.774692 3.125411 33 H 6.765022 3.342921 4.898911 4.261187 2.133151 34 H 4.126562 4.781644 5.735834 0.974299 3.239671 35 H 2.848933 2.275567 6.230876 3.357493 4.114649 36 H 2.453863 7.229575 10.618045 6.047647 6.865368 37 H 4.432330 8.684130 11.342865 6.555519 7.251586 38 H 6.777280 10.756489 12.649446 7.951781 8.741334 39 H 7.114966 9.724701 9.753416 5.780023 7.444752 40 H 4.914968 7.361375 7.988998 3.627401 5.630769 41 H 6.571629 4.511185 2.587052 2.247869 3.719039 42 H 8.877847 4.500863 2.596603 5.987762 6.030590 43 H 7.363399 2.555109 4.506558 5.765374 5.380144 44 H 4.130587 2.333295 6.146804 3.360592 2.075339 45 H 3.542157 3.868067 6.737264 2.709208 2.045972 46 H 4.208272 4.652165 5.516996 2.616228 5.170362 47 H 3.467223 4.384470 6.609494 3.938573 5.954757 48 H 4.613241 3.474526 4.914461 3.348396 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473970 6.432648 0.000000 9 N 9.129907 11.228845 7.624244 0.000000 10 C 1.320060 1.359439 5.760476 9.918979 0.000000 11 C 2.203381 1.321552 5.650333 11.284636 2.088278 12 C 2.438351 3.602059 3.345586 9.962230 3.475131 13 C 3.300428 4.376158 2.955561 9.967155 4.273120 14 C 4.630649 5.868258 2.474294 10.036517 5.726943 15 C 5.748402 6.878864 3.182262 10.375169 6.761326 16 C 4.757604 6.437143 1.302970 8.885008 6.016475 17 C 6.084716 8.072163 2.305148 7.760265 7.402784 18 C 5.281883 7.385512 1.379651 6.862024 6.589032 19 C 8.207750 10.362503 6.482001 1.159868 9.081882 20 C 5.646680 7.874080 2.463315 5.387436 6.877743 21 C 6.531759 8.782652 3.726328 4.831213 7.724897 22 C 7.239133 9.494595 4.871025 3.508717 8.326659 23 C 7.163060 9.378798 5.079504 2.595292 8.156331 24 C 6.363451 8.530972 4.247540 3.509226 7.354489 25 C 5.554216 7.739659 2.868487 4.831980 6.674808 26 C 3.992538 4.275660 4.420519 11.307950 4.589239 27 C 4.332397 4.331969 5.187299 11.481497 4.664555 28 C 5.394014 4.861288 6.538355 12.795941 5.475150 29 C 6.087865 5.318271 7.208763 13.881081 6.152439 30 C 5.851856 5.268597 6.681896 13.747058 6.095285 31 C 4.872676 4.765855 5.351244 12.525784 5.362363 32 H 2.099312 2.151382 6.394614 9.639642 1.080843 33 H 3.231542 2.148776 6.124225 12.220772 3.147861 34 H 3.267493 5.017156 1.925727 8.129038 4.390594 35 H 5.106454 6.100780 3.316512 10.930666 6.141603 36 H 6.956522 8.969984 3.347934 7.718690 8.263723 37 H 6.897214 9.102170 4.065814 5.634881 8.115459 38 H 8.057611 10.296807 5.827831 3.491396 9.115156 39 H 6.624432 8.679291 4.887648 3.492250 7.493499 40 H 5.166318 7.237161 2.525516 5.645478 6.257464 41 H 4.125359 4.412186 4.937495 10.680424 4.472155 42 H 7.023856 6.024965 8.283464 14.883544 6.960030 43 H 6.650944 5.945675 7.440733 14.656868 6.868662 44 H 3.262787 3.968661 4.036822 10.875010 4.124963 45 H 2.522766 4.196156 2.737597 9.113386 3.756315 46 H 5.645350 6.910586 3.002143 9.651454 6.643480 47 H 6.656422 7.875532 3.486558 10.576419 7.732459 48 H 6.074523 6.861004 4.184775 11.331407 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839252 3.921322 2.560290 1.535517 0.000000 16 C 5.443125 2.968063 2.521202 1.506484 2.487518 17 C 7.220869 4.774919 4.810179 3.917144 4.683959 18 C 6.668591 4.355302 4.256154 3.668869 4.359650 19 C 10.330654 8.891779 8.888701 8.909280 9.277102 20 C 7.372830 5.318773 5.261096 4.931364 5.495089 21 C 8.341312 6.338618 6.491760 6.137503 6.787093 22 C 9.212231 7.410180 7.553782 7.333967 7.902540 23 C 9.215859 7.603567 7.587476 7.528031 7.942539 24 C 8.348949 6.779918 6.569548 6.589148 6.879253 25 C 7.384734 5.594766 5.322034 5.229788 5.568155 26 C 3.218329 2.512422 1.526216 2.538105 3.003483 27 C 3.606198 3.567813 2.533173 3.629264 3.682306 28 C 4.237668 4.702578 3.806453 4.778950 4.684910 29 C 4.539503 5.064437 4.351046 5.133810 5.126048 30 C 4.231973 4.383441 3.849075 4.427620 4.658709 31 C 3.575026 3.107890 2.562991 3.125097 3.624952 32 H 3.131939 4.461796 5.200858 6.636538 7.615857 33 H 1.080476 2.854822 3.539236 4.812911 5.838334 34 H 4.375827 2.655589 1.924542 2.487725 3.075452 35 H 4.872430 2.749972 2.166467 1.092105 2.154476 36 H 8.144779 5.732904 5.869196 4.953813 5.683876 37 H 8.579311 6.487932 6.781019 6.303460 7.067056 38 H 10.039803 8.262444 8.510136 8.263332 8.882930 39 H 8.602683 7.243185 6.914265 7.064387 7.216314 40 H 6.852475 5.129402 4.619207 4.608380 4.789496 41 H 3.913656 3.807967 2.725464 3.871172 3.833161 42 H 5.362980 6.109019 5.433901 6.185453 6.093892 43 H 4.886557 5.066513 4.698362 5.102201 5.371723 44 H 2.733441 1.090361 2.190364 2.807752 4.226708 45 H 3.308983 1.090311 2.180512 2.762012 4.198775 46 H 6.023847 4.220626 2.781886 2.169544 1.092036 47 H 6.795304 4.715334 3.510895 2.171498 1.092344 48 H 5.800460 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734862 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227568 0.000000 21 C 4.716926 3.034769 2.503545 3.719572 1.400258 22 C 5.972909 4.411626 3.775458 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756637 2.486856 3.720074 1.399873 26 C 3.866643 6.243128 5.748524 10.258707 6.749532 27 C 4.882184 7.240853 6.554883 10.498119 7.363962 28 C 6.137853 8.534728 7.908920 11.833939 8.745474 29 C 6.585749 8.991439 8.551319 12.879549 9.539211 30 C 5.874219 8.214211 7.955365 12.693980 9.079918 31 C 4.527829 6.848392 6.598261 11.451288 7.747351 32 H 6.812723 8.022381 7.120192 8.897806 7.200389 33 H 5.697672 7.608867 7.193528 11.235567 8.050072 34 H 2.452595 4.194874 3.175122 7.071897 3.772055 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822886 2.753571 2.729237 4.584729 2.161153 38 H 6.859490 5.077104 4.648593 2.675414 3.403666 39 H 6.179937 5.875687 4.633378 2.675761 3.403989 40 H 3.778713 4.023036 2.686530 4.593560 2.150956 41 H 4.904081 7.143392 6.283378 9.740146 6.905388 42 H 7.650931 10.059244 9.629155 13.898186 10.611103 43 H 6.517840 8.773341 8.654941 13.585789 9.854573 44 H 3.356158 5.095533 4.951160 9.787921 6.059451 45 H 2.579628 3.931026 3.509184 8.029973 4.423490 46 H 2.771812 4.805727 4.202338 8.590460 5.102805 47 H 2.697408 4.501033 4.416709 9.468523 5.611703 48 H 3.440360 5.716465 5.412470 10.249632 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005831 9.042378 8.997993 7.904707 6.702558 27 C 8.678800 9.581032 9.337509 8.131718 7.056589 28 C 10.061998 10.964325 10.698003 9.472057 8.421351 29 C 10.818288 11.820303 11.680843 10.510350 9.378140 30 C 10.293817 11.396387 11.419522 10.343129 9.121280 31 C 8.937344 10.064358 10.147690 9.121942 7.867680 32 H 7.958757 8.392516 8.116771 7.367832 6.879411 33 H 9.047087 10.005580 10.068153 9.183593 8.136053 34 H 5.091481 5.978188 5.818179 4.709137 3.526679 35 H 6.793391 8.061472 8.385693 7.534678 6.162441 36 H 2.942658 4.262011 5.272424 5.281551 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238908 9.026208 8.650752 7.392220 6.418935 42 H 11.896284 12.887151 12.719679 11.529536 10.419257 43 H 11.021483 12.176227 12.282709 11.252644 9.998052 44 H 6.996749 8.149109 8.469479 7.717623 6.493458 45 H 5.341776 6.429195 6.724721 6.024401 4.851697 46 H 6.461549 7.448708 7.319076 6.159423 4.927936 47 H 6.817034 7.974630 8.117520 7.145050 5.828666 48 H 7.844090 8.946229 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492092 6.269257 7.036548 7.090121 33 H 3.050277 3.544658 3.919436 3.900453 3.445950 34 H 3.196753 3.609166 4.993498 5.876990 5.634913 35 H 2.758509 4.040213 4.998746 5.055825 4.099584 36 H 7.296782 8.316049 9.604895 10.031247 9.209543 37 H 8.304553 9.118240 10.487071 11.128992 10.480190 38 H 10.013697 10.597167 11.981344 12.807199 12.337563 39 H 8.131739 8.174305 9.461575 10.592661 10.567069 40 H 5.898161 6.137397 7.480415 8.486087 8.320240 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993139 4.928732 4.988022 4.059299 45 H 3.461362 4.469104 5.690037 6.121689 5.431061 46 H 3.332400 3.678417 4.770589 5.476003 5.248159 47 H 4.010132 4.742978 5.666652 5.989813 5.425336 48 H 2.668729 3.205902 3.956616 4.270783 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399136 0.000000 33 H 2.983699 4.162756 0.000000 34 H 4.434743 5.026425 4.940789 0.000000 35 H 2.823939 7.125605 4.717495 3.490635 0.000000 36 H 7.846065 8.836552 8.537600 5.235122 5.212420 37 H 9.101541 8.416471 9.218548 5.621953 6.806310 38 H 10.990890 9.139021 10.837215 6.998904 8.928226 39 H 9.422367 7.415703 9.463959 4.995831 8.072154 40 H 7.124664 6.526362 7.564029 2.752196 5.623872 41 H 3.367027 5.154298 4.127941 3.169631 4.522691 42 H 3.386795 7.794866 4.662443 6.930414 6.063099 43 H 2.135611 7.882627 3.961379 6.556479 4.572289 44 H 2.821872 5.161065 2.695783 3.633811 2.562412 45 H 4.113931 4.605660 3.796524 2.540019 3.070404 46 H 4.258871 7.390188 6.180675 2.647534 3.061409 47 H 4.432541 8.586683 6.758131 3.888605 2.512408 48 H 3.076588 7.833223 5.640897 3.742596 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726907 2.457343 0.000000 39 H 6.291903 4.957375 4.303540 0.000000 40 H 4.747523 4.298136 4.956574 2.472075 0.000000 41 H 8.219127 8.789850 10.064655 7.332323 5.455046 42 H 11.095171 12.212061 13.878555 11.571073 9.507497 43 H 9.719633 11.124168 13.085642 11.528969 9.238521 44 H 5.985604 7.000115 8.945273 8.242348 6.075989 45 H 4.836525 5.447482 7.241174 6.598953 4.561473 46 H 5.816585 6.899040 8.475636 6.380668 4.040601 47 H 5.393003 7.007437 8.908435 7.556052 5.157856 48 H 6.714284 8.125817 9.936720 8.085665 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475964 5.984980 4.539080 0.000000 45 H 4.538465 7.176859 6.087656 1.771928 0.000000 46 H 3.518053 6.435855 6.082571 4.762065 4.411482 47 H 4.911875 6.909239 6.005732 4.906643 4.853122 48 H 3.563951 5.171994 4.573545 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721086448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296522204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002029 0.000001253 2 9 0.000000449 0.000001900 0.000001355 3 9 -0.000001724 -0.000000547 -0.000000658 4 8 -0.000000472 -0.000000269 -0.000000401 5 7 0.000001344 -0.000000584 0.000000116 6 7 0.000001855 -0.000001173 -0.000000213 7 7 0.000001881 -0.000001703 -0.000000121 8 7 -0.000000376 0.000000095 0.000000279 9 7 -0.000000298 -0.000002934 -0.000002106 10 6 0.000002152 -0.000001664 -0.000000979 11 6 0.000002086 -0.000000089 -0.000000059 12 6 0.000001247 0.000000330 0.000000358 13 6 -0.000000096 0.000000051 0.000000380 14 6 -0.000000486 0.000001312 0.000000561 15 6 -0.000001780 0.000001370 0.000000403 16 6 -0.000000229 0.000001087 0.000000723 17 6 0.000000432 0.000001383 0.000001016 18 6 0.000000106 0.000000524 0.000000034 19 6 0.000000423 -0.000002940 -0.000001118 20 6 -0.000000063 -0.000000346 -0.000000289 21 6 0.000000503 -0.000000294 -0.000000197 22 6 0.000000197 -0.000000986 -0.000000551 23 6 -0.000000119 -0.000001557 -0.000001291 24 6 -0.000000643 -0.000001602 -0.000001446 25 6 -0.000000766 -0.000001015 -0.000000756 26 6 -0.000000392 0.000000531 0.000000218 27 6 -0.000000916 -0.000000149 -0.000000222 28 6 -0.000000995 0.000000050 -0.000000363 29 6 -0.000000810 0.000000739 0.000000296 30 6 -0.000000272 0.000001359 0.000000859 31 6 -0.000000152 0.000001283 0.000000684 32 1 0.000002263 -0.000002452 -0.000000991 33 1 0.000001713 0.000000034 0.000000382 34 1 -0.000000555 -0.000000319 -0.000000233 35 1 -0.000000321 0.000001819 0.000001097 36 1 0.000000452 0.000001524 0.000001053 37 1 0.000000921 0.000000184 0.000000305 38 1 0.000000937 -0.000001095 -0.000000409 39 1 -0.000000954 -0.000002307 -0.000001620 40 1 -0.000000975 -0.000000945 -0.000000791 41 1 -0.000001075 -0.000000630 -0.000000603 42 1 -0.000000999 0.000000762 0.000000290 43 1 -0.000000092 0.000001904 0.000001188 44 1 0.000001355 0.000000902 0.000000763 45 1 0.000001204 0.000000242 0.000000486 46 1 -0.000002011 0.000000784 0.000000082 47 1 -0.000002024 0.000001922 0.000000741 48 1 -0.000001885 0.000001479 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000723 RMS 0.000000132 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 1.62D-10 DEPred=-7.80D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00161 0.00280 0.00394 0.00541 Eigenvalues --- 0.00739 0.00816 0.00934 0.00997 0.01336 Eigenvalues --- 0.01519 0.01628 0.01743 0.01806 0.01861 Eigenvalues --- 0.01959 0.02031 0.02085 0.02120 0.02144 Eigenvalues --- 0.02164 0.02201 0.02202 0.02236 0.02317 Eigenvalues --- 0.02447 0.02470 0.02580 0.02642 0.02862 Eigenvalues --- 0.02935 0.03397 0.03680 0.04101 0.04526 Eigenvalues --- 0.04747 0.04944 0.05232 0.05406 0.05571 Eigenvalues --- 0.05838 0.06078 0.06363 0.06733 0.07582 Eigenvalues --- 0.07841 0.08777 0.08835 0.10192 0.10618 Eigenvalues --- 0.12031 0.12224 0.12697 0.13088 0.13680 Eigenvalues --- 0.14445 0.14589 0.15135 0.15186 0.15347 Eigenvalues --- 0.15580 0.15775 0.15986 0.16072 0.16190 Eigenvalues --- 0.16581 0.17044 0.17553 0.17796 0.19739 Eigenvalues --- 0.20561 0.21211 0.21613 0.21628 0.22203 Eigenvalues --- 0.22576 0.23035 0.23282 0.23519 0.24295 Eigenvalues --- 0.24435 0.25064 0.25946 0.26327 0.27433 Eigenvalues --- 0.28007 0.28169 0.29385 0.29852 0.30852 Eigenvalues --- 0.31497 0.32463 0.32841 0.33855 0.34022 Eigenvalues --- 0.34303 0.34488 0.34770 0.35003 0.35204 Eigenvalues --- 0.35381 0.35490 0.35511 0.35521 0.35595 Eigenvalues --- 0.35643 0.35890 0.35957 0.36189 0.37244 Eigenvalues --- 0.37432 0.38145 0.39258 0.39919 0.40620 Eigenvalues --- 0.41571 0.41783 0.42943 0.43102 0.44211 Eigenvalues --- 0.45000 0.45562 0.46376 0.46908 0.47455 Eigenvalues --- 0.47698 0.48168 0.49111 0.49593 0.49979 Eigenvalues --- 0.51891 0.52419 0.52939 0.54956 0.58276 Eigenvalues --- 0.59461 0.63905 1.27078 Eigenvalue 1 is 4.63D-11 Eigenvector: D13 D48 D18 D50 D17 1 0.26964 0.21469 -0.21054 0.21027 -0.20888 D52 D80 D19 D84 D75 1 0.20218 -0.19088 -0.18835 0.18445 -0.17887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-8.25715449D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.06778 0.04162 0.19127 0.28109 0.41825 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06781 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.06624 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00712 0.00000 0.00000 0.00000 0.00000 1.00712 D55 3.10357 0.00000 0.00000 0.00000 0.00000 3.10357 D56 -1.08915 0.00000 0.00000 0.00000 0.00000 -1.08915 D57 -1.13147 0.00000 0.00000 0.00000 0.00000 -1.13147 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05545 D60 3.08509 0.00000 0.00000 0.00000 0.00000 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 0.00000 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36969 0.00000 -0.00001 0.00000 -0.00001 2.36968 D64 -0.78753 0.00000 0.00000 0.00000 0.00000 -0.78753 D65 -1.76453 0.00000 -0.00001 0.00000 -0.00001 -1.76454 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30966 0.00000 -0.00001 0.00000 -0.00001 0.30965 D68 -2.84756 0.00000 0.00000 0.00000 0.00000 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00000 0.00000 2.83193 D74 -0.30744 0.00000 0.00000 0.00000 0.00000 -0.30743 D75 -0.32085 0.00000 0.00000 0.00000 0.00000 -0.32084 D76 2.82297 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02748 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.010238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927855 6.677459 2 9 0 -2.006633 10.812447 2.835600 3 9 0 2.412505 9.468886 0.000280 4 8 0 1.072994 8.393397 4.471687 5 7 0 1.117134 11.170057 5.084227 6 7 0 2.152183 10.906946 5.913889 7 7 0 2.698829 12.551847 4.461755 8 7 0 -0.511448 7.358168 6.486301 9 7 0 3.789850 4.281552 11.978329 10 6 0 3.071487 11.760103 5.502111 11 6 0 1.463186 12.146037 4.227227 12 6 0 -0.104860 10.396226 5.145462 13 6 0 -0.064427 9.169051 4.193658 14 6 0 -1.365217 8.319591 4.372329 15 6 0 -1.373916 7.104410 3.433673 16 6 0 -1.499464 7.859422 5.800516 17 6 0 -2.209280 7.235697 8.040673 18 6 0 -0.890991 7.007046 7.765401 19 6 0 2.997834 4.743918 11.268244 20 6 0 0.109625 6.428803 8.681402 21 6 0 -0.108402 6.398278 10.064245 22 6 0 0.832827 5.843369 10.916334 23 6 0 2.017462 5.315875 10.389507 24 6 0 2.251181 5.348592 9.010400 25 6 0 1.300482 5.902330 8.167271 26 6 0 0.062706 9.652302 2.751561 27 6 0 1.188250 9.325198 1.997437 28 6 0 1.313651 9.799302 0.701842 29 6 0 0.353461 10.599917 0.105921 30 6 0 -0.775097 10.932392 0.846875 31 6 0 -0.898899 10.457697 2.141349 32 1 0 4.042804 11.817549 5.972709 33 1 0 0.793166 12.525541 3.469283 34 1 0 0.904155 7.946047 5.320587 35 1 0 -2.219746 8.957263 4.136011 36 1 0 -2.757805 7.022110 8.945895 37 1 0 -1.011538 6.825418 10.485916 38 1 0 0.658257 5.825215 11.985889 39 1 0 3.169832 4.940020 8.605227 40 1 0 1.475244 5.923951 7.098107 41 1 0 1.961446 8.705073 2.430502 42 1 0 0.486030 10.953350 -0.909337 43 1 0 -1.558329 11.555698 0.432438 44 1 0 -0.946321 11.045121 4.900992 45 1 0 -0.210031 10.061577 6.177803 46 1 0 -0.494865 6.482317 3.614811 47 1 0 -2.270630 6.503214 3.600057 48 1 0 -1.365144 7.426833 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904435 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649052 4.244136 4.790036 0.000000 5 N 5.471990 3.865505 5.515296 2.843764 0.000000 6 N 5.994158 5.174992 6.091515 3.092332 1.352365 7 N 7.660709 5.273638 5.430597 4.464990 2.190564 8 N 2.553176 5.243590 7.421125 2.764204 4.375910 9 N 9.348824 12.642837 13.125516 8.979881 10.105620 10 C 7.269415 5.813401 5.996172 4.048512 2.083813 11 C 6.607075 3.969223 5.092683 3.780782 1.344150 12 C 4.096421 3.020835 5.802584 2.419222 1.447700 13 C 4.035569 2.883962 4.879499 1.404516 2.488619 14 C 2.848938 2.997880 5.891254 2.441350 3.846300 15 C 3.717705 3.808879 5.631689 2.954037 5.045706 16 C 1.733227 4.215247 7.178900 2.944224 4.280182 17 C 1.717993 6.318781 9.539179 4.985103 5.940100 18 C 2.539595 6.326822 8.790383 4.077715 5.343400 19 C 8.191563 11.531749 12.232536 7.950905 9.114514 20 C 3.986055 7.607121 9.481943 4.744409 6.036078 21 C 4.704283 8.679947 10.819750 6.054164 7.005169 22 C 6.078598 9.902148 11.610339 6.934969 7.903664 23 C 6.760584 10.171881 11.195517 6.736746 7.951606 24 C 6.292507 9.279594 9.908840 5.590964 7.112690 25 C 4.975485 7.966993 8.980905 4.462568 6.106368 26 C 5.265277 2.373851 3.622808 2.358889 2.976026 27 C 6.429403 3.622389 2.346930 2.646404 3.596782 28 C 7.599785 4.074760 1.344933 4.030660 4.595965 29 C 7.843672 3.614742 2.351606 4.944327 5.068707 30 C 6.923989 2.342241 3.608238 4.795957 4.646739 31 C 5.600112 1.354588 4.065380 3.685128 3.637634 32 H 8.070166 6.888206 6.621480 4.774689 3.125411 33 H 6.765015 3.342921 4.898916 4.261189 2.133152 34 H 4.126560 4.781641 5.735837 0.974299 3.239671 35 H 2.848932 2.275565 6.230873 3.357494 4.114650 36 H 2.453864 7.229566 10.618043 6.047643 6.865355 37 H 4.432327 8.684121 11.342864 6.555516 7.251578 38 H 6.777278 10.756483 12.649449 7.951780 8.741330 39 H 7.114967 9.724700 9.753424 5.780025 7.444755 40 H 4.914969 7.361374 7.989003 3.627403 5.630771 41 H 6.571628 4.511184 2.587052 2.247872 3.719042 42 H 8.877841 4.500863 2.596602 5.987763 6.030594 43 H 7.363392 2.555110 4.506558 5.765375 5.380146 44 H 4.130579 2.333290 6.146804 3.360592 2.075339 45 H 3.542147 3.868062 6.737267 2.709208 2.045972 46 H 4.208277 4.652166 5.516995 2.616228 5.170361 47 H 3.467231 4.384471 6.609489 3.938573 5.954757 48 H 4.613245 3.474530 4.914456 3.348395 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473969 6.432647 0.000000 9 N 9.129909 11.228847 7.624245 0.000000 10 C 1.320060 1.359438 5.760475 9.918981 0.000000 11 C 2.203382 1.321551 5.650334 11.284639 2.088278 12 C 2.438351 3.602059 3.345587 9.962233 3.475131 13 C 3.300429 4.376158 2.955560 9.967157 4.273120 14 C 4.630649 5.868258 2.474294 10.036519 5.726942 15 C 5.748401 6.878864 3.182260 10.375171 6.761325 16 C 4.757602 6.437141 1.302970 8.885009 6.016473 17 C 6.084705 8.072151 2.305148 7.760262 7.402772 18 C 5.281877 7.385506 1.379651 6.862023 6.589026 19 C 8.207750 10.362502 6.482002 1.159868 9.081881 20 C 5.646675 7.874076 2.463316 5.387436 6.877738 21 C 6.531752 8.782645 3.726328 4.831213 7.724890 22 C 7.239128 9.494589 4.871025 3.508717 8.326653 23 C 7.163057 9.378795 5.079504 2.595292 8.156327 24 C 6.363449 8.530970 4.247540 3.509228 7.354486 25 C 5.554215 7.739657 2.868487 4.831981 6.674806 26 C 3.992538 4.275660 4.420518 11.307953 4.589239 27 C 4.332400 4.331971 5.187300 11.481503 4.664556 28 C 5.394019 4.861293 6.538355 12.795949 5.475154 29 C 6.087869 5.318277 7.208762 13.881087 6.152443 30 C 5.851858 5.268601 6.681894 13.747061 6.095288 31 C 4.872676 4.765857 5.351243 12.525786 5.362363 32 H 2.099311 2.151382 6.394612 9.639643 1.080843 33 H 3.231543 2.148777 6.124226 12.220775 3.147861 34 H 3.267491 5.017154 1.925726 8.129041 4.390592 35 H 5.106454 6.100780 3.316512 10.930667 6.141603 36 H 6.956507 8.969970 3.347934 7.718686 8.263708 37 H 6.897205 9.102161 4.065813 5.634881 8.115450 38 H 8.057605 10.296801 5.827832 3.491394 9.115150 39 H 6.624433 8.679292 4.887649 3.492252 7.493499 40 H 5.166319 7.237162 2.525516 5.645480 6.257464 41 H 4.125362 4.412186 4.937496 10.680432 4.472156 42 H 7.023861 6.024973 8.283462 14.883550 6.960036 43 H 6.650946 5.945680 7.440731 14.656870 6.868665 44 H 3.262787 3.968661 4.036823 10.875012 4.124963 45 H 2.522767 4.196156 2.737598 9.113389 3.756316 46 H 5.645348 6.910585 3.002140 9.651455 6.643477 47 H 6.656421 7.875532 3.486556 10.576420 7.732458 48 H 6.074523 6.861004 4.184774 11.331408 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839253 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968061 2.521200 1.506484 2.487519 17 C 7.220860 4.774910 4.810174 3.917144 4.683964 18 C 6.668587 4.355298 4.256151 3.668869 4.359651 19 C 10.330655 8.891780 8.888702 8.909281 9.277102 20 C 7.372827 5.318771 5.261094 4.931364 5.495089 21 C 8.341307 6.338614 6.491757 6.137503 6.787093 22 C 9.212227 7.410177 7.553780 7.333967 7.902541 23 C 9.215858 7.603566 7.587475 7.528031 7.942539 24 C 8.348949 6.779918 6.569548 6.589149 6.879253 25 C 7.384734 5.594767 5.322034 5.229789 5.568156 26 C 3.218330 2.512422 1.526217 2.538104 3.003483 27 C 3.606201 3.567814 2.533173 3.629263 3.682305 28 C 4.237672 4.702579 3.806454 4.778949 4.684908 29 C 4.539508 5.064437 4.351046 5.133807 5.126045 30 C 4.231977 4.383440 3.849075 4.427617 4.658707 31 C 3.575027 3.107888 2.562991 3.125095 3.624952 32 H 3.131939 4.461795 5.200857 6.636537 7.615855 33 H 1.080476 2.854822 3.539238 4.812912 5.838336 34 H 4.375827 2.655589 1.924541 2.487725 3.075452 35 H 4.872432 2.749973 2.166467 1.092105 2.154477 36 H 8.144767 5.732894 5.869191 4.953813 5.683882 37 H 8.579303 6.487926 6.781014 6.303459 7.067056 38 H 10.039798 8.262441 8.510134 8.263332 8.882931 39 H 8.602686 7.243187 6.914266 7.064389 7.216315 40 H 6.852478 5.129404 4.619208 4.608381 4.789496 41 H 3.913658 3.807969 2.725465 3.871173 3.833161 42 H 5.362986 6.109020 5.433901 6.185450 6.093888 43 H 4.886561 5.066512 4.698362 5.102198 5.371721 44 H 2.733441 1.090362 2.190364 2.807753 4.226708 45 H 3.308984 1.090311 2.180512 2.762011 4.198775 46 H 6.023848 4.220625 2.781885 2.169544 1.092036 47 H 6.795305 4.715334 3.510895 2.171498 1.092344 48 H 5.800462 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613638 5.702160 0.000000 20 C 3.596574 2.537505 1.474672 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719573 1.400258 22 C 5.972909 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202699 4.266742 1.435425 2.792144 24 C 5.538499 4.939357 3.764803 2.453768 2.421024 25 C 4.155892 3.756637 2.486856 3.720075 1.399873 26 C 3.866642 6.243124 5.748522 10.258708 6.749531 27 C 4.882183 7.240851 6.554882 10.498124 7.363962 28 C 6.137851 8.534726 7.908919 11.833944 8.745475 29 C 6.585746 8.991435 8.551316 12.879553 9.539210 30 C 5.874215 8.214205 7.955361 12.693981 9.079916 31 C 4.527826 6.848387 6.598258 11.451288 7.747348 32 H 6.812720 8.022368 7.120184 8.897804 7.200382 33 H 5.697672 7.608859 7.193525 11.235569 8.050070 34 H 2.452594 4.194870 3.175120 7.071899 3.772054 35 H 2.120057 4.267351 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822884 2.753566 2.729235 4.584730 2.161153 38 H 6.859490 5.077101 4.648593 2.675414 3.403667 39 H 6.179938 5.875687 4.633378 2.675762 3.403989 40 H 3.778714 4.023037 2.686530 4.593561 2.150956 41 H 4.904082 7.143392 6.283378 9.740151 6.905390 42 H 7.650928 10.059240 9.629152 13.898190 10.611102 43 H 6.517836 8.773334 8.654936 13.585789 9.854570 44 H 3.356157 5.095525 4.951156 9.787922 6.059449 45 H 2.579626 3.931015 3.509178 8.029974 4.423487 46 H 2.771812 4.805731 4.202338 8.590460 5.102805 47 H 2.697410 4.501041 4.416712 9.468523 5.611704 48 H 3.440360 5.716469 5.412472 10.249633 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042376 8.997993 7.904708 6.702559 27 C 8.678800 9.581033 9.337511 8.131721 7.056591 28 C 10.061997 10.964326 10.698005 9.472060 8.421354 29 C 10.818285 11.820303 11.680844 10.510352 9.378141 30 C 10.293813 11.396384 11.419521 10.343130 9.121280 31 C 8.937340 10.064355 10.147689 9.121942 7.867680 32 H 7.958748 8.392509 8.116765 7.367828 6.879408 33 H 9.047082 10.005576 10.068152 9.183593 8.136055 34 H 5.091479 5.978188 5.818179 4.709138 3.526680 35 H 6.793390 8.061472 8.385693 7.534679 6.162442 36 H 2.942654 4.262006 5.272421 5.281550 4.281338 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146831 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238909 9.026211 8.650755 7.392225 6.418938 42 H 11.896282 12.887151 12.719681 11.529539 10.419259 43 H 11.021478 12.176223 12.282707 11.252643 9.998051 44 H 6.996745 8.149106 8.469478 7.717623 6.493459 45 H 5.341771 6.429192 6.724720 6.024401 4.851698 46 H 6.461549 7.448708 7.319076 6.159422 4.927935 47 H 6.817036 7.974632 8.117520 7.145051 5.828666 48 H 7.844091 8.946229 8.938042 7.824654 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559251 5.492093 6.269262 7.036553 7.090124 33 H 3.050279 3.544660 3.919441 3.900458 3.445954 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758509 4.040212 4.998744 5.055821 4.099580 36 H 7.296778 8.316047 9.604892 10.031242 9.209537 37 H 8.304548 9.118237 10.487068 11.128987 10.480184 38 H 10.013695 10.597167 11.981345 12.807198 12.337560 39 H 8.131742 8.174310 9.461581 10.592666 10.567072 40 H 5.898163 6.137401 7.480419 8.486089 8.320241 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993139 4.928732 4.988020 4.059297 45 H 3.461362 4.469105 5.690039 6.121689 5.431060 46 H 3.332400 3.678417 4.770588 5.476002 5.248159 47 H 4.010132 4.742977 5.666649 5.989809 5.425334 48 H 2.668730 3.205901 3.956612 4.270780 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399136 0.000000 33 H 2.983701 4.162757 0.000000 34 H 4.434742 5.026421 4.940790 0.000000 35 H 2.823936 7.125604 4.717496 3.490635 0.000000 36 H 7.846059 8.836536 8.537589 5.235119 5.212419 37 H 9.101535 8.416459 9.218541 5.621949 6.806308 38 H 10.990887 9.139013 10.837211 6.998903 8.928226 39 H 9.422369 7.415702 9.463963 4.995834 8.072155 40 H 7.124665 6.526360 7.564032 2.752198 5.623873 41 H 3.367027 5.154298 4.127943 3.169634 4.522691 42 H 3.386795 7.794873 4.662449 6.930415 6.063095 43 H 2.135611 7.882631 3.961383 6.556478 4.572285 44 H 2.821869 5.161065 2.695783 3.633810 2.562413 45 H 4.113929 4.605661 3.796525 2.540019 3.070404 46 H 4.258871 7.390184 6.180676 2.647533 3.061409 47 H 4.432540 8.586681 6.758134 3.888605 2.512408 48 H 3.076589 7.833221 5.640900 3.742596 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726902 2.457344 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747523 4.298137 4.956574 2.472076 0.000000 41 H 8.219127 8.789849 10.064657 7.332329 5.455050 42 H 11.095166 12.212056 13.878555 11.571078 9.507500 43 H 9.719625 11.124161 13.085638 11.528972 9.238522 44 H 5.985594 7.000109 8.945270 8.242350 6.075992 45 H 4.836512 5.447475 7.241171 6.598955 4.561476 46 H 5.816591 6.899040 8.475636 6.380668 4.040600 47 H 5.393012 7.007438 8.908437 7.556052 5.157856 48 H 6.714290 8.125817 9.936720 8.085666 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984979 4.539077 0.000000 45 H 4.538467 7.176859 6.087653 1.771928 0.000000 46 H 3.518053 6.435853 6.082570 4.762064 4.411481 47 H 4.911875 6.909234 6.005729 4.906643 4.853122 48 H 3.563949 5.171990 4.573544 4.424023 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723804282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299240026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000005 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3670 3471. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2708 2643. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 0.000002018 0.000001354 2 9 0.000000359 0.000001920 0.000001176 3 9 -0.000001564 -0.000000510 -0.000000708 4 8 -0.000000484 -0.000000378 -0.000000311 5 7 0.000001385 -0.000000516 0.000000071 6 7 0.000001657 -0.000001156 -0.000000582 7 7 0.000002221 -0.000001320 -0.000000547 8 7 -0.000000147 0.000000485 0.000000118 9 7 -0.000000008 -0.000003075 -0.000002043 10 6 0.000002189 -0.000001780 -0.000000510 11 6 0.000001748 -0.000000759 0.000000288 12 6 0.000000967 0.000000298 0.000000514 13 6 0.000000064 0.000000796 0.000000070 14 6 -0.000000590 0.000001147 0.000000799 15 6 -0.000001731 0.000001498 0.000000511 16 6 -0.000000626 0.000001111 0.000000638 17 6 -0.000000109 0.000001171 0.000000736 18 6 0.000000012 0.000000466 0.000000264 19 6 -0.000000320 -0.000002379 -0.000001587 20 6 0.000000070 -0.000000271 -0.000000206 21 6 0.000000542 -0.000000424 -0.000000055 22 6 0.000000580 -0.000001102 -0.000000694 23 6 0.000000051 -0.000001880 -0.000001091 24 6 -0.000000757 -0.000001766 -0.000000960 25 6 -0.000000467 -0.000000873 -0.000000764 26 6 -0.000000281 0.000000338 0.000000125 27 6 -0.000001038 -0.000000102 -0.000000239 28 6 -0.000001150 -0.000000038 -0.000000016 29 6 -0.000000754 0.000000752 0.000000146 30 6 -0.000000281 0.000001373 0.000000743 31 6 -0.000000094 0.000001180 0.000000905 32 1 0.000002273 -0.000002341 -0.000001065 33 1 0.000001822 0.000000014 0.000000431 34 1 -0.000000422 -0.000000362 -0.000000351 35 1 -0.000000200 0.000001732 0.000001104 36 1 0.000000401 0.000001458 0.000000972 37 1 0.000000987 0.000000119 0.000000320 38 1 0.000000908 -0.000001105 -0.000000556 39 1 -0.000001044 -0.000002202 -0.000001639 40 1 -0.000001022 -0.000000939 -0.000000809 41 1 -0.000001102 -0.000000597 -0.000000613 42 1 -0.000001029 0.000000783 0.000000320 43 1 -0.000000117 0.000001939 0.000001161 44 1 0.000001450 0.000000825 0.000000809 45 1 0.000001321 0.000000348 0.000000439 46 1 -0.000001987 0.000000716 0.000000035 47 1 -0.000002056 0.000001890 0.000000759 48 1 -0.000001918 0.000001500 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000260 RMS 0.000000075 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -6.32D-11 DEPred=-1.01D-11 R= 6.26D+00 Trust test= 6.26D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00141 0.00275 0.00415 0.00522 Eigenvalues --- 0.00786 0.00905 0.00968 0.01080 0.01180 Eigenvalues --- 0.01572 0.01663 0.01862 0.01890 0.01923 Eigenvalues --- 0.01944 0.01992 0.02111 0.02121 0.02177 Eigenvalues --- 0.02186 0.02209 0.02230 0.02259 0.02294 Eigenvalues --- 0.02365 0.02441 0.02536 0.02590 0.02792 Eigenvalues --- 0.03000 0.03463 0.03672 0.04127 0.04527 Eigenvalues --- 0.04799 0.05008 0.05260 0.05356 0.05474 Eigenvalues --- 0.05552 0.05953 0.06192 0.06916 0.07630 Eigenvalues --- 0.08109 0.08680 0.09370 0.10027 0.10615 Eigenvalues --- 0.10817 0.11630 0.12644 0.13064 0.13684 Eigenvalues --- 0.14207 0.14594 0.14827 0.15288 0.15427 Eigenvalues --- 0.15569 0.15657 0.15885 0.16098 0.16152 Eigenvalues --- 0.16308 0.16658 0.17948 0.19241 0.19791 Eigenvalues --- 0.20934 0.21102 0.21346 0.21907 0.22288 Eigenvalues --- 0.22401 0.22932 0.23464 0.23652 0.24347 Eigenvalues --- 0.24734 0.25067 0.25455 0.26493 0.27204 Eigenvalues --- 0.28308 0.28398 0.29007 0.29987 0.30455 Eigenvalues --- 0.30852 0.31623 0.32860 0.33831 0.34084 Eigenvalues --- 0.34332 0.34580 0.34971 0.35078 0.35142 Eigenvalues --- 0.35339 0.35444 0.35486 0.35521 0.35577 Eigenvalues --- 0.35639 0.35909 0.36159 0.36308 0.36810 Eigenvalues --- 0.37364 0.38402 0.38901 0.39811 0.40854 Eigenvalues --- 0.42302 0.42553 0.43331 0.43537 0.44689 Eigenvalues --- 0.44807 0.45441 0.46253 0.46780 0.47726 Eigenvalues --- 0.48098 0.48673 0.49313 0.50969 0.51158 Eigenvalues --- 0.51980 0.52114 0.54016 0.54835 0.58959 Eigenvalues --- 0.59696 0.64440 1.27447 Eigenvalue 1 is 1.86D-10 Eigenvector: D75 D18 D80 D94 D76 1 0.21459 0.18975 0.18404 0.17471 0.17301 D17 D51 D53 D19 D49 1 0.17091 -0.17063 -0.16997 0.16640 -0.16331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-3.21450530D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19089 0.14155 0.33282 0.23922 0.09553 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.819981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927855 6.677461 2 9 0 -2.006633 10.812451 2.835596 3 9 0 2.412507 9.468881 0.000283 4 8 0 1.072992 8.393398 4.471689 5 7 0 1.117132 11.170056 5.084230 6 7 0 2.152178 10.906944 5.913894 7 7 0 2.698830 12.551843 4.461760 8 7 0 -0.511449 7.358170 6.486301 9 7 0 3.789856 4.281555 11.978324 10 6 0 3.071484 11.760100 5.502118 11 6 0 1.463187 12.146034 4.227229 12 6 0 -0.104863 10.396226 5.145461 13 6 0 -0.064429 9.169052 4.193657 14 6 0 -1.365219 8.319590 4.372329 15 6 0 -1.373919 7.104409 3.433674 16 6 0 -1.499466 7.859422 5.800516 17 6 0 -2.209281 7.235696 8.040673 18 6 0 -0.890992 7.007047 7.765400 19 6 0 2.997838 4.743920 11.268240 20 6 0 0.109626 6.428805 8.681402 21 6 0 -0.108399 6.398280 10.064245 22 6 0 0.832831 5.843371 10.916332 23 6 0 2.017465 5.315877 10.389504 24 6 0 2.251182 5.348593 9.010397 25 6 0 1.300483 5.902333 8.167269 26 6 0 0.062704 9.652299 2.751560 27 6 0 1.188247 9.325192 1.997436 28 6 0 1.313652 9.799297 0.701843 29 6 0 0.353467 10.599917 0.105921 30 6 0 -0.775092 10.932394 0.846873 31 6 0 -0.898898 10.457698 2.141347 32 1 0 4.042800 11.817548 5.972720 33 1 0 0.793170 12.525539 3.469284 34 1 0 0.904151 7.946048 5.320588 35 1 0 -2.219749 8.957262 4.136010 36 1 0 -2.757806 7.022107 8.945895 37 1 0 -1.011534 6.825421 10.485918 38 1 0 0.658263 5.825218 11.985888 39 1 0 3.169832 4.940022 8.605222 40 1 0 1.475243 5.923955 7.098105 41 1 0 1.961441 8.705065 2.430502 42 1 0 0.486038 10.953351 -0.909336 43 1 0 -1.558321 11.555705 0.432436 44 1 0 -0.946323 11.045122 4.900988 45 1 0 -0.210038 10.061579 6.177802 46 1 0 -0.494868 6.482315 3.614812 47 1 0 -2.270633 6.503213 3.600057 48 1 0 -1.365146 7.426832 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904443 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649051 4.244138 4.790035 0.000000 5 N 5.471988 3.865506 5.515298 2.843763 0.000000 6 N 5.994154 5.174993 6.091518 3.092332 1.352365 7 N 7.660708 5.273639 5.430600 4.464988 2.190564 8 N 2.553176 5.243594 7.421122 2.764201 4.375906 9 N 9.348824 12.642839 13.125506 8.979876 10.105614 10 C 7.269412 5.813403 5.996176 4.048511 2.083813 11 C 6.607074 3.969224 5.092684 3.780780 1.344149 12 C 4.096421 3.020836 5.802584 2.419221 1.447700 13 C 4.035569 2.883964 4.879498 1.404517 2.488619 14 C 2.848939 2.997885 5.891254 2.441351 3.846300 15 C 3.717706 3.808884 5.631689 2.954037 5.045706 16 C 1.733227 4.215252 7.178899 2.944223 4.280181 17 C 1.717993 6.318788 9.539178 4.985101 5.940099 18 C 2.539594 6.326826 8.790380 4.077712 5.343396 19 C 8.191563 11.531751 12.232527 7.950901 9.114508 20 C 3.986054 7.607125 9.481938 4.744405 6.036073 21 C 4.704283 8.679952 10.819745 6.054161 7.005164 22 C 6.078598 9.902152 11.610332 6.934965 7.903658 23 C 6.760584 10.171884 11.195508 6.736743 7.951600 24 C 6.292506 9.279596 9.908832 5.590961 7.112685 25 C 4.975485 7.966996 8.980898 4.462564 6.106362 26 C 5.265279 2.373851 3.622808 2.358889 2.976030 27 C 6.429402 3.622389 2.346930 2.646403 3.596786 28 C 7.599786 4.074760 1.344933 4.030659 4.595967 29 C 7.843676 3.614742 2.351606 4.944327 5.068708 30 C 6.923995 2.342241 3.608238 4.795957 4.646739 31 C 5.600116 1.354588 4.065380 3.685129 3.637635 32 H 8.070162 6.888207 6.621487 4.774689 3.125411 33 H 6.765018 3.342921 4.898916 4.261186 2.133151 34 H 4.126558 4.781644 5.735835 0.974300 3.239669 35 H 2.848934 2.275571 6.230874 3.357494 4.114651 36 H 2.453863 7.229573 10.618042 6.047642 6.865354 37 H 4.432328 8.684127 11.342860 6.555513 7.251573 38 H 6.777278 10.756487 12.649441 7.951775 8.741324 39 H 7.114966 9.724701 9.753414 5.780021 7.444749 40 H 4.914968 7.361375 7.988995 3.627398 5.630766 41 H 6.571626 4.511185 2.587052 2.247871 3.719047 42 H 8.877847 4.500864 2.596602 5.987763 6.030594 43 H 7.363400 2.555109 4.506558 5.765375 5.380145 44 H 4.130582 2.333289 6.146803 3.360591 2.075339 45 H 3.542145 3.868062 6.737268 2.709210 2.045972 46 H 4.208277 4.652171 5.516994 2.616230 5.170363 47 H 3.467232 4.384476 6.609490 3.938574 5.954758 48 H 4.613247 3.474534 4.914456 3.348396 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473964 6.432643 0.000000 9 N 9.129900 11.228835 7.624244 0.000000 10 C 1.320060 1.359438 5.760470 9.918968 0.000000 11 C 2.203382 1.321551 5.650330 11.284631 2.088278 12 C 2.438351 3.602059 3.345586 9.962231 3.475132 13 C 3.300429 4.376158 2.955559 9.967155 4.273120 14 C 4.630649 5.868259 2.474294 10.036518 5.726943 15 C 5.748402 6.878865 3.182261 10.375169 6.761326 16 C 4.757599 6.437140 1.302971 8.885008 6.016470 17 C 6.084700 8.072149 2.305148 7.760263 7.402768 18 C 5.281870 7.385501 1.379651 6.862024 6.589019 19 C 8.207742 10.362492 6.482001 1.159868 9.081870 20 C 5.646667 7.874068 2.463315 5.387436 6.877729 21 C 6.531743 8.782637 3.726328 4.831213 7.724880 22 C 7.239118 9.494580 4.871025 3.508717 8.326642 23 C 7.163049 9.378785 5.079504 2.595292 8.156317 24 C 6.363443 8.530961 4.247540 3.509227 7.354477 25 C 5.554208 7.739649 2.868486 4.831981 6.674797 26 C 3.992542 4.275663 4.420517 11.307950 4.589243 27 C 4.332406 4.331977 5.187297 11.481497 4.664563 28 C 5.394023 4.861297 6.538352 12.795941 5.475159 29 C 6.087871 5.318278 7.208762 13.881081 6.152446 30 C 5.851859 5.268601 6.681895 13.747058 6.095289 31 C 4.872678 4.765858 5.351244 12.525784 5.362366 32 H 2.099312 2.151382 6.394606 9.639629 1.080842 33 H 3.231543 2.148777 6.124224 12.220767 3.147861 34 H 3.267490 5.017151 1.925723 8.129037 4.390590 35 H 5.106455 6.100782 3.316512 10.930667 6.141604 36 H 6.956503 8.969968 3.347934 7.718687 8.263704 37 H 6.897196 9.102153 4.065814 5.634880 8.115439 38 H 8.057595 10.296790 5.827832 3.491394 9.115137 39 H 6.624427 8.679282 4.887648 3.492252 7.493490 40 H 5.166312 7.237153 2.525515 5.645480 6.257456 41 H 4.125369 4.412193 4.937491 10.680423 4.472165 42 H 7.023862 6.024972 8.283462 14.883543 6.960037 43 H 6.650945 5.945677 7.440733 14.656868 6.868664 44 H 3.262787 3.968661 4.036824 10.875013 4.124964 45 H 2.522767 4.196156 2.737597 9.113390 3.756315 46 H 5.645350 6.910586 3.002140 9.651452 6.643479 47 H 6.656421 7.875532 3.486558 10.576420 7.732458 48 H 6.074523 6.861005 4.184774 11.331406 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760527 2.549244 1.563830 0.000000 15 C 5.839254 3.921323 2.560290 1.535517 0.000000 16 C 5.443123 2.968061 2.521201 1.506485 2.487519 17 C 7.220859 4.774911 4.810175 3.917144 4.683963 18 C 6.668583 4.355297 4.256150 3.668868 4.359651 19 C 10.330648 8.891779 8.888700 8.909280 9.277101 20 C 7.372821 5.318770 5.261093 4.931363 5.495088 21 C 8.341302 6.338613 6.491757 6.137503 6.787093 22 C 9.212221 7.410176 7.553779 7.333966 7.902540 23 C 9.215851 7.603565 7.587473 7.528030 7.942538 24 C 8.348942 6.779917 6.569547 6.589147 6.879251 25 C 7.384728 5.594765 5.322032 5.229787 5.568154 26 C 3.218333 2.512423 1.526217 2.538104 3.003483 27 C 3.606205 3.567815 2.533173 3.629261 3.682302 28 C 4.237674 4.702580 3.806453 4.778949 4.684908 29 C 4.539509 5.064437 4.351046 5.133810 5.126048 30 C 4.231976 4.383439 3.849075 4.427621 4.658712 31 C 3.575029 3.107889 2.562991 3.125099 3.624955 32 H 3.131939 4.461796 5.200858 6.636537 7.615856 33 H 1.080476 2.854822 3.539237 4.812914 5.838338 34 H 4.375825 2.655589 1.924541 2.487724 3.075452 35 H 4.872434 2.749973 2.166467 1.092105 2.154476 36 H 8.144767 5.732895 5.869192 4.953813 5.683881 37 H 8.579298 6.487926 6.781014 6.303460 7.067058 38 H 10.039791 8.262440 8.510133 8.263332 8.882931 39 H 8.602678 7.243186 6.914264 7.064387 7.216312 40 H 6.852470 5.129402 4.619206 4.608379 4.789494 41 H 3.913662 3.807971 2.725464 3.871170 3.833156 42 H 5.362985 6.109019 5.433901 6.185453 6.093893 43 H 4.886559 5.066511 4.698362 5.102203 5.371728 44 H 2.733441 1.090361 2.190364 2.807753 4.226709 45 H 3.308983 1.090311 2.180513 2.762011 4.198775 46 H 6.023848 4.220627 2.781887 2.169545 1.092036 47 H 6.795306 4.715334 3.510896 2.171498 1.092344 48 H 5.800462 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034767 2.503545 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420883 23 C 6.316426 5.202700 4.266743 1.435424 2.792145 24 C 5.538498 4.939357 3.764803 2.453768 2.421024 25 C 4.155891 3.756637 2.486856 3.720075 1.399873 26 C 3.866642 6.243125 5.748521 10.258706 6.749529 27 C 4.882182 7.240849 6.554879 10.498118 7.363958 28 C 6.137851 8.534726 7.908917 11.833938 8.745471 29 C 6.585748 8.991437 8.551316 12.879548 9.539208 30 C 5.874219 8.214209 7.955363 12.693979 9.079916 31 C 4.527829 6.848391 6.598260 11.451287 7.747349 32 H 6.812717 8.022363 7.120177 8.897791 7.200372 33 H 5.697672 7.608860 7.193523 11.235563 8.050066 34 H 2.452592 4.194868 3.175117 7.071896 3.772050 35 H 2.120057 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611419 2.940090 37 H 4.822886 2.753569 2.729237 4.584729 2.161153 38 H 6.859490 5.077102 4.648594 2.675413 3.403667 39 H 6.179937 5.875686 4.633377 2.675762 3.403989 40 H 3.778713 4.023036 2.686530 4.593561 2.150956 41 H 4.904079 7.143388 6.283373 9.740144 6.905384 42 H 7.650930 10.059243 9.629152 13.898184 10.611100 43 H 6.517841 8.773340 8.654939 13.585788 9.854571 44 H 3.356158 5.095529 4.951158 9.787924 6.059450 45 H 2.579625 3.931015 3.509178 8.029976 4.423488 46 H 2.771813 4.805730 4.202338 8.590458 5.102804 47 H 2.697411 4.501041 4.416712 9.468523 5.611705 48 H 3.440360 5.716469 5.412471 10.249631 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005828 9.042375 8.997991 7.904706 6.702556 27 C 8.678796 9.581028 9.337506 8.131715 7.056586 28 C 10.061994 10.964321 10.698000 9.472054 8.421348 29 C 10.818285 11.820300 11.680841 10.510348 9.378138 30 C 10.293814 11.396384 11.419520 10.343128 9.121279 31 C 8.937342 10.064356 10.147689 9.121941 7.867679 32 H 7.958736 8.392495 8.116753 7.367818 6.879398 33 H 9.047079 10.005572 10.068146 9.183588 8.136049 34 H 5.091475 5.978184 5.818176 4.709135 3.526676 35 H 6.793391 8.061472 8.385694 7.534678 6.162441 36 H 2.942656 4.262009 5.272423 5.281550 4.281338 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238903 9.026204 8.650749 7.392217 6.418931 42 H 11.896281 12.887148 12.719676 11.529534 10.419255 43 H 11.021481 12.176224 12.282707 11.252643 9.998051 44 H 6.996748 8.149108 8.469480 7.717624 6.493459 45 H 5.341772 6.429193 6.724722 6.024403 4.851699 46 H 6.461548 7.448707 7.319074 6.159420 4.927934 47 H 6.817037 7.974633 8.117521 7.145050 5.828666 48 H 7.844090 8.946228 8.938041 7.824652 6.542576 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559257 5.492102 6.269269 7.036557 7.090126 33 H 3.050281 3.544663 3.919442 3.900457 3.445953 34 H 3.196754 3.609167 4.993499 5.876991 5.634913 35 H 2.758509 4.040211 4.998745 5.055825 4.099585 36 H 7.296779 8.316045 9.604892 10.031245 9.209541 37 H 8.304549 9.118235 10.487066 11.128988 10.480187 38 H 10.013693 10.597163 11.981340 12.807195 12.337560 39 H 8.131738 8.174303 9.461573 10.592660 10.567068 40 H 5.898159 6.137394 7.480412 8.486085 8.320239 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993139 4.928731 4.988018 4.059295 45 H 3.461363 4.469108 5.690040 6.121690 5.431059 46 H 3.332400 3.678414 4.770588 5.476005 5.248163 47 H 4.010131 4.742974 5.666649 5.989813 5.425339 48 H 2.668728 3.205897 3.956612 4.270783 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399139 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434743 5.026420 4.940788 0.000000 35 H 2.823940 7.125606 4.717500 3.490635 0.000000 36 H 7.846063 8.836530 8.537591 5.235116 5.212420 37 H 9.101538 8.416447 9.218539 5.621947 6.806310 38 H 10.990887 9.138998 10.837206 6.998900 8.928227 39 H 9.422367 7.415693 9.463955 4.995831 8.072154 40 H 7.124663 6.526352 7.564026 2.752194 5.623871 41 H 3.367027 5.154309 4.127946 3.169632 4.522689 42 H 3.386796 7.794875 4.662447 6.930415 6.063099 43 H 2.135611 7.882630 3.961380 6.556479 4.572291 44 H 2.821867 5.161066 2.695783 3.633811 2.562414 45 H 4.113929 4.605660 3.796524 2.540021 3.070403 46 H 4.258874 7.390187 6.180677 2.647535 3.061409 47 H 4.432543 8.586682 6.758135 3.888605 2.512407 48 H 3.076591 7.833223 5.640901 3.742596 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291902 4.957375 4.303540 0.000000 40 H 4.747523 4.298136 4.956574 2.472075 0.000000 41 H 8.219124 8.789845 10.064651 7.332321 5.455042 42 H 11.095169 12.212057 13.878552 11.571071 9.507495 43 H 9.719632 11.124165 13.085639 11.528969 9.238521 44 H 5.985599 7.000112 8.945272 8.242350 6.075991 45 H 4.836513 5.447475 7.241171 6.598957 4.561476 46 H 5.816589 6.899041 8.475635 6.380665 4.040598 47 H 5.393012 7.007441 8.908438 7.556051 5.157855 48 H 6.714289 8.125818 9.936719 8.085662 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984977 4.539074 0.000000 45 H 4.538470 7.176859 6.087652 1.771927 0.000000 46 H 3.518048 6.435857 6.082576 4.762066 4.411483 47 H 4.911869 6.909239 6.005737 4.906644 4.853122 48 H 3.563944 5.171995 4.573551 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724337223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299772992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3102 1624. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001924 0.000001003 2 9 0.000000360 0.000001827 0.000001348 3 9 -0.000001698 -0.000000580 -0.000000700 4 8 -0.000000472 -0.000000359 -0.000000388 5 7 0.000001456 -0.000000495 -0.000000027 6 7 0.000001655 -0.000001177 -0.000000466 7 7 0.000002122 -0.000001281 -0.000000455 8 7 -0.000000510 0.000000339 0.000000018 9 7 -0.000000030 -0.000003186 -0.000001897 10 6 0.000002043 -0.000001791 -0.000000544 11 6 0.000001765 -0.000000555 0.000000151 12 6 0.000001183 0.000000387 0.000000341 13 6 -0.000000218 0.000000289 0.000000333 14 6 -0.000000532 0.000001324 0.000000798 15 6 -0.000001752 0.000001448 0.000000507 16 6 -0.000000222 0.000001216 0.000000645 17 6 0.000000308 0.000001360 0.000000928 18 6 -0.000000140 0.000000367 0.000000516 19 6 -0.000000205 -0.000002289 -0.000001736 20 6 0.000000000 -0.000000316 -0.000000032 21 6 0.000000485 -0.000000323 -0.000000185 22 6 0.000000731 -0.000001181 -0.000000660 23 6 -0.000000249 -0.000001808 -0.000001021 24 6 -0.000000588 -0.000001600 -0.000001206 25 6 -0.000000378 -0.000001077 -0.000000701 26 6 -0.000000376 0.000000621 0.000000367 27 6 -0.000000748 0.000000042 -0.000000305 28 6 -0.000000992 0.000000032 -0.000000115 29 6 -0.000000898 0.000000745 0.000000318 30 6 -0.000000248 0.000001280 0.000000671 31 6 0.000000075 0.000001163 0.000000803 32 1 0.000002367 -0.000002485 -0.000001089 33 1 0.000001751 -0.000000004 0.000000363 34 1 -0.000000434 -0.000000289 -0.000000443 35 1 -0.000000262 0.000001818 0.000001081 36 1 0.000000476 0.000001483 0.000001031 37 1 0.000000858 0.000000147 0.000000278 38 1 0.000000859 -0.000001118 -0.000000497 39 1 -0.000001026 -0.000002256 -0.000001656 40 1 -0.000000981 -0.000000978 -0.000000849 41 1 -0.000001105 -0.000000583 -0.000000602 42 1 -0.000001046 0.000000776 0.000000280 43 1 -0.000000139 0.000001848 0.000001157 44 1 0.000001430 0.000000949 0.000000840 45 1 0.000001254 0.000000169 0.000000448 46 1 -0.000002008 0.000000792 0.000000084 47 1 -0.000002015 0.000001906 0.000000755 48 1 -0.000001931 0.000001478 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000414 RMS 0.000000085 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -1.29D-10 DEPred=-5.82D-12 R= 2.21D+01 Trust test= 2.21D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00175 0.00391 0.00510 0.00752 Eigenvalues --- 0.00774 0.00937 0.01062 0.01321 0.01567 Eigenvalues --- 0.01691 0.01795 0.01870 0.01897 0.01987 Eigenvalues --- 0.02015 0.02105 0.02125 0.02148 0.02185 Eigenvalues --- 0.02191 0.02211 0.02258 0.02337 0.02369 Eigenvalues --- 0.02424 0.02447 0.02680 0.02819 0.02897 Eigenvalues --- 0.03321 0.03469 0.03760 0.04373 0.04779 Eigenvalues --- 0.04887 0.05112 0.05360 0.05479 0.05601 Eigenvalues --- 0.05895 0.06359 0.06483 0.07245 0.07442 Eigenvalues --- 0.08256 0.08774 0.09000 0.10372 0.10519 Eigenvalues --- 0.11581 0.12394 0.12809 0.13382 0.13890 Eigenvalues --- 0.14454 0.14768 0.15110 0.15207 0.15397 Eigenvalues --- 0.15682 0.15768 0.15998 0.16128 0.16227 Eigenvalues --- 0.16516 0.17707 0.17847 0.18957 0.19515 Eigenvalues --- 0.20433 0.20830 0.21847 0.22048 0.22589 Eigenvalues --- 0.22613 0.23089 0.23236 0.23666 0.24412 Eigenvalues --- 0.24834 0.25293 0.25795 0.26319 0.27332 Eigenvalues --- 0.27994 0.28810 0.29776 0.30091 0.30522 Eigenvalues --- 0.30878 0.31876 0.33565 0.33995 0.34165 Eigenvalues --- 0.34259 0.34497 0.34891 0.35051 0.35160 Eigenvalues --- 0.35347 0.35449 0.35494 0.35509 0.35605 Eigenvalues --- 0.35632 0.35793 0.36056 0.36363 0.36990 Eigenvalues --- 0.37608 0.38062 0.39165 0.39882 0.40827 Eigenvalues --- 0.41778 0.42996 0.43349 0.43845 0.44099 Eigenvalues --- 0.44712 0.45531 0.46859 0.47391 0.47775 Eigenvalues --- 0.48126 0.49086 0.50464 0.51065 0.51560 Eigenvalues --- 0.52467 0.52873 0.54243 0.55201 0.59231 Eigenvalues --- 0.59748 0.65265 1.27867 Eigenvalue 1 is 2.64D-09 Eigenvector: D80 D94 D87 D63 A85 1 0.25706 0.21380 -0.21312 0.18096 -0.17826 D64 D71 D88 D50 D52 1 0.16826 -0.16244 -0.15791 -0.15670 -0.15658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-3.62109981D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.25294 -0.17509 0.54102 0.41072 0.47628 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27531 R2 3.24654 0.00000 0.00000 0.00001 0.00002 3.24655 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54154 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64609 R34 2.64538 0.00000 0.00000 -0.00001 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 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0.00000 -0.00001 -0.00001 -3.13979 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 0.000024 0.000004 NO Predicted change in Energy=-1.912916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992929 7.927844 6.677462 2 9 0 -2.006631 10.812441 2.835587 3 9 0 2.412530 9.468874 0.000310 4 8 0 1.072964 8.393368 4.471697 5 7 0 1.117137 11.170056 5.084228 6 7 0 2.152178 10.906947 5.913897 7 7 0 2.698833 12.551849 4.461770 8 7 0 -0.511471 7.358179 6.486302 9 7 0 3.789915 4.281605 11.978270 10 6 0 3.071485 11.760108 5.502132 11 6 0 1.463196 12.146041 4.227234 12 6 0 -0.104855 10.396224 5.145456 13 6 0 -0.064441 9.169035 4.193659 14 6 0 -1.365239 8.319597 4.372338 15 6 0 -1.373948 7.104410 3.433688 16 6 0 -1.499492 7.859426 5.800522 17 6 0 -2.209292 7.235687 8.040678 18 6 0 -0.891002 7.007052 7.765404 19 6 0 2.997861 4.743944 11.268210 20 6 0 0.109629 6.428821 8.681393 21 6 0 -0.108393 6.398292 10.064231 22 6 0 0.832838 5.843377 10.916314 23 6 0 2.017470 5.315891 10.389484 24 6 0 2.251186 5.348619 9.010377 25 6 0 1.300480 5.902350 8.167254 26 6 0 0.062705 9.652282 2.751563 27 6 0 1.188256 9.325180 1.997451 28 6 0 1.313676 9.799292 0.701862 29 6 0 0.353497 10.599914 0.105936 30 6 0 -0.775070 10.932390 0.846876 31 6 0 -0.898890 10.457686 2.141347 32 1 0 4.042799 11.817554 5.972736 33 1 0 0.793184 12.525547 3.469287 34 1 0 0.904116 7.946012 5.320592 35 1 0 -2.219765 8.957274 4.136018 36 1 0 -2.757826 7.022079 8.945891 37 1 0 -1.011546 6.825401 10.485900 38 1 0 0.658267 5.825207 11.985869 39 1 0 3.169831 4.940037 8.605199 40 1 0 1.475234 5.923962 7.098088 41 1 0 1.961443 8.705051 2.430527 42 1 0 0.486076 10.953353 -0.909318 43 1 0 -1.558297 11.555697 0.432429 44 1 0 -0.946311 11.045123 4.900982 45 1 0 -0.210020 10.061572 6.177800 46 1 0 -0.494904 6.482310 3.614842 47 1 0 -2.270669 6.503221 3.600067 48 1 0 -1.365160 7.426823 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904456 0.000000 3 F 8.728007 5.419682 0.000000 4 O 4.649043 4.244134 4.790036 0.000000 5 N 5.472017 3.865514 5.515277 2.843790 0.000000 6 N 5.994180 5.174999 6.091498 3.092365 1.352363 7 N 7.660735 5.273652 5.430592 4.465032 2.190563 8 N 2.553173 5.243582 7.421112 2.764180 4.375910 9 N 9.348828 12.642801 13.125413 8.979814 10.105559 10 C 7.269440 5.813415 5.996166 4.048557 2.083814 11 C 6.607106 3.969241 5.092676 3.780819 1.344151 12 C 4.096451 3.020842 5.802562 2.419223 1.447698 13 C 4.035576 2.883964 4.879494 1.404512 2.488640 14 C 2.848937 2.997876 5.891265 2.441342 3.846309 15 C 3.717689 3.808873 5.631713 2.954024 5.045718 16 C 1.733222 4.215250 7.178906 2.944215 4.280198 17 C 1.718001 6.318799 9.539176 4.985084 5.940116 18 C 2.539600 6.326825 8.790368 4.077689 5.343400 19 C 8.191565 11.531727 12.232463 7.950857 9.114476 20 C 3.986059 7.607110 9.481902 4.744365 6.036056 21 C 4.704283 8.679938 10.819705 6.054121 7.005147 22 C 6.078599 9.902138 11.610288 6.934927 7.903642 23 C 6.760584 10.171864 11.195457 6.736703 7.951577 24 C 6.292506 9.279569 9.908776 5.590915 7.112654 25 C 4.975486 7.966973 8.980853 4.462520 6.106340 26 C 5.265289 2.373854 3.622803 2.358887 2.976037 27 C 6.429413 3.622392 2.346927 2.646404 3.596779 28 C 7.599800 4.074763 1.344927 4.030659 4.595950 29 C 7.843690 3.614743 2.351601 4.944324 5.068688 30 C 6.924011 2.342243 3.608233 4.795955 4.646728 31 C 5.600129 1.354589 4.065376 3.685125 3.637635 32 H 8.070189 6.888219 6.621476 4.774735 3.125412 33 H 6.765051 3.342944 4.898911 4.261221 2.133152 34 H 4.126546 4.781644 5.735837 0.974301 3.239708 35 H 2.848938 2.275564 6.230888 3.357489 4.114659 36 H 2.453865 7.229589 10.618041 6.047628 6.865383 37 H 4.432319 8.684122 11.342832 6.555482 7.251577 38 H 6.777278 10.756480 12.649402 7.951743 8.741317 39 H 7.114967 9.724675 9.753357 5.779982 7.444724 40 H 4.914972 7.361354 7.988953 3.627357 5.630752 41 H 6.571628 4.511184 2.587056 2.247868 3.719037 42 H 8.877861 4.500862 2.596599 5.987761 6.030572 43 H 7.363418 2.555112 4.506553 5.765374 5.380139 44 H 4.130612 2.333297 6.146785 3.360590 2.075333 45 H 3.542179 3.868075 6.737242 2.709195 2.045967 46 H 4.208247 4.652160 5.517026 2.616210 5.170371 47 H 3.467214 4.384464 6.609516 3.938563 5.954772 48 H 4.613240 3.474527 4.914477 3.348377 5.237540 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473972 6.432651 0.000000 9 N 9.129839 11.228765 7.624234 0.000000 10 C 1.320061 1.359439 5.760481 9.918897 0.000000 11 C 2.203379 1.321546 5.650338 11.284570 2.088277 12 C 2.438347 3.602056 3.345582 9.962185 3.475130 13 C 3.300448 4.376186 2.955545 9.967106 4.273148 14 C 4.630659 5.868274 2.474286 10.036493 5.726960 15 C 5.748416 6.878888 3.182250 10.375143 6.761350 16 C 4.757617 6.437159 1.302968 8.884998 6.016492 17 C 6.084715 8.072165 2.305143 7.760265 7.402783 18 C 5.281875 7.385505 1.379650 6.862018 6.589024 19 C 8.207707 10.362452 6.481997 1.159868 9.081830 20 C 5.646649 7.874050 2.463309 5.387434 6.877711 21 C 6.531724 8.782616 3.726316 4.831223 7.724859 22 C 7.239100 9.494560 4.871016 3.508730 8.326621 23 C 7.163025 9.378759 5.079499 2.595294 8.156291 24 C 6.363411 8.530928 4.247536 3.509215 7.354445 25 C 5.554187 7.739628 2.868485 4.831971 6.674778 26 C 3.992548 4.275684 4.420505 11.307891 4.589261 27 C 4.332399 4.331986 5.187287 11.481420 4.664569 28 C 5.394005 4.861290 6.538344 12.795858 5.475151 29 C 6.087851 5.318265 7.208751 13.881005 6.152433 30 C 5.851848 5.268596 6.681885 13.746998 6.095285 31 C 4.872677 4.765868 5.351231 12.525730 5.362374 32 H 2.099314 2.151384 6.394620 9.639550 1.080843 33 H 3.231540 2.148770 6.124231 12.220711 3.147858 34 H 3.267538 5.017203 1.925698 8.128984 4.390646 35 H 5.106462 6.100794 3.316506 10.930647 6.141617 36 H 6.956530 8.969995 3.347932 7.718707 8.263731 37 H 6.897200 9.102156 4.065797 5.634900 8.115443 38 H 8.057586 10.296781 5.827824 3.491416 9.115126 39 H 6.624404 8.679258 4.887649 3.492226 7.493468 40 H 5.166304 7.237144 2.525521 5.645464 6.257450 41 H 4.125360 4.412205 4.937477 10.680336 4.472172 42 H 7.023839 6.024954 8.283452 14.883464 6.960020 43 H 6.650939 5.945676 7.440724 14.656815 6.868664 44 H 3.262778 3.968653 4.036816 10.874973 4.124957 45 H 2.522753 4.196149 2.737586 9.113339 3.756305 46 H 5.645362 6.910611 3.002117 9.651410 6.643504 47 H 6.656439 7.875556 3.486557 10.576414 7.732484 48 H 6.074533 6.861026 4.184761 11.331366 6.938718 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346247 1.553559 0.000000 14 C 4.760544 2.549247 1.563824 0.000000 15 C 5.839277 3.921325 2.560282 1.535519 0.000000 16 C 5.443144 2.968074 2.521201 1.506483 2.487512 17 C 7.220879 4.774930 4.810174 3.917143 4.683950 18 C 6.668591 4.355300 4.256141 3.668865 4.359642 19 C 10.330613 8.891750 8.888666 8.909264 9.277082 20 C 7.372807 5.318753 5.261067 4.931351 5.495072 21 C 8.341285 6.338597 6.491730 6.137485 6.787071 22 C 9.212204 7.410161 7.553754 7.333951 7.902519 23 C 9.215828 7.603543 7.587444 7.528015 7.942519 24 C 8.348912 6.779886 6.569511 6.589131 6.879234 25 C 7.384708 5.594741 5.322001 5.229773 5.568138 26 C 3.218356 2.512419 1.526216 2.538107 3.003485 27 C 3.606214 3.567801 2.533172 3.629273 3.682321 28 C 4.237669 4.702561 3.806452 4.778962 4.684932 29 C 4.539498 5.064419 4.351042 5.133817 5.126066 30 C 4.231974 4.383429 3.849074 4.427625 4.658722 31 C 3.575041 3.107884 2.562989 3.125096 3.624954 32 H 3.131937 4.461794 5.200884 6.636555 7.615882 33 H 1.080474 2.854827 3.539267 4.812931 5.838361 34 H 4.375871 2.655604 1.924543 2.487715 3.075431 35 H 4.872448 2.749979 2.166468 1.092105 2.154479 36 H 8.144798 5.732923 5.869195 4.953810 5.683861 37 H 8.579304 6.487927 6.780997 6.303440 7.067027 38 H 10.039785 8.262433 8.510114 8.263318 8.882908 39 H 8.602654 7.243159 6.914233 7.064375 7.216298 40 H 6.852460 5.129383 4.619177 4.608369 4.789480 41 H 3.913671 3.807951 2.725457 3.871177 3.833173 42 H 5.362969 6.109000 5.433897 6.185461 6.093912 43 H 4.886560 5.066507 4.698363 5.102205 5.371732 44 H 2.733438 1.090361 2.190368 2.807750 4.226707 45 H 3.308983 1.090314 2.180511 2.762010 4.198772 46 H 6.023872 4.220621 2.781873 2.169541 1.092037 47 H 6.795330 4.715342 3.510891 2.171503 1.092345 48 H 5.800484 4.242358 2.824877 2.173993 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734857 6.613636 5.702154 0.000000 20 C 3.596569 2.537507 1.474669 4.227567 0.000000 21 C 4.716914 3.034761 2.503532 3.719576 1.400253 22 C 5.972901 4.411617 3.775447 2.453550 2.420878 23 C 6.316420 5.202694 4.266736 1.435427 2.792140 24 C 5.538493 4.939353 3.764799 2.453765 2.421020 25 C 4.155888 3.756635 2.486855 3.720072 1.399870 26 C 3.866645 6.243128 5.748513 10.258665 6.749503 27 C 4.882189 7.240850 6.554869 10.498064 7.363926 28 C 6.137860 8.534729 7.908908 11.833880 8.745439 29 C 6.585754 8.991443 8.551309 12.879495 9.539179 30 C 5.874224 8.214219 7.955359 12.693938 9.079894 31 C 4.527830 6.848397 6.598254 11.451251 7.747326 32 H 6.812740 8.022377 7.120182 8.897747 7.200354 33 H 5.697693 7.608883 7.193531 11.235530 8.050053 34 H 2.452582 4.194846 3.175090 7.071857 3.772010 35 H 2.120056 4.267358 4.329136 9.789991 5.699086 36 H 3.489684 1.079781 2.208802 6.611429 2.940104 37 H 4.822868 2.753550 2.729217 4.584737 2.161146 38 H 6.859482 5.077094 4.648583 2.675418 3.403663 39 H 6.179936 5.875683 4.633376 2.675753 3.403986 40 H 3.778716 4.023038 2.686535 4.593556 2.150957 41 H 4.904081 7.143378 6.283355 9.740080 6.905342 42 H 7.650936 10.059249 9.629145 13.898130 10.611071 43 H 6.517845 8.773353 8.654939 13.585753 9.854554 44 H 3.356166 5.095549 4.951161 9.787898 6.059436 45 H 2.579635 3.931034 3.509175 8.029940 4.423464 46 H 2.771795 4.805698 4.202311 8.590423 5.102770 47 H 2.697408 4.501033 4.416713 9.468521 5.611704 48 H 3.440357 5.716462 5.412462 10.249601 6.538437 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407628 1.399694 0.000000 24 C 2.789271 2.426745 1.399153 0.000000 25 C 2.414415 2.789175 2.407553 1.386116 0.000000 26 C 8.005801 9.042346 8.997957 7.904665 6.702521 27 C 8.678762 9.580991 9.337462 8.131666 7.056545 28 C 10.061959 10.964282 10.697953 9.472002 8.421306 29 C 10.818253 11.820266 11.680798 10.510300 9.378098 30 C 10.293791 11.396359 11.419487 10.343088 9.121247 31 C 8.937318 10.064332 10.147658 9.121903 7.867647 32 H 7.958714 8.392473 8.116726 7.367786 6.879380 33 H 9.047065 10.005557 10.068125 9.183559 8.136030 34 H 5.091436 5.978148 5.818140 4.709094 3.526633 35 H 6.793379 8.061461 8.385682 7.534665 6.162431 36 H 2.942668 4.262016 5.272428 5.281556 4.281345 37 H 1.084395 2.133396 3.385684 3.873432 3.402000 38 H 2.146832 1.083861 2.157610 3.408530 3.873011 39 H 3.873245 3.408638 2.157052 1.083982 2.147630 40 H 3.395713 3.872728 3.390731 2.142422 1.083569 41 H 8.238858 9.026157 8.650695 7.392159 6.418881 42 H 11.896250 12.887113 12.719633 11.529485 10.419215 43 H 11.021463 12.176205 12.282680 11.252607 9.998022 44 H 6.996734 8.149095 8.469460 7.717596 6.493437 45 H 5.341750 6.429171 6.724692 6.024363 4.851666 46 H 6.461507 7.448667 7.319039 6.159389 4.927902 47 H 6.817027 7.974624 8.117516 7.145050 5.828666 48 H 7.844065 8.946202 8.938013 7.824624 6.542550 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825227 2.428909 1.384944 0.000000 30 C 2.443025 2.785964 2.380715 1.390394 0.000000 31 C 1.394885 2.378960 2.720486 2.394075 1.384315 32 H 5.559273 5.492106 6.269259 7.036543 7.090121 33 H 3.050308 3.544676 3.919441 3.900451 3.445955 34 H 3.196755 3.609170 4.993501 5.876990 5.634914 35 H 2.758517 4.040226 4.998762 5.055838 4.099595 36 H 7.296784 8.316047 9.604897 10.031252 9.209554 37 H 8.304531 9.118211 10.487043 11.128968 10.480174 38 H 10.013672 10.597131 11.981307 12.807167 12.337542 39 H 8.131700 8.174255 9.461521 10.592611 10.567029 40 H 5.898126 6.137355 7.480373 8.486048 8.320208 41 H 2.146046 1.081634 2.145984 3.402899 3.867491 42 H 3.908206 3.404896 2.147716 1.083161 2.162209 43 H 3.410134 3.868857 3.377245 2.162192 1.083385 44 H 2.752840 3.993128 4.928717 4.988003 4.059286 45 H 3.461358 4.469089 5.690020 6.121674 5.431054 46 H 3.332402 3.678436 4.770616 5.476026 5.248175 47 H 4.010134 4.742994 5.666675 5.989832 5.425349 48 H 2.668728 3.205913 3.956637 4.270804 3.875409 31 32 33 34 35 31 C 0.000000 32 H 6.399147 0.000000 33 H 2.983721 4.162753 0.000000 34 H 4.434742 5.026477 4.940828 0.000000 35 H 2.823944 7.125619 4.717516 3.490630 0.000000 36 H 7.846073 8.836557 8.537624 5.235099 5.212424 37 H 9.101525 8.416451 9.218545 5.621915 6.806297 38 H 10.990870 9.138986 10.837202 6.998869 8.928219 39 H 9.422331 7.415671 9.463931 4.995797 8.072144 40 H 7.124633 6.526349 7.564014 2.752154 5.623865 41 H 3.367025 5.154315 4.127958 3.169630 4.522699 42 H 3.386793 7.794857 4.662434 6.930414 6.063111 43 H 2.135614 7.882629 3.961386 6.556481 4.572298 44 H 2.821865 5.161059 2.695784 3.633820 2.562414 45 H 4.113928 4.605649 3.796529 2.540019 3.070410 46 H 4.258874 7.390213 6.180702 2.647502 3.061408 47 H 4.432542 8.586709 6.758159 3.888587 2.512411 48 H 3.076593 7.833243 5.640926 3.742573 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726909 2.457351 0.000000 39 H 6.291906 4.957373 4.303534 0.000000 40 H 4.747530 4.298132 4.956571 2.472074 0.000000 41 H 8.219115 8.789811 10.064608 7.332264 5.454995 42 H 11.095177 12.212037 13.878523 11.571022 9.507458 43 H 9.719649 11.124159 13.085628 11.528933 9.238493 44 H 5.985629 7.000116 8.945269 8.242325 6.075973 45 H 4.836544 5.447474 7.241159 6.598922 4.561450 46 H 5.816550 6.898991 8.475594 6.380639 4.040569 47 H 5.392992 7.007416 8.908426 7.556052 5.157856 48 H 6.714276 8.125789 9.936694 8.085634 5.700124 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950469 2.518445 0.000000 44 H 4.475949 5.984960 4.539072 0.000000 45 H 4.538441 7.176842 6.087655 1.771937 0.000000 46 H 3.518070 6.435881 6.082582 4.762058 4.411465 47 H 4.911888 6.909260 6.005740 4.906646 4.853126 48 H 3.563956 5.172017 4.573559 4.424022 4.756341 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 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): 0.2318979 0.0729723 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4739718480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4315154441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000025 -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 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3637 3463. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 0.000000610 0.000005031 2 9 0.000001520 0.000001196 0.000000758 3 9 0.000002216 -0.000001466 -0.000002624 4 8 0.000003066 -0.000002068 -0.000000351 5 7 0.000002738 -0.000000694 -0.000001681 6 7 0.000003866 -0.000001048 0.000000302 7 7 0.000006383 0.000000390 0.000001527 8 7 0.000002021 0.000000172 0.000001313 9 7 -0.000000687 -0.000003991 -0.000001278 10 6 0.000001111 -0.000003003 -0.000001277 11 6 -0.000002173 -0.000003047 -0.000000975 12 6 -0.000001354 -0.000002585 0.000002417 13 6 0.000001277 0.000006406 0.000002056 14 6 -0.000003225 -0.000000556 -0.000001071 15 6 -0.000001744 0.000001341 0.000000792 16 6 0.000000712 0.000002360 -0.000001201 17 6 -0.000003489 0.000002069 -0.000000713 18 6 -0.000001100 0.000000866 -0.000002600 19 6 -0.000000368 -0.000000736 -0.000003066 20 6 -0.000001632 -0.000000729 -0.000001160 21 6 -0.000001575 -0.000002352 0.000003775 22 6 -0.000001325 -0.000000550 0.000001688 23 6 0.000003090 -0.000002092 -0.000000898 24 6 -0.000000376 -0.000004340 -0.000001297 25 6 0.000001709 -0.000000728 -0.000003205 26 6 -0.000001543 0.000000833 0.000000952 27 6 -0.000001050 -0.000000184 0.000000193 28 6 -0.000004571 0.000000815 0.000000843 29 6 -0.000000994 0.000001078 -0.000000179 30 6 -0.000001075 0.000000697 0.000001506 31 6 -0.000000913 0.000002423 0.000000104 32 1 0.000002044 -0.000002343 -0.000000980 33 1 0.000000857 0.000000138 -0.000000401 34 1 -0.000000895 0.000000613 -0.000000777 35 1 0.000000121 0.000001878 0.000000943 36 1 0.000001240 0.000001957 0.000001309 37 1 0.000002455 0.000001031 0.000000755 38 1 0.000000737 -0.000000696 -0.000000691 39 1 -0.000000863 -0.000001445 -0.000001802 40 1 -0.000001201 -0.000000522 -0.000000215 41 1 -0.000000474 -0.000000996 -0.000000808 42 1 -0.000000714 0.000000667 0.000000121 43 1 0.000000366 0.000001916 0.000001616 44 1 0.000000817 0.000000385 0.000001556 45 1 0.000000276 0.000001668 -0.000001318 46 1 -0.000002182 0.000000488 -0.000000226 47 1 -0.000001638 0.000002480 0.000000766 48 1 -0.000002153 0.000001695 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005624 RMS 0.000000985 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 7.25D-10 DEPred=-1.91D-11 R=-3.79D+01 Trust test=-3.79D+01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00202 0.00296 0.00385 0.00522 Eigenvalues --- 0.00667 0.00856 0.00881 0.01115 0.01385 Eigenvalues --- 0.01564 0.01726 0.01789 0.01827 0.01913 Eigenvalues --- 0.02007 0.02063 0.02071 0.02136 0.02158 Eigenvalues --- 0.02169 0.02201 0.02223 0.02260 0.02292 Eigenvalues --- 0.02392 0.02421 0.02494 0.02668 0.02687 Eigenvalues --- 0.02883 0.03254 0.03580 0.04402 0.04447 Eigenvalues --- 0.04789 0.05012 0.05283 0.05353 0.05499 Eigenvalues --- 0.05721 0.05814 0.06038 0.06694 0.07260 Eigenvalues --- 0.07860 0.07979 0.08813 0.08849 0.10586 Eigenvalues --- 0.11579 0.12772 0.12970 0.13603 0.13869 Eigenvalues --- 0.14356 0.14883 0.15097 0.15266 0.15378 Eigenvalues --- 0.15656 0.15778 0.15962 0.16144 0.16215 Eigenvalues --- 0.16684 0.17087 0.18185 0.19545 0.19730 Eigenvalues --- 0.20796 0.21301 0.21619 0.21818 0.22272 Eigenvalues --- 0.22585 0.23087 0.23219 0.23560 0.23979 Eigenvalues --- 0.24287 0.24860 0.25506 0.26141 0.26430 Eigenvalues --- 0.27038 0.27898 0.28808 0.29794 0.30155 Eigenvalues --- 0.30255 0.30755 0.32981 0.33479 0.33894 Eigenvalues --- 0.34355 0.34470 0.34580 0.34736 0.34998 Eigenvalues --- 0.35225 0.35404 0.35442 0.35494 0.35567 Eigenvalues --- 0.35579 0.35653 0.35886 0.35919 0.36731 Eigenvalues --- 0.37005 0.38275 0.39093 0.39548 0.40397 Eigenvalues --- 0.40644 0.41472 0.42325 0.43148 0.43822 Eigenvalues --- 0.44119 0.45270 0.46017 0.46571 0.47418 Eigenvalues --- 0.47799 0.48181 0.48668 0.50300 0.50461 Eigenvalues --- 0.51181 0.51875 0.52867 0.55367 0.59081 Eigenvalues --- 0.59220 0.64786 1.27376 Eigenvalue 1 is 4.47D-08 Eigenvector: D73 D75 D27 D2 D106 1 0.24094 0.21756 -0.20836 0.20819 -0.19403 D105 D74 D66 D68 D64 1 -0.18953 0.17984 0.17438 0.16203 0.15797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-4.50900700D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01174 0.30024 0.34117 0.18737 0.15949 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27531 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24655 0.00000 -0.00001 0.00000 -0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54154 0.00000 0.00001 0.00000 0.00001 2.54155 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64609 0.00000 0.00001 0.00000 0.00001 2.64610 R34 2.64537 0.00000 0.00000 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0.00000 0.00003 0.00000 0.00003 -3.11605 D88 0.01586 0.00000 0.00002 0.00000 0.00002 0.01588 D89 3.13793 0.00000 0.00002 0.00000 0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00596 0.00000 0.00002 0.00000 0.00002 0.00599 D92 -3.13159 0.00000 0.00001 0.00000 0.00001 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00326 0.00000 -0.00003 0.00000 -0.00003 0.00322 D95 -0.00400 0.00000 0.00001 0.00000 0.00001 -0.00399 D96 3.14080 0.00000 -0.00002 0.00000 -0.00002 3.14079 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13502 0.00000 -0.00002 0.00000 -0.00002 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D100 0.00335 0.00000 0.00001 0.00000 0.00001 0.00336 D101 -3.10967 0.00000 -0.00001 0.00000 -0.00001 -3.10968 D102 0.02726 0.00000 -0.00001 0.00000 -0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00001 0.00000 0.00000 -0.02210 D106 3.10875 0.00000 0.00001 0.00000 0.00001 3.10876 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.872820D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927858 6.677462 2 9 0 -2.006633 10.812449 2.835598 3 9 0 2.412504 9.468881 0.000279 4 8 0 1.072993 8.393395 4.471686 5 7 0 1.117135 11.170055 5.084228 6 7 0 2.152184 10.906941 5.913888 7 7 0 2.698831 12.551844 4.461758 8 7 0 -0.511448 7.358169 6.486301 9 7 0 3.789854 4.281556 11.978329 10 6 0 3.071488 11.760099 5.502112 11 6 0 1.463188 12.146036 4.227229 12 6 0 -0.104860 10.396225 5.145460 13 6 0 -0.064428 9.169050 4.193657 14 6 0 -1.365219 8.319591 4.372329 15 6 0 -1.373921 7.104411 3.433673 16 6 0 -1.499465 7.859422 5.800516 17 6 0 -2.209280 7.235700 8.040674 18 6 0 -0.890991 7.007048 7.765401 19 6 0 2.997836 4.743921 11.268245 20 6 0 0.109626 6.428805 8.681403 21 6 0 -0.108405 6.398270 10.064245 22 6 0 0.832824 5.843360 10.916333 23 6 0 2.017463 5.315877 10.389507 24 6 0 2.251188 5.348604 9.010402 25 6 0 1.300489 5.902343 8.167273 26 6 0 0.062705 9.652298 2.751559 27 6 0 1.188247 9.325192 1.997434 28 6 0 1.313649 9.799298 0.701841 29 6 0 0.353463 10.599917 0.105921 30 6 0 -0.775095 10.932394 0.846875 31 6 0 -0.898898 10.457697 2.141348 32 1 0 4.042806 11.817544 5.972710 33 1 0 0.793168 12.525543 3.469287 34 1 0 0.904153 7.946044 5.320585 35 1 0 -2.219748 8.957264 4.136012 36 1 0 -2.757805 7.022114 8.945897 37 1 0 -1.011546 6.825400 10.485916 38 1 0 0.658249 5.825198 11.985887 39 1 0 3.169842 4.940041 8.605228 40 1 0 1.475255 5.923973 7.098110 41 1 0 1.961442 8.705065 2.430499 42 1 0 0.486033 10.953352 -0.909336 43 1 0 -1.558325 11.555703 0.432439 44 1 0 -0.946319 11.045121 4.900988 45 1 0 -0.210033 10.061578 6.177801 46 1 0 -0.494871 6.482314 3.614811 47 1 0 -2.270636 6.503216 3.600055 48 1 0 -1.365147 7.426834 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904437 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649052 4.244137 4.790035 0.000000 5 N 5.471988 3.865506 5.515297 2.843765 0.000000 6 N 5.994156 5.174993 6.091515 3.092331 1.352365 7 N 7.660707 5.273640 5.430602 4.464992 2.190565 8 N 2.553177 5.243592 7.421124 2.764203 4.375908 9 N 9.348824 12.642837 13.125514 8.979880 10.105616 10 C 7.269413 5.813403 5.996174 4.048513 2.083813 11 C 6.607073 3.969225 5.092687 3.780784 1.344149 12 C 4.096420 3.020835 5.802583 2.419222 1.447699 13 C 4.035569 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997882 5.891254 2.441351 3.846300 15 C 3.717706 3.808880 5.631689 2.954037 5.045706 16 C 1.733227 4.215249 7.178901 2.944225 4.280182 17 C 1.717993 6.318782 9.539179 4.985102 5.940098 18 C 2.539595 6.326823 8.790382 4.077714 5.343397 19 C 8.191564 11.531750 12.232535 7.950905 9.114510 20 C 3.986055 7.607122 9.481942 4.744408 6.036074 21 C 4.704282 8.679952 10.819752 6.054167 7.005173 22 C 6.078598 9.902152 11.610341 6.934972 7.903668 23 C 6.760585 10.171882 11.195515 6.736746 7.951603 24 C 6.292508 9.279592 9.908835 5.590960 7.112679 25 C 4.975487 7.966990 8.980900 4.462561 6.106355 26 C 5.265278 2.373851 3.622808 2.358889 2.976029 27 C 6.429403 3.622389 2.346930 2.646403 3.596786 28 C 7.599785 4.074760 1.344933 4.030659 4.595966 29 C 7.843674 3.614742 2.351606 4.944327 5.068707 30 C 6.923991 2.342242 3.608237 4.795957 4.646738 31 C 5.600113 1.354588 4.065380 3.685128 3.637634 32 H 8.070164 6.888207 6.621483 4.774690 3.125411 33 H 6.765015 3.342923 4.898923 4.261191 2.133151 34 H 4.126560 4.781643 5.735836 0.974299 3.239671 35 H 2.848932 2.275567 6.230874 3.357494 4.114650 36 H 2.453863 7.229567 10.618043 6.047643 6.865352 37 H 4.432327 8.684130 11.342869 6.555522 7.251589 38 H 6.777277 10.756489 12.649452 7.951784 8.741337 39 H 7.114969 9.724695 9.753415 5.780017 7.444738 40 H 4.914971 7.361368 7.988993 3.627390 5.630750 41 H 6.571627 4.511185 2.587052 2.247871 3.719046 42 H 8.877844 4.500863 2.596602 5.987762 6.030593 43 H 7.363395 2.555109 4.506558 5.765375 5.380144 44 H 4.130581 2.333288 6.146802 3.360591 2.075338 45 H 3.542144 3.868061 6.737267 2.709210 2.045972 46 H 4.208277 4.652167 5.516997 2.616230 5.170364 47 H 3.467233 4.384470 6.609489 3.938574 5.954758 48 H 4.613247 3.474530 4.914455 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473967 6.432646 0.000000 9 N 9.129903 11.228840 7.624245 0.000000 10 C 1.320060 1.359439 5.760473 9.918973 0.000000 11 C 2.203381 1.321552 5.650333 11.284634 2.088278 12 C 2.438351 3.602059 3.345587 9.962231 3.475131 13 C 3.300428 4.376159 2.955560 9.967156 4.273120 14 C 4.630648 5.868260 2.474294 10.036519 5.726943 15 C 5.748401 6.878866 3.182261 10.375173 6.761326 16 C 4.757601 6.437142 1.302971 8.885009 6.016472 17 C 6.084702 8.072149 2.305147 7.760264 7.402769 18 C 5.281873 7.385503 1.379651 6.862024 6.589022 19 C 8.207745 10.362497 6.482002 1.159868 9.081875 20 C 5.646670 7.874071 2.463315 5.387437 6.877732 21 C 6.531756 8.782649 3.726329 4.831213 7.724894 22 C 7.239131 9.494593 4.871026 3.508717 8.326656 23 C 7.163052 9.378790 5.079505 2.595292 8.156322 24 C 6.363435 8.530956 4.247539 3.509228 7.354471 25 C 5.554199 7.739643 2.868486 4.831981 6.674790 26 C 3.992540 4.275664 4.420518 11.307953 4.589242 27 C 4.332403 4.331978 5.187299 11.481502 4.664562 28 C 5.394020 4.861298 6.538354 12.795946 5.475157 29 C 6.087868 5.318278 7.208762 13.881085 6.152444 30 C 5.851857 5.268601 6.681895 13.747060 6.095288 31 C 4.872677 4.765859 5.351243 12.525785 5.362365 32 H 2.099312 2.151382 6.394610 9.639635 1.080842 33 H 3.231543 2.148777 6.124226 12.220770 3.147861 34 H 3.267491 5.017156 1.925725 8.129040 4.390593 35 H 5.106454 6.100782 3.316512 10.930668 6.141604 36 H 6.956504 8.969966 3.347934 7.718687 8.263704 37 H 6.897217 9.102172 4.065816 5.634881 8.115461 38 H 8.057613 10.296809 5.827833 3.491395 9.115158 39 H 6.624412 8.679271 4.887647 3.492252 7.493476 40 H 5.166293 7.237138 2.525513 5.645480 6.257438 41 H 4.125365 4.412195 4.937494 10.680430 4.472163 42 H 7.023859 6.024972 8.283463 14.883548 6.960035 43 H 6.650944 5.945678 7.440732 14.656869 6.868663 44 H 3.262787 3.968659 4.036824 10.875013 4.124963 45 H 2.522768 4.196156 2.737598 9.113389 3.756317 46 H 5.645350 6.910589 3.002141 9.651457 6.643480 47 H 6.656421 7.875534 3.486559 10.576425 7.732459 48 H 6.074521 6.861005 4.184775 11.331410 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760527 2.549244 1.563830 0.000000 15 C 5.839255 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968062 2.521202 1.506485 2.487519 17 C 7.220857 4.774910 4.810174 3.917143 4.683964 18 C 6.668584 4.355297 4.256151 3.668869 4.359652 19 C 10.330651 8.891780 8.888702 8.909282 9.277105 20 C 7.372823 5.318769 5.261093 4.931364 5.495091 21 C 8.341311 6.338619 6.491761 6.137504 6.787094 22 C 9.212230 7.410182 7.553784 7.333968 7.902542 23 C 9.215854 7.603566 7.587475 7.528032 7.942541 24 C 8.348937 6.779911 6.569544 6.589148 6.879256 25 C 7.384721 5.594759 5.322029 5.229787 5.568159 26 C 3.218335 2.512422 1.526216 2.538104 3.003482 27 C 3.606208 3.567815 2.533173 3.629262 3.682303 28 C 4.237677 4.702579 3.806453 4.778949 4.684907 29 C 4.539510 5.064436 4.351045 5.133809 5.126047 30 C 4.231977 4.383438 3.849075 4.427620 4.658709 31 C 3.575030 3.107888 2.562991 3.125097 3.624952 32 H 3.131939 4.461796 5.200857 6.636537 7.615856 33 H 1.080476 2.854821 3.539240 4.812915 5.838340 34 H 4.375829 2.655590 1.924541 2.487724 3.075452 35 H 4.872433 2.749972 2.166468 1.092105 2.154476 36 H 8.144763 5.732892 5.869191 4.953812 5.683882 37 H 8.579314 6.487937 6.781021 6.303462 7.067057 38 H 10.039806 8.262449 8.510139 8.263334 8.882931 39 H 8.602669 7.243176 6.914259 7.064387 7.216319 40 H 6.852457 5.129389 4.619199 4.608378 4.789502 41 H 3.913665 3.807970 2.725464 3.871171 3.833157 42 H 5.362987 6.109018 5.433900 6.185452 6.093891 43 H 4.886560 5.066510 4.698362 5.102201 5.371724 44 H 2.733439 1.090361 2.190364 2.807753 4.226707 45 H 3.308983 1.090311 2.180513 2.762010 4.198775 46 H 6.023852 4.220627 2.781887 2.169545 1.092036 47 H 6.795307 4.715334 3.510895 2.171498 1.092344 48 H 5.800463 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034765 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792145 24 C 5.538498 4.939359 3.764804 2.453769 2.421024 25 C 4.155891 3.756639 2.486857 3.720075 1.399873 26 C 3.866642 6.243124 5.748521 10.258708 6.749530 27 C 4.882183 7.240850 6.554881 10.498123 7.363960 28 C 6.137852 8.534725 7.908918 11.833943 8.745473 29 C 6.585748 8.991436 8.551316 12.879552 9.539209 30 C 5.874218 8.214206 7.955362 12.693981 9.079916 31 C 4.527828 6.848387 6.598258 11.451289 7.747348 32 H 6.812720 8.022365 7.120180 8.897797 7.200377 33 H 5.697673 7.608857 7.193523 11.235566 8.050067 34 H 2.452594 4.194870 3.175119 7.071899 3.772053 35 H 2.120057 4.267351 4.329134 9.790004 5.699094 36 H 3.489687 1.079781 2.208798 6.611419 2.940091 37 H 4.822886 2.753565 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675414 3.403667 39 H 6.179937 5.875689 4.633378 2.675763 3.403989 40 H 3.778713 4.023039 2.686531 4.593561 2.150956 41 H 4.904081 7.143390 6.283376 9.740150 6.905388 42 H 7.650930 10.059241 9.629152 13.898189 10.611102 43 H 6.517839 8.773336 8.654937 13.585789 9.854570 44 H 3.356159 5.095527 4.951158 9.787923 6.059450 45 H 2.579626 3.931013 3.509178 8.029976 4.423487 46 H 2.771812 4.805731 4.202339 8.590463 5.102806 47 H 2.697411 4.501043 4.416715 9.468529 5.611709 48 H 3.440361 5.716470 5.412472 10.249635 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005832 9.042379 8.997993 7.904704 6.702554 27 C 8.678802 9.581035 9.337510 8.131716 7.056586 28 C 10.062000 10.964328 10.698004 9.472055 8.421348 29 C 10.818289 11.820305 11.680844 10.510348 9.378137 30 C 10.293817 11.396388 11.419522 10.343126 9.121276 31 C 8.937344 10.064359 10.147689 9.121938 7.867675 32 H 7.958753 8.392512 8.116760 7.367812 6.879390 33 H 9.047086 10.005580 10.068149 9.183584 8.136044 34 H 5.091482 5.978190 5.818179 4.709134 3.526674 35 H 6.793391 8.061473 8.385694 7.534677 6.162440 36 H 2.942652 4.262005 5.272423 5.281553 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238911 9.026213 8.650754 7.392219 6.418932 42 H 11.896285 12.887153 12.719680 11.529534 10.419254 43 H 11.021482 12.176226 12.282708 11.252640 9.998047 44 H 6.996753 8.149113 8.469480 7.717619 6.493453 45 H 5.341778 6.429198 6.724722 6.024396 4.851691 46 H 6.461549 7.448708 7.319078 6.159426 4.927939 47 H 6.817037 7.974634 8.117526 7.145058 5.828675 48 H 7.844091 8.946230 8.938044 7.824656 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559254 5.492098 6.269265 7.036553 7.090123 33 H 3.050286 3.544670 3.919448 3.900463 3.445957 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758509 4.040212 4.998744 5.055824 4.099583 36 H 7.296777 8.316046 9.604892 10.031243 9.209538 37 H 8.304555 9.118243 10.487074 11.128994 10.480192 38 H 10.013700 10.597172 11.981349 12.807203 12.337566 39 H 8.131735 8.174302 9.461573 10.592658 10.567065 40 H 5.898153 6.137390 7.480409 8.486081 8.320234 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993138 4.928729 4.988016 4.059293 45 H 3.461363 4.469107 5.690039 6.121688 5.431058 46 H 3.332401 3.678416 4.770589 5.476005 5.248162 47 H 4.010130 4.742975 5.666648 5.989810 5.425335 48 H 2.668726 3.205896 3.956611 4.270781 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399137 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026422 4.940792 0.000000 35 H 2.823938 7.125605 4.717499 3.490635 0.000000 36 H 7.846059 8.836532 8.537586 5.235118 5.212418 37 H 9.101543 8.416472 9.218551 5.621956 6.806312 38 H 10.990892 9.139023 10.837218 6.998908 8.928228 39 H 9.422363 7.415677 9.463948 4.995827 8.072153 40 H 7.124657 6.526333 7.564015 2.752185 5.623871 41 H 3.367027 5.154305 4.127953 3.169633 4.522690 42 H 3.386795 7.794871 4.662452 6.930414 6.063097 43 H 2.135611 7.882629 3.961383 6.556478 4.572288 44 H 2.821866 5.161065 2.695780 3.633812 2.562413 45 H 4.113928 4.605662 3.796523 2.540022 3.070402 46 H 4.258873 7.390188 6.180682 2.647534 3.061409 47 H 4.432539 8.586682 6.758136 3.888606 2.512406 48 H 3.076588 7.833221 5.640903 3.742595 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291906 4.957376 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789854 10.064661 7.332320 5.455038 42 H 11.095167 12.212063 13.878559 11.571070 9.507492 43 H 9.719627 11.124169 13.085644 11.528965 9.238515 44 H 5.985595 7.000123 8.945280 8.242341 6.075979 45 H 4.836510 5.447487 7.241180 6.598947 4.561462 46 H 5.816590 6.899039 8.475636 6.380673 4.040607 47 H 5.393015 7.007438 8.908437 7.556062 5.157868 48 H 6.714291 8.125818 9.936720 8.085668 5.700156 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984974 4.539072 0.000000 45 H 4.538470 7.176857 6.087651 1.771928 0.000000 46 H 3.518052 6.435858 6.082574 4.762065 4.411482 47 H 4.911871 6.909236 6.005731 4.906642 4.853122 48 H 3.563944 5.171993 4.573547 4.424020 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723453489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298889288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000031 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2953 902. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 0.000001841 0.000001117 2 9 0.000000461 0.000001891 0.000001221 3 9 -0.000001605 -0.000000582 -0.000000685 4 8 -0.000000573 -0.000000232 -0.000000429 5 7 0.000001725 -0.000000444 0.000000062 6 7 0.000001728 -0.000001259 -0.000000326 7 7 0.000001966 -0.000001465 -0.000000376 8 7 -0.000000453 0.000000510 -0.000000183 9 7 0.000000098 -0.000003071 -0.000001980 10 6 0.000002015 -0.000001768 -0.000000688 11 6 0.000001842 -0.000000355 -0.000000096 12 6 0.000001093 0.000000349 0.000000459 13 6 -0.000000171 0.000000086 0.000000245 14 6 -0.000000514 0.000001200 0.000000810 15 6 -0.000001740 0.000001345 0.000000535 16 6 -0.000000336 0.000001449 0.000000380 17 6 0.000000127 0.000001244 0.000000973 18 6 -0.000000131 0.000000361 0.000000674 19 6 -0.000000467 -0.000002403 -0.000001820 20 6 0.000000008 -0.000000333 -0.000000185 21 6 0.000000497 -0.000000383 -0.000000086 22 6 0.000000808 -0.000001189 -0.000000706 23 6 -0.000000052 -0.000001728 -0.000001036 24 6 -0.000000625 -0.000001727 -0.000000864 25 6 -0.000000550 -0.000000987 -0.000000685 26 6 -0.000000303 0.000000606 0.000000224 27 6 -0.000000919 -0.000000026 -0.000000110 28 6 -0.000000963 0.000000033 -0.000000294 29 6 -0.000000800 0.000000743 0.000000254 30 6 -0.000000432 0.000001336 0.000000887 31 6 -0.000000136 0.000001273 0.000000788 32 1 0.000002317 -0.000002442 -0.000000991 33 1 0.000001781 -0.000000053 0.000000363 34 1 -0.000000480 -0.000000321 -0.000000275 35 1 -0.000000185 0.000001787 0.000001104 36 1 0.000000417 0.000001416 0.000001056 37 1 0.000000873 0.000000191 0.000000295 38 1 0.000000896 -0.000001103 -0.000000544 39 1 -0.000001078 -0.000002236 -0.000001625 40 1 -0.000001019 -0.000000976 -0.000000915 41 1 -0.000001103 -0.000000596 -0.000000628 42 1 -0.000000981 0.000000790 0.000000231 43 1 -0.000000091 0.000001880 0.000001166 44 1 0.000001315 0.000000914 0.000000846 45 1 0.000001273 0.000000234 0.000000489 46 1 -0.000002037 0.000000802 0.000000043 47 1 -0.000002016 0.000001908 0.000000758 48 1 -0.000001918 0.000001489 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000411 RMS 0.000000080 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -5.98D-10 DEPred=-5.87D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00195 0.00238 0.00387 0.00443 Eigenvalues --- 0.00660 0.00816 0.01003 0.01256 0.01414 Eigenvalues --- 0.01458 0.01652 0.01799 0.01856 0.01901 Eigenvalues --- 0.02008 0.02042 0.02106 0.02148 0.02183 Eigenvalues --- 0.02196 0.02205 0.02243 0.02276 0.02311 Eigenvalues --- 0.02368 0.02478 0.02605 0.02842 0.02954 Eigenvalues --- 0.03035 0.03418 0.03636 0.04005 0.04203 Eigenvalues --- 0.04448 0.04816 0.05098 0.05281 0.05550 Eigenvalues --- 0.05752 0.05853 0.06210 0.07458 0.07571 Eigenvalues --- 0.07867 0.08624 0.08764 0.09243 0.10793 Eigenvalues --- 0.11769 0.12351 0.12860 0.13353 0.14162 Eigenvalues --- 0.14667 0.14812 0.14928 0.14996 0.15429 Eigenvalues --- 0.15717 0.15813 0.15964 0.16022 0.16207 Eigenvalues --- 0.17123 0.17268 0.17605 0.18404 0.19547 Eigenvalues --- 0.20400 0.20806 0.21524 0.22091 0.22455 Eigenvalues --- 0.22690 0.22985 0.23093 0.23819 0.24310 Eigenvalues --- 0.24681 0.25606 0.25945 0.26654 0.27427 Eigenvalues --- 0.28241 0.28851 0.29327 0.29608 0.30761 Eigenvalues --- 0.31289 0.31555 0.32525 0.33543 0.33950 Eigenvalues --- 0.34317 0.34564 0.34573 0.34961 0.35269 Eigenvalues --- 0.35380 0.35486 0.35515 0.35586 0.35612 Eigenvalues --- 0.35715 0.35797 0.36023 0.36190 0.37066 Eigenvalues --- 0.37404 0.38235 0.38320 0.39165 0.40958 Eigenvalues --- 0.42257 0.42936 0.43438 0.43870 0.44508 Eigenvalues --- 0.45348 0.46408 0.47003 0.47186 0.47569 Eigenvalues --- 0.48137 0.48812 0.50273 0.51105 0.51382 Eigenvalues --- 0.51686 0.53137 0.54625 0.59001 0.59195 Eigenvalues --- 0.64433 0.66736 1.27407 Eigenvalue 1 is 6.50D-07 Eigenvector: D15 D16 D14 D89 D18 1 -0.36072 -0.28808 -0.22345 -0.20876 -0.19887 D12 D9 D83 D13 D94 1 -0.17854 0.16074 -0.14306 -0.13982 0.13717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-2.67190824D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99320 0.03821 -0.02965 0.35228 -0.35404 Iteration 1 RMS(Cart)= 0.00004420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55561 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 -0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46227 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 -0.00001 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00003 -0.00003 1.86051 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00001 0.00001 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00001 0.00001 1.86037 A18 1.93137 0.00000 0.00000 -0.00002 -0.00002 1.93135 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89708 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86967 0.00000 0.00000 0.00001 0.00001 1.86968 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 -0.00001 -0.00001 1.90810 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00001 0.00001 1.90221 A32 1.88996 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92289 0.00000 0.00000 -0.00001 -0.00001 1.92288 A34 1.92527 0.00000 0.00000 0.00001 0.00001 1.92528 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14645 0.00000 0.00000 0.00001 0.00001 2.14646 A41 2.15185 0.00000 0.00000 -0.00001 -0.00001 2.15184 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 -0.00001 -0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00001 0.00001 2.09283 A59 2.09851 0.00000 0.00000 -0.00001 -0.00001 2.09850 A60 2.08785 0.00000 0.00000 0.00001 0.00001 2.08786 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 -0.00001 -0.00001 2.13974 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00001 0.00001 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00001 0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00002 0.00002 3.14154 A85 3.14186 0.00000 0.00000 -0.00003 -0.00003 3.14183 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 -0.00003 -0.00002 3.12758 D3 0.00806 0.00000 0.00000 0.00002 0.00002 0.00808 D4 -3.11312 0.00000 0.00000 0.00001 0.00001 -3.11311 D5 1.26511 0.00000 0.00000 -0.00003 -0.00003 1.26508 D6 -0.84828 0.00000 0.00000 -0.00003 -0.00003 -0.84831 D7 -2.94935 0.00000 0.00000 -0.00003 -0.00003 -2.94938 D8 0.00506 0.00000 0.00000 -0.00001 -0.00001 0.00505 D9 3.08671 0.00000 0.00000 -0.00004 -0.00005 3.08666 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00005 0.00005 -3.08131 D13 0.06782 0.00000 0.00000 0.00004 0.00004 0.06785 D14 -1.58220 0.00000 0.00000 0.00006 0.00006 -1.58214 D15 2.55937 0.00000 0.00000 0.00010 0.00010 2.55947 D16 0.51570 0.00000 0.00000 0.00008 0.00008 0.51578 D17 1.48647 0.00000 0.00000 0.00001 0.00001 1.48648 D18 -0.65514 0.00000 0.00000 0.00005 0.00005 -0.65509 D19 -2.69881 0.00000 0.00000 0.00003 0.00003 -2.69878 D20 -0.00262 0.00000 0.00000 0.00000 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D23 -3.13532 0.00000 0.00000 0.00000 0.00000 -3.13532 D24 0.00409 0.00000 0.00000 0.00000 -0.00001 0.00409 D25 3.13775 0.00000 0.00000 0.00001 0.00001 3.13776 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13582 0.00000 0.00000 0.00002 0.00001 -3.13581 D28 0.01516 0.00000 0.00000 0.00001 0.00001 0.01517 D29 -3.13628 0.00000 0.00000 0.00002 0.00002 -3.13626 D30 0.95313 0.00000 0.00000 0.00002 0.00002 0.95315 D31 3.07523 0.00000 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-3.13848 D50 2.04351 0.00000 0.00000 -0.00002 -0.00002 2.04349 D51 -1.06624 0.00000 0.00000 -0.00001 -0.00001 -1.06625 D52 -2.13100 0.00000 0.00000 -0.00003 -0.00003 -2.13103 D53 1.04244 0.00000 0.00000 -0.00001 -0.00002 1.04243 D54 1.00713 0.00000 0.00000 -0.00004 -0.00004 1.00709 D55 3.10357 0.00000 0.00000 -0.00003 -0.00004 3.10353 D56 -1.08915 0.00000 0.00000 -0.00002 -0.00002 -1.08917 D57 -1.13147 0.00000 0.00000 -0.00002 -0.00002 -1.13149 D58 0.96498 0.00000 0.00000 -0.00002 -0.00002 0.96496 D59 3.05545 0.00000 0.00000 -0.00001 -0.00001 3.05544 D60 3.08509 0.00000 0.00000 -0.00003 -0.00003 3.08506 D61 -1.10165 0.00000 0.00000 -0.00003 -0.00003 -1.10168 D62 0.98882 0.00000 0.00000 -0.00002 -0.00002 0.98880 D63 2.36968 0.00000 0.00000 -0.00001 -0.00001 2.36967 D64 -0.78753 0.00000 0.00000 -0.00003 -0.00003 -0.78756 D65 -1.76454 0.00000 0.00000 -0.00002 -0.00002 -1.76456 D66 1.36144 0.00000 0.00000 -0.00004 -0.00004 1.36140 D67 0.30965 0.00000 0.00000 -0.00001 -0.00001 0.30964 D68 -2.84756 0.00000 0.00000 -0.00003 -0.00003 -2.84759 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13763 0.00000 0.00000 -0.00003 -0.00003 3.13760 D71 3.10447 0.00000 0.00000 -0.00001 -0.00001 3.10446 D72 -0.02643 0.00000 0.00000 -0.00002 -0.00002 -0.02645 D73 2.83194 0.00000 0.00000 0.00000 0.00000 2.83194 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00001 0.00001 -0.32082 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82300 D77 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13262 D78 -0.02747 0.00000 0.00000 -0.00002 -0.00002 -0.02749 D79 -0.01118 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D80 3.11190 0.00000 0.00000 -0.00002 -0.00002 3.11188 D81 -3.13627 0.00000 0.00000 0.00004 0.00004 -3.13623 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00004 0.00004 0.00755 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00002 -3.11607 D88 0.01588 0.00000 0.00000 0.00002 0.00002 0.01590 D89 3.13794 0.00000 0.00000 0.00006 0.00006 3.13800 D90 0.00037 0.00000 0.00000 0.00003 0.00003 0.00041 D91 0.00599 0.00000 0.00000 0.00002 0.00002 0.00601 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D94 0.00322 0.00000 0.00000 -0.00004 -0.00004 0.00319 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D97 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00005 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13504 D99 3.13839 0.00000 0.00000 -0.00003 -0.00003 3.13836 D100 0.00336 0.00000 0.00000 0.00002 0.00001 0.00337 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 -0.00002 -0.00002 0.02723 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13871 0.00000 0.00000 -0.00003 -0.00003 3.13868 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00191 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00225 0.00000 0.00000 0.00002 0.00002 0.00226 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14026 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13173 D122 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00068 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.689088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927890 6.677483 2 9 0 -2.006637 10.812424 2.835600 3 9 0 2.412565 9.468947 0.000339 4 8 0 1.072974 8.393400 4.471735 5 7 0 1.117099 11.170071 5.084212 6 7 0 2.152178 10.906935 5.913834 7 7 0 2.698816 12.551822 4.461689 8 7 0 -0.511454 7.358171 6.486304 9 7 0 3.789829 4.281455 11.978286 10 6 0 3.071492 11.760067 5.502023 11 6 0 1.463154 12.146052 4.227208 12 6 0 -0.104889 10.396238 5.145456 13 6 0 -0.064434 9.169053 4.193675 14 6 0 -1.365226 8.319594 4.372337 15 6 0 -1.373906 7.104400 3.433696 16 6 0 -1.499473 7.859441 5.800527 17 6 0 -2.209285 7.235702 8.040680 18 6 0 -0.890998 7.007050 7.765406 19 6 0 2.997809 4.743848 11.268221 20 6 0 0.109629 6.428817 8.681401 21 6 0 -0.108393 6.398279 10.064243 22 6 0 0.832838 5.843373 10.916325 23 6 0 2.017466 5.315864 10.389495 24 6 0 2.251182 5.348601 9.010392 25 6 0 1.300493 5.902370 8.167269 26 6 0 0.062717 9.652296 2.751577 27 6 0 1.188282 9.325221 1.997476 28 6 0 1.313691 9.799329 0.701881 29 6 0 0.353489 10.599912 0.105944 30 6 0 -0.775090 10.932362 0.846879 31 6 0 -0.898896 10.457679 2.141353 32 1 0 4.042829 11.817481 5.972586 33 1 0 0.793119 12.525579 3.469289 34 1 0 0.904098 7.946096 5.320651 35 1 0 -2.219755 8.957261 4.136005 36 1 0 -2.757816 7.022109 8.945895 37 1 0 -1.011526 6.825414 10.485923 38 1 0 0.658269 5.825201 11.985880 39 1 0 3.169828 4.940027 8.605211 40 1 0 1.475256 5.923998 7.098104 41 1 0 1.961494 8.705130 2.430565 42 1 0 0.486058 10.953340 -0.909315 43 1 0 -1.558335 11.555643 0.432428 44 1 0 -0.946346 11.045121 4.900930 45 1 0 -0.210085 10.061618 6.177806 46 1 0 -0.494832 6.482338 3.614844 47 1 0 -2.270600 6.503175 3.600084 48 1 0 -1.365138 7.426813 2.390125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904419 0.000000 3 F 8.728012 5.419685 0.000000 4 O 4.649019 4.244128 4.790061 0.000000 5 N 5.471962 3.865475 5.515235 2.843761 0.000000 6 N 5.994141 5.174958 6.091389 3.092279 1.352369 7 N 7.660690 5.273610 5.430442 4.464968 2.190571 8 N 2.553178 5.243575 7.421118 2.764163 4.375915 9 N 9.348821 12.642835 13.125477 8.979850 10.105681 10 C 7.269399 5.813366 5.995994 4.048458 2.083821 11 C 6.607056 3.969205 5.092611 3.780797 1.344153 12 C 4.096398 3.020810 5.802558 2.419220 1.447696 13 C 4.035557 2.883953 4.879500 1.404512 2.488604 14 C 2.848941 2.997861 5.891272 2.441341 3.846287 15 C 3.717720 3.808873 5.631730 2.954026 5.045690 16 C 1.733225 4.215224 7.178909 2.944196 4.280168 17 C 1.717989 6.318771 9.539180 4.985064 5.940101 18 C 2.539592 6.326808 8.790377 4.077673 5.343407 19 C 8.191559 11.531747 12.232507 7.950877 9.114570 20 C 3.986052 7.607100 9.481916 4.744355 6.036080 21 C 4.704280 8.679936 10.819723 6.054113 7.005180 22 C 6.078593 9.902131 11.610300 6.934915 7.903674 23 C 6.760586 10.171869 11.195480 6.736704 7.951631 24 C 6.292505 9.279571 9.908801 5.590919 7.112704 25 C 4.975484 7.966959 8.980863 4.462506 6.106353 26 C 5.265276 2.373854 3.622804 2.358894 2.975996 27 C 6.429409 3.622393 2.346930 2.646421 3.596732 28 C 7.599793 4.074763 1.344930 4.030679 4.595912 29 C 7.843670 3.614744 2.351602 4.944339 5.068661 30 C 6.923980 2.342244 3.608235 4.795962 4.646706 31 C 5.600104 1.354590 4.065379 3.685132 3.637603 32 H 8.070150 6.888168 6.621261 4.774612 3.125419 33 H 6.764999 3.342917 4.898899 4.261234 2.133153 34 H 4.126492 4.781599 5.735875 0.974299 3.239643 35 H 2.848943 2.275544 6.230886 3.357487 4.114635 36 H 2.453854 7.229555 10.618042 6.047603 6.865359 37 H 4.432327 8.684120 11.342845 6.555470 7.251592 38 H 6.777274 10.756474 12.649412 7.951729 8.741349 39 H 7.114964 9.724672 9.753378 5.779983 7.444769 40 H 4.914972 7.361333 7.988959 3.627339 5.630748 41 H 6.571641 4.511187 2.587060 2.247892 3.718976 42 H 8.877838 4.500863 2.596598 5.987776 6.030551 43 H 7.363375 2.555110 4.506557 5.765377 5.380121 44 H 4.130577 2.333228 6.146739 3.360579 2.075334 45 H 3.542111 3.868029 6.737258 2.709220 2.045980 46 H 4.208294 4.652142 5.517013 2.616188 5.170320 47 H 3.467263 4.384488 6.609539 3.938554 5.954751 48 H 4.613257 3.474526 4.914512 3.348400 5.237517 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 4.473967 6.432645 0.000000 9 N 9.129976 11.228914 7.624243 0.000000 10 C 1.320060 1.359434 5.760468 9.919053 0.000000 11 C 2.203376 1.321549 5.650345 11.284702 2.088273 12 C 2.438353 3.602061 3.345597 9.962277 3.475135 13 C 3.300386 4.376130 2.955549 9.967153 4.273073 14 C 4.630623 5.868235 2.474291 10.036514 5.726911 15 C 5.748358 6.878826 3.182237 10.375123 6.761270 16 C 4.757585 6.437124 1.302975 8.885010 6.016453 17 C 6.084718 8.072161 2.305150 7.760263 7.402787 18 C 5.281888 7.385514 1.379653 6.862024 6.589036 19 C 8.207813 10.362564 6.482001 1.159868 9.081949 20 C 5.646678 7.874075 2.463309 5.387438 6.877739 21 C 6.531773 8.782661 3.726325 4.831215 7.724913 22 C 7.239146 9.494603 4.871019 3.508724 8.326674 23 C 7.163084 9.378818 5.079504 2.595289 8.156353 24 C 6.363454 8.530971 4.247534 3.509221 7.354485 25 C 5.554188 7.739628 2.868475 4.831978 6.674772 26 C 3.992472 4.275600 4.420506 11.307938 4.589159 27 C 4.332294 4.331861 5.187289 11.481472 4.664419 28 C 5.393913 4.861167 6.538344 12.795917 5.475008 29 C 6.087785 5.318179 7.208745 13.881060 6.152330 30 C 5.851801 5.268541 6.681876 13.747046 6.095216 31 C 4.872627 4.765808 5.351230 12.525779 5.362303 32 H 2.099311 2.151380 6.394595 9.639717 1.080843 33 H 3.231540 2.148774 6.124247 12.220838 3.147857 34 H 3.267435 5.017125 1.925666 8.129031 4.390542 35 H 5.106437 6.100761 3.316517 10.930674 6.141581 36 H 6.956530 8.969987 3.347935 7.718694 8.263735 37 H 6.897234 9.102186 4.065816 5.634881 8.115485 38 H 8.057638 10.296830 5.827829 3.491400 9.115189 39 H 6.624433 8.679289 4.887640 3.492242 7.493489 40 H 5.166273 7.237115 2.525503 5.645474 6.257406 41 H 4.125223 4.412046 4.937488 10.680388 4.471978 42 H 7.023778 6.024876 8.283444 14.883521 6.959923 43 H 6.650905 5.945642 7.440709 14.656859 6.868616 44 H 3.262809 3.968664 4.036848 10.875086 4.124982 45 H 2.522801 4.196174 2.737631 9.113461 3.756348 46 H 5.645270 6.910512 3.002107 9.651392 6.643383 47 H 6.656388 7.875506 3.486527 10.576346 7.732413 48 H 6.074478 6.860964 4.184755 11.331363 6.938637 11 12 13 14 15 11 C 0.000000 12 C 2.522655 0.000000 13 C 3.346217 1.553547 0.000000 14 C 4.760523 2.549238 1.563829 0.000000 15 C 5.839249 3.921317 2.560288 1.535519 0.000000 16 C 5.443117 2.968051 2.521190 1.506483 2.487517 17 C 7.220867 4.774913 4.810165 3.917141 4.683951 18 C 6.668599 4.355307 4.256140 3.668866 4.359631 19 C 10.330714 8.891822 8.888700 8.909279 9.277062 20 C 7.372831 5.318773 5.261072 4.931355 5.495061 21 C 8.341321 6.338624 6.491741 6.137498 6.787067 22 C 9.212238 7.410185 7.553759 7.333958 7.902509 23 C 9.215883 7.603587 7.587462 7.528027 7.942506 24 C 8.348962 6.779929 6.569528 6.589139 6.879217 25 C 7.384720 5.594756 5.322001 5.229774 5.568123 26 C 3.218312 2.512409 1.526217 2.538105 3.003489 27 C 3.606154 3.567794 2.533175 3.629277 3.682333 28 C 4.237615 4.702556 3.806455 4.778960 4.684937 29 C 4.539463 5.064412 4.351041 5.133803 5.126054 30 C 4.231951 4.383420 3.849069 4.427604 4.658702 31 C 3.575007 3.107870 2.562988 3.125086 3.624950 32 H 3.131935 4.461798 5.200798 6.636495 7.615780 33 H 1.080477 2.854829 3.539265 4.812926 5.838360 34 H 4.375818 2.655549 1.924514 2.487696 3.075443 35 H 4.872425 2.749964 2.166469 1.092104 2.154482 36 H 8.144776 5.732897 5.869180 4.953807 5.683864 37 H 8.579321 6.487940 6.781004 6.303460 7.067040 38 H 10.039819 8.262456 8.510118 8.263326 8.882901 39 H 8.602699 7.243198 6.914244 7.064376 7.216273 40 H 6.852455 5.129388 4.619171 4.608364 4.789463 41 H 3.913593 3.807942 2.725466 3.871199 3.833210 42 H 5.362942 6.108996 5.433895 6.185443 6.093894 43 H 4.886547 5.066494 4.698354 5.102175 5.371703 44 H 2.733430 1.090363 2.190345 2.807734 4.226685 45 H 3.308991 1.090313 2.180519 2.762013 4.198781 46 H 6.023816 4.220598 2.781857 2.169537 1.092038 47 H 6.795311 4.715338 3.510900 2.171509 1.092344 48 H 5.800459 4.242354 2.824894 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734866 6.613637 5.702159 0.000000 20 C 3.596572 2.537509 1.474671 4.227570 0.000000 21 C 4.716924 3.034771 2.503543 3.719569 1.400257 22 C 5.972905 4.411625 3.775454 2.453545 2.420881 23 C 6.316429 5.202705 4.266746 1.435421 2.792149 24 C 5.538498 4.939358 3.764803 2.453767 2.421023 25 C 4.155888 3.756640 2.486855 3.720076 1.399870 26 C 3.866635 6.243119 5.748511 10.258697 6.749506 27 C 4.882186 7.240847 6.554871 10.498099 7.363933 28 C 6.137854 8.534724 7.908910 11.833921 8.745447 29 C 6.585736 8.991426 8.551301 12.879532 9.539180 30 C 5.874199 8.214194 7.955346 12.693969 9.079889 31 C 4.527813 6.848380 6.598247 11.451283 7.747327 32 H 6.812694 8.022384 7.120190 8.897871 7.200378 33 H 5.697675 7.608866 7.193541 11.235628 8.050079 34 H 2.452538 4.194803 3.175059 7.071889 3.771996 35 H 2.120058 4.267360 4.329141 9.790012 5.699095 36 H 3.489684 1.079779 2.208799 6.611422 2.940101 37 H 4.822887 2.753576 2.729237 4.584722 2.161152 38 H 6.859488 5.077104 4.648591 2.675408 3.403666 39 H 6.179936 5.875685 4.633375 2.675761 3.403986 40 H 3.778711 4.023041 2.686531 4.593561 2.150955 41 H 4.904093 7.143389 6.283368 9.740117 6.905357 42 H 7.650916 10.059230 9.629136 13.898167 10.611071 43 H 6.517811 8.773319 8.654918 13.585780 9.854542 44 H 3.356156 5.095559 4.951192 9.787993 6.059481 45 H 2.579622 3.931019 3.509203 8.030043 4.423511 46 H 2.771810 4.805719 4.202313 8.590406 5.102768 47 H 2.697413 4.501027 4.416683 9.468458 5.611666 48 H 3.440357 5.716457 5.412454 10.249595 6.538432 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407631 1.399700 0.000000 24 C 2.789269 2.426743 1.399150 0.000000 25 C 2.414415 2.789174 2.407557 1.386119 0.000000 26 C 8.005810 9.042350 8.997971 7.904678 6.702518 27 C 8.678773 9.580996 9.337477 8.131682 7.056546 28 C 10.061972 10.964290 10.697973 9.472023 8.421310 29 C 10.818261 11.820270 11.680814 10.510314 9.378095 30 C 10.293795 11.396359 11.419499 10.343097 9.121238 31 C 8.937327 10.064336 10.147673 9.121916 7.867643 32 H 7.958773 8.392531 8.116786 7.367814 6.879359 33 H 9.047097 10.005589 10.068181 9.183615 8.136052 34 H 5.091419 5.978134 5.818152 4.709119 3.526638 35 H 6.793397 8.061474 8.385699 7.534676 6.162434 36 H 2.942671 4.262020 5.272436 5.281558 4.281349 37 H 1.084393 2.133385 3.385681 3.873427 3.402000 38 H 2.146829 1.083860 2.157611 3.408526 3.873009 39 H 3.873242 3.408636 2.157049 1.083981 2.147629 40 H 3.395713 3.872727 3.390734 2.142426 1.083569 41 H 8.238874 9.026164 8.650713 7.392180 6.418890 42 H 11.896257 12.887116 12.719648 11.529498 10.419211 43 H 11.021461 12.176200 12.282687 11.252611 9.998008 44 H 6.996793 8.149151 8.469529 7.717655 6.493469 45 H 5.341797 6.429218 6.724767 6.024443 4.851717 46 H 6.461514 7.448665 7.319031 6.159374 4.927893 47 H 6.817000 7.974588 8.117470 7.144997 5.828623 48 H 7.844067 8.946199 8.938011 7.824619 6.542546 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405786 1.385305 0.000000 29 C 2.825225 2.428911 1.384942 0.000000 30 C 2.443024 2.785966 2.380713 1.390394 0.000000 31 C 1.394888 2.378965 2.720486 2.394073 1.384311 32 H 5.559156 5.491930 6.269087 7.036418 7.090039 33 H 3.050303 3.544669 3.919436 3.900455 3.445962 34 H 3.196745 3.609188 4.993523 5.876995 5.634900 35 H 2.758513 4.040224 4.998752 5.055816 4.099565 36 H 7.296771 8.316041 9.604888 10.031232 9.209525 37 H 8.304539 9.118220 10.487053 11.128974 10.480177 38 H 10.013675 10.597135 11.981314 12.807171 12.337543 39 H 8.131707 8.174266 9.461537 10.592620 10.567033 40 H 5.898116 6.137351 7.480371 8.486037 8.320191 41 H 2.146049 1.081636 2.145988 3.402902 3.867495 42 H 3.908204 3.404896 2.147713 1.083160 2.162209 43 H 3.410131 3.868858 3.377245 2.162194 1.083384 44 H 2.752797 3.993087 4.928669 4.987953 4.059234 45 H 3.461360 4.469102 5.690030 6.121673 5.431041 46 H 3.332376 3.678415 4.770590 5.475988 5.248132 47 H 4.010149 4.743011 5.666688 5.989834 5.425347 48 H 2.668743 3.205944 3.956655 4.270798 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399066 0.000000 33 H 2.983712 4.162753 0.000000 34 H 4.434723 5.026358 4.940801 0.000000 35 H 2.823926 7.125577 4.717501 3.490601 0.000000 36 H 7.846051 8.836568 8.537595 5.235051 5.212424 37 H 9.101532 8.416499 9.218557 5.621884 6.806324 38 H 10.990874 9.139058 10.837231 6.998850 8.928234 39 H 9.422338 7.415674 9.463986 4.995830 8.072148 40 H 7.124622 6.526283 7.564025 2.752170 5.623861 41 H 3.367032 5.154085 4.127938 3.169671 4.522713 42 H 3.386791 7.794736 4.662444 6.930421 6.063085 43 H 2.135606 7.882572 3.961393 6.556457 4.572258 44 H 2.821809 5.161090 2.695754 3.633767 2.562390 45 H 4.113912 4.605697 3.796523 2.539990 3.070396 46 H 4.258847 7.390066 6.180677 2.647522 3.061407 47 H 4.432557 8.586617 6.758167 3.888583 2.512435 48 H 3.076592 7.833141 5.640929 3.742602 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726916 2.457338 0.000000 39 H 6.291907 4.957367 4.303532 0.000000 40 H 4.747534 4.298134 4.956570 2.472073 0.000000 41 H 8.219122 8.789823 10.064613 7.332280 5.455002 42 H 11.095154 12.212042 13.878527 11.571031 9.507446 43 H 9.719609 11.124155 13.085624 11.528933 9.238470 44 H 5.985632 7.000166 8.945326 8.242376 6.075988 45 H 4.836514 5.447495 7.241201 6.599000 4.561493 46 H 5.816577 6.899015 8.475596 6.380613 4.040556 47 H 5.392992 7.007416 8.908394 7.555990 5.157812 48 H 6.714273 8.125803 9.936692 8.085624 5.700119 41 42 43 44 45 41 H 0.000000 42 H 4.287908 0.000000 43 H 4.950472 2.518449 0.000000 44 H 4.475913 5.984910 4.539017 0.000000 45 H 4.538461 7.176842 6.087631 1.771940 0.000000 46 H 3.518076 6.435838 6.082535 4.762025 4.411475 47 H 4.911924 6.909255 6.005730 4.906640 4.853132 48 H 3.564016 5.172003 4.573526 4.423990 4.756351 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774656 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319020 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790114651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365548256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000032 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3653 3593. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3668 3569. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000712 0.000001335 -0.000001476 2 9 0.000000712 0.000001355 -0.000000630 3 9 0.000000084 -0.000001090 -0.000001614 4 8 0.000000159 0.000000785 -0.000001441 5 7 0.000011170 0.000004683 0.000002108 6 7 0.000000539 -0.000003472 -0.000000075 7 7 0.000001800 0.000001679 -0.000002470 8 7 -0.000006517 0.000003069 0.000000761 9 7 -0.000001989 -0.000003600 -0.000002334 10 6 0.000000844 -0.000004904 0.000003107 11 6 -0.000003702 -0.000002567 -0.000003073 12 6 -0.000001118 0.000003105 -0.000000431 13 6 -0.000001734 0.000001011 -0.000003397 14 6 -0.000001529 0.000000579 0.000000610 15 6 0.000000460 0.000001804 0.000000687 16 6 0.000001909 -0.000001602 0.000002499 17 6 0.000001061 0.000002176 0.000001680 18 6 0.000002329 0.000000595 -0.000001385 19 6 0.000004766 -0.000000738 -0.000000572 20 6 -0.000000672 0.000000076 0.000000392 21 6 -0.000000987 0.000002309 0.000000518 22 6 0.000002621 -0.000005359 0.000001297 23 6 -0.000005093 -0.000001600 -0.000001017 24 6 0.000001281 -0.000000353 -0.000003490 25 6 0.000000270 -0.000004911 -0.000001781 26 6 -0.000002765 0.000002151 0.000000875 27 6 -0.000000710 0.000000479 -0.000000161 28 6 -0.000001593 -0.000000831 0.000001882 29 6 -0.000001723 0.000000650 -0.000000542 30 6 -0.000001437 0.000002943 -0.000000031 31 6 0.000001746 -0.000001738 0.000003506 32 1 0.000002092 -0.000002255 -0.000000981 33 1 0.000002252 -0.000000211 0.000000917 34 1 0.000003264 -0.000004116 0.000000953 35 1 -0.000000561 0.000001506 0.000001284 36 1 0.000000451 0.000001407 0.000002775 37 1 -0.000000062 0.000000258 0.000000135 38 1 0.000000356 -0.000000446 -0.000000244 39 1 -0.000000798 -0.000002575 -0.000002010 40 1 -0.000000778 -0.000000503 -0.000000157 41 1 -0.000001785 -0.000000993 -0.000001465 42 1 -0.000000683 0.000001088 -0.000000200 43 1 0.000000410 0.000002260 0.000000827 44 1 0.000002291 0.000000713 0.000003677 45 1 0.000001436 0.000001000 -0.000000748 46 1 -0.000003108 0.000000695 -0.000000412 47 1 -0.000002004 0.000002827 0.000001139 48 1 -0.000002245 0.000001324 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011170 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009016 RMS 0.000001379 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= 1.23D-09 DEPred=-1.69D-11 R=-7.30D+01 Trust test=-7.30D+01 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00014 0.00203 0.00303 0.00311 0.00490 Eigenvalues --- 0.00603 0.00701 0.01046 0.01131 0.01205 Eigenvalues --- 0.01422 0.01625 0.01716 0.01869 0.01891 Eigenvalues --- 0.01957 0.02043 0.02121 0.02139 0.02146 Eigenvalues --- 0.02182 0.02198 0.02213 0.02241 0.02311 Eigenvalues --- 0.02380 0.02498 0.02539 0.02579 0.02734 Eigenvalues --- 0.02836 0.03064 0.03239 0.04060 0.04428 Eigenvalues --- 0.04607 0.04702 0.04937 0.05324 0.05398 Eigenvalues --- 0.05526 0.05791 0.06002 0.06337 0.06811 Eigenvalues --- 0.07526 0.07961 0.08340 0.08715 0.10667 Eigenvalues --- 0.11699 0.12033 0.12933 0.13621 0.13841 Eigenvalues --- 0.14328 0.14754 0.15055 0.15251 0.15658 Eigenvalues --- 0.15682 0.15877 0.15964 0.16167 0.16383 Eigenvalues --- 0.16843 0.17519 0.17752 0.19241 0.19912 Eigenvalues --- 0.20429 0.20811 0.21600 0.21970 0.22310 Eigenvalues --- 0.22679 0.22951 0.23274 0.23510 0.23956 Eigenvalues --- 0.24337 0.24667 0.25359 0.26171 0.26479 Eigenvalues --- 0.27836 0.28374 0.28946 0.29432 0.29950 Eigenvalues --- 0.30291 0.31181 0.32333 0.32839 0.33960 Eigenvalues --- 0.34143 0.34296 0.34583 0.34799 0.35071 Eigenvalues --- 0.35232 0.35368 0.35435 0.35474 0.35568 Eigenvalues --- 0.35612 0.35721 0.35740 0.35957 0.36369 Eigenvalues --- 0.36713 0.37848 0.38765 0.39580 0.40208 Eigenvalues --- 0.40936 0.41053 0.42089 0.42955 0.43090 Eigenvalues --- 0.44882 0.45074 0.45624 0.46682 0.47425 Eigenvalues --- 0.47761 0.47995 0.48419 0.49922 0.50268 Eigenvalues --- 0.50970 0.52165 0.53400 0.55008 0.58044 Eigenvalues --- 0.59004 0.63149 1.26993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-9.02945302D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00753 0.52032 0.02588 0.26602 0.18025 Iteration 1 RMS(Cart)= 0.00004415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73575 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46227 0.00000 -0.00001 0.00000 -0.00001 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00001 0.00000 0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00001 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86051 0.00001 0.00003 0.00000 0.00003 1.86054 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78841 0.00000 -0.00001 0.00000 -0.00001 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86037 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93135 0.00000 0.00002 0.00000 0.00002 1.93137 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89708 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91351 0.00000 -0.00001 0.00000 -0.00001 1.91350 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86968 0.00000 -0.00001 0.00000 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90810 0.00000 0.00001 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92528 0.00000 -0.00001 0.00000 -0.00001 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 -0.00001 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0.00002 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.293438D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927847 6.677458 2 9 0 -2.006632 10.812451 2.835601 3 9 0 2.412507 9.468886 0.000283 4 8 0 1.072991 8.393392 4.471686 5 7 0 1.117138 11.170052 5.084227 6 7 0 2.152190 10.906935 5.913882 7 7 0 2.698833 12.551842 4.461753 8 7 0 -0.511451 7.358171 6.486302 9 7 0 3.789861 4.281572 11.978328 10 6 0 3.071494 11.760093 5.502105 11 6 0 1.463188 12.146035 4.227230 12 6 0 -0.104857 10.396223 5.145463 13 6 0 -0.064428 9.169050 4.193658 14 6 0 -1.365220 8.319592 4.372330 15 6 0 -1.373924 7.104413 3.433673 16 6 0 -1.499468 7.859422 5.800516 17 6 0 -2.209285 7.235688 8.040670 18 6 0 -0.890995 7.007043 7.765400 19 6 0 2.997839 4.743932 11.268245 20 6 0 0.109623 6.428803 8.681402 21 6 0 -0.108407 6.398271 10.064244 22 6 0 0.832824 5.843365 10.916333 23 6 0 2.017464 5.315882 10.389507 24 6 0 2.251186 5.348606 9.010402 25 6 0 1.300485 5.902341 8.167272 26 6 0 0.062705 9.652300 2.751561 27 6 0 1.188248 9.325196 1.997438 28 6 0 1.313652 9.799302 0.701844 29 6 0 0.353465 10.599919 0.105924 30 6 0 -0.775094 10.932395 0.846877 31 6 0 -0.898897 10.457698 2.141350 32 1 0 4.042814 11.817536 5.972698 33 1 0 0.793166 12.525545 3.469292 34 1 0 0.904151 7.946043 5.320586 35 1 0 -2.219748 8.957266 4.136013 36 1 0 -2.757812 7.022095 8.945890 37 1 0 -1.011548 6.825401 10.485915 38 1 0 0.658251 5.825206 11.985888 39 1 0 3.169840 4.940042 8.605228 40 1 0 1.475250 5.923967 7.098109 41 1 0 1.961444 8.705069 2.430503 42 1 0 0.486035 10.953354 -0.909333 43 1 0 -1.558325 11.555703 0.432440 44 1 0 -0.946317 11.045120 4.900994 45 1 0 -0.210027 10.061575 6.177804 46 1 0 -0.494874 6.482316 3.614810 47 1 0 -2.270639 6.503218 3.600055 48 1 0 -1.365151 7.426837 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244137 4.790035 0.000000 5 N 5.471998 3.865507 5.515291 2.843765 0.000000 6 N 5.994169 5.174993 6.091503 3.092330 1.352365 7 N 7.660718 5.273637 5.430590 4.464993 2.190564 8 N 2.553176 5.243590 7.421124 2.764203 4.375907 9 N 9.348825 12.642831 13.125505 8.979873 10.105604 10 C 7.269425 5.813401 5.996160 4.048513 2.083813 11 C 6.607082 3.969223 5.092682 3.780786 1.344149 12 C 4.096429 3.020838 5.802581 2.419222 1.447699 13 C 4.035572 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997881 5.891256 2.441350 3.846301 15 C 3.717701 3.808879 5.631692 2.954036 5.045706 16 C 1.733227 4.215249 7.178901 2.944224 4.280184 17 C 1.717993 6.318786 9.539180 4.985104 5.940107 18 C 2.539595 6.326823 8.790383 4.077715 5.343401 19 C 8.191563 11.531745 12.232529 7.950900 9.114501 20 C 3.986055 7.607122 9.481941 4.744407 6.036075 21 C 4.704283 8.679950 10.819750 6.054166 7.005172 22 C 6.078599 9.902149 11.610338 6.934969 7.903663 23 C 6.760585 10.171879 11.195512 6.736743 7.951597 24 C 6.292507 9.279590 9.908833 5.590958 7.112676 25 C 4.975486 7.966990 8.980899 4.462561 6.106355 26 C 5.265280 2.373851 3.622808 2.358888 2.976026 27 C 6.429405 3.622389 2.346930 2.646403 3.596780 28 C 7.599787 4.074760 1.344933 4.030658 4.595961 29 C 7.843675 3.614742 2.351606 4.944326 5.068704 30 C 6.923993 2.342241 3.608237 4.795956 4.646737 31 C 5.600116 1.354588 4.065380 3.685128 3.637633 32 H 8.070177 6.888205 6.621465 4.774689 3.125411 33 H 6.765021 3.342921 4.898923 4.261195 2.133151 34 H 4.126561 4.781642 5.735836 0.974299 3.239671 35 H 2.848934 2.275566 6.230875 3.357494 4.114650 36 H 2.453863 7.229572 10.618045 6.047645 6.865365 37 H 4.432328 8.684128 11.342867 6.555521 7.251588 38 H 6.777278 10.756485 12.649448 7.951781 8.741331 39 H 7.114968 9.724693 9.753413 5.780015 7.444734 40 H 4.914970 7.361369 7.988994 3.627391 5.630753 41 H 6.571630 4.511184 2.587053 2.247870 3.719039 42 H 8.877845 4.500863 2.596602 5.987762 6.030590 43 H 7.363397 2.555109 4.506558 5.765374 5.380144 44 H 4.130587 2.333293 6.146802 3.360591 2.075338 45 H 3.542157 3.868065 6.737264 2.709209 2.045972 46 H 4.208272 4.652166 5.516998 2.616228 5.170363 47 H 3.467225 4.384470 6.609493 3.938572 5.954758 48 H 4.613242 3.474528 4.914459 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473967 6.432646 0.000000 9 N 9.129891 11.228829 7.624244 0.000000 10 C 1.320060 1.359439 5.760474 9.918961 0.000000 11 C 2.203381 1.321551 5.650332 11.284623 2.088278 12 C 2.438351 3.602059 3.345583 9.962219 3.475131 13 C 3.300427 4.376159 2.955559 9.967149 4.273119 14 C 4.630649 5.868259 2.474294 10.036517 5.726943 15 C 5.748400 6.878865 3.182263 10.375174 6.761324 16 C 4.757604 6.437144 1.302970 8.885008 6.016475 17 C 6.084715 8.072160 2.305148 7.760264 7.402782 18 C 5.281880 7.385508 1.379651 6.862024 6.589029 19 C 8.207736 10.362489 6.482001 1.159868 9.081867 20 C 5.646673 7.874074 2.463315 5.387436 6.877736 21 C 6.531758 8.782650 3.726329 4.831213 7.724896 22 C 7.239128 9.494590 4.871025 3.508718 8.326654 23 C 7.163047 9.378787 5.079504 2.595292 8.156319 24 C 6.363432 8.530955 4.247540 3.509226 7.354469 25 C 5.554200 7.739645 2.868486 4.831980 6.674792 26 C 3.992534 4.275660 4.420517 11.307945 4.589236 27 C 4.332392 4.331969 5.187299 11.481494 4.664550 28 C 5.394010 4.861288 6.538354 12.795938 5.475145 29 C 6.087862 5.318271 7.208761 13.881078 6.152435 30 C 5.851854 5.268597 6.681894 13.747053 6.095283 31 C 4.872674 4.765855 5.351242 12.525778 5.362361 32 H 2.099312 2.151382 6.394611 9.639622 1.080843 33 H 3.231543 2.148776 6.124225 12.220760 3.147861 34 H 3.267490 5.017157 1.925725 8.129034 4.390593 35 H 5.106455 6.100780 3.316511 10.930665 6.141603 36 H 6.956521 8.969981 3.347934 7.718690 8.263722 37 H 6.897220 9.102174 4.065815 5.634881 8.115465 38 H 8.057610 10.296805 5.827832 3.491396 9.115156 39 H 6.624407 8.679270 4.887648 3.492250 7.493473 40 H 5.166296 7.237143 2.525515 5.645478 6.257442 41 H 4.125352 4.412185 4.937494 10.680421 4.472149 42 H 7.023852 6.024965 8.283462 14.883540 6.960026 43 H 6.650942 5.945675 7.440730 14.656862 6.868660 44 H 3.262788 3.968659 4.036819 10.875000 4.124963 45 H 2.522769 4.196156 2.737594 9.113375 3.756317 46 H 5.645347 6.910588 3.002143 9.651459 6.643478 47 H 6.656421 7.875533 3.486561 10.576428 7.732458 48 H 6.074519 6.861003 4.184776 11.331410 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760527 2.549245 1.563829 0.000000 15 C 5.839255 3.921323 2.560290 1.535517 0.000000 16 C 5.443125 2.968062 2.521202 1.506484 2.487518 17 C 7.220866 4.774916 4.810177 3.917144 4.683961 18 C 6.668588 4.355298 4.256152 3.668869 4.359651 19 C 10.330643 8.891770 8.888696 8.909280 9.277106 20 C 7.372824 5.318767 5.261092 4.931364 5.495091 21 C 8.341310 6.338615 6.491759 6.137503 6.787094 22 C 9.212226 7.410175 7.553780 7.333967 7.902542 23 C 9.215849 7.603558 7.587471 7.528031 7.942543 24 C 8.348935 6.779906 6.569542 6.589147 6.879257 25 C 7.384722 5.594756 5.322028 5.229787 5.568160 26 C 3.218332 2.512422 1.526216 2.538104 3.003483 27 C 3.606203 3.567812 2.533173 3.629264 3.682306 28 C 4.237672 4.702577 3.806453 4.778950 4.684910 29 C 4.539507 5.064436 4.351045 5.133809 5.126047 30 C 4.231976 4.383440 3.849075 4.427619 4.658708 31 C 3.575028 3.107889 2.562991 3.125096 3.624951 32 H 3.131939 4.461796 5.200856 6.636537 7.615854 33 H 1.080476 2.854822 3.539242 4.812914 5.838340 34 H 4.375830 2.655588 1.924541 2.487724 3.075452 35 H 4.872432 2.749974 2.166467 1.092105 2.154476 36 H 8.144775 5.732901 5.869194 4.953813 5.683877 37 H 8.579313 6.487934 6.781019 6.303461 7.067056 38 H 10.039800 8.262441 8.510135 8.263332 8.882932 39 H 8.602667 7.243171 6.914257 7.064387 7.216320 40 H 6.852461 5.129389 4.619199 4.608379 4.789502 41 H 3.913659 3.807967 2.725464 3.871173 3.833162 42 H 5.362984 6.109019 5.433900 6.185452 6.093891 43 H 4.886559 5.066513 4.698362 5.102200 5.371722 44 H 2.733438 1.090361 2.190363 2.807752 4.226708 45 H 3.308983 1.090311 2.180513 2.762013 4.198776 46 H 6.023851 4.220626 2.781886 2.169545 1.092036 47 H 6.795307 4.715335 3.510895 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939358 3.764804 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720074 1.399873 26 C 3.866642 6.243127 5.748522 10.258703 6.749529 27 C 4.882184 7.240852 6.554882 10.498117 7.363960 28 C 6.137852 8.534727 7.908919 11.833937 8.745473 29 C 6.585748 8.991437 8.551317 12.879546 9.539209 30 C 5.874217 8.214208 7.955362 12.693975 9.079915 31 C 4.527827 6.848390 6.598259 11.451283 7.747347 32 H 6.812724 8.022381 7.120189 8.897789 7.200382 33 H 5.697673 7.608863 7.193525 11.235557 8.050067 34 H 2.452594 4.194872 3.175120 7.071894 3.772052 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822886 2.753567 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179937 5.875688 4.633378 2.675761 3.403989 40 H 3.778713 4.023038 2.686531 4.593560 2.150956 41 H 4.904082 7.143392 6.283377 9.740144 6.905387 42 H 7.650929 10.059243 9.629153 13.898183 10.611101 43 H 6.517837 8.773338 8.654937 13.585784 9.854569 44 H 3.356157 5.095531 4.951156 9.787912 6.059445 45 H 2.579628 3.931023 3.509179 8.029964 4.423484 46 H 2.771812 4.805727 4.202339 8.590465 5.102807 47 H 2.697410 4.501037 4.416713 9.468531 5.611708 48 H 3.440360 5.716467 5.412472 10.249635 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005830 9.042376 8.997990 7.904702 6.702553 27 C 8.678800 9.581031 9.337506 8.131714 7.056585 28 C 10.061998 10.964324 10.698001 9.472053 8.421347 29 C 10.818287 11.820302 11.680840 10.510346 9.378136 30 C 10.293815 11.396384 11.419518 10.343124 9.121275 31 C 8.937342 10.064355 10.147686 9.121936 7.867674 32 H 7.958757 8.392513 8.116757 7.367810 6.879393 33 H 9.047083 10.005574 10.068144 9.183582 8.136045 34 H 5.091480 5.978188 5.818176 4.709132 3.526673 35 H 6.793390 8.061471 8.385692 7.534677 6.162440 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238908 9.026209 8.650750 7.392217 6.418931 42 H 11.896283 12.887150 12.719676 11.529532 10.419253 43 H 11.021480 12.176223 12.282704 11.252638 9.998046 44 H 6.996746 8.149104 8.469471 7.717612 6.493448 45 H 5.341773 6.429190 6.724712 6.024388 4.851686 46 H 6.461550 7.448710 7.319080 6.159428 4.927941 47 H 6.817037 7.974635 8.117527 7.145060 5.828675 48 H 7.844091 8.946230 8.938045 7.824658 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492085 6.269250 7.036543 7.090117 33 H 3.050286 3.544669 3.919448 3.900463 3.445958 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040213 4.998745 5.055824 4.099582 36 H 7.296781 8.316048 9.604894 10.031245 9.209541 37 H 8.304553 9.118242 10.487072 11.128992 10.480190 38 H 10.013696 10.597167 11.981345 12.807198 12.337561 39 H 8.131733 8.174300 9.461571 10.592656 10.567063 40 H 5.898154 6.137391 7.480410 8.486082 8.320234 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993138 4.928730 4.988019 4.059297 45 H 3.461362 4.469104 5.690037 6.121689 5.431061 46 H 3.332401 3.678418 4.770590 5.476004 5.248160 47 H 4.010131 4.742978 5.666651 5.989811 5.425334 48 H 2.668728 3.205901 3.956614 4.270782 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399133 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026422 4.940794 0.000000 35 H 2.823937 7.125605 4.717497 3.490635 0.000000 36 H 7.846063 8.836552 8.537595 5.235120 5.212420 37 H 9.101540 8.416478 9.218548 5.621954 6.806310 38 H 10.990888 9.139022 10.837211 6.998905 8.928226 39 H 9.422361 7.415674 9.463946 4.995825 8.072153 40 H 7.124658 6.526338 7.564019 2.752187 5.623871 41 H 3.367027 5.154289 4.127952 3.169632 4.522691 42 H 3.386795 7.794860 4.662453 6.930414 6.063097 43 H 2.135611 7.882625 3.961384 6.556478 4.572287 44 H 2.821870 5.161066 2.695779 3.633809 2.562413 45 H 4.113930 4.605663 3.796523 2.540018 3.070406 46 H 4.258871 7.390184 6.180683 2.647534 3.061409 47 H 4.432539 8.586681 6.758136 3.888606 2.512407 48 H 3.076588 7.833218 5.640904 3.742596 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291905 4.957375 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789852 10.064656 7.332318 5.455040 42 H 11.095169 12.212061 13.878555 11.571068 9.507492 43 H 9.719630 11.124167 13.085639 11.528963 9.238515 44 H 5.985602 7.000116 8.945270 8.242335 6.075978 45 H 4.836522 5.447483 7.241171 6.598939 4.561460 46 H 5.816586 6.899040 8.475638 6.380675 4.040608 47 H 5.393006 7.007437 8.908439 7.556063 5.157867 48 H 6.714286 8.125817 9.936721 8.085670 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475962 5.984978 4.539078 0.000000 45 H 4.538465 7.176858 6.087655 1.771928 0.000000 46 H 3.518056 6.435856 6.082571 4.762064 4.411482 47 H 4.911876 6.909236 6.005729 4.906643 4.853124 48 H 3.563950 5.171993 4.573544 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725337771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300773497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000044 -0.000018 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3672 3511. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 0.000001932 0.000001273 2 9 0.000000467 0.000001816 0.000001228 3 9 -0.000001527 -0.000000564 -0.000000714 4 8 -0.000000595 -0.000000356 -0.000000252 5 7 0.000001577 -0.000000515 0.000000136 6 7 0.000001618 -0.000001117 -0.000000474 7 7 0.000002343 -0.000001370 -0.000000368 8 7 -0.000000322 0.000000313 0.000000044 9 7 -0.000000118 -0.000003171 -0.000001978 10 6 0.000002130 -0.000001788 -0.000000644 11 6 0.000001609 -0.000000567 0.000000087 12 6 0.000001024 0.000000303 0.000000431 13 6 0.000000028 0.000000342 0.000000313 14 6 -0.000000526 0.000001291 0.000000706 15 6 -0.000001718 0.000001339 0.000000482 16 6 -0.000000345 0.000001216 0.000000611 17 6 0.000000130 0.000001246 0.000000830 18 6 -0.000000105 0.000000470 0.000000363 19 6 -0.000000009 -0.000002436 -0.000001560 20 6 0.000000031 -0.000000403 -0.000000230 21 6 0.000000525 -0.000000386 0.000000057 22 6 0.000000349 -0.000001003 -0.000000636 23 6 -0.000000024 -0.000001787 -0.000001223 24 6 -0.000000566 -0.000001737 -0.000001102 25 6 -0.000000642 -0.000000940 -0.000000785 26 6 -0.000000390 0.000000550 0.000000301 27 6 -0.000000947 -0.000000089 -0.000000085 28 6 -0.000001126 0.000000095 -0.000000331 29 6 -0.000000772 0.000000720 0.000000270 30 6 -0.000000407 0.000001302 0.000000941 31 6 -0.000000123 0.000001298 0.000000650 32 1 0.000002292 -0.000002440 -0.000001058 33 1 0.000001735 -0.000000003 0.000000335 34 1 -0.000000373 -0.000000290 -0.000000390 35 1 -0.000000259 0.000001808 0.000001091 36 1 0.000000466 0.000001507 0.000001043 37 1 0.000000937 0.000000186 0.000000285 38 1 0.000000884 -0.000001103 -0.000000493 39 1 -0.000001020 -0.000002238 -0.000001648 40 1 -0.000000980 -0.000000909 -0.000000834 41 1 -0.000001078 -0.000000584 -0.000000638 42 1 -0.000001004 0.000000777 0.000000252 43 1 -0.000000077 0.000001870 0.000001162 44 1 0.000001377 0.000000925 0.000000853 45 1 0.000001256 0.000000268 0.000000370 46 1 -0.000002046 0.000000808 0.000000058 47 1 -0.000002026 0.000001917 0.000000763 48 1 -0.000001925 0.000001501 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000001085 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 0.000000043 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 142 143 144 145 146 147 148 149 150 151 DE= -1.33D-09 DEPred=-1.29D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00012 0.00028 0.00173 0.00252 0.00363 Eigenvalues --- 0.00584 0.00687 0.00845 0.01103 0.01262 Eigenvalues --- 0.01396 0.01458 0.01731 0.01846 0.01891 Eigenvalues --- 0.01904 0.02014 0.02064 0.02127 0.02158 Eigenvalues --- 0.02182 0.02185 0.02207 0.02241 0.02319 Eigenvalues --- 0.02353 0.02420 0.02574 0.02645 0.02756 Eigenvalues --- 0.03013 0.03411 0.03478 0.04177 0.04296 Eigenvalues --- 0.04690 0.04958 0.05065 0.05430 0.05577 Eigenvalues --- 0.05608 0.05908 0.06066 0.06300 0.07309 Eigenvalues --- 0.07921 0.08493 0.09040 0.10058 0.11000 Eigenvalues --- 0.11783 0.11980 0.12523 0.13012 0.13981 Eigenvalues --- 0.14362 0.14816 0.14890 0.15263 0.15491 Eigenvalues --- 0.15636 0.15813 0.15942 0.16073 0.16299 Eigenvalues --- 0.16619 0.17196 0.18224 0.18833 0.19871 Eigenvalues --- 0.20409 0.20708 0.21261 0.22112 0.22185 Eigenvalues --- 0.22638 0.23007 0.23437 0.23470 0.24467 Eigenvalues --- 0.24615 0.25306 0.25663 0.26405 0.27371 Eigenvalues --- 0.27928 0.28361 0.29514 0.29811 0.30261 Eigenvalues --- 0.30558 0.31560 0.32478 0.33414 0.33520 Eigenvalues --- 0.33878 0.34357 0.34600 0.34817 0.35093 Eigenvalues --- 0.35249 0.35372 0.35428 0.35532 0.35591 Eigenvalues --- 0.35646 0.35725 0.35982 0.36032 0.36448 Eigenvalues --- 0.37338 0.37601 0.38424 0.39590 0.40444 Eigenvalues --- 0.41544 0.41825 0.43051 0.43516 0.44777 Eigenvalues --- 0.45028 0.46550 0.46852 0.47261 0.47515 Eigenvalues --- 0.48266 0.48618 0.49284 0.50630 0.52030 Eigenvalues --- 0.52455 0.53719 0.55368 0.58117 0.59405 Eigenvalues --- 0.60877 0.64676 1.26027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-9.13327423D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.62534 0.01289 0.41405 -0.00144 -0.05084 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.614873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927858 6.677468 2 9 0 -2.006632 10.812447 2.835593 3 9 0 2.412525 9.468893 0.000299 4 8 0 1.072993 8.393397 4.471690 5 7 0 1.117134 11.170065 5.084216 6 7 0 2.152195 10.906954 5.913864 7 7 0 2.698815 12.551867 4.461735 8 7 0 -0.511451 7.358169 6.486308 9 7 0 3.789851 4.281547 11.978328 10 6 0 3.071489 11.760119 5.502082 11 6 0 1.463171 12.146054 4.227220 12 6 0 -0.104857 10.396230 5.145461 13 6 0 -0.064427 9.169053 4.193661 14 6 0 -1.365218 8.319595 4.372337 15 6 0 -1.373921 7.104415 3.433682 16 6 0 -1.499467 7.859426 5.800524 17 6 0 -2.209285 7.235685 8.040675 18 6 0 -0.890996 7.007039 7.765405 19 6 0 2.997837 4.743913 11.268240 20 6 0 0.109622 6.428795 8.681405 21 6 0 -0.108401 6.398273 10.064248 22 6 0 0.832828 5.843362 10.916334 23 6 0 2.017461 5.315867 10.389506 24 6 0 2.251177 5.348584 9.010399 25 6 0 1.300476 5.902320 8.167271 26 6 0 0.062706 9.652297 2.751562 27 6 0 1.188254 9.325196 1.997445 28 6 0 1.313662 9.799300 0.701852 29 6 0 0.353474 10.599911 0.105924 30 6 0 -0.775090 10.932384 0.846872 31 6 0 -0.898897 10.457691 2.141346 32 1 0 4.042812 11.817566 5.972668 33 1 0 0.793141 12.525560 3.469287 34 1 0 0.904148 7.946043 5.320588 35 1 0 -2.219746 8.957269 4.136018 36 1 0 -2.757811 7.022091 8.945895 37 1 0 -1.011537 6.825413 10.485921 38 1 0 0.658259 5.825207 11.985890 39 1 0 3.169828 4.940012 8.605224 40 1 0 1.475236 5.923941 7.098107 41 1 0 1.961451 8.705076 2.430516 42 1 0 0.486047 10.953345 -0.909333 43 1 0 -1.558321 11.555690 0.432431 44 1 0 -0.946320 11.045124 4.900993 45 1 0 -0.210021 10.061587 6.177805 46 1 0 -0.494872 6.482317 3.614824 47 1 0 -2.270637 6.503222 3.600061 48 1 0 -1.365142 7.426838 2.390113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.728005 5.419684 0.000000 4 O 4.649056 4.244138 4.790030 0.000000 5 N 5.472001 3.865503 5.515273 2.843769 0.000000 6 N 5.994177 5.174990 6.091473 3.092331 1.352366 7 N 7.660719 5.273628 5.430571 4.465005 2.190564 8 N 2.553176 5.243598 7.421126 2.764207 4.375923 9 N 9.348823 12.642843 13.125501 8.979880 10.105636 10 C 7.269432 5.813395 5.996129 4.048520 2.083814 11 C 6.607080 3.969215 5.092674 3.780799 1.344149 12 C 4.096430 3.020841 5.802573 2.419222 1.447699 13 C 4.035573 2.883964 4.879497 1.404517 2.488619 14 C 2.848940 2.997883 5.891260 2.441350 3.846300 15 C 3.717704 3.808876 5.631700 2.954035 5.045704 16 C 1.733227 4.215254 7.178905 2.944227 4.280190 17 C 1.717993 6.318795 9.539183 4.985108 5.940123 18 C 2.539595 6.326833 8.790384 4.077719 5.343421 19 C 8.191562 11.531754 12.232520 7.950902 9.114529 20 C 3.986055 7.607132 9.481939 4.744412 6.036099 21 C 4.704282 8.679957 10.819744 6.054165 7.005188 22 C 6.078598 9.902157 11.610330 6.934969 7.903683 23 C 6.760584 10.171888 11.195505 6.736746 7.951624 24 C 6.292506 9.279600 9.908829 5.590964 7.112708 25 C 4.975485 7.967001 8.980899 4.462570 6.106389 26 C 5.265282 2.373851 3.622808 2.358887 2.976023 27 C 6.429406 3.622389 2.346931 2.646398 3.596770 28 C 7.599791 4.074760 1.344934 4.030654 4.595948 29 C 7.843680 3.614742 2.351606 4.944323 5.068692 30 C 6.923998 2.342241 3.608238 4.795954 4.646729 31 C 5.600119 1.354587 4.065381 3.685127 3.637628 32 H 8.070186 6.888199 6.621427 4.774694 3.125412 33 H 6.765017 3.342911 4.898928 4.261209 2.133151 34 H 4.126559 4.781643 5.735830 0.974300 3.239684 35 H 2.848936 2.275567 6.230880 3.357493 4.114646 36 H 2.453863 7.229583 10.618047 6.047648 6.865381 37 H 4.432326 8.684133 11.342859 6.555517 7.251597 38 H 6.777278 10.756493 12.649439 7.951780 8.741349 39 H 7.114967 9.724704 9.753410 5.780024 7.444771 40 H 4.914968 7.361380 7.988998 3.627406 5.630791 41 H 6.571630 4.511184 2.587053 2.247864 3.719027 42 H 8.877851 4.500863 2.596602 5.987758 6.030578 43 H 7.363402 2.555108 4.506559 5.765373 5.380136 44 H 4.130585 2.333297 6.146799 3.360592 2.075337 45 H 3.542163 3.868072 6.737256 2.709208 2.045972 46 H 4.208272 4.652165 5.517009 2.616228 5.170364 47 H 3.467232 4.384464 6.609501 3.938573 5.954757 48 H 4.613248 3.474523 4.914465 3.348388 5.237522 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473988 6.432666 0.000000 9 N 9.129932 11.228879 7.624243 0.000000 10 C 1.320060 1.359438 5.760497 9.919015 0.000000 11 C 2.203382 1.321551 5.650349 11.284661 2.088278 12 C 2.438352 3.602058 3.345594 9.962237 3.475132 13 C 3.300426 4.376163 2.955564 9.967157 4.273120 14 C 4.630650 5.868260 2.474294 10.036517 5.726945 15 C 5.748399 6.878866 3.182259 10.375167 6.761326 16 C 4.757615 6.437152 1.302971 8.885008 6.016487 17 C 6.084739 8.072177 2.305147 7.760263 7.402806 18 C 5.281907 7.385532 1.379651 6.862022 6.589058 19 C 8.207772 10.362532 6.481999 1.159868 9.081914 20 C 5.646706 7.874106 2.463315 5.387436 6.877774 21 C 6.531782 8.782672 3.726326 4.831211 7.724924 22 C 7.239158 9.494620 4.871023 3.508715 8.326689 23 C 7.163084 9.378827 5.079503 2.595292 8.156364 24 C 6.363474 8.531003 4.247539 3.509229 7.354521 25 C 5.554244 7.739691 2.868486 4.831981 6.674843 26 C 3.992528 4.275660 4.420520 11.307951 4.589232 27 C 4.332375 4.331965 5.187299 11.481495 4.664536 28 C 5.393988 4.861275 6.538355 12.795938 5.475123 29 C 6.087844 5.318256 7.208764 13.881080 6.152415 30 C 5.851842 5.268584 6.681898 13.747059 6.095268 31 C 4.872667 4.765847 5.351247 12.525786 5.362352 32 H 2.099312 2.151382 6.394635 9.639685 1.080842 33 H 3.231543 2.148776 6.124239 12.220794 3.147860 34 H 3.267505 5.017177 1.925726 8.129042 4.390613 35 H 5.106454 6.100776 3.316513 10.930666 6.141601 36 H 6.956546 8.969999 3.347933 7.718686 8.263747 37 H 6.897236 9.102186 4.065811 5.634879 8.115483 38 H 8.057636 10.296831 5.827830 3.491391 9.115187 39 H 6.624454 8.679325 4.887647 3.492254 7.493532 40 H 5.166345 7.237196 2.525516 5.645481 6.257499 41 H 4.125331 4.412182 4.937494 10.680420 4.472134 42 H 7.023832 6.024947 8.283465 14.883542 6.960002 43 H 6.650931 5.945659 7.440735 14.656870 6.868645 44 H 3.262789 3.968656 4.036827 10.875016 4.124962 45 H 2.522770 4.196154 2.737609 9.113392 3.756317 46 H 5.645348 6.910595 3.002135 9.651448 6.643483 47 H 6.656424 7.875534 3.486559 10.576423 7.732461 48 H 6.074511 6.860997 4.184772 11.331402 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553551 0.000000 14 C 4.760528 2.549244 1.563829 0.000000 15 C 5.839256 3.921321 2.560288 1.535517 0.000000 16 C 5.443132 2.968067 2.521204 1.506485 2.487518 17 C 7.220879 4.774927 4.810181 3.917144 4.683957 18 C 6.668607 4.355311 4.256157 3.668869 4.359647 19 C 10.330675 8.891784 8.888700 8.909278 9.277098 20 C 7.372849 5.318782 5.261098 4.931364 5.495085 21 C 8.341326 6.338623 6.491760 6.137501 6.787089 22 C 9.212248 7.410185 7.553782 7.333965 7.902537 23 C 9.215881 7.603573 7.587476 7.528029 7.942535 24 C 8.348973 6.779924 6.569549 6.589146 6.879248 25 C 7.384760 5.594777 5.322038 5.229787 5.568151 26 C 3.218337 2.512422 1.526216 2.538103 3.003479 27 C 3.606205 3.567808 2.533171 3.629264 3.682307 28 C 4.237668 4.702572 3.806452 4.778952 4.684912 29 C 4.539501 5.064433 4.351045 5.133811 5.126047 30 C 4.231969 4.383440 3.849075 4.427620 4.658705 31 C 3.575024 3.107890 2.562991 3.125097 3.624947 32 H 3.131939 4.461796 5.200856 6.636539 7.615855 33 H 1.080476 2.854822 3.539249 4.812915 5.838342 34 H 4.375848 2.655593 1.924540 2.487719 3.075443 35 H 4.872426 2.749971 2.166466 1.092105 2.154476 36 H 8.144789 5.732912 5.869199 4.953814 5.683874 37 H 8.579320 6.487936 6.781017 6.303458 7.067053 38 H 10.039818 8.262449 8.510136 8.263330 8.882927 39 H 8.602711 7.243192 6.914266 7.064386 7.216310 40 H 6.852505 5.129414 4.619212 4.608379 4.789491 41 H 3.913663 3.807959 2.725461 3.871174 3.833166 42 H 5.362975 6.109016 5.433900 6.185455 6.093892 43 H 4.886549 5.066513 4.698362 5.102201 5.371718 44 H 2.733434 1.090362 2.190364 2.807750 4.226705 45 H 3.308980 1.090311 2.180514 2.762016 4.198779 46 H 6.023859 4.220625 2.781885 2.169543 1.092037 47 H 6.795307 4.715334 3.510894 2.171498 1.092344 48 H 5.800458 4.242352 2.824882 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734861 6.613639 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227568 0.000000 21 C 4.716924 3.034768 2.503543 3.719573 1.400257 22 C 5.972908 4.411625 3.775456 2.453546 2.420882 23 C 6.316425 5.202700 4.266742 1.435424 2.792144 24 C 5.538498 4.939357 3.764802 2.453767 2.421023 25 C 4.155892 3.756636 2.486855 3.720074 1.399873 26 C 3.866644 6.243130 5.748526 10.258705 6.749533 27 C 4.882185 7.240853 6.554883 10.498113 7.363960 28 C 6.137855 8.534730 7.908920 11.833932 8.745473 29 C 6.585751 8.991442 8.551320 12.879545 9.539211 30 C 5.874220 8.214214 7.955367 12.693978 9.079920 31 C 4.527830 6.848396 6.598265 11.451287 7.747353 32 H 6.812736 8.022407 7.120220 8.897844 7.200424 33 H 5.697677 7.608872 7.193540 11.235586 8.050088 34 H 2.452592 4.194872 3.175122 7.071898 3.772056 35 H 2.120057 4.267354 4.329137 9.790002 5.699095 36 H 3.489688 1.079781 2.208797 6.611419 2.940089 37 H 4.822883 2.753570 2.729235 4.584729 2.161152 38 H 6.859489 5.077104 4.648593 2.675414 3.403666 39 H 6.179938 5.875686 4.633377 2.675760 3.403989 40 H 3.778714 4.023034 2.686529 4.593560 2.150956 41 H 4.904083 7.143391 6.283376 9.740137 6.905385 42 H 7.650933 10.059247 9.629156 13.898180 10.611103 43 H 6.517841 8.773344 8.654944 13.585788 9.854575 44 H 3.356159 5.095539 4.951167 9.787925 6.059458 45 H 2.579637 3.931039 3.509197 8.029978 4.423502 46 H 2.771809 4.805719 4.202329 8.590451 5.102796 47 H 2.697412 4.501036 4.416711 9.468525 5.611705 48 H 3.440360 5.716465 5.412468 10.249625 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005830 9.042377 8.997992 7.904707 6.702559 27 C 8.678796 9.581027 9.337504 8.131714 7.056587 28 C 10.061993 10.964320 10.697998 9.472052 8.421349 29 C 10.818286 11.820301 11.680840 10.510347 9.378139 30 C 10.293816 11.396386 11.419521 10.343128 9.121281 31 C 8.937344 10.064359 10.147691 9.121942 7.867682 32 H 7.958790 8.392554 8.116810 7.367870 6.879450 33 H 9.047096 10.005592 10.068171 9.183615 8.136078 34 H 5.091479 5.978189 5.818180 4.709139 3.526682 35 H 6.793390 8.061472 8.385693 7.534677 6.162442 36 H 2.942657 4.262009 5.272422 5.281548 4.281336 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142424 1.083569 41 H 8.238901 9.026201 8.650745 7.392215 6.418932 42 H 11.896282 12.887148 12.719675 11.529532 10.419256 43 H 11.021484 12.176227 12.282709 11.252643 9.998053 44 H 6.996752 8.149113 8.469484 7.717628 6.493466 45 H 5.341782 6.429201 6.724728 6.024408 4.851709 46 H 6.461540 7.448699 7.319067 6.159413 4.927926 47 H 6.817037 7.974633 8.117522 7.145051 5.828666 48 H 7.844086 8.946223 8.938036 7.824646 6.542571 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384943 0.000000 30 C 2.443025 2.785963 2.380712 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559241 5.492068 6.269224 7.036518 7.090100 33 H 3.050296 3.544681 3.919455 3.900467 3.445957 34 H 3.196751 3.609162 4.993494 5.876987 5.634909 35 H 2.758508 4.040213 4.998748 5.055827 4.099584 36 H 7.296784 8.316049 9.604897 10.031250 9.209547 37 H 8.304551 9.118235 10.487066 11.128990 10.480190 38 H 10.013696 10.597162 11.981339 12.807197 12.337564 39 H 8.131739 8.174302 9.461571 10.592658 10.567068 40 H 5.898163 6.137397 7.480414 8.486087 8.320241 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410132 3.868856 3.377243 2.162193 1.083384 44 H 2.752844 3.993137 4.928730 4.988022 4.059301 45 H 3.461363 4.469099 5.690032 6.121687 5.431062 46 H 3.332399 3.678422 4.770595 5.476006 5.248159 47 H 4.010126 4.742978 5.666652 5.989809 5.425328 48 H 2.668719 3.205898 3.956614 4.270779 3.875385 31 32 33 34 35 31 C 0.000000 32 H 6.399123 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434740 5.026442 4.940811 0.000000 35 H 2.823937 7.125603 4.717491 3.490630 0.000000 36 H 7.846069 8.836580 8.537604 5.235121 5.212423 37 H 9.101541 8.416501 9.218551 5.621950 6.806309 38 H 10.990891 9.139060 10.837226 6.998905 8.928227 39 H 9.422368 7.415740 9.463986 4.995834 8.072154 40 H 7.124666 6.526399 7.564057 2.752201 5.623873 41 H 3.367027 5.154270 4.127964 3.169627 4.522692 42 H 3.386796 7.794831 4.662454 6.930410 6.063101 43 H 2.135610 7.882607 3.961378 6.556476 4.572289 44 H 2.821874 5.161065 2.695774 3.633813 2.562409 45 H 4.113933 4.605663 3.796520 2.540024 3.070409 46 H 4.258870 7.390189 6.180691 2.647524 3.061408 47 H 4.432533 8.586685 6.758135 3.888600 2.512406 48 H 3.076580 7.833209 5.640902 3.742583 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726906 2.457344 0.000000 39 H 6.291900 4.957375 4.303539 0.000000 40 H 4.747519 4.298135 4.956573 2.472076 0.000000 41 H 8.219126 8.789842 10.064647 7.332318 5.455045 42 H 11.095175 12.212059 13.878553 11.571069 9.507496 43 H 9.719638 11.124169 13.085644 11.528968 9.238522 44 H 5.985611 7.000117 8.945277 8.242353 6.075998 45 H 4.836538 5.447487 7.241180 6.598960 4.561487 46 H 5.816577 6.899031 8.475627 6.380660 4.040591 47 H 5.393005 7.007439 8.908438 7.556053 5.157854 48 H 6.714285 8.125814 9.936715 8.085657 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518450 0.000000 44 H 4.475959 5.984980 4.539082 0.000000 45 H 4.538456 7.176856 6.087657 1.771928 0.000000 46 H 3.518063 6.435859 6.082570 4.762063 4.411484 47 H 4.911880 6.909235 6.005722 4.906639 4.853129 48 H 3.563951 5.171992 4.573539 4.424017 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729717 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4717642634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4293078462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 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 7.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3662 3555. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3662 3555. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001472 0.000000699 2 9 0.000000168 0.000001717 0.000001435 3 9 -0.000002086 -0.000000657 -0.000000526 4 8 -0.000000980 -0.000000670 0.000000637 5 7 0.000002171 -0.000000446 0.000000917 6 7 0.000001383 -0.000001075 -0.000000704 7 7 0.000002270 -0.000000888 -0.000000483 8 7 -0.000000697 0.000000614 -0.000000589 9 7 0.000000163 -0.000002903 -0.000002303 10 6 0.000001742 -0.000002259 -0.000000565 11 6 0.000002141 -0.000000722 -0.000000462 12 6 0.000000996 0.000000593 0.000000753 13 6 0.000000166 0.000000090 0.000000228 14 6 -0.000001075 0.000001218 0.000000885 15 6 -0.000001599 0.000001342 0.000000476 16 6 0.000000328 0.000001400 0.000000781 17 6 0.000000343 0.000001651 0.000001394 18 6 -0.000000249 0.000000546 -0.000000016 19 6 -0.000000449 -0.000002926 -0.000000688 20 6 -0.000000082 -0.000000243 -0.000000641 21 6 0.000000017 -0.000000765 0.000000579 22 6 0.000000863 -0.000001212 -0.000000376 23 6 -0.000000047 -0.000001388 -0.000001849 24 6 -0.000000552 -0.000001921 -0.000000912 25 6 -0.000000045 -0.000000783 -0.000001017 26 6 -0.000000350 0.000001070 0.000000700 27 6 -0.000000647 0.000000046 -0.000000655 28 6 -0.000000488 -0.000000107 -0.000000448 29 6 -0.000001008 0.000000851 0.000000508 30 6 -0.000000323 0.000001511 0.000000500 31 6 0.000000117 0.000001267 0.000000530 32 1 0.000002291 -0.000002352 -0.000001029 33 1 0.000001568 0.000000024 0.000000282 34 1 -0.000000023 -0.000000144 -0.000000586 35 1 -0.000000308 0.000001740 0.000001155 36 1 0.000000311 0.000001543 0.000001124 37 1 0.000000917 0.000000192 0.000000300 38 1 0.000000824 -0.000000997 -0.000000485 39 1 -0.000000990 -0.000002228 -0.000001747 40 1 -0.000001011 -0.000000968 -0.000000855 41 1 -0.000001145 -0.000000680 -0.000000720 42 1 -0.000001056 0.000000803 0.000000278 43 1 -0.000000007 0.000001852 0.000001140 44 1 0.000001358 0.000000679 0.000000857 45 1 0.000001101 0.000000101 0.000000188 46 1 -0.000002101 0.000000720 -0.000000044 47 1 -0.000002057 0.000001894 0.000000794 48 1 -0.000001992 0.000001399 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000805 RMS 0.000000198 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 1.87D-10 DEPred=-2.61D-12 R=-7.17D+01 Trust test=-7.17D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00271 0.00374 0.00450 0.00625 Eigenvalues --- 0.00760 0.00880 0.00983 0.01128 0.01464 Eigenvalues --- 0.01515 0.01669 0.01802 0.01853 0.01907 Eigenvalues --- 0.02012 0.02076 0.02115 0.02146 0.02168 Eigenvalues --- 0.02193 0.02211 0.02235 0.02338 0.02354 Eigenvalues --- 0.02429 0.02441 0.02582 0.02636 0.02801 Eigenvalues --- 0.02928 0.03314 0.03738 0.03783 0.04631 Eigenvalues --- 0.04697 0.04812 0.05046 0.05282 0.05498 Eigenvalues --- 0.05774 0.05829 0.06278 0.06757 0.07459 Eigenvalues --- 0.07775 0.08094 0.08564 0.08921 0.10302 Eigenvalues --- 0.11092 0.11769 0.12093 0.13018 0.13649 Eigenvalues --- 0.14263 0.14654 0.15101 0.15378 0.15496 Eigenvalues --- 0.15778 0.15889 0.15934 0.16047 0.16610 Eigenvalues --- 0.17082 0.17292 0.18334 0.19015 0.20047 Eigenvalues --- 0.20694 0.21389 0.21537 0.21685 0.22121 Eigenvalues --- 0.22449 0.22974 0.23079 0.23379 0.23727 Eigenvalues --- 0.24381 0.24557 0.25200 0.25470 0.26849 Eigenvalues --- 0.27541 0.28111 0.28990 0.29583 0.30271 Eigenvalues --- 0.30388 0.32194 0.32656 0.32885 0.33978 Eigenvalues --- 0.34171 0.34550 0.34653 0.34855 0.35029 Eigenvalues --- 0.35095 0.35386 0.35427 0.35512 0.35568 Eigenvalues --- 0.35626 0.35637 0.35757 0.36187 0.36452 Eigenvalues --- 0.36703 0.38357 0.38449 0.39181 0.39775 Eigenvalues --- 0.41486 0.42496 0.42844 0.42887 0.43242 Eigenvalues --- 0.44568 0.45223 0.46155 0.47268 0.47564 Eigenvalues --- 0.47936 0.48480 0.49548 0.49978 0.50648 Eigenvalues --- 0.51576 0.52555 0.53187 0.55130 0.58903 Eigenvalues --- 0.59519 0.65298 1.27127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-2.33338278D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02612 0.68929 0.01335 0.27372 -0.00248 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01589 D89 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00001 0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D94 0.00322 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 -0.00001 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14040 0.00000 -0.00001 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00001 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.460159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927842 6.677459 2 9 0 -2.006633 10.812451 2.835595 3 9 0 2.412516 9.468898 0.000290 4 8 0 1.072987 8.393394 4.471690 5 7 0 1.117136 11.170054 5.084230 6 7 0 2.152191 10.906930 5.913879 7 7 0 2.698831 12.551836 4.461749 8 7 0 -0.511450 7.358170 6.486300 9 7 0 3.789861 4.281565 11.978324 10 6 0 3.071497 11.760083 5.502095 11 6 0 1.463182 12.146039 4.227232 12 6 0 -0.104860 10.396226 5.145465 13 6 0 -0.064432 9.169050 4.193659 14 6 0 -1.365223 8.319593 4.372329 15 6 0 -1.373925 7.104412 3.433672 16 6 0 -1.499467 7.859421 5.800515 17 6 0 -2.209280 7.235686 8.040672 18 6 0 -0.890992 7.007043 7.765399 19 6 0 2.997838 4.743928 11.268244 20 6 0 0.109625 6.428802 8.681402 21 6 0 -0.108406 6.398273 10.064244 22 6 0 0.832824 5.843368 10.916334 23 6 0 2.017464 5.315885 10.389510 24 6 0 2.251187 5.348605 9.010404 25 6 0 1.300485 5.902337 8.167273 26 6 0 0.062704 9.652301 2.751561 27 6 0 1.188250 9.325200 1.997441 28 6 0 1.313656 9.799306 0.701846 29 6 0 0.353467 10.599919 0.105923 30 6 0 -0.775095 10.932392 0.846874 31 6 0 -0.898899 10.457697 2.141347 32 1 0 4.042819 11.817521 5.972686 33 1 0 0.793157 12.525551 3.469298 34 1 0 0.904150 7.946048 5.320592 35 1 0 -2.219752 8.957267 4.136014 36 1 0 -2.757804 7.022094 8.945894 37 1 0 -1.011546 6.825409 10.485914 38 1 0 0.658251 5.825210 11.985890 39 1 0 3.169842 4.940041 8.605232 40 1 0 1.475251 5.923963 7.098109 41 1 0 1.961448 8.705078 2.430507 42 1 0 0.486040 10.953353 -0.909335 43 1 0 -1.558325 11.555699 0.432434 44 1 0 -0.946319 11.045123 4.900992 45 1 0 -0.210038 10.061578 6.177805 46 1 0 -0.494878 6.482313 3.614815 47 1 0 -2.270643 6.503221 3.600051 48 1 0 -1.365145 7.426833 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.728004 5.419684 0.000000 4 O 4.649049 4.244138 4.790038 0.000000 5 N 5.472000 3.865511 5.515287 2.843764 0.000000 6 N 5.994169 5.174995 6.091488 3.092321 1.352364 7 N 7.660717 5.273636 5.430571 4.464986 2.190562 8 N 2.553175 5.243594 7.421123 2.764196 4.375906 9 N 9.348821 12.642836 13.125501 8.979872 10.105606 10 C 7.269426 5.813401 5.996135 4.048502 2.083812 11 C 6.607083 3.969223 5.092677 3.780787 1.344150 12 C 4.096431 3.020841 5.802580 2.419221 1.447699 13 C 4.035572 2.883965 4.879500 1.404516 2.488621 14 C 2.848939 2.997883 5.891259 2.441349 3.846302 15 C 3.717701 3.808881 5.631700 2.954037 5.045708 16 C 1.733228 4.215253 7.178902 2.944219 4.280183 17 C 1.717993 6.318793 9.539181 4.985098 5.940105 18 C 2.539594 6.326828 8.790381 4.077707 5.343398 19 C 8.191560 11.531751 12.232527 7.950900 9.114503 20 C 3.986052 7.607127 9.481940 4.744403 6.036074 21 C 4.704279 8.679954 10.819749 6.054161 7.005169 22 C 6.078595 9.902154 11.610336 6.934966 7.903661 23 C 6.760582 10.171884 11.195510 6.736742 7.951596 24 C 6.292505 9.279596 9.908833 5.590959 7.112677 25 C 4.975484 7.966997 8.980900 4.462561 6.106358 26 C 5.265283 2.373851 3.622809 2.358890 2.976029 27 C 6.429406 3.622388 2.346931 2.646405 3.596778 28 C 7.599791 4.074760 1.344933 4.030662 4.595961 29 C 7.843680 3.614742 2.351606 4.944329 5.068707 30 C 6.923998 2.342240 3.608238 4.795958 4.646742 31 C 5.600122 1.354588 4.065380 3.685130 3.637638 32 H 8.070177 6.888205 6.621437 4.774676 3.125410 33 H 6.765022 3.342920 4.898925 4.261199 2.133153 34 H 4.126558 4.781646 5.735839 0.974299 3.239667 35 H 2.848935 2.275570 6.230881 3.357493 4.114652 36 H 2.453864 7.229580 10.618046 6.047638 6.865361 37 H 4.432322 8.684128 11.342862 6.555512 7.251580 38 H 6.777275 10.756490 12.649446 7.951778 8.741329 39 H 7.114967 9.724701 9.753415 5.780019 7.444738 40 H 4.914969 7.361377 7.988996 3.627394 5.630757 41 H 6.571631 4.511185 2.587052 2.247874 3.719034 42 H 8.877851 4.500863 2.596601 5.987764 6.030594 43 H 7.363404 2.555109 4.506558 5.765376 5.380150 44 H 4.130594 2.333295 6.146799 3.360590 2.075338 45 H 3.542154 3.868065 6.737265 2.709210 2.045975 46 H 4.208265 4.652170 5.517012 2.616231 5.170366 47 H 3.467225 4.384468 6.609500 3.938574 5.954759 48 H 4.613247 3.474533 4.914464 3.348393 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473963 6.432641 0.000000 9 N 9.129892 11.228830 7.624244 0.000000 10 C 1.320060 1.359438 5.760469 9.918962 0.000000 11 C 2.203383 1.321551 5.650332 11.284627 2.088280 12 C 2.438351 3.602056 3.345585 9.962224 3.475131 13 C 3.300423 4.376155 2.955557 9.967151 4.273114 14 C 4.630646 5.868254 2.474295 10.036519 5.726938 15 C 5.748396 6.878860 3.182262 10.375174 6.761318 16 C 4.757601 6.437139 1.302970 8.885008 6.016471 17 C 6.084711 8.072156 2.305148 7.760260 7.402779 18 C 5.281875 7.385503 1.379651 6.862022 6.589024 19 C 8.207737 10.362490 6.482002 1.159868 9.081868 20 C 5.646671 7.874071 2.463317 5.387436 6.877734 21 C 6.531755 8.782646 3.726330 4.831215 7.724894 22 C 7.239127 9.494588 4.871027 3.508720 8.326653 23 C 7.163044 9.378783 5.079506 2.595292 8.156315 24 C 6.363430 8.530954 4.247542 3.509223 7.354466 25 C 5.554200 7.739645 2.868489 4.831977 6.674791 26 C 3.992531 4.275654 4.420516 11.307947 4.589229 27 C 4.332382 4.331957 5.187296 11.481492 4.664534 28 C 5.394001 4.861275 6.538353 12.795937 5.475129 29 C 6.087858 5.318264 7.208761 13.881078 6.152426 30 C 5.851853 5.268594 6.681894 13.747055 6.095279 31 C 4.872674 4.765852 5.351243 12.525781 5.362357 32 H 2.099311 2.151383 6.394605 9.639622 1.080843 33 H 3.231545 2.148778 6.124225 12.220764 3.147863 34 H 3.267479 5.017148 1.925720 8.129032 4.390580 35 H 5.106454 6.100778 3.316512 10.930666 6.141601 36 H 6.956516 8.969976 3.347934 7.718682 8.263718 37 H 6.897213 9.102165 4.065813 5.634886 8.115459 38 H 8.057608 10.296803 5.827834 3.491401 9.115155 39 H 6.624407 8.679269 4.887651 3.492243 7.493470 40 H 5.166296 7.237143 2.525518 5.645475 6.257440 41 H 4.125338 4.412168 4.937493 10.680420 4.472127 42 H 7.023849 6.024960 8.283462 14.883539 6.960017 43 H 6.650944 5.945675 7.440732 14.656865 6.868659 44 H 3.262790 3.968657 4.036823 10.875006 4.124965 45 H 2.522776 4.196159 2.737597 9.113384 3.756324 46 H 5.645343 6.910585 3.002136 9.651454 6.643471 47 H 6.656418 7.875527 3.486564 10.576432 7.732452 48 H 6.074514 6.860997 4.184775 11.331407 6.938684 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346220 1.553553 0.000000 14 C 4.760527 2.549247 1.563828 0.000000 15 C 5.839257 3.921326 2.560290 1.535518 0.000000 16 C 5.443124 2.968063 2.521199 1.506485 2.487518 17 C 7.220864 4.774916 4.810175 3.917146 4.683962 18 C 6.668586 4.355298 4.256149 3.668870 4.359651 19 C 10.330647 8.891774 8.888698 8.909283 9.277107 20 C 7.372824 5.318769 5.261092 4.931366 5.495092 21 C 8.341308 6.338615 6.491757 6.137504 6.787095 22 C 9.212226 7.410176 7.553780 7.333969 7.902545 23 C 9.215850 7.603560 7.587472 7.528034 7.942545 24 C 8.348939 6.779910 6.569545 6.589152 6.879261 25 C 7.384727 5.594762 5.322031 5.229792 5.568162 26 C 3.218334 2.512424 1.526218 2.538104 3.003484 27 C 3.606201 3.567812 2.533174 3.629264 3.682309 28 C 4.237671 4.702579 3.806456 4.778952 4.684914 29 C 4.539509 5.064438 4.351047 5.133810 5.126048 30 C 4.231979 4.383443 3.849076 4.427619 4.658708 31 C 3.575030 3.107893 2.562993 3.125097 3.624952 32 H 3.131941 4.461795 5.200850 6.636532 7.615845 33 H 1.080476 2.854820 3.539245 4.812915 5.838344 34 H 4.375828 2.655587 1.924542 2.487728 3.075458 35 H 4.872432 2.749974 2.166467 1.092105 2.154479 36 H 8.144772 5.732900 5.869192 4.953816 5.683880 37 H 8.579305 6.487928 6.781014 6.303459 7.067055 38 H 10.039799 8.262442 8.510135 8.263335 8.882934 39 H 8.602672 7.243178 6.914262 7.064393 7.216326 40 H 6.852467 5.129397 4.619204 4.608385 4.789506 41 H 3.913656 3.807966 2.725465 3.871176 3.833169 42 H 5.362987 6.109022 5.433903 6.185453 6.093892 43 H 4.886563 5.066517 4.698364 5.102200 5.371721 44 H 2.733434 1.090361 2.190364 2.807754 4.226711 45 H 3.308984 1.090311 2.180514 2.762012 4.198777 46 H 6.023856 4.220630 2.781888 2.169544 1.092037 47 H 6.795307 4.715337 3.510895 2.171498 1.092344 48 H 5.800464 4.242361 2.824888 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613635 5.702159 0.000000 20 C 3.596575 2.537502 1.474672 4.227568 0.000000 21 C 4.716926 3.034761 2.503544 3.719574 1.400259 22 C 5.972910 4.411619 3.775457 2.453548 2.420883 23 C 6.316427 5.202696 4.266742 1.435424 2.792144 24 C 5.538500 4.939354 3.764802 2.453766 2.421024 25 C 4.155893 3.756634 2.486855 3.720073 1.399872 26 C 3.866642 6.243127 5.748521 10.258705 6.749530 27 C 4.882183 7.240851 6.554879 10.498117 7.363959 28 C 6.137853 8.534729 7.908918 11.833938 8.745473 29 C 6.585748 8.991440 8.551316 12.879548 9.539209 30 C 5.874218 8.214211 7.955362 12.693978 9.079916 31 C 4.527829 6.848394 6.598260 11.451287 7.747350 32 H 6.812718 8.022376 7.120182 8.897788 7.200378 33 H 5.697672 7.608861 7.193523 11.235562 8.050068 34 H 2.452591 4.194866 3.175113 7.071893 3.772048 35 H 2.120057 4.267354 4.329135 9.790004 5.699094 36 H 3.489690 1.079781 2.208797 6.611412 2.940085 37 H 4.822883 2.753561 2.729235 4.584732 2.161153 38 H 6.859491 5.077097 4.648594 2.675417 3.403668 39 H 6.179940 5.875685 4.633377 2.675757 3.403989 40 H 3.778716 4.023035 2.686529 4.593558 2.150956 41 H 4.904082 7.143391 6.283375 9.740144 6.905386 42 H 7.650931 10.059246 9.629152 13.898184 10.611101 43 H 6.517839 8.773343 8.654939 13.585787 9.854572 44 H 3.356161 5.095535 4.951160 9.787918 6.059450 45 H 2.579626 3.931019 3.509179 8.029972 4.423488 46 H 2.771806 4.805721 4.202331 8.590461 5.102801 47 H 2.697412 4.501042 4.416717 9.468536 5.611714 48 H 3.440361 5.716470 5.412471 10.249634 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386118 0.000000 26 C 8.005830 9.042377 8.997991 7.904705 6.702556 27 C 8.678799 9.581031 9.337506 8.131715 7.056587 28 C 10.061997 10.964325 10.698001 9.472055 8.421350 29 C 10.818287 11.820303 11.680842 10.510348 9.378139 30 C 10.293815 11.396386 11.419520 10.343127 9.121279 31 C 8.937344 10.064359 10.147689 9.121941 7.867680 32 H 7.958754 8.392510 8.116751 7.367804 6.879390 33 H 9.047081 10.005574 10.068145 9.183586 8.136050 34 H 5.091475 5.978184 5.818174 4.709132 3.526674 35 H 6.793390 8.061472 8.385694 7.534680 6.162443 36 H 2.942646 4.261999 5.272415 5.281545 4.281334 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146831 1.083861 2.157615 3.408535 3.873016 39 H 3.873250 3.408643 2.157053 1.083982 2.147631 40 H 3.395717 3.872732 3.390733 2.142424 1.083568 41 H 8.238907 9.026208 8.650750 7.392218 6.418933 42 H 11.896284 12.887151 12.719677 11.529534 10.419256 43 H 11.021482 12.176226 12.282707 11.252642 9.998051 44 H 6.996749 8.149108 8.469475 7.717618 6.493456 45 H 5.341774 6.429193 6.724718 6.024397 4.851696 46 H 6.461544 7.448706 7.319078 6.159427 4.927937 47 H 6.817043 7.974642 8.117535 7.145068 5.828681 48 H 7.844092 8.946231 8.938045 7.824658 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405790 1.385304 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384313 32 H 5.559239 5.492067 6.269232 7.036532 7.090112 33 H 3.050291 3.544673 3.919454 3.900472 3.445965 34 H 3.196756 3.609170 4.993503 5.876994 5.634915 35 H 2.758511 4.040216 4.998751 5.055828 4.099585 36 H 7.296781 8.316048 9.604896 10.031248 9.209544 37 H 8.304549 9.118236 10.487068 11.128989 10.480187 38 H 10.013697 10.597167 11.981345 12.807199 12.337563 39 H 8.131738 8.174303 9.461575 10.592660 10.567068 40 H 5.898159 6.137394 7.480413 8.486085 8.320238 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147714 1.083161 2.162213 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752841 3.993135 4.928729 4.988020 4.059298 45 H 3.461364 4.469105 5.690040 6.121691 5.431062 46 H 3.332406 3.678428 4.770601 5.476011 5.248164 47 H 4.010130 4.742981 5.666654 5.989810 5.425330 48 H 2.668728 3.205902 3.956617 4.270783 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399129 0.000000 33 H 2.983710 4.162759 0.000000 34 H 4.434745 5.026407 4.940795 0.000000 35 H 2.823941 7.125602 4.717497 3.490637 0.000000 36 H 7.846067 8.836546 8.537592 5.235114 5.212422 37 H 9.101539 8.416472 9.218539 5.621945 6.806306 38 H 10.990891 9.139021 10.837209 6.998901 8.928226 39 H 9.422367 7.415667 9.463954 4.995828 8.072158 40 H 7.124664 6.526332 7.564026 2.752191 5.623876 41 H 3.367027 5.154264 4.127954 3.169636 4.522696 42 H 3.386796 7.794849 4.662462 6.930417 6.063102 43 H 2.135610 7.882623 3.961391 6.556481 4.572290 44 H 2.821872 5.161068 2.695773 3.633809 2.562414 45 H 4.113931 4.605670 3.796521 2.540019 3.070401 46 H 4.258876 7.390175 6.180691 2.647541 3.061410 47 H 4.432537 8.586674 6.758137 3.888614 2.512406 48 H 3.076590 7.833206 5.640909 3.742599 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726895 2.457345 0.000000 39 H 6.291898 4.957376 4.303540 0.000000 40 H 4.747521 4.298136 4.956575 2.472076 0.000000 41 H 8.219126 8.789847 10.064656 7.332322 5.455043 42 H 11.095173 12.212058 13.878556 11.571072 9.507495 43 H 9.719636 11.124165 13.085643 11.528969 9.238520 44 H 5.985606 7.000114 8.945273 8.242342 6.075986 45 H 4.836517 5.447477 7.241174 6.598950 4.561471 46 H 5.816580 6.899032 8.475634 6.380677 4.040606 47 H 5.393013 7.007441 8.908445 7.556073 5.157874 48 H 6.714292 8.125816 9.936722 8.085671 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518450 0.000000 44 H 4.475960 5.984979 4.539080 0.000000 45 H 4.538467 7.176861 6.087656 1.771926 0.000000 46 H 3.518068 6.435863 6.082575 4.762068 4.411484 47 H 4.911883 6.909236 6.005725 4.906644 4.853124 48 H 3.563953 5.171994 4.573546 4.424026 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319002 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726296136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301731827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000007 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3665 3477. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 0.000002406 0.000001294 2 9 0.000000139 0.000001716 0.000001457 3 9 -0.000001527 -0.000000709 -0.000000778 4 8 0.000000302 -0.000000576 -0.000001100 5 7 0.000000019 -0.000000498 -0.000000480 6 7 0.000001908 -0.000001304 -0.000000954 7 7 0.000002641 -0.000000241 -0.000000925 8 7 0.000000380 0.000000424 0.000000110 9 7 -0.000000126 -0.000003411 -0.000001740 10 6 0.000001809 -0.000001599 0.000000105 11 6 0.000002621 -0.000001967 0.000000926 12 6 0.000000401 -0.000000237 -0.000000170 13 6 0.000000254 0.000001797 0.000000146 14 6 -0.000000682 0.000000593 0.000001132 15 6 -0.000001486 0.000001819 0.000000900 16 6 -0.000001338 0.000000816 0.000000925 17 6 -0.000000666 0.000001448 0.000000182 18 6 -0.000000243 0.000000245 0.000000780 19 6 0.000000171 -0.000001780 -0.000001386 20 6 0.000000168 -0.000000343 0.000000388 21 6 0.000000794 -0.000000064 -0.000000387 22 6 0.000000846 -0.000001025 -0.000000720 23 6 -0.000000745 -0.000002392 -0.000001451 24 6 -0.000000682 -0.000001852 -0.000001295 25 6 0.000000251 -0.000000796 -0.000000610 26 6 0.000000043 0.000000409 0.000000804 27 6 -0.000000497 0.000000073 -0.000001127 28 6 -0.000001619 -0.000000078 0.000000863 29 6 -0.000000808 0.000000746 0.000000310 30 6 0.000000422 0.000001498 -0.000000350 31 6 -0.000000291 0.000001016 0.000001599 32 1 0.000002205 -0.000002339 -0.000001379 33 1 0.000001894 0.000000000 0.000000574 34 1 -0.000000754 -0.000000367 -0.000000317 35 1 -0.000000206 0.000001746 0.000000915 36 1 0.000000353 0.000001455 0.000000875 37 1 0.000001028 -0.000000045 0.000000341 38 1 0.000000886 -0.000001070 -0.000000727 39 1 -0.000001272 -0.000002174 -0.000001632 40 1 -0.000001061 -0.000001056 -0.000000957 41 1 -0.000001200 -0.000000633 -0.000000504 42 1 -0.000001184 0.000000837 0.000000448 43 1 -0.000000238 0.000001913 0.000001210 44 1 0.000001382 0.000001116 0.000000740 45 1 0.000001632 0.000000232 0.000000684 46 1 -0.000002074 0.000000801 -0.000000013 47 1 -0.000002202 0.000001766 0.000000795 48 1 -0.000001963 0.000001681 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001078 RMS 0.000000278 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= -1.21D-10 DEPred=-4.46D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00195 0.00367 0.00424 0.00495 0.00711 Eigenvalues --- 0.00806 0.01023 0.01202 0.01239 0.01498 Eigenvalues --- 0.01580 0.01751 0.01873 0.01919 0.01962 Eigenvalues --- 0.02005 0.02089 0.02131 0.02161 0.02174 Eigenvalues --- 0.02212 0.02221 0.02280 0.02308 0.02371 Eigenvalues --- 0.02379 0.02452 0.02550 0.02771 0.02857 Eigenvalues --- 0.03041 0.03478 0.03775 0.04243 0.04750 Eigenvalues --- 0.04774 0.04918 0.05216 0.05442 0.05493 Eigenvalues --- 0.05603 0.05739 0.06592 0.06758 0.07373 Eigenvalues --- 0.07699 0.08505 0.08752 0.09108 0.10834 Eigenvalues --- 0.11923 0.12152 0.12958 0.13577 0.14272 Eigenvalues --- 0.14644 0.14918 0.15243 0.15385 0.15436 Eigenvalues --- 0.15857 0.15901 0.15962 0.16359 0.16710 Eigenvalues --- 0.17296 0.18147 0.19022 0.19495 0.20359 Eigenvalues --- 0.20842 0.21644 0.21767 0.21863 0.22228 Eigenvalues --- 0.22534 0.23000 0.23120 0.23505 0.23941 Eigenvalues --- 0.24224 0.25099 0.25636 0.25902 0.26874 Eigenvalues --- 0.27434 0.28266 0.29184 0.29975 0.30100 Eigenvalues --- 0.30437 0.32496 0.33483 0.33767 0.34079 Eigenvalues --- 0.34305 0.34545 0.34646 0.34938 0.34982 Eigenvalues --- 0.35133 0.35450 0.35502 0.35534 0.35623 Eigenvalues --- 0.35630 0.35793 0.35896 0.36144 0.36336 Eigenvalues --- 0.36813 0.37913 0.38637 0.39565 0.40127 Eigenvalues --- 0.41655 0.41969 0.42995 0.43097 0.43410 Eigenvalues --- 0.44897 0.45290 0.46531 0.47259 0.47469 Eigenvalues --- 0.47696 0.48688 0.49157 0.49811 0.50202 Eigenvalues --- 0.51461 0.51576 0.52978 0.54873 0.58790 Eigenvalues --- 0.59832 0.65127 1.27134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-4.48333552D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05957 0.05012 0.51559 0.01052 0.36420 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 0.01588 D89 3.13795 0.00000 -0.00001 0.00000 -0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 -0.00001 0.00000 -0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D94 0.00322 0.00000 0.00001 0.00000 0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13279 0.00000 -0.00001 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.240911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927854 6.677461 2 9 0 -2.006634 10.812446 2.835596 3 9 0 2.412512 9.468889 0.000287 4 8 0 1.072992 8.393396 4.471688 5 7 0 1.117136 11.170057 5.084225 6 7 0 2.152187 10.906942 5.913881 7 7 0 2.698830 12.551844 4.461749 8 7 0 -0.511450 7.358171 6.486303 9 7 0 3.789858 4.281557 11.978324 10 6 0 3.071491 11.760098 5.502102 11 6 0 1.463186 12.146037 4.227225 12 6 0 -0.104859 10.396227 5.145461 13 6 0 -0.064428 9.169052 4.193658 14 6 0 -1.365220 8.319593 4.372332 15 6 0 -1.373922 7.104412 3.433677 16 6 0 -1.499466 7.859425 5.800519 17 6 0 -2.209283 7.235693 8.040674 18 6 0 -0.890994 7.007046 7.765403 19 6 0 2.997837 4.743921 11.268242 20 6 0 0.109624 6.428803 8.681404 21 6 0 -0.108406 6.398268 10.064246 22 6 0 0.832824 5.843359 10.916333 23 6 0 2.017463 5.315876 10.389506 24 6 0 2.251185 5.348602 9.010401 25 6 0 1.300486 5.902341 8.167273 26 6 0 0.062706 9.652300 2.751561 27 6 0 1.188251 9.325198 1.997439 28 6 0 1.313655 9.799302 0.701845 29 6 0 0.353466 10.599916 0.105922 30 6 0 -0.775095 10.932390 0.846873 31 6 0 -0.898898 10.457695 2.141347 32 1 0 4.042811 11.817542 5.972696 33 1 0 0.793164 12.525545 3.469286 34 1 0 0.904152 7.946047 5.320588 35 1 0 -2.219748 8.957266 4.136014 36 1 0 -2.757810 7.022102 8.945894 37 1 0 -1.011546 6.825399 10.485917 38 1 0 0.658251 5.825198 11.985888 39 1 0 3.169839 4.940037 8.605227 40 1 0 1.475251 5.923970 7.098109 41 1 0 1.961447 8.705074 2.430506 42 1 0 0.486036 10.953350 -0.909335 43 1 0 -1.558326 11.555695 0.432434 44 1 0 -0.946319 11.045123 4.900990 45 1 0 -0.210031 10.061580 6.177803 46 1 0 -0.494872 6.482316 3.614815 47 1 0 -2.270637 6.503218 3.600061 48 1 0 -1.365149 7.426834 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649053 4.244137 4.790034 0.000000 5 N 5.471995 3.865509 5.515288 2.843765 0.000000 6 N 5.994164 5.174995 6.091499 3.092329 1.352365 7 N 7.660714 5.273640 5.430583 4.464991 2.190564 8 N 2.553176 5.243592 7.421125 2.764203 4.375910 9 N 9.348824 12.642837 13.125505 8.979876 10.105616 10 C 7.269421 5.813404 5.996154 4.048511 2.083813 11 C 6.607078 3.969226 5.092676 3.780785 1.344149 12 C 4.096426 3.020839 5.802580 2.419222 1.447699 13 C 4.035571 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997880 5.891258 2.441350 3.846300 15 C 3.717702 3.808876 5.631696 2.954036 5.045706 16 C 1.733227 4.215249 7.178902 2.944224 4.280183 17 C 1.717993 6.318787 9.539181 4.985104 5.940107 18 C 2.539595 6.326825 8.790384 4.077715 5.343403 19 C 8.191563 11.531750 12.232529 7.950903 9.114512 20 C 3.986055 7.607125 9.481941 4.744408 6.036080 21 C 4.704283 8.679955 10.819751 6.054167 7.005179 22 C 6.078599 9.902154 11.610338 6.934971 7.903671 23 C 6.760585 10.171883 11.195511 6.736745 7.951606 24 C 6.292507 9.279593 9.908832 5.590959 7.112683 25 C 4.975486 7.966992 8.980898 4.462561 6.106360 26 C 5.265280 2.373851 3.622808 2.358888 2.976026 27 C 6.429405 3.622389 2.346930 2.646402 3.596777 28 C 7.599788 4.074760 1.344933 4.030658 4.595959 29 C 7.843676 3.614742 2.351606 4.944326 5.068703 30 C 6.923993 2.342241 3.608237 4.795956 4.646738 31 C 5.600116 1.354588 4.065380 3.685128 3.637634 32 H 8.070173 6.888208 6.621459 4.774687 3.125411 33 H 6.765019 3.342924 4.898917 4.261194 2.133151 34 H 4.126560 4.781642 5.735835 0.974299 3.239671 35 H 2.848933 2.275565 6.230877 3.357494 4.114650 36 H 2.453863 7.229572 10.618045 6.047645 6.865364 37 H 4.432328 8.684133 11.342868 6.555522 7.251594 38 H 6.777278 10.756491 12.649449 7.951783 8.741341 39 H 7.114967 9.724695 9.753411 5.780017 7.444742 40 H 4.914969 7.361368 7.988992 3.627391 5.630755 41 H 6.571630 4.511185 2.587052 2.247870 3.719035 42 H 8.877846 4.500863 2.596602 5.987762 6.030590 43 H 7.363397 2.555110 4.506558 5.765374 5.380146 44 H 4.130586 2.333294 6.146800 3.360591 2.075338 45 H 3.542152 3.868066 6.737263 2.709209 2.045972 46 H 4.208273 4.652164 5.517002 2.616229 5.170362 47 H 3.467226 4.384467 6.609498 3.938573 5.954757 48 H 4.613243 3.474526 4.914464 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473969 6.432648 0.000000 9 N 9.129905 11.228842 7.624244 0.000000 10 C 1.320060 1.359439 5.760476 9.918976 0.000000 11 C 2.203381 1.321551 5.650335 11.284635 2.088278 12 C 2.438351 3.602058 3.345587 9.962230 3.475131 13 C 3.300426 4.376158 2.955560 9.967153 4.273118 14 C 4.630648 5.868258 2.474294 10.036517 5.726941 15 C 5.748399 6.878864 3.182260 10.375169 6.761323 16 C 4.757603 6.437143 1.302971 8.885008 6.016474 17 C 6.084714 8.072159 2.305148 7.760264 7.402781 18 C 5.281881 7.385510 1.379651 6.862024 6.589031 19 C 8.207748 10.362501 6.482001 1.159868 9.081880 20 C 5.646678 7.874078 2.463316 5.387436 6.877741 21 C 6.531764 8.782656 3.726329 4.831213 7.724903 22 C 7.239137 9.494599 4.871026 3.508718 8.326664 23 C 7.163057 9.378796 5.079504 2.595292 8.156329 24 C 6.363441 8.530963 4.247539 3.509226 7.354478 25 C 5.554206 7.739649 2.868486 4.831980 6.674797 26 C 3.992534 4.275658 4.420518 11.307949 4.589235 27 C 4.332390 4.331965 5.187299 11.481495 4.664547 28 C 5.394008 4.861283 6.538355 12.795940 5.475141 29 C 6.087861 5.318269 7.208762 13.881080 6.152433 30 C 5.851854 5.268597 6.681895 13.747057 6.095283 31 C 4.872675 4.765855 5.351243 12.525783 5.362361 32 H 2.099312 2.151382 6.394613 9.639639 1.080843 33 H 3.231543 2.148777 6.124227 12.220771 3.147861 34 H 3.267490 5.017155 1.925725 8.129037 4.390592 35 H 5.106454 6.100780 3.316512 10.930666 6.141603 36 H 6.956519 8.969980 3.347934 7.718690 8.263720 37 H 6.897225 9.102180 4.065815 5.634882 8.115470 38 H 8.057619 10.296815 5.827833 3.491396 9.115166 39 H 6.624417 8.679278 4.887647 3.492250 7.493483 40 H 5.166299 7.237145 2.525514 5.645478 6.257445 41 H 4.125349 4.412179 4.937495 10.680422 4.472143 42 H 7.023852 6.024963 8.283463 14.883542 6.960025 43 H 6.650944 5.945677 7.440732 14.656867 6.868662 44 H 3.262788 3.968659 4.036824 10.875011 4.124964 45 H 2.522769 4.196157 2.737599 9.113387 3.756317 46 H 5.645347 6.910586 3.002140 9.651453 6.643476 47 H 6.656420 7.875531 3.486557 10.576420 7.732457 48 H 6.074519 6.861003 4.184774 11.331406 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839254 3.921323 2.560290 1.535517 0.000000 16 C 5.443125 2.968062 2.521201 1.506484 2.487518 17 C 7.220866 4.774917 4.810177 3.917144 4.683960 18 C 6.668590 4.355301 4.256153 3.668869 4.359650 19 C 10.330654 8.891779 8.888700 8.909280 9.277102 20 C 7.372829 5.318773 5.261094 4.931364 5.495088 21 C 8.341317 6.338622 6.491762 6.137504 6.787092 22 C 9.212235 7.410183 7.553783 7.333967 7.902539 23 C 9.215858 7.603567 7.587474 7.528031 7.942538 24 C 8.348943 6.779913 6.569544 6.589147 6.879253 25 C 7.384727 5.594761 5.322030 5.229787 5.568156 26 C 3.218331 2.512422 1.526216 2.538105 3.003483 27 C 3.606199 3.567811 2.533173 3.629265 3.682309 28 C 4.237668 4.702576 3.806453 4.778952 4.684912 29 C 4.539505 5.064435 4.351045 5.133810 5.126048 30 C 4.231976 4.383440 3.849075 4.427619 4.658708 31 C 3.575029 3.107890 2.562991 3.125096 3.624951 32 H 3.131939 4.461796 5.200855 6.636536 7.615853 33 H 1.080476 2.854821 3.539241 4.812914 5.838340 34 H 4.375829 2.655589 1.924541 2.487724 3.075451 35 H 4.872431 2.749973 2.166467 1.092105 2.154476 36 H 8.144775 5.732901 5.869194 4.953813 5.683877 37 H 8.579319 6.487940 6.781022 6.303461 7.067054 38 H 10.039809 8.262450 8.510139 8.263333 8.882929 39 H 8.602674 7.243178 6.914259 7.064386 7.216315 40 H 6.852463 5.129392 4.619199 4.608378 4.789498 41 H 3.913654 3.807965 2.725464 3.871175 3.833166 42 H 5.362982 6.109018 5.433901 6.185453 6.093892 43 H 4.886561 5.066513 4.698362 5.102200 5.371721 44 H 2.733438 1.090361 2.190364 2.807752 4.226707 45 H 3.308983 1.090311 2.180513 2.762011 4.198775 46 H 6.023851 4.220626 2.781886 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939359 3.764804 2.453768 2.421024 25 C 4.155891 3.756639 2.486857 3.720074 1.399873 26 C 3.866643 6.243127 5.748523 10.258706 6.749531 27 C 4.882184 7.240853 6.554883 10.498118 7.363961 28 C 6.137853 8.534728 7.908920 11.833938 8.745473 29 C 6.585748 8.991438 8.551318 12.879548 9.539210 30 C 5.874218 8.214209 7.955363 12.693979 9.079917 31 C 4.527828 6.848391 6.598260 11.451287 7.747349 32 H 6.812722 8.022379 7.120190 8.897803 7.200386 33 H 5.697673 7.608864 7.193528 11.235568 8.050072 34 H 2.452594 4.194872 3.175120 7.071897 3.772053 35 H 2.120056 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822886 2.753567 2.729236 4.584729 2.161153 38 H 6.859491 5.077101 4.648593 2.675414 3.403666 39 H 6.179937 5.875688 4.633378 2.675762 3.403989 40 H 3.778713 4.023038 2.686531 4.593560 2.150956 41 H 4.904083 7.143392 6.283378 9.740145 6.905387 42 H 7.650930 10.059244 9.629154 13.898185 10.611102 43 H 6.517838 8.773339 8.654939 13.585788 9.854571 44 H 3.356158 5.095533 4.951161 9.787923 6.059452 45 H 2.579627 3.931023 3.509183 8.029975 4.423490 46 H 2.771812 4.805727 4.202336 8.590459 5.102803 47 H 2.697409 4.501037 4.416710 9.468524 5.611704 48 H 3.440360 5.716467 5.412470 10.249631 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042379 8.997992 7.904703 6.702554 27 C 8.678802 9.581033 9.337507 8.131714 7.056585 28 C 10.061999 10.964326 10.698001 9.472053 8.421347 29 C 10.818289 11.820304 11.680842 10.510346 9.378136 30 C 10.293818 11.396388 11.419521 10.343125 9.121276 31 C 8.937345 10.064359 10.147689 9.121938 7.867675 32 H 7.958764 8.392522 8.116768 7.367820 6.879398 33 H 9.047091 10.005583 10.068152 9.183588 8.136049 34 H 5.091481 5.978189 5.818178 4.709134 3.526674 35 H 6.793392 8.061473 8.385693 7.534677 6.162440 36 H 2.942655 4.262008 5.272424 5.281553 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238909 9.026210 8.650751 7.392217 6.418931 42 H 11.896286 12.887152 12.719678 11.529532 10.419253 43 H 11.021484 12.176227 12.282707 11.252640 9.998047 44 H 6.996755 8.149114 8.469480 7.717620 6.493454 45 H 5.341781 6.429199 6.724722 6.024397 4.851693 46 H 6.461546 7.448705 7.319074 6.159422 4.927936 47 H 6.817033 7.974630 8.117521 7.145054 5.828670 48 H 7.844089 8.946228 8.938041 7.824653 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559247 5.492082 6.269247 7.036541 7.090118 33 H 3.050284 3.544665 3.919443 3.900461 3.445958 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758510 4.040214 4.998747 5.055825 4.099583 36 H 7.296781 8.316049 9.604895 10.031246 9.209541 37 H 8.304556 9.118243 10.487074 11.128995 10.480193 38 H 10.013699 10.597169 11.981347 12.807201 12.337566 39 H 8.131734 8.174300 9.461570 10.592656 10.567064 40 H 5.898153 6.137390 7.480408 8.486080 8.320233 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993136 4.928728 4.988018 4.059296 45 H 3.461362 4.469104 5.690037 6.121688 5.431060 46 H 3.332401 3.678421 4.770593 5.476005 5.248160 47 H 4.010132 4.742981 5.666654 5.989813 5.425334 48 H 2.668729 3.205905 3.956618 4.270784 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399134 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026421 4.940794 0.000000 35 H 2.823938 7.125604 4.717497 3.490635 0.000000 36 H 7.846063 8.836549 8.537595 5.235120 5.212420 37 H 9.101544 8.416483 9.218555 5.621955 6.806312 38 H 10.990892 9.139032 10.837221 6.998906 8.928228 39 H 9.422362 7.415684 9.463953 4.995827 8.072152 40 H 7.124657 6.526341 7.564020 2.752187 5.623870 41 H 3.367027 5.154284 4.127947 3.169632 4.522693 42 H 3.386795 7.794859 4.662450 6.930414 6.063099 43 H 2.135611 7.882627 3.961386 6.556478 4.572288 44 H 2.821869 5.161066 2.695779 3.633811 2.562413 45 H 4.113930 4.605663 3.796523 2.540020 3.070403 46 H 4.258871 7.390183 6.180682 2.647534 3.061409 47 H 4.432539 8.586680 6.758136 3.888605 2.512407 48 H 3.076587 7.833217 5.640903 3.742595 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291905 4.957375 4.303540 0.000000 40 H 4.747526 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789853 10.064657 7.332318 5.455039 42 H 11.095170 12.212064 13.878558 11.571068 9.507491 43 H 9.719631 11.124171 13.085645 11.528964 9.238514 44 H 5.985604 7.000124 8.945280 8.242342 6.075981 45 H 4.836521 5.447490 7.241181 6.598948 4.561465 46 H 5.816585 6.899037 8.475633 6.380669 4.040603 47 H 5.393006 7.007434 8.908434 7.556057 5.157862 48 H 6.714287 8.125816 9.936718 8.085665 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475960 5.984976 4.539077 0.000000 45 H 4.538464 7.176858 6.087655 1.771928 0.000000 46 H 3.518060 6.435857 6.082570 4.762064 4.411482 47 H 4.911880 6.909238 6.005728 4.906642 4.853122 48 H 3.563955 5.171995 4.573543 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724314754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299750459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000013 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3647 3622. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001924 0.000001276 2 9 0.000000420 0.000001859 0.000001273 3 9 -0.000001544 -0.000000561 -0.000000710 4 8 -0.000000464 -0.000000361 -0.000000364 5 7 0.000001484 -0.000000415 0.000000070 6 7 0.000001762 -0.000001340 -0.000000293 7 7 0.000002137 -0.000001405 -0.000000352 8 7 -0.000000306 0.000000468 0.000000289 9 7 -0.000000133 -0.000003114 -0.000001986 10 6 0.000002057 -0.000001686 -0.000000839 11 6 0.000001877 -0.000000397 0.000000079 12 6 0.000001081 0.000000282 0.000000450 13 6 -0.000000130 0.000000452 0.000000259 14 6 -0.000000508 0.000001270 0.000000565 15 6 -0.000001741 0.000001322 0.000000473 16 6 -0.000000263 0.000001032 0.000000718 17 6 0.000000219 0.000001313 0.000000782 18 6 0.000000027 0.000000410 0.000000157 19 6 0.000000065 -0.000002499 -0.000001485 20 6 -0.000000069 -0.000000312 -0.000000178 21 6 0.000000538 -0.000000337 -0.000000158 22 6 0.000000355 -0.000001024 -0.000000524 23 6 -0.000000068 -0.000001758 -0.000001149 24 6 -0.000000586 -0.000001679 -0.000001324 25 6 -0.000000635 -0.000001054 -0.000000762 26 6 -0.000000346 0.000000526 0.000000208 27 6 -0.000000907 -0.000000079 -0.000000233 28 6 -0.000001164 0.000000052 -0.000000208 29 6 -0.000000781 0.000000695 0.000000268 30 6 -0.000000315 0.000001350 0.000000767 31 6 -0.000000160 0.000001243 0.000000765 32 1 0.000002262 -0.000002471 -0.000001057 33 1 0.000001763 -0.000000015 0.000000400 34 1 -0.000000439 -0.000000382 -0.000000226 35 1 -0.000000251 0.000001837 0.000001079 36 1 0.000000457 0.000001497 0.000001039 37 1 0.000000946 0.000000165 0.000000310 38 1 0.000000925 -0.000001111 -0.000000504 39 1 -0.000001006 -0.000002226 -0.000001604 40 1 -0.000001005 -0.000000961 -0.000000792 41 1 -0.000001107 -0.000000622 -0.000000623 42 1 -0.000000996 0.000000783 0.000000271 43 1 -0.000000093 0.000001919 0.000001202 44 1 0.000001359 0.000000900 0.000000861 45 1 0.000001247 0.000000276 0.000000466 46 1 -0.000002037 0.000000792 0.000000054 47 1 -0.000002020 0.000001916 0.000000749 48 1 -0.000001913 0.000001523 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000150 RMS 0.000000045 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 110 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= -1.31D-10 DEPred=-6.24D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00011 0.00089 0.00249 0.00300 Eigenvalues --- 0.00596 0.00659 0.00705 0.01069 0.01230 Eigenvalues --- 0.01451 0.01623 0.01663 0.01777 0.01872 Eigenvalues --- 0.01924 0.01972 0.02040 0.02106 0.02147 Eigenvalues --- 0.02176 0.02217 0.02221 0.02249 0.02265 Eigenvalues --- 0.02316 0.02355 0.02467 0.02561 0.02779 Eigenvalues --- 0.02955 0.03074 0.03867 0.04078 0.04358 Eigenvalues --- 0.04551 0.04611 0.05055 0.05228 0.05455 Eigenvalues --- 0.05627 0.05675 0.06335 0.06497 0.06974 Eigenvalues --- 0.07195 0.07776 0.08563 0.09749 0.10725 Eigenvalues --- 0.10977 0.12025 0.12284 0.13103 0.13708 Eigenvalues --- 0.14213 0.14491 0.14947 0.15203 0.15313 Eigenvalues --- 0.15638 0.15897 0.15911 0.15991 0.16438 Eigenvalues --- 0.17167 0.17710 0.18116 0.19178 0.19713 Eigenvalues --- 0.20532 0.20909 0.21360 0.21791 0.22222 Eigenvalues --- 0.22552 0.22571 0.22892 0.23702 0.23853 Eigenvalues --- 0.24575 0.24817 0.25240 0.26705 0.26929 Eigenvalues --- 0.27479 0.27801 0.29055 0.29745 0.29907 Eigenvalues --- 0.30917 0.31403 0.32254 0.33375 0.33823 Eigenvalues --- 0.34147 0.34393 0.34567 0.34705 0.35065 Eigenvalues --- 0.35210 0.35429 0.35463 0.35512 0.35594 Eigenvalues --- 0.35683 0.35929 0.36112 0.36249 0.36327 Eigenvalues --- 0.36995 0.37570 0.38073 0.38910 0.40851 Eigenvalues --- 0.41232 0.41625 0.43195 0.43528 0.43670 Eigenvalues --- 0.44949 0.45383 0.46523 0.47143 0.47586 Eigenvalues --- 0.48186 0.48855 0.49317 0.50370 0.50954 Eigenvalues --- 0.51253 0.53020 0.54692 0.57454 0.59514 Eigenvalues --- 0.60118 0.68419 1.26778 Eigenvalue 1 is 8.67D-11 Eigenvector: D16 D19 D15 D14 D18 1 -0.31563 -0.26336 -0.25857 -0.23280 -0.20629 D42 D17 D13 D74 D44 1 0.20044 -0.18053 -0.16646 -0.15993 0.15437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-1.41574203D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.73560 0.07788 -0.12789 0.35089 -0.03648 Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27531 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 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D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 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 0.000039 0.000004 NO Predicted change in Energy=-1.165130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927881 6.677478 2 9 0 -2.006610 10.812458 2.835580 3 9 0 2.412539 9.468805 0.000319 4 8 0 1.072985 8.393390 4.471714 5 7 0 1.117120 11.170084 5.084240 6 7 0 2.152183 10.906956 5.913880 7 7 0 2.698800 12.551891 4.461774 8 7 0 -0.511457 7.358183 6.486302 9 7 0 3.789892 4.281532 11.978269 10 6 0 3.071478 11.760121 5.502102 11 6 0 1.463158 12.146084 4.227253 12 6 0 -0.104871 10.396245 5.145464 13 6 0 -0.064426 9.169053 4.193675 14 6 0 -1.365230 8.319607 4.372343 15 6 0 -1.373949 7.104439 3.433671 16 6 0 -1.499482 7.859434 5.800525 17 6 0 -2.209282 7.235711 8.040684 18 6 0 -0.890994 7.007056 7.765405 19 6 0 2.997855 4.743908 11.268215 20 6 0 0.109628 6.428802 8.681395 21 6 0 -0.108404 6.398245 10.064238 22 6 0 0.832825 5.843317 10.916314 23 6 0 2.017471 5.315858 10.389479 24 6 0 2.251199 5.348616 9.010375 25 6 0 1.300495 5.902357 8.167254 26 6 0 0.062719 9.652293 2.751576 27 6 0 1.188264 9.325166 1.997467 28 6 0 1.313680 9.799241 0.701863 29 6 0 0.353496 10.599845 0.105917 30 6 0 -0.775064 10.932349 0.846859 31 6 0 -0.898875 10.457686 2.141345 32 1 0 4.042799 11.817567 5.972693 33 1 0 0.793117 12.525612 3.469342 34 1 0 0.904136 7.946048 5.320619 35 1 0 -2.219752 8.957289 4.136030 36 1 0 -2.757804 7.022119 8.945908 37 1 0 -1.011548 6.825365 10.485912 38 1 0 0.658254 5.825143 11.985869 39 1 0 3.169860 4.940074 8.605195 40 1 0 1.475262 5.924019 7.098091 41 1 0 1.961451 8.705041 2.430550 42 1 0 0.486071 10.953248 -0.909351 43 1 0 -1.558290 11.555647 0.432400 44 1 0 -0.946329 11.045134 4.900965 45 1 0 -0.210065 10.061623 6.177812 46 1 0 -0.494905 6.482329 3.614787 47 1 0 -2.270671 6.503254 3.600052 48 1 0 -1.365183 7.426881 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904462 0.000000 3 F 8.727988 5.419685 0.000000 4 O 4.649041 4.244141 4.790021 0.000000 5 N 5.471985 3.865496 5.515316 2.843794 0.000000 6 N 5.994159 5.174981 6.091491 3.092333 1.352366 7 N 7.660702 5.273616 5.430649 4.465031 2.190563 8 N 2.553176 5.243593 7.421082 2.764177 4.375914 9 N 9.348830 12.642832 13.125402 8.979828 10.105617 10 C 7.269412 5.813380 5.996161 4.048524 2.083811 11 C 6.607070 3.969207 5.092752 3.780834 1.344152 12 C 4.096419 3.020829 5.802587 2.419238 1.447701 13 C 4.035567 2.883970 4.879492 1.404515 2.488631 14 C 2.848936 2.997885 5.891247 2.441354 3.846307 15 C 3.717711 3.808855 5.631663 2.954051 5.045718 16 C 1.733221 4.215261 7.178884 2.944220 4.280195 17 C 1.717993 6.318805 9.539152 4.985082 5.940101 18 C 2.539596 6.326836 8.790342 4.077688 5.343404 19 C 8.191568 11.531752 12.232446 7.950865 9.114518 20 C 3.986058 7.607132 9.481883 4.744373 6.036085 21 C 4.704285 8.679974 10.819703 6.054140 7.005193 22 C 6.078600 9.902173 11.610281 6.934942 7.903693 23 C 6.760586 10.171884 11.195432 6.736705 7.951613 24 C 6.292510 9.279580 9.908739 5.590911 7.112676 25 C 4.975489 7.966981 8.980814 4.462513 6.106353 26 C 5.265279 2.373850 3.622808 2.358888 2.976033 27 C 6.429394 3.622387 2.346930 2.646393 3.596797 28 C 7.599781 4.074762 1.344933 4.030648 4.595984 29 C 7.843675 3.614743 2.351608 4.944319 5.068727 30 C 6.924000 2.342241 3.608241 4.795954 4.646749 31 C 5.600124 1.354586 4.065384 3.685128 3.637633 32 H 8.070164 6.888183 6.621456 4.774695 3.125408 33 H 6.765002 3.342907 4.899053 4.261260 2.133150 34 H 4.126542 4.781649 5.735823 0.974302 3.239698 35 H 2.848931 2.275577 6.230881 3.357497 4.114642 36 H 2.453865 7.229597 10.618017 6.047623 6.865357 37 H 4.432324 8.684160 11.342831 6.555498 7.251612 38 H 6.777279 10.756514 12.649396 7.951756 8.741363 39 H 7.114971 9.724670 9.753299 5.779961 7.444722 40 H 4.914970 7.361336 7.988890 3.627323 5.630724 41 H 6.571610 4.511182 2.587052 2.247855 3.719059 42 H 8.877844 4.500866 2.596603 5.987755 6.030620 43 H 7.363411 2.555112 4.506561 5.765375 5.380158 44 H 4.130587 2.333270 6.146799 3.360600 2.075337 45 H 3.542138 3.868054 6.737277 2.709241 2.045973 46 H 4.208292 4.652143 5.516942 2.616249 5.170393 47 H 3.467239 4.384448 6.609465 3.938584 5.954766 48 H 4.613246 3.474479 4.914441 3.348416 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473973 6.432656 0.000000 9 N 9.129904 11.228848 7.624243 0.000000 10 C 1.320058 1.359438 5.760480 9.918979 0.000000 11 C 2.203385 1.321548 5.650345 11.284641 2.088277 12 C 2.438357 3.602057 3.345591 9.962235 3.475132 13 C 3.300420 4.376173 2.955542 9.967122 4.273115 14 C 4.630648 5.868268 2.474285 10.036505 5.726942 15 C 5.748407 6.878882 3.182269 10.375173 6.761332 16 C 4.757614 6.437156 1.302972 8.885008 6.016485 17 C 6.084712 8.072152 2.305149 7.760273 7.402777 18 C 5.281883 7.385513 1.379653 6.862026 6.589033 19 C 8.207753 10.362513 6.482005 1.159867 9.081889 20 C 5.646684 7.874087 2.463317 5.387437 6.877748 21 C 6.531784 8.782673 3.726333 4.831222 7.724923 22 C 7.239164 9.494626 4.871029 3.508727 8.326693 23 C 7.163066 9.378810 5.079504 2.595295 8.156341 24 C 6.363429 8.530961 4.247538 3.509221 7.354470 25 C 5.554195 7.739648 2.868484 4.831977 6.674789 26 C 3.992519 4.275672 4.420498 11.307907 4.589223 27 C 4.332377 4.332007 5.187265 11.481425 4.664544 28 C 5.394000 4.861334 6.538319 12.795861 5.475143 29 C 6.087859 5.318311 7.208733 13.881017 6.152437 30 C 5.851848 5.268611 6.681876 13.747017 6.095275 31 C 4.872660 4.765853 5.351230 12.525752 5.362344 32 H 2.099309 2.151381 6.394618 9.639644 1.080841 33 H 3.231544 2.148776 6.124238 12.220776 3.147860 34 H 3.267500 5.017193 1.925696 8.128996 4.390610 35 H 5.106444 6.100773 3.316503 10.930655 6.141591 36 H 6.956517 8.969970 3.347936 7.718702 8.263715 37 H 6.897250 9.102199 4.065817 5.634895 8.115496 38 H 8.057648 10.296843 5.827836 3.491411 9.115199 39 H 6.624389 8.679263 4.887643 3.492240 7.493457 40 H 5.166259 7.237119 2.525503 5.645477 6.257409 41 H 4.125336 4.412234 4.937452 10.680336 4.472148 42 H 7.023857 6.025016 8.283432 14.883473 6.960037 43 H 6.650943 5.945686 7.440719 14.656838 6.868657 44 H 3.262801 3.968649 4.036832 10.875032 4.124966 45 H 2.522789 4.196155 2.737625 9.113419 3.756329 46 H 5.645372 6.910624 3.002165 9.651467 6.643503 47 H 6.656428 7.875545 3.486571 10.576436 7.732464 48 H 6.074517 6.861012 4.184779 11.331410 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346245 1.553557 0.000000 14 C 4.760542 2.549244 1.563832 0.000000 15 C 5.839275 3.921324 2.560291 1.535518 0.000000 16 C 5.443141 2.968072 2.521201 1.506481 2.487524 17 C 7.220861 4.774916 4.810166 3.917139 4.683971 18 C 6.668595 4.355305 4.256137 3.668863 4.359662 19 C 10.330665 8.891788 8.888677 8.909275 9.277115 20 C 7.372838 5.318781 5.261075 4.931357 5.495098 21 C 8.341334 6.338640 6.491750 6.137500 6.787101 22 C 9.212260 7.410205 7.553771 7.333963 7.902546 23 C 9.215871 7.603576 7.587450 7.528021 7.942545 24 C 8.348942 6.779909 6.569510 6.589134 6.879262 25 C 7.384727 5.594757 5.321996 5.229773 5.568165 26 C 3.218361 2.512420 1.526216 2.538105 3.003469 27 C 3.606257 3.567814 2.533166 3.629258 3.682288 28 C 4.237734 4.702583 3.806450 4.778943 4.684878 29 C 4.539561 5.064444 4.351045 5.133799 5.126000 30 C 4.232003 4.383443 3.849077 4.427613 4.658664 31 C 3.575038 3.107884 2.562994 3.125095 3.624923 32 H 3.131937 4.461796 5.200848 6.636536 7.615863 33 H 1.080475 2.854816 3.539284 4.812936 5.838371 34 H 4.375872 2.655605 1.924540 2.487728 3.075476 35 H 4.872429 2.749959 2.166472 1.092104 2.154471 36 H 8.144768 5.732901 5.869185 4.953810 5.683889 37 H 8.579338 6.487961 6.781015 6.303458 7.067060 38 H 10.039835 8.262474 8.510129 8.263329 8.882936 39 H 8.602662 7.243163 6.914216 7.064370 7.216325 40 H 6.852441 5.129364 4.619147 4.608355 4.789507 41 H 3.913721 3.807968 2.725453 3.871166 3.833155 42 H 5.363046 6.109031 5.433900 6.185440 6.093836 43 H 4.886581 5.066519 4.698367 5.102194 5.371672 44 H 2.733424 1.090361 2.190364 2.807742 4.226688 45 H 3.308978 1.090312 2.180526 2.762018 4.198795 46 H 6.023890 4.220644 2.781889 2.169550 1.092036 47 H 6.795321 4.715333 3.510895 2.171496 1.092344 48 H 5.800474 4.242346 2.824887 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734867 6.613646 5.702163 0.000000 20 C 3.596576 2.537510 1.474674 4.227571 0.000000 21 C 4.716929 3.034767 2.503544 3.719575 1.400259 22 C 5.972912 4.411624 3.775456 2.453546 2.420882 23 C 6.316426 5.202703 4.266742 1.435429 2.792142 24 C 5.538497 4.939365 3.764805 2.453774 2.421024 25 C 4.155890 3.756646 2.486859 3.720080 1.399875 26 C 3.866640 6.243118 5.748507 10.258675 6.749508 27 C 4.882171 7.240830 6.554850 10.498062 7.363918 28 C 6.137840 8.534708 7.908888 11.833876 8.745429 29 C 6.585738 8.991427 8.551295 12.879500 9.539177 30 C 5.874214 8.214209 7.955353 12.693950 9.079900 31 C 4.527829 6.848393 6.598254 11.451267 7.747338 32 H 6.812733 8.022375 7.120193 8.897815 7.200395 33 H 5.697687 7.608852 7.193528 11.235578 8.050078 34 H 2.452588 4.194843 3.175087 7.071864 3.772015 35 H 2.120051 4.267348 4.329130 9.789998 5.699088 36 H 3.489685 1.079781 2.208799 6.611427 2.940095 37 H 4.822886 2.753560 2.729231 4.584733 2.161153 38 H 6.859493 5.077100 4.648592 2.675412 3.403666 39 H 6.179935 5.875695 4.633379 2.675769 3.403988 40 H 3.778705 4.023044 2.686531 4.593570 2.150957 41 H 4.904064 7.143357 6.283334 9.740074 6.905330 42 H 7.650918 10.059232 9.629130 13.898132 10.611067 43 H 6.517839 8.773348 8.654937 13.585770 9.854564 44 H 3.356169 5.095546 4.951177 9.787947 6.059474 45 H 2.579647 3.931023 3.509202 8.030009 4.423520 46 H 2.771830 4.805750 4.202363 8.590485 5.102827 47 H 2.697414 4.501053 4.416729 9.468547 5.611722 48 H 3.440361 5.716473 5.412479 10.249645 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789279 2.426751 1.399153 0.000000 25 C 2.414425 2.789182 2.407555 1.386118 0.000000 26 C 8.005819 9.042362 8.997960 7.904660 6.702513 27 C 8.678768 9.580994 9.337452 8.131646 7.056521 28 C 10.061966 10.964286 10.697941 9.471978 8.421279 29 C 10.818269 11.820279 11.680795 10.510284 9.378079 30 C 10.293814 11.396380 11.419493 10.343082 9.121236 31 C 8.937345 10.064356 10.147669 9.121904 7.867644 32 H 7.958786 8.392555 8.116784 7.367813 6.879393 33 H 9.047100 10.005601 10.068163 9.183590 8.136051 34 H 5.091449 5.978158 5.818141 4.709091 3.526628 35 H 6.793390 8.061470 8.385684 7.534664 6.162427 36 H 2.942652 4.262006 5.272426 5.281561 4.281350 37 H 1.084394 2.133396 3.385686 3.873438 3.402009 38 H 2.146829 1.083860 2.157616 3.408536 3.873017 39 H 3.873253 3.408644 2.157054 1.083981 2.147629 40 H 3.395720 3.872734 3.390735 2.142428 1.083569 41 H 8.238859 9.026154 8.650680 7.392134 6.418853 42 H 11.896265 12.887125 12.719627 11.529464 10.419191 43 H 11.021491 12.176232 12.282690 11.252605 9.998016 44 H 6.996791 8.149154 8.469504 7.717626 6.493459 45 H 5.341814 6.429240 6.724756 6.024423 4.851718 46 H 6.461569 7.448725 7.319094 6.159445 4.927959 47 H 6.817047 7.974641 8.117536 7.145075 5.828691 48 H 7.844097 8.946235 8.938048 7.824663 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428910 1.384945 0.000000 30 C 2.443025 2.785963 2.380716 1.390396 0.000000 31 C 1.394884 2.378960 2.720489 2.394078 1.384315 32 H 5.559230 5.492072 6.269240 7.036538 7.090104 33 H 3.050350 3.544773 3.919570 3.900574 3.446026 34 H 3.196754 3.609160 4.993491 5.876986 5.634912 35 H 2.758518 4.040218 4.998753 5.055829 4.099590 36 H 7.296774 8.316027 9.604877 10.031239 9.209546 37 H 8.304549 9.118217 10.487051 11.128987 10.480200 38 H 10.013686 10.597134 11.981311 12.807182 12.337564 39 H 8.131679 8.174218 9.461478 10.592575 10.567004 40 H 5.898093 6.137307 7.480320 8.486001 8.320170 41 H 2.146049 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404896 2.147715 1.083162 2.162215 43 H 3.410133 3.868855 3.377246 2.162192 1.083384 44 H 2.752827 3.993129 4.928726 4.988017 4.059289 45 H 3.461366 4.469114 5.690049 6.121698 5.431063 46 H 3.332379 3.678384 4.770536 5.475938 5.248104 47 H 4.010120 4.742962 5.666621 5.989765 5.425292 48 H 2.668712 3.205892 3.956586 4.270724 3.875327 31 32 33 34 35 31 C 0.000000 32 H 6.399112 0.000000 33 H 2.983745 4.162754 0.000000 34 H 4.434744 5.026436 4.940846 0.000000 35 H 2.823947 7.125592 4.717498 3.490635 0.000000 36 H 7.846069 8.836545 8.537579 5.235090 5.212418 37 H 9.101552 8.416511 9.218562 5.621924 6.806310 38 H 10.990894 9.139069 10.837237 6.998875 8.928226 39 H 9.422314 7.415659 9.463947 4.995781 8.072136 40 H 7.124605 6.526306 7.564005 2.752125 5.623848 41 H 3.367027 5.154280 4.128057 3.169619 4.522693 42 H 3.386799 7.794863 4.662571 6.930408 6.063102 43 H 2.135613 7.882617 3.961435 6.556480 4.572295 44 H 2.821852 5.161070 2.695744 3.633822 2.562387 45 H 4.113926 4.605677 3.796502 2.540055 3.070386 46 H 4.258836 7.390212 6.180731 2.647575 3.061408 47 H 4.432514 8.586690 6.758157 3.888625 2.512400 48 H 3.076541 7.833218 5.640928 3.742625 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726898 2.457347 0.000000 39 H 6.291916 4.957378 4.303542 0.000000 40 H 4.747536 4.298137 4.956577 2.472079 0.000000 41 H 8.219093 8.789811 10.064605 7.332222 5.454943 42 H 11.095162 12.212056 13.878538 11.570980 9.507406 43 H 9.719647 11.124190 13.085656 11.528912 9.238459 44 H 5.985620 7.000167 8.945326 8.242335 6.075959 45 H 4.836519 5.447520 7.241220 6.598966 4.561470 46 H 5.816608 6.899055 8.475652 6.380692 4.040628 47 H 5.393023 7.007441 8.908444 7.556082 5.157888 48 H 6.714294 8.125819 9.936725 8.085675 5.700161 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518451 0.000000 44 H 4.475955 5.984980 4.539074 0.000000 45 H 4.538477 7.176871 6.087658 1.771924 0.000000 46 H 3.518033 6.435780 6.082511 4.762061 4.411528 47 H 4.911869 6.909181 6.005679 4.906621 4.853136 48 H 3.563962 5.171927 4.573469 4.423980 4.756350 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2318977 0.0729720 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725532559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300968611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000019 -0.000006 0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2847 2398. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001529 0.000000993 0.000001976 2 9 -0.000000921 0.000002273 0.000002101 3 9 -0.000001670 -0.000000606 -0.000000931 4 8 -0.000001111 0.000000152 0.000001778 5 7 0.000001247 -0.000000548 -0.000001778 6 7 -0.000000248 -0.000002065 -0.000002202 7 7 0.000004872 -0.000000818 -0.000001596 8 7 -0.000002723 -0.000001272 0.000002954 9 7 0.000001016 -0.000003204 0.000000431 10 6 0.000002222 0.000000108 0.000000946 11 6 -0.000000992 -0.000002911 0.000003287 12 6 0.000002729 -0.000001095 0.000001394 13 6 -0.000002342 0.000003580 0.000001339 14 6 0.000000094 0.000001612 -0.000001263 15 6 -0.000002363 0.000001595 0.000000747 16 6 0.000004058 0.000001890 0.000000264 17 6 0.000001383 0.000000936 0.000001735 18 6 0.000000208 0.000000612 -0.000001278 19 6 -0.000002509 -0.000002497 -0.000007124 20 6 -0.000000463 0.000000338 0.000000082 21 6 0.000000895 -0.000002325 -0.000002054 22 6 0.000000620 0.000001231 -0.000000650 23 6 0.000000928 -0.000001635 0.000002114 24 6 -0.000000648 -0.000002386 -0.000001364 25 6 -0.000001776 0.000000770 0.000000243 26 6 0.000000020 -0.000000487 0.000001043 27 6 0.000000613 -0.000000293 -0.000001165 28 6 -0.000002854 0.000000767 -0.000000284 29 6 -0.000000337 0.000000762 0.000001015 30 6 0.000000806 0.000000407 0.000000363 31 6 0.000000857 0.000001200 -0.000001605 32 1 0.000003266 -0.000002662 -0.000001138 33 1 0.000001852 -0.000000063 -0.000000757 34 1 -0.000000316 0.000000289 -0.000001897 35 1 -0.000000328 0.000002627 0.000000660 36 1 0.000000505 0.000001795 0.000000546 37 1 0.000001231 0.000000111 0.000000703 38 1 0.000000944 -0.000001709 -0.000000572 39 1 -0.000000745 -0.000002365 -0.000001523 40 1 -0.000000982 -0.000001818 -0.000000349 41 1 -0.000001315 -0.000000322 -0.000000797 42 1 -0.000001235 0.000000973 0.000000757 43 1 -0.000000100 0.000002006 0.000001416 44 1 0.000001491 0.000001155 0.000000656 45 1 0.000001400 -0.000000768 -0.000000062 46 1 -0.000001864 0.000000937 0.000000544 47 1 -0.000001937 0.000001553 0.000000679 48 1 -0.000001949 0.000001179 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007124 RMS 0.000001670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003282 RMS 0.000000741 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= 5.35D-10 DEPred=-1.17D-11 R=-4.59D+01 Trust test=-4.59D+01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00039 0.00161 0.00285 0.00456 Eigenvalues --- 0.00512 0.00552 0.00832 0.00952 0.01178 Eigenvalues --- 0.01252 0.01362 0.01538 0.01670 0.01863 Eigenvalues --- 0.01901 0.01945 0.02006 0.02073 0.02092 Eigenvalues --- 0.02171 0.02204 0.02214 0.02234 0.02273 Eigenvalues --- 0.02304 0.02329 0.02484 0.02597 0.02607 Eigenvalues --- 0.02721 0.02880 0.03089 0.03775 0.04261 Eigenvalues --- 0.04465 0.04616 0.04749 0.05077 0.05305 Eigenvalues --- 0.05497 0.05579 0.06054 0.06367 0.06737 Eigenvalues --- 0.07336 0.07680 0.08275 0.08374 0.10404 Eigenvalues --- 0.10655 0.11280 0.11944 0.12342 0.13685 Eigenvalues --- 0.13971 0.14394 0.14886 0.14933 0.15280 Eigenvalues --- 0.15391 0.15861 0.15881 0.15991 0.16208 Eigenvalues --- 0.16779 0.17467 0.17868 0.19039 0.19670 Eigenvalues --- 0.20292 0.20526 0.21028 0.21635 0.22038 Eigenvalues --- 0.22360 0.22728 0.22857 0.23391 0.23759 Eigenvalues --- 0.23985 0.24416 0.24705 0.25608 0.25927 Eigenvalues --- 0.26527 0.27677 0.27920 0.29217 0.29859 Eigenvalues --- 0.30203 0.30968 0.31655 0.32700 0.33360 Eigenvalues --- 0.33949 0.34105 0.34353 0.34573 0.34798 Eigenvalues --- 0.34917 0.35264 0.35347 0.35465 0.35521 Eigenvalues --- 0.35573 0.35604 0.35703 0.35981 0.36117 Eigenvalues --- 0.36410 0.36826 0.37619 0.38439 0.38918 Eigenvalues --- 0.40300 0.41123 0.41731 0.42733 0.43537 Eigenvalues --- 0.43680 0.45306 0.45593 0.45631 0.47059 Eigenvalues --- 0.47325 0.48050 0.48486 0.49710 0.50094 Eigenvalues --- 0.50678 0.51651 0.53454 0.54701 0.57981 Eigenvalues --- 0.59071 0.63705 1.26117 Eigenvalue 1 is 2.76D-10 Eigenvector: D30 D32 D36 D38 D75 1 -0.24168 -0.24080 -0.23890 -0.23801 0.22874 D76 D73 D74 D31 D37 1 0.22105 0.22006 0.21237 -0.20971 -0.20693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-2.83575732D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01315 0.37952 0.08423 0.07731 0.44579 Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27531 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.11605 D88 0.01587 0.00000 0.00002 0.00000 0.00002 0.01588 D89 3.13792 0.00000 0.00002 0.00000 0.00002 3.13794 D90 0.00037 0.00000 0.00001 0.00000 0.00001 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13157 0.00000 -0.00001 0.00000 -0.00001 -3.13158 D93 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D94 0.00323 0.00000 -0.00001 0.00000 -0.00001 0.00322 D95 -0.00399 0.00000 0.00001 0.00000 0.00001 -0.00399 D96 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13505 0.00000 0.00001 0.00000 0.00001 -3.13504 D99 3.13840 0.00000 -0.00001 0.00000 -0.00001 3.13839 D100 0.00335 0.00000 0.00001 0.00000 0.00001 0.00336 D101 -3.10970 0.00000 0.00002 0.00000 0.00002 -3.10968 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10879 0.00000 -0.00002 0.00000 -0.00002 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00224 0.00000 0.00001 0.00000 0.00001 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 -0.00001 0.00000 -0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.589008D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927853 6.677461 2 9 0 -2.006634 10.812446 2.835597 3 9 0 2.412512 9.468890 0.000287 4 8 0 1.072991 8.393393 4.471688 5 7 0 1.117136 11.170055 5.084227 6 7 0 2.152192 10.906935 5.913876 7 7 0 2.698828 12.551845 4.461749 8 7 0 -0.511451 7.358170 6.486302 9 7 0 3.789856 4.281560 11.978327 10 6 0 3.071494 11.760093 5.502096 11 6 0 1.463182 12.146040 4.227230 12 6 0 -0.104858 10.396225 5.145464 13 6 0 -0.064428 9.169051 4.193659 14 6 0 -1.365220 8.319593 4.372331 15 6 0 -1.373922 7.104412 3.433675 16 6 0 -1.499468 7.859423 5.800518 17 6 0 -2.209284 7.235692 8.040673 18 6 0 -0.890995 7.007044 7.765401 19 6 0 2.997837 4.743925 11.268244 20 6 0 0.109624 6.428803 8.681403 21 6 0 -0.108407 6.398268 10.064245 22 6 0 0.832824 5.843362 10.916333 23 6 0 2.017463 5.315879 10.389507 24 6 0 2.251187 5.348605 9.010401 25 6 0 1.300486 5.902342 8.167272 26 6 0 0.062706 9.652300 2.751562 27 6 0 1.188251 9.325198 1.997440 28 6 0 1.313655 9.799303 0.701846 29 6 0 0.353467 10.599917 0.105923 30 6 0 -0.775094 10.932391 0.846874 31 6 0 -0.898898 10.457695 2.141348 32 1 0 4.042817 11.817533 5.972684 33 1 0 0.793156 12.525552 3.469296 34 1 0 0.904151 7.946044 5.320588 35 1 0 -2.219748 8.957267 4.136013 36 1 0 -2.757810 7.022102 8.945894 37 1 0 -1.011548 6.825399 10.485916 38 1 0 0.658250 5.825201 11.985887 39 1 0 3.169841 4.940042 8.605228 40 1 0 1.475252 5.923971 7.098109 41 1 0 1.961448 8.705074 2.430507 42 1 0 0.486037 10.953351 -0.909334 43 1 0 -1.558326 11.555697 0.432436 44 1 0 -0.946319 11.045121 4.900993 45 1 0 -0.210030 10.061577 6.177805 46 1 0 -0.494872 6.482317 3.614813 47 1 0 -2.270637 6.503218 3.600057 48 1 0 -1.365149 7.426835 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649053 4.244137 4.790035 0.000000 5 N 5.471995 3.865508 5.515288 2.843766 0.000000 6 N 5.994167 5.174993 6.091491 3.092324 1.352365 7 N 7.660714 5.273637 5.430583 4.464993 2.190564 8 N 2.553176 5.243591 7.421124 2.764202 4.375909 9 N 9.348824 12.642835 13.125506 8.979875 10.105613 10 C 7.269423 5.813401 5.996146 4.048508 2.083813 11 C 6.607077 3.969224 5.092682 3.780789 1.344149 12 C 4.096426 3.020840 5.802581 2.419222 1.447699 13 C 4.035571 2.883964 4.879498 1.404517 2.488619 14 C 2.848938 2.997880 5.891257 2.441350 3.846300 15 C 3.717703 3.808876 5.631695 2.954036 5.045705 16 C 1.733227 4.215248 7.178902 2.944224 4.280184 17 C 1.717993 6.318785 9.539181 4.985103 5.940106 18 C 2.539595 6.326824 8.790383 4.077714 5.343402 19 C 8.191563 11.531748 12.232528 7.950900 9.114508 20 C 3.986055 7.607123 9.481940 4.744406 6.036077 21 C 4.704283 8.679953 10.819750 6.054165 7.005175 22 C 6.078599 9.902152 11.610337 6.934968 7.903667 23 C 6.760585 10.171881 11.195510 6.736742 7.951601 24 C 6.292508 9.279590 9.908830 5.590956 7.112679 25 C 4.975487 7.966990 8.980897 4.462559 6.106356 26 C 5.265280 2.373851 3.622808 2.358889 2.976025 27 C 6.429405 3.622389 2.346930 2.646403 3.596778 28 C 7.599788 4.074760 1.344933 4.030659 4.595959 29 C 7.843676 3.614742 2.351606 4.944327 5.068703 30 C 6.923993 2.342242 3.608237 4.795957 4.646738 31 C 5.600116 1.354588 4.065380 3.685129 3.637634 32 H 8.070176 6.888205 6.621446 4.774682 3.125411 33 H 6.765016 3.342923 4.898931 4.261201 2.133151 34 H 4.126560 4.781643 5.735836 0.974299 3.239673 35 H 2.848934 2.275564 6.230876 3.357494 4.114649 36 H 2.453863 7.229571 10.618045 6.047644 6.865362 37 H 4.432327 8.684131 11.342867 6.555520 7.251592 38 H 6.777278 10.756488 12.649447 7.951780 8.741337 39 H 7.114968 9.724693 9.753410 5.780014 7.444737 40 H 4.914971 7.361367 7.988991 3.627388 5.630752 41 H 6.571630 4.511184 2.587053 2.247870 3.719035 42 H 8.877846 4.500863 2.596602 5.987762 6.030590 43 H 7.363396 2.555109 4.506558 5.765375 5.380146 44 H 4.130584 2.333294 6.146801 3.360592 2.075338 45 H 3.542153 3.868067 6.737264 2.709209 2.045973 46 H 4.208274 4.652163 5.517001 2.616227 5.170361 47 H 3.467228 4.384467 6.609496 3.938572 5.954757 48 H 4.613245 3.474526 4.914462 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473969 6.432649 0.000000 9 N 9.129902 11.228842 7.624244 0.000000 10 C 1.320060 1.359438 5.760476 9.918975 0.000000 11 C 2.203381 1.321552 5.650335 11.284634 2.088278 12 C 2.438351 3.602058 3.345586 9.962226 3.475131 13 C 3.300422 4.376157 2.955559 9.967152 4.273115 14 C 4.630646 5.868257 2.474294 10.036518 5.726940 15 C 5.748396 6.878863 3.182261 10.375171 6.761320 16 C 4.757604 6.437143 1.302971 8.885008 6.016475 17 C 6.084715 8.072158 2.305148 7.760264 7.402783 18 C 5.281882 7.385510 1.379651 6.862024 6.589031 19 C 8.207744 10.362499 6.482001 1.159868 9.081877 20 C 5.646676 7.874078 2.463315 5.387436 6.877741 21 C 6.531764 8.782655 3.726329 4.831213 7.724903 22 C 7.239135 9.494597 4.871025 3.508717 8.326663 23 C 7.163053 9.378793 5.079504 2.595292 8.156326 24 C 6.363434 8.530960 4.247540 3.509227 7.354473 25 C 5.554201 7.739648 2.868486 4.831980 6.674794 26 C 3.992529 4.275656 4.420517 11.307948 4.589230 27 C 4.332383 4.331964 5.187299 11.481495 4.664540 28 C 5.394001 4.861282 6.538354 12.795940 5.475134 29 C 6.087855 5.318266 7.208762 13.881080 6.152427 30 C 5.851850 5.268594 6.681894 13.747056 6.095278 31 C 4.872671 4.765853 5.351243 12.525782 5.362357 32 H 2.099312 2.151382 6.394613 9.639638 1.080843 33 H 3.231543 2.148776 6.124228 12.220770 3.147861 34 H 3.267487 5.017158 1.925724 8.129036 4.390591 35 H 5.106453 6.100778 3.316511 10.930666 6.141601 36 H 6.956520 8.969978 3.347934 7.718688 8.263721 37 H 6.897227 9.102179 4.065815 5.634881 8.115473 38 H 8.057618 10.296813 5.827833 3.491394 9.115165 39 H 6.624409 8.679274 4.887648 3.492251 7.493476 40 H 5.166293 7.237143 2.525514 5.645479 6.257441 41 H 4.125340 4.412178 4.937495 10.680422 4.472136 42 H 7.023846 6.024961 8.283462 14.883542 6.960018 43 H 6.650941 5.945673 7.440731 14.656865 6.868658 44 H 3.262790 3.968659 4.036821 10.875006 4.124965 45 H 2.522772 4.196157 2.737597 9.113383 3.756320 46 H 5.645341 6.910585 3.002140 9.651455 6.643472 47 H 6.656417 7.875531 3.486558 10.576423 7.732454 48 H 6.074515 6.861001 4.184774 11.331408 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839255 3.921323 2.560290 1.535518 0.000000 16 C 5.443125 2.968062 2.521202 1.506484 2.487518 17 C 7.220863 4.774915 4.810176 3.917144 4.683961 18 C 6.668589 4.355299 4.256151 3.668869 4.359651 19 C 10.330651 8.891774 8.888698 8.909280 9.277104 20 C 7.372827 5.318769 5.261092 4.931364 5.495089 21 C 8.341313 6.338618 6.491760 6.137503 6.787093 22 C 9.212231 7.410178 7.553781 7.333967 7.902540 23 C 9.215854 7.603561 7.587471 7.528030 7.942540 24 C 8.348940 6.779908 6.569541 6.589147 6.879255 25 C 7.384725 5.594757 5.322027 5.229787 5.568158 26 C 3.218333 2.512422 1.526217 2.538104 3.003483 27 C 3.606203 3.567812 2.533173 3.629265 3.682308 28 C 4.237673 4.702577 3.806454 4.778951 4.684911 29 C 4.539508 5.064437 4.351046 5.133809 5.126047 30 C 4.231977 4.383441 3.849076 4.427619 4.658707 31 C 3.575029 3.107891 2.562991 3.125096 3.624950 32 H 3.131939 4.461796 5.200851 6.636533 7.615848 33 H 1.080476 2.854821 3.539245 4.812916 5.838343 34 H 4.375833 2.655589 1.924541 2.487725 3.075452 35 H 4.872430 2.749973 2.166468 1.092105 2.154477 36 H 8.144771 5.732899 5.869193 4.953813 5.683879 37 H 8.579316 6.487936 6.781020 6.303461 7.067055 38 H 10.039805 8.262445 8.510136 8.263332 8.882930 39 H 8.602671 7.243173 6.914256 7.064386 7.216318 40 H 6.852462 5.129389 4.619197 4.608378 4.789500 41 H 3.913659 3.807965 2.725464 3.871175 3.833165 42 H 5.362985 6.109019 5.433901 6.185452 6.093891 43 H 4.886561 5.066515 4.698362 5.102199 5.371719 44 H 2.733436 1.090361 2.190363 2.807751 4.226707 45 H 3.308982 1.090311 2.180513 2.762012 4.198776 46 H 6.023852 4.220625 2.781885 2.169544 1.092037 47 H 6.795307 4.715335 3.510895 2.171498 1.092344 48 H 5.800463 4.242358 2.824888 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716926 3.034766 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756639 2.486857 3.720074 1.399873 26 C 3.866643 6.243126 5.748522 10.258704 6.749529 27 C 4.882185 7.240852 6.554882 10.498117 7.363959 28 C 6.137853 8.534728 7.908919 11.833937 8.745472 29 C 6.585748 8.991438 8.551317 12.879547 9.539209 30 C 5.874217 8.214208 7.955362 12.693977 9.079915 31 C 4.527828 6.848390 6.598259 11.451285 7.747348 32 H 6.812723 8.022381 7.120192 8.897801 7.200387 33 H 5.697673 7.608860 7.193526 11.235565 8.050070 34 H 2.452594 4.194871 3.175119 7.071895 3.772051 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822886 2.753566 2.729236 4.584728 2.161153 38 H 6.859490 5.077101 4.648593 2.675413 3.403667 39 H 6.179938 5.875689 4.633378 2.675762 3.403989 40 H 3.778713 4.023039 2.686531 4.593561 2.150957 41 H 4.904083 7.143392 6.283377 9.740143 6.905386 42 H 7.650930 10.059243 9.629153 13.898184 10.611100 43 H 6.517837 8.773337 8.654937 13.585786 9.854570 44 H 3.356157 5.095529 4.951157 9.787917 6.059448 45 H 2.579628 3.931021 3.509180 8.029969 4.423486 46 H 2.771811 4.805728 4.202337 8.590461 5.102804 47 H 2.697410 4.501039 4.416712 9.468527 5.611706 48 H 3.440360 5.716468 5.412471 10.249633 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005831 9.042376 8.997990 7.904701 6.702552 27 C 8.678800 9.581031 9.337506 8.131712 7.056583 28 C 10.061998 10.964324 10.698000 9.472051 8.421346 29 C 10.818288 11.820302 11.680840 10.510344 9.378134 30 C 10.293816 11.396386 11.419519 10.343123 9.121274 31 C 8.937344 10.064357 10.147687 9.121936 7.867674 32 H 7.958766 8.392522 8.116765 7.367814 6.879395 33 H 9.047086 10.005578 10.068149 9.183587 8.136048 34 H 5.091479 5.978187 5.818175 4.709131 3.526671 35 H 6.793391 8.061472 8.385693 7.534677 6.162440 36 H 2.942654 4.262008 5.272424 5.281553 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238908 9.026208 8.650749 7.392215 6.418929 42 H 11.896284 12.887150 12.719676 11.529530 10.419251 43 H 11.021482 12.176225 12.282705 11.252637 9.998045 44 H 6.996750 8.149108 8.469475 7.717614 6.493450 45 H 5.341777 6.429194 6.724716 6.024392 4.851688 46 H 6.461547 7.448706 7.319076 6.159424 4.927937 47 H 6.817035 7.974632 8.117524 7.145057 5.828673 48 H 7.844090 8.946229 8.938043 7.824655 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559239 5.492071 6.269235 7.036531 7.090111 33 H 3.050291 3.544676 3.919456 3.900471 3.445964 34 H 3.196754 3.609168 4.993500 5.876991 5.634913 35 H 2.758510 4.040214 4.998746 5.055824 4.099582 36 H 7.296780 8.316048 9.604894 10.031245 9.209540 37 H 8.304554 9.118242 10.487073 11.128994 10.480192 38 H 10.013697 10.597168 11.981345 12.807199 12.337564 39 H 8.131732 8.174298 9.461568 10.592654 10.567062 40 H 5.898152 6.137388 7.480407 8.486079 8.320232 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993137 4.928730 4.988020 4.059298 45 H 3.461363 4.469104 5.690037 6.121689 5.431062 46 H 3.332400 3.678420 4.770591 5.476004 5.248158 47 H 4.010132 4.742980 5.666653 5.989811 5.425333 48 H 2.668729 3.205904 3.956616 4.270782 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399128 0.000000 33 H 2.983710 4.162756 0.000000 34 H 4.434743 5.026418 4.940799 0.000000 35 H 2.823937 7.125602 4.717496 3.490635 0.000000 36 H 7.846062 8.836552 8.537590 5.235119 5.212420 37 H 9.101543 8.416488 9.218550 5.621954 6.806312 38 H 10.990890 9.139034 10.837215 6.998904 8.928227 39 H 9.422360 7.415675 9.463952 4.995824 8.072152 40 H 7.124656 6.526334 7.564021 2.752184 5.623871 41 H 3.367027 5.154272 4.127958 3.169633 4.522693 42 H 3.386795 7.794849 4.662461 6.930414 6.063098 43 H 2.135611 7.882620 3.961390 6.556479 4.572286 44 H 2.821871 5.161068 2.695776 3.633810 2.562411 45 H 4.113931 4.605666 3.796521 2.540020 3.070404 46 H 4.258869 7.390176 6.180687 2.647533 3.061409 47 H 4.432538 8.586676 6.758139 3.888605 2.512408 48 H 3.076586 7.833210 5.640908 3.742596 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291906 4.957376 4.303540 0.000000 40 H 4.747527 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789852 10.064655 7.332316 5.455037 42 H 11.095169 12.212063 13.878556 11.571066 9.507489 43 H 9.719630 11.124169 13.085642 11.528962 9.238513 44 H 5.985600 7.000120 8.945275 8.242337 6.075977 45 H 4.836518 5.447486 7.241176 6.598942 4.561461 46 H 5.816587 6.899037 8.475634 6.380672 4.040605 47 H 5.393009 7.007436 8.908436 7.556060 5.157865 48 H 6.714288 8.125817 9.936719 8.085667 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475961 5.984978 4.539079 0.000000 45 H 4.538464 7.176859 6.087656 1.771928 0.000000 46 H 3.518059 6.435856 6.082569 4.762063 4.411481 47 H 4.911880 6.909237 6.005727 4.906642 4.853123 48 H 3.563954 5.171993 4.573542 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726078687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301514354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000022 0.000005 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3662 3555. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3673 3512. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001945 0.000001238 2 9 0.000000521 0.000001844 0.000001155 3 9 -0.000001557 -0.000000584 -0.000000727 4 8 -0.000000469 -0.000000291 -0.000000463 5 7 0.000001598 -0.000000322 -0.000000074 6 7 0.000001855 -0.000001213 -0.000000283 7 7 0.000002000 -0.000001228 -0.000000391 8 7 -0.000000365 0.000000414 0.000000092 9 7 -0.000000040 -0.000003072 -0.000001997 10 6 0.000002003 -0.000001992 -0.000000628 11 6 0.000001924 -0.000000487 -0.000000051 12 6 0.000001005 0.000000236 0.000000449 13 6 -0.000000124 0.000000454 0.000000119 14 6 -0.000000777 0.000001146 0.000000683 15 6 -0.000001623 0.000001388 0.000000502 16 6 -0.000000181 0.000001172 0.000000543 17 6 0.000000210 0.000001290 0.000000857 18 6 0.000000012 0.000000390 0.000000425 19 6 -0.000000039 -0.000002567 -0.000001576 20 6 0.000000010 -0.000000299 -0.000000250 21 6 0.000000441 -0.000000318 -0.000000248 22 6 0.000000521 -0.000001185 -0.000000534 23 6 -0.000000110 -0.000001717 -0.000001022 24 6 -0.000000535 -0.000001740 -0.000001184 25 6 -0.000000752 -0.000000891 -0.000000726 26 6 -0.000000449 0.000000590 0.000000202 27 6 -0.000001076 0.000000009 -0.000000070 28 6 -0.000000984 0.000000010 -0.000000246 29 6 -0.000000883 0.000000711 0.000000258 30 6 -0.000000402 0.000001370 0.000000849 31 6 0.000000010 0.000001145 0.000001063 32 1 0.000002276 -0.000002389 -0.000000985 33 1 0.000001717 -0.000000031 0.000000389 34 1 -0.000000481 -0.000000331 -0.000000278 35 1 -0.000000152 0.000001739 0.000001089 36 1 0.000000417 0.000001471 0.000001038 37 1 0.000000919 0.000000164 0.000000292 38 1 0.000000885 -0.000001122 -0.000000518 39 1 -0.000001020 -0.000002210 -0.000001623 40 1 -0.000001015 -0.000000931 -0.000000809 41 1 -0.000001041 -0.000000664 -0.000000647 42 1 -0.000001005 0.000000775 0.000000236 43 1 -0.000000079 0.000001911 0.000001151 44 1 0.000001419 0.000000919 0.000000865 45 1 0.000001272 0.000000256 0.000000443 46 1 -0.000002068 0.000000765 0.000000024 47 1 -0.000002041 0.000001936 0.000000783 48 1 -0.000001936 0.000001534 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000279 RMS 0.000000062 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= -4.77D-10 DEPred=-4.59D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00016 0.00086 0.00181 Eigenvalues --- 0.00190 0.00544 0.00628 0.00655 0.00747 Eigenvalues --- 0.01144 0.01319 0.01519 0.01650 0.01713 Eigenvalues --- 0.01809 0.01860 0.01927 0.01983 0.02089 Eigenvalues --- 0.02119 0.02166 0.02186 0.02205 0.02242 Eigenvalues --- 0.02253 0.02354 0.02405 0.02625 0.02688 Eigenvalues --- 0.02842 0.03106 0.03484 0.03553 0.04328 Eigenvalues --- 0.04380 0.04694 0.04913 0.05024 0.05264 Eigenvalues --- 0.05437 0.05633 0.06351 0.06539 0.06712 Eigenvalues --- 0.07002 0.07895 0.08158 0.08450 0.10488 Eigenvalues --- 0.11114 0.11827 0.12046 0.12647 0.13090 Eigenvalues --- 0.13587 0.14577 0.14913 0.15243 0.15250 Eigenvalues --- 0.15509 0.15750 0.15837 0.15990 0.16332 Eigenvalues --- 0.16890 0.17117 0.17494 0.18247 0.19067 Eigenvalues --- 0.19331 0.20183 0.20976 0.21212 0.21279 Eigenvalues --- 0.22237 0.22442 0.22803 0.23404 0.23697 Eigenvalues --- 0.24286 0.24459 0.24917 0.25737 0.26319 Eigenvalues --- 0.27145 0.27914 0.28756 0.29374 0.29630 Eigenvalues --- 0.30368 0.31409 0.31911 0.32513 0.32646 Eigenvalues --- 0.33686 0.33960 0.34196 0.34395 0.34690 Eigenvalues --- 0.34939 0.34999 0.35232 0.35419 0.35538 Eigenvalues --- 0.35576 0.35606 0.35801 0.36073 0.36162 Eigenvalues --- 0.36676 0.36714 0.37847 0.38112 0.38375 Eigenvalues --- 0.40445 0.41422 0.42521 0.43462 0.44126 Eigenvalues --- 0.44556 0.44798 0.45344 0.46019 0.47305 Eigenvalues --- 0.47638 0.48121 0.48491 0.50203 0.50643 Eigenvalues --- 0.53194 0.53596 0.55225 0.57687 0.59002 Eigenvalues --- 0.62400 0.68782 1.25256 Eigenvalue 1 is 7.04D-10 Eigenvector: D76 D63 D65 D67 D18 1 -0.23714 -0.22968 -0.22557 -0.21535 0.20905 D27 D44 D19 D13 D2 1 -0.17471 -0.16491 0.16248 -0.15773 0.15088 Eigenvalue 2 is 2.92D-06 Eigenvector: D74 D18 D76 D73 D17 1 -0.25264 -0.24312 -0.23222 -0.22862 -0.21673 D75 D19 D55 D58 D54 1 -0.20820 -0.19492 0.17691 0.16369 0.15560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-1.87992238D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22088 0.02407 0.36207 -0.06953 0.46252 Iteration 1 RMS(Cart)= 0.00017683 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55561 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00001 0.00001 2.64539 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00004 -0.00004 1.86050 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00001 0.00001 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 -0.00001 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 0.00002 0.00001 1.90057 A17 1.86036 0.00000 0.00000 -0.00002 -0.00002 1.86034 A18 1.93137 0.00000 0.00000 0.00002 0.00002 1.93139 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 -0.00001 -0.00002 1.86966 A24 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00001 0.00001 1.92756 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94414 A28 1.92662 0.00000 0.00000 0.00001 0.00002 1.92663 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90220 0.00000 0.00000 -0.00002 -0.00002 1.90218 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88995 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92526 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10031 0.00000 0.00000 0.00001 0.00001 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 -0.00001 -0.00001 2.09918 A56 2.09604 0.00000 0.00000 0.00001 0.00001 2.09604 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09283 A59 2.09851 0.00000 0.00000 0.00001 0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04376 0.00000 0.00000 0.00000 0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 -0.00001 -0.00001 2.08885 A71 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13828 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00001 0.00001 2.11826 A80 2.08328 0.00000 0.00000 -0.00001 -0.00001 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00001 2.08376 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14153 0.00000 0.00000 -0.00006 -0.00007 3.14146 A85 3.14186 0.00000 0.00000 -0.00003 -0.00003 3.14183 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12760 0.00000 0.00000 -0.00004 -0.00004 3.12756 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11312 0.00000 0.00000 0.00003 0.00003 -3.11309 D5 1.26511 0.00000 0.00001 0.00000 0.00001 1.26512 D6 -0.84828 0.00000 0.00001 -0.00001 0.00000 -0.84828 D7 -2.94935 0.00000 0.00001 -0.00001 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00505 D9 3.08671 0.00000 0.00000 -0.00003 -0.00003 3.08668 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14007 0.00000 0.00000 0.00002 0.00002 -3.14005 D12 -3.08135 0.00000 0.00000 0.00004 0.00003 -3.08132 D13 0.06782 0.00000 0.00000 0.00005 0.00004 0.06786 D14 -1.58219 0.00000 0.00000 0.00009 0.00008 -1.58211 D15 2.55938 0.00000 0.00000 0.00006 0.00005 2.55944 D16 0.51571 0.00000 0.00000 0.00005 0.00005 0.51576 D17 1.48648 0.00000 0.00000 0.00005 0.00006 1.48653 D18 -0.65513 0.00000 0.00000 0.00003 0.00003 -0.65511 D19 -2.69881 0.00000 0.00000 0.00002 0.00002 -2.69879 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D23 -3.13532 0.00000 0.00000 -0.00001 -0.00001 -3.13533 D24 0.00409 0.00000 0.00000 -0.00001 -0.00001 0.00408 D25 3.13775 0.00000 0.00000 -0.00002 -0.00002 3.13773 D26 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13582 0.00000 0.00000 0.00004 0.00004 -3.13578 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 0.00002 0.00002 -3.13626 D30 0.95313 0.00000 0.00000 -0.00002 -0.00001 0.95312 D31 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-3.13854 D50 2.04350 0.00000 0.00000 -0.00007 -0.00007 2.04343 D51 -1.06624 0.00000 0.00000 -0.00009 -0.00009 -1.06633 D52 -2.13100 0.00000 0.00000 -0.00005 -0.00005 -2.13106 D53 1.04244 0.00000 0.00000 -0.00007 -0.00007 1.04237 D54 1.00712 0.00000 0.00000 -0.00004 -0.00004 1.00709 D55 3.10357 0.00000 0.00000 -0.00004 -0.00004 3.10353 D56 -1.08915 0.00000 0.00000 -0.00004 -0.00003 -1.08918 D57 -1.13147 0.00000 0.00000 -0.00005 -0.00005 -1.13151 D58 0.96498 0.00000 0.00000 -0.00005 -0.00004 0.96493 D59 3.05545 0.00000 0.00000 -0.00004 -0.00004 3.05540 D60 3.08509 0.00000 0.00000 -0.00003 -0.00003 3.08507 D61 -1.10165 0.00000 0.00000 -0.00003 -0.00002 -1.10167 D62 0.98882 0.00000 0.00000 -0.00002 -0.00002 0.98880 D63 2.36968 0.00000 0.00000 0.00005 0.00005 2.36973 D64 -0.78753 0.00000 0.00000 0.00002 0.00002 -0.78751 D65 -1.76454 0.00000 0.00000 0.00004 0.00004 -1.76450 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36145 D67 0.30965 0.00000 0.00000 0.00002 0.00002 0.30967 D68 -2.84756 0.00000 0.00000 -0.00001 -0.00002 -2.84757 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 -0.00003 -0.00003 3.13760 D71 3.10447 0.00000 0.00000 -0.00003 -0.00003 3.10444 D72 -0.02643 0.00000 0.00000 -0.00005 -0.00005 -0.02648 D73 2.83194 0.00000 -0.00001 0.00011 0.00011 2.83204 D74 -0.30742 0.00000 -0.00001 0.00016 0.00016 -0.30727 D75 -0.32084 0.00000 -0.00001 0.00014 0.00013 -0.32071 D76 2.82299 0.00000 -0.00001 0.00018 0.00018 2.82316 D77 3.13263 0.00000 0.00000 0.00004 0.00003 3.13266 D78 -0.02747 0.00000 0.00000 0.00006 0.00006 -0.02741 D79 -0.01118 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D80 3.11190 0.00000 0.00000 0.00001 0.00001 3.11192 D81 -3.13627 0.00000 0.00000 -0.00006 -0.00006 -3.13633 D82 -0.00122 0.00000 0.00000 -0.00004 -0.00004 -0.00126 D83 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D84 -3.14062 0.00000 0.00000 0.00001 0.00001 -3.14062 D85 0.00728 0.00000 0.00000 0.00002 0.00003 0.00731 D86 3.13922 0.00000 0.00000 -0.00002 -0.00002 3.13920 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 -0.00004 -0.00005 0.01584 D89 3.13794 0.00000 0.00000 -0.00007 -0.00007 3.13787 D90 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 D91 0.00599 0.00000 0.00000 -0.00002 -0.00002 0.00596 D92 -3.13158 0.00000 0.00000 0.00003 0.00003 -3.13155 D93 -3.14155 0.00000 0.00000 0.00005 0.00005 -3.14151 D94 0.00322 0.00000 0.00000 0.00006 0.00006 0.00328 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00001 3.13839 D100 0.00336 0.00000 0.00000 -0.00001 -0.00001 0.00335 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 -0.00001 -0.00001 0.02724 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00004 0.00004 -0.02206 D106 3.10876 0.00000 0.00000 -0.00001 -0.00002 3.10875 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13277 D108 -0.00194 0.00000 0.00000 -0.00003 -0.00003 -0.00196 D109 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D110 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D111 0.00225 0.00000 0.00000 0.00003 0.00003 0.00227 D112 -3.13735 0.00000 0.00000 0.00002 0.00002 -3.13733 D113 -3.14041 0.00000 0.00000 -0.00002 -0.00002 -3.14043 D114 0.00065 0.00000 0.00000 -0.00003 -0.00003 0.00063 D115 -0.00082 0.00000 0.00000 -0.00002 -0.00002 -0.00084 D116 3.14024 0.00000 0.00000 -0.00002 -0.00002 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D121 3.13175 0.00000 0.00000 -0.00003 -0.00003 3.13172 D122 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D123 -0.00874 0.00000 0.00000 -0.00004 -0.00004 -0.00877 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000896 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-4.956462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992962 7.927816 6.677415 2 9 0 -2.006686 10.812413 2.835669 3 9 0 2.412453 9.469059 0.000250 4 8 0 1.072992 8.393307 4.471574 5 7 0 1.117262 11.169924 5.084227 6 7 0 2.152384 10.906664 5.913759 7 7 0 2.698981 12.551671 4.461719 8 7 0 -0.511494 7.358168 6.486310 9 7 0 3.789910 4.281990 11.978473 10 6 0 3.071695 11.759803 5.501965 11 6 0 1.463292 12.145969 4.227291 12 6 0 -0.104765 10.396143 5.145486 13 6 0 -0.064421 9.169012 4.193634 14 6 0 -1.365227 8.319575 4.372321 15 6 0 -1.373936 7.104387 3.433681 16 6 0 -1.499498 7.859417 5.800511 17 6 0 -2.209377 7.235626 8.040636 18 6 0 -0.891071 7.007008 7.765393 19 6 0 2.997881 4.744200 11.268303 20 6 0 0.109552 6.428787 8.681401 21 6 0 -0.108566 6.398103 10.064227 22 6 0 0.832688 5.843255 10.916325 23 6 0 2.017448 5.316015 10.389532 24 6 0 2.251265 5.348900 9.010446 25 6 0 1.300532 5.902551 8.167301 26 6 0 0.062683 9.652316 2.751558 27 6 0 1.188228 9.325271 1.997411 28 6 0 1.313601 9.799429 0.701838 29 6 0 0.353391 10.600048 0.105958 30 6 0 -0.775174 10.932457 0.846928 31 6 0 -0.898961 10.457695 2.141385 32 1 0 4.043070 11.817138 5.972456 33 1 0 0.793223 12.525607 3.469462 34 1 0 0.904145 7.945935 5.320465 35 1 0 -2.219762 8.957236 4.135987 36 1 0 -2.757939 7.021986 8.945825 37 1 0 -1.011804 6.825047 10.485881 38 1 0 0.658052 5.824995 11.985868 39 1 0 3.170011 4.940517 8.605298 40 1 0 1.475370 5.924301 7.098150 41 1 0 1.961445 8.705161 2.430461 42 1 0 0.485950 10.953540 -0.909279 43 1 0 -1.558430 11.555757 0.432525 44 1 0 -0.946221 11.045081 4.901108 45 1 0 -0.209870 10.061434 6.177818 46 1 0 -0.494871 6.482309 3.614806 47 1 0 -2.270639 6.503185 3.600095 48 1 0 -1.365190 7.426797 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904351 0.000000 3 F 8.728028 5.419685 0.000000 4 O 4.649129 4.244135 4.790004 0.000000 5 N 5.472061 3.865602 5.515187 2.843749 0.000000 6 N 5.994272 5.175074 6.091300 3.092240 1.352371 7 N 7.660781 5.273742 5.430405 4.464966 2.190565 8 N 2.553176 5.243529 7.421206 2.764285 4.375862 9 N 9.348830 12.642699 13.125582 8.979871 10.105311 10 C 7.269516 5.813488 5.995914 4.048433 2.083811 11 C 6.607126 3.969349 5.092605 3.780804 1.344150 12 C 4.096478 3.020901 5.802527 2.419219 1.447701 13 C 4.035603 2.883961 4.879487 1.404520 2.488611 14 C 2.848939 2.997835 5.891281 2.441353 3.846304 15 C 3.717673 3.808864 5.631772 2.953979 5.045687 16 C 1.733227 4.215177 7.178951 2.944286 4.280181 17 C 1.717994 6.318716 9.539252 4.985215 5.940166 18 C 2.539593 6.326760 8.790472 4.077819 5.343400 19 C 8.191573 11.531619 12.232581 7.950893 9.114245 20 C 3.986056 7.607052 9.482035 4.744491 6.036019 21 C 4.704280 8.679922 10.819886 6.054311 7.005235 22 C 6.078598 9.902101 11.610461 6.935079 7.903655 23 C 6.760586 10.171770 11.195578 6.736760 7.951405 24 C 6.292516 9.279440 9.908851 5.590894 7.112347 25 C 4.975495 7.966853 8.980928 4.462514 6.106075 26 C 5.265284 2.373855 3.622803 2.358874 2.976007 27 C 6.429437 3.622395 2.346924 2.646379 3.596695 28 C 7.599799 4.074761 1.344934 4.030631 4.595883 29 C 7.843656 3.614745 2.351606 4.944304 5.068670 30 C 6.923946 2.342247 3.608235 4.795943 4.646763 31 C 5.600062 1.354588 4.065382 3.685116 3.637684 32 H 8.070288 6.888284 6.621151 4.774581 3.125411 33 H 6.765046 3.343085 4.898961 4.261268 2.133154 34 H 4.126631 4.781615 5.735816 0.974303 3.239650 35 H 2.848929 2.275503 6.230866 3.357509 4.114715 36 H 2.453864 7.229505 10.618118 6.047766 6.865458 37 H 4.432324 8.684159 11.343050 6.555737 7.251809 38 H 6.777273 10.756455 12.649592 7.951919 8.741384 39 H 7.114979 9.724504 9.753380 5.779871 7.444275 40 H 4.914985 7.361188 7.988968 3.627229 5.630336 41 H 6.571684 4.511183 2.587059 2.247831 3.718895 42 H 8.877824 4.500865 2.596602 5.987737 6.030547 43 H 7.363321 2.555112 4.506560 5.765362 5.380198 44 H 4.130588 2.333401 6.146784 3.360600 2.075351 45 H 3.542249 3.868137 6.737198 2.709179 2.045964 46 H 4.208268 4.652144 5.517085 2.616135 5.170291 47 H 3.467163 4.384458 6.609588 3.938517 5.954744 48 H 4.613208 3.474542 4.914553 3.348342 5.237544 6 7 8 9 10 6 N 0.000000 7 N 2.261247 0.000000 8 N 4.473911 6.432619 0.000000 9 N 9.129543 11.228506 7.624224 0.000000 10 C 1.320058 1.359442 5.760431 9.918602 0.000000 11 C 2.203384 1.321544 5.650308 11.284331 2.088272 12 C 2.438359 3.602059 3.345524 9.961981 3.475131 13 C 3.300378 4.376145 2.955570 9.967074 4.273073 14 C 4.630621 5.868255 2.474291 10.036487 5.726914 15 C 5.748307 6.878838 3.182257 10.375196 6.761237 16 C 4.757602 6.437145 1.302967 8.884989 6.016473 17 C 6.084824 8.072234 2.305157 7.760281 7.402887 18 C 5.281901 7.385528 1.379654 6.862022 6.589057 19 C 8.207434 10.362217 6.481975 1.159866 9.081563 20 C 5.646626 7.874044 2.463305 5.387434 6.877705 21 C 6.531875 8.782756 3.726333 4.831189 7.725031 22 C 7.239156 9.494622 4.871018 3.508684 8.326703 23 C 7.162828 9.378602 5.079476 2.595296 8.156111 24 C 6.363017 8.530608 4.247499 3.509260 7.354061 25 C 5.553850 7.739366 2.868447 4.832003 6.674461 26 C 3.992463 4.275626 4.420539 11.307899 4.589161 27 C 4.332226 4.331840 5.187366 11.481508 4.664364 28 C 5.393853 4.861154 6.538413 12.795966 5.474960 29 C 6.087770 5.318202 7.208794 13.881071 6.152325 30 C 5.851841 5.268617 6.681894 13.747000 6.095267 31 C 4.872688 4.765907 5.351222 12.525699 5.362377 32 H 2.099310 2.151382 6.394569 9.639231 1.080842 33 H 3.231546 2.148759 6.124222 12.220500 3.147850 34 H 3.267417 5.017139 1.925798 8.129035 4.390535 35 H 5.106506 6.100827 3.316507 10.930629 6.141644 36 H 6.956681 8.970095 3.347947 7.718733 8.263880 37 H 6.897534 9.102454 4.065844 5.634840 8.115799 38 H 8.057723 10.296911 5.827829 3.491340 9.115296 39 H 6.623810 8.678755 4.887598 3.492312 7.492863 40 H 5.165759 7.236713 2.525459 5.645515 6.256927 41 H 4.125099 4.411984 4.937583 10.680461 4.471871 42 H 7.023749 6.024877 8.283498 14.883544 6.959899 43 H 6.650970 5.945738 7.440709 14.656785 6.868691 44 H 3.262817 3.968674 4.036730 10.874716 4.124986 45 H 2.522773 4.196152 2.737479 9.113057 3.756315 46 H 5.645181 6.910507 3.002156 9.651512 6.643320 47 H 6.656336 7.875513 3.486521 10.576444 7.732379 48 H 6.074450 6.861006 4.184782 11.331446 6.938628 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346238 1.553545 0.000000 14 C 4.760551 2.549252 1.563832 0.000000 15 C 5.839282 3.921317 2.560280 1.535514 0.000000 16 C 5.443131 2.968050 2.521218 1.506486 2.487513 17 C 7.220911 4.774951 4.810223 3.917150 4.683932 18 C 6.668591 4.355276 4.256181 3.668868 4.359629 19 C 10.330392 8.891556 8.888622 8.909242 9.277099 20 C 7.372779 5.318698 5.261098 4.931351 5.495065 21 C 8.341373 6.338639 6.491821 6.137511 6.787056 22 C 9.212222 7.410142 7.553810 7.333961 7.902506 23 C 9.215669 7.603388 7.587418 7.527994 7.942520 24 C 8.348629 6.779635 6.569424 6.589091 6.879253 25 C 7.384472 5.594515 5.321926 5.229737 5.568155 26 C 3.218353 2.512411 1.526211 2.538109 3.003515 27 C 3.606155 3.567768 2.533168 3.629291 3.682374 28 C 4.237626 4.702535 3.806443 4.778968 4.684983 29 C 4.539508 5.064417 4.351037 5.133815 5.126114 30 C 4.232044 4.383456 3.849071 4.427608 4.658747 31 C 3.575124 3.107919 2.562984 3.125066 3.624956 32 H 3.131931 4.461798 5.200795 6.636495 7.615731 33 H 1.080473 2.854830 3.539310 4.812979 5.838449 34 H 4.375837 2.655567 1.924522 2.487696 3.075355 35 H 4.872498 2.750047 2.166487 1.092105 2.154461 36 H 8.144848 5.732962 5.869249 4.953819 5.683836 37 H 8.579525 6.488086 6.781156 6.303501 7.067014 38 H 10.039853 8.262452 8.510190 8.263334 8.882890 39 H 8.602230 7.242811 6.914079 7.064312 7.216329 40 H 6.852089 5.129044 4.619016 4.608304 4.789517 41 H 3.913555 3.807887 2.725448 3.871207 3.833235 42 H 5.362969 6.108995 5.433891 6.185461 6.093969 43 H 4.886656 5.066543 4.698357 5.102176 5.371747 44 H 2.733448 1.090363 2.190372 2.807769 4.226742 45 H 3.308974 1.090315 2.180496 2.762018 4.198745 46 H 6.023834 4.220576 2.781852 2.169538 1.092036 47 H 6.795339 4.715334 3.510886 2.171492 1.092344 48 H 5.800530 4.242383 2.824895 2.173990 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.226554 1.366000 0.000000 19 C 7.734840 6.613666 5.702160 0.000000 20 C 3.596564 2.537519 1.474672 4.227569 0.000000 21 C 4.716927 3.034760 2.503541 3.719571 1.400258 22 C 5.972902 4.411626 3.775452 2.453542 2.420880 23 C 6.316400 5.202717 4.266737 1.435430 2.792138 24 C 5.538465 4.939391 3.764804 2.453776 2.421024 25 C 4.155861 3.756673 2.486861 3.720079 1.399877 26 C 3.866653 6.243155 5.748551 10.258652 6.749546 27 C 4.882230 7.240918 6.554955 10.498119 7.364026 28 C 6.137885 8.534776 7.908982 11.833948 8.745536 29 C 6.585757 8.991453 8.551349 12.879528 9.539240 30 C 5.874198 8.214191 7.955359 12.693917 9.079909 31 C 4.527792 6.848363 6.598240 11.451203 7.747323 32 H 6.812722 8.022513 7.120233 8.897464 7.200366 33 H 5.697692 7.608886 7.193526 11.235335 8.050027 34 H 2.452637 4.194983 3.175225 7.071890 3.772136 35 H 2.120053 4.267356 4.329133 9.789964 5.699083 36 H 3.489694 1.079783 2.208810 6.611480 2.940120 37 H 4.822909 2.753539 2.729238 4.584723 2.161159 38 H 6.859485 5.077094 4.648586 2.675410 3.403662 39 H 6.179896 5.875728 4.633380 2.675774 3.403990 40 H 3.778673 4.023084 2.686541 4.593567 2.150965 41 H 4.904145 7.143482 6.283475 9.740168 6.905479 42 H 7.650940 10.059257 9.629187 13.898173 10.611137 43 H 6.517798 8.773290 8.654909 13.585705 9.854540 44 H 3.356114 5.095503 4.951082 9.787657 6.059327 45 H 2.579609 3.931070 3.509124 8.029675 4.423357 46 H 2.771824 4.805724 4.202339 8.590481 5.102801 47 H 2.697379 4.500958 4.416645 9.468514 5.611641 48 H 3.440359 5.716441 5.412460 10.249640 6.538448 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407628 1.399696 0.000000 24 C 2.789280 2.426751 1.399153 0.000000 25 C 2.414427 2.789181 2.407551 1.386115 0.000000 26 C 8.005894 9.042415 8.997958 7.904616 6.702483 27 C 8.678911 9.581121 9.337528 8.131681 7.056569 28 C 10.062102 10.964412 10.698028 9.472032 8.421340 29 C 10.818357 11.820357 11.680838 10.510299 9.378102 30 C 10.293849 11.396401 11.419477 10.343040 9.121204 31 C 8.937361 10.064355 10.147622 9.121826 7.867577 32 H 7.958933 8.392597 8.116545 7.367364 6.879040 33 H 9.047124 10.005557 10.067985 9.183328 8.135842 34 H 5.091625 5.978296 5.818192 4.709064 3.526616 35 H 6.793403 8.061471 8.385658 7.534621 6.162391 36 H 2.942656 4.262027 5.272470 5.281620 4.281404 37 H 1.084395 2.133389 3.385680 3.873439 3.402016 38 H 2.146826 1.083861 2.157617 3.408538 3.873016 39 H 3.873254 3.408645 2.157056 1.083982 2.147627 40 H 3.395726 3.872734 3.390731 2.142423 1.083571 41 H 8.239043 9.026322 8.650795 7.392204 6.418937 42 H 11.896356 12.887209 12.719682 11.529496 10.419229 43 H 11.021487 12.176215 12.282641 11.252537 9.997958 44 H 6.996704 8.149010 8.469258 7.717322 6.493191 45 H 5.341763 6.429107 6.724469 6.024030 4.851357 46 H 6.461528 7.448690 7.319078 6.159449 4.927961 47 H 6.816935 7.974545 8.117482 7.145060 5.828670 48 H 7.844071 8.946212 8.938035 7.824661 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405783 1.385299 0.000000 29 C 2.825227 2.428910 1.384943 0.000000 30 C 2.443027 2.785966 2.380711 1.390392 0.000000 31 C 1.394886 2.378965 2.720486 2.394079 1.384320 32 H 5.559148 5.491858 6.269017 7.036394 7.090076 33 H 3.050390 3.544730 3.919513 3.900562 3.446111 34 H 3.196729 3.609149 4.993476 5.876966 5.634887 35 H 2.758502 4.040217 4.998732 5.055797 4.099542 36 H 7.296813 8.316118 9.604944 10.031259 9.209521 37 H 8.304680 9.118408 10.487228 11.129114 10.480277 38 H 10.013757 10.597278 11.981453 12.807272 12.337597 39 H 8.131593 8.174209 9.461499 10.592564 10.566936 40 H 5.898020 6.137310 7.480347 8.486000 8.320117 41 H 2.146044 1.081634 2.145988 3.402903 3.867494 42 H 3.908205 3.404894 2.147714 1.083160 2.162208 43 H 3.410134 3.868859 3.377244 2.162194 1.083385 44 H 2.752862 3.993128 4.928723 4.988036 4.059349 45 H 3.461347 4.469051 5.689988 6.121670 5.431081 46 H 3.332418 3.678481 4.770664 5.476070 5.248193 47 H 4.010166 4.743051 5.666736 5.989893 5.425385 48 H 2.668783 3.205988 3.956709 4.270875 3.875457 31 32 33 34 35 31 C 0.000000 32 H 6.399130 0.000000 33 H 2.983879 4.162742 0.000000 34 H 4.434713 5.026346 4.940841 0.000000 35 H 2.823885 7.125639 4.717585 3.490632 0.000000 36 H 7.846037 8.836749 8.537632 5.235244 5.212425 37 H 9.101619 8.416871 9.218711 5.622168 6.806360 38 H 10.990907 9.139215 10.837235 6.999039 8.928235 39 H 9.422205 7.414985 9.463590 4.995680 8.072076 40 H 7.124508 6.525779 7.563725 2.751993 5.623797 41 H 3.367026 5.153959 4.127962 3.169610 4.522704 42 H 3.386797 7.794690 4.662530 6.930388 6.063070 43 H 2.135613 7.882637 3.961549 6.556451 4.572232 44 H 2.821936 5.161094 2.695781 3.633789 2.562502 45 H 4.113959 4.605667 3.796517 2.539964 3.070504 46 H 4.258868 7.389982 6.180758 2.647399 3.061395 47 H 4.432549 8.586567 6.758246 3.888503 2.512396 48 H 3.076618 7.833110 5.641066 3.742512 2.473993 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726906 2.457333 0.000000 39 H 6.291983 4.957381 4.303545 0.000000 40 H 4.747601 4.298150 4.956578 2.472071 0.000000 41 H 8.219223 8.790041 10.064790 7.332242 5.454976 42 H 11.095180 12.212182 13.878632 11.570990 9.507424 43 H 9.719578 11.124225 13.085648 11.528824 9.238387 44 H 5.985596 7.000191 8.945212 8.241972 6.075647 45 H 4.836607 5.447633 7.241143 6.598488 4.561021 46 H 5.816570 6.899011 8.475611 6.380712 4.040657 47 H 5.392907 7.007303 8.908331 7.556100 5.157914 48 H 6.714245 8.125796 9.936697 8.085682 5.700171 41 42 43 44 45 41 H 0.000000 42 H 4.287909 0.000000 43 H 4.950472 2.518451 0.000000 44 H 4.475918 5.984989 4.539144 0.000000 45 H 4.538366 7.176835 6.087694 1.771938 0.000000 46 H 3.518129 6.435935 6.082594 4.762056 4.411394 47 H 4.911953 6.909335 6.005767 4.906683 4.853098 48 H 3.564035 5.172096 4.573596 4.424099 4.756348 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774656 1.771150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319021 0.0729735 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772547160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347981976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000011 -0.000048 0.000083 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.00D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 0.000001105 0.000001027 2 9 0.000001123 0.000000822 0.000000473 3 9 -0.000001147 0.000000398 -0.000001056 4 8 -0.000007436 -0.000004556 0.000009570 5 7 0.000001892 0.000000851 0.000000522 6 7 -0.000002083 0.000000676 -0.000003505 7 7 0.000007478 -0.000001000 0.000005145 8 7 -0.000000493 -0.000000401 0.000001628 9 7 0.000004157 -0.000006145 -0.000001276 10 6 0.000005256 -0.000001197 -0.000002161 11 6 -0.000003461 -0.000002460 -0.000002725 12 6 0.000004312 -0.000001117 0.000008458 13 6 -0.000000232 -0.000000281 -0.000003649 14 6 -0.000002197 0.000002695 0.000001248 15 6 -0.000001672 0.000000001 -0.000001834 16 6 -0.000000535 0.000002228 -0.000002322 17 6 0.000004942 0.000000139 -0.000002012 18 6 -0.000000950 -0.000000167 -0.000000187 19 6 -0.000008766 0.000001679 -0.000003247 20 6 0.000001405 0.000001878 -0.000000284 21 6 -0.000000226 -0.000004057 -0.000001265 22 6 0.000000694 0.000002394 0.000000853 23 6 0.000006704 -0.000003181 0.000000807 24 6 -0.000001086 -0.000004415 -0.000000955 25 6 -0.000003876 0.000000471 -0.000001139 26 6 -0.000005544 0.000000254 -0.000002694 27 6 -0.000002885 0.000000290 0.000002778 28 6 0.000001533 -0.000000790 -0.000002179 29 6 -0.000001307 0.000000444 -0.000000148 30 6 -0.000003685 0.000000105 0.000005717 31 6 0.000004319 0.000006260 -0.000001954 32 1 0.000002329 -0.000002295 -0.000000283 33 1 -0.000000350 -0.000000941 -0.000000956 34 1 0.000003977 0.000001227 -0.000002335 35 1 0.000002039 0.000003585 0.000001958 36 1 0.000001769 0.000002900 0.000000372 37 1 0.000001804 0.000000821 -0.000000429 38 1 0.000001263 -0.000002554 -0.000000807 39 1 -0.000001007 -0.000001591 -0.000000954 40 1 -0.000001726 -0.000001067 0.000001128 41 1 -0.000000762 -0.000000988 -0.000002298 42 1 -0.000001008 0.000000432 -0.000000750 43 1 0.000000870 0.000001956 0.000001101 44 1 0.000002220 0.000000644 0.000000011 45 1 -0.000000741 0.000002144 -0.000001622 46 1 -0.000002226 -0.000000255 -0.000000069 47 1 -0.000001747 0.000001695 0.000000065 48 1 -0.000001955 0.000001363 0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009570 RMS 0.000002752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007202 RMS 0.000001640 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= 3.32D-09 DEPred=-4.96D-11 R=-6.71D+01 Trust test=-6.71D+01 RLast= 5.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00024 0.00148 0.00202 Eigenvalues --- 0.00348 0.00510 0.00692 0.00730 0.00820 Eigenvalues --- 0.01075 0.01247 0.01529 0.01555 0.01619 Eigenvalues --- 0.01768 0.01814 0.01869 0.01969 0.02069 Eigenvalues --- 0.02100 0.02144 0.02171 0.02202 0.02238 Eigenvalues --- 0.02274 0.02323 0.02389 0.02506 0.02599 Eigenvalues --- 0.02658 0.02724 0.03069 0.03309 0.03781 Eigenvalues --- 0.04241 0.04349 0.04490 0.05024 0.05034 Eigenvalues --- 0.05222 0.05434 0.05786 0.06133 0.06301 Eigenvalues --- 0.06771 0.06968 0.07894 0.07939 0.09958 Eigenvalues --- 0.10540 0.10694 0.12013 0.12614 0.12854 Eigenvalues --- 0.13631 0.14273 0.14623 0.14853 0.15170 Eigenvalues --- 0.15224 0.15261 0.15807 0.15867 0.15989 Eigenvalues --- 0.16599 0.16919 0.17429 0.17753 0.18130 Eigenvalues --- 0.19094 0.19781 0.20831 0.21223 0.21499 Eigenvalues --- 0.21917 0.22309 0.22793 0.22852 0.23611 Eigenvalues --- 0.23918 0.24159 0.24522 0.25090 0.25924 Eigenvalues --- 0.26129 0.26975 0.27688 0.28400 0.29282 Eigenvalues --- 0.29925 0.30535 0.31209 0.31989 0.32624 Eigenvalues --- 0.33382 0.33756 0.33826 0.34136 0.34542 Eigenvalues --- 0.34829 0.34896 0.35172 0.35400 0.35480 Eigenvalues --- 0.35546 0.35571 0.35647 0.36003 0.36179 Eigenvalues --- 0.36287 0.36683 0.36913 0.37931 0.38176 Eigenvalues --- 0.40484 0.40886 0.42154 0.42567 0.43251 Eigenvalues --- 0.43865 0.44136 0.44791 0.45281 0.46581 Eigenvalues --- 0.47292 0.47757 0.48251 0.49267 0.50322 Eigenvalues --- 0.50753 0.52410 0.53453 0.54605 0.56949 Eigenvalues --- 0.58751 0.62367 1.23894 Eigenvalue 1 is 8.60D-10 Eigenvector: D18 D19 D17 D12 D13 1 -0.38126 -0.32934 -0.28691 0.22321 0.21863 D9 D76 D55 D58 D56 1 -0.18774 0.16700 0.15272 0.13542 0.13336 Eigenvalue 2 is 5.22D-06 Eigenvector: D67 D65 D63 D73 D75 1 0.32436 0.30226 0.29608 -0.25591 -0.22927 D74 D68 D76 D66 D64 1 -0.21784 0.19354 -0.19119 0.17145 0.16526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-1.47372563D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00986 0.94311 0.06301 -0.03710 0.02111 Iteration 1 RMS(Cart)= 0.00015018 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 -0.00002 -0.00003 3.24651 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65416 0.00000 -0.00001 0.00000 0.00000 2.65416 R6 1.84117 0.00000 -0.00001 0.00000 0.00000 1.84116 R7 2.55561 0.00000 -0.00001 0.00002 0.00000 2.55561 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00001 0.00001 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 -0.00001 -0.00001 -0.00001 2.56896 R12 2.49736 0.00001 0.00001 0.00000 0.00002 2.49737 R13 2.46225 0.00000 0.00001 0.00001 0.00002 2.46227 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00001 2.19184 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00002 2.93579 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06049 R20 2.06040 0.00000 -0.00001 0.00001 0.00000 2.06040 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00001 -0.00001 0.00000 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00002 2.84683 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 -0.00001 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 -0.00002 -0.00002 2.64608 R34 2.64539 0.00000 -0.00001 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 -0.00001 2.04819 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00001 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 -0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 -0.00001 1.56334 A2 1.86050 0.00001 0.00004 0.00002 0.00006 1.86056 A3 1.91279 0.00000 0.00000 -0.00001 0.00000 1.91279 A4 2.11308 0.00000 0.00000 -0.00002 -0.00002 2.11306 A5 2.25544 0.00000 0.00000 0.00002 0.00002 2.25546 A6 1.78840 0.00000 0.00001 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95763 A9 2.00891 0.00000 -0.00001 0.00001 0.00000 2.00891 A10 2.12278 0.00000 0.00000 -0.00001 -0.00001 2.12277 A11 2.15148 0.00000 0.00001 0.00001 0.00001 2.15149 A12 1.92894 0.00000 -0.00001 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 -0.00002 -0.00003 2.14435 A14 2.20984 0.00000 0.00002 0.00002 0.00003 2.20987 A15 1.95448 0.00000 0.00001 0.00001 0.00001 1.95450 A16 1.90057 0.00000 -0.00001 -0.00001 -0.00002 1.90055 A17 1.86034 0.00000 0.00002 -0.00002 0.00000 1.86034 A18 1.93139 0.00000 -0.00002 0.00002 0.00001 1.93140 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 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3.13173 D122 0.00072 0.00000 -0.00002 -0.00002 -0.00004 0.00069 D123 -0.00877 0.00000 0.00004 -0.00002 0.00002 -0.00875 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000776 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-2.919703D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927780 6.677426 2 9 0 -2.006644 10.812479 2.835613 3 9 0 2.412459 9.468872 0.000253 4 8 0 1.073009 8.393394 4.471667 5 7 0 1.117156 11.170072 5.084230 6 7 0 2.152229 10.906927 5.913863 7 7 0 2.698876 12.551831 4.461732 8 7 0 -0.511420 7.358189 6.486314 9 7 0 3.789827 4.281579 11.978377 10 6 0 3.071538 11.760072 5.502071 11 6 0 1.463219 12.146047 4.227227 12 6 0 -0.104833 10.396222 5.145477 13 6 0 -0.064415 9.169056 4.193658 14 6 0 -1.365203 8.319600 4.372343 15 6 0 -1.373916 7.104435 3.433676 16 6 0 -1.499447 7.859429 5.800522 17 6 0 -2.209303 7.235610 8.040626 18 6 0 -0.890998 7.007009 7.765394 19 6 0 2.997808 4.743931 11.268281 20 6 0 0.109617 6.428790 8.681413 21 6 0 -0.108435 6.398244 10.064240 22 6 0 0.832785 5.843343 10.916343 23 6 0 2.017449 5.315898 10.389538 24 6 0 2.251215 5.348675 9.010438 25 6 0 1.300510 5.902388 8.167302 26 6 0 0.062683 9.652310 2.751557 27 6 0 1.188216 9.325192 1.997418 28 6 0 1.313613 9.799298 0.701827 29 6 0 0.353426 10.599923 0.105918 30 6 0 -0.775130 10.932393 0.846872 31 6 0 -0.898923 10.457707 2.141352 32 1 0 4.042874 11.817467 5.972631 33 1 0 0.793180 12.525558 3.469304 34 1 0 0.904207 7.946046 5.320577 35 1 0 -2.219718 8.957291 4.136027 36 1 0 -2.757839 7.021993 8.945833 37 1 0 -1.011600 6.825338 10.485895 38 1 0 0.658186 5.825148 11.985891 39 1 0 3.169895 4.940157 8.605285 40 1 0 1.475299 5.924053 7.098142 41 1 0 1.961407 8.705052 2.430474 42 1 0 0.485985 10.953347 -0.909345 43 1 0 -1.558368 11.555694 0.432439 44 1 0 -0.946307 11.045128 4.901057 45 1 0 -0.209958 10.061560 6.177821 46 1 0 -0.494897 6.482304 3.614823 47 1 0 -2.270662 6.503274 3.600015 48 1 0 -1.365103 7.426904 2.390122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904461 0.000000 3 F 8.727980 5.419688 0.000000 4 O 4.649073 4.244161 4.790024 0.000000 5 N 5.472056 3.865524 5.515317 2.843787 0.000000 6 N 5.994233 5.175014 6.091511 3.092328 1.352373 7 N 7.660783 5.273663 5.430605 4.464991 2.190570 8 N 2.553186 5.243608 7.421122 2.764212 4.375906 9 N 9.348818 12.642858 13.125571 8.979911 10.105630 10 C 7.269489 5.813420 5.996164 4.048502 2.083818 11 C 6.607144 3.969249 5.092703 3.780796 1.344151 12 C 4.096471 3.020865 5.802591 2.419225 1.447706 13 C 4.035587 2.883987 4.879492 1.404519 2.488633 14 C 2.848924 2.997903 5.891241 2.441349 3.846307 15 C 3.717655 3.808886 5.631660 2.954028 5.045709 16 C 1.733225 4.215262 7.178888 2.944232 4.280192 17 C 1.717980 6.318799 9.539169 4.985128 5.940168 18 C 2.539593 6.326848 8.790394 4.077747 5.343447 19 C 8.191555 11.531769 12.232586 7.950937 9.114529 20 C 3.986053 7.607145 9.481968 4.744444 6.036109 21 C 4.704274 8.679960 10.819774 6.054197 7.005207 22 C 6.078590 9.902165 11.610377 6.935007 7.903699 23 C 6.760578 10.171898 11.195556 6.736775 7.951614 24 C 6.292503 9.279600 9.908858 5.590968 7.112655 25 C 4.975481 7.967004 8.980920 4.462576 6.106345 26 C 5.265274 2.373852 3.622813 2.358899 2.976051 27 C 6.429390 3.622392 2.346931 2.646399 3.596810 28 C 7.599771 4.074762 1.344935 4.030652 4.595985 29 C 7.843663 3.614740 2.351607 4.944324 5.068723 30 C 6.923989 2.342242 3.608238 4.795965 4.646768 31 C 5.600115 1.354587 4.065385 3.685142 3.637660 32 H 8.070235 6.888219 6.621439 4.774649 3.125412 33 H 6.765065 3.342936 4.898950 4.261199 2.133141 34 H 4.126610 4.781687 5.735823 0.974300 3.239684 35 H 2.848935 2.275565 6.230843 3.357482 4.114635 36 H 2.453850 7.229582 10.618032 6.047668 6.865430 37 H 4.432314 8.684136 11.342890 6.555557 7.251642 38 H 6.777269 10.756503 12.649495 7.951825 8.741384 39 H 7.114965 9.724702 9.753438 5.780015 7.444690 40 H 4.914960 7.361371 7.988995 3.627375 5.630704 41 H 6.571607 4.511187 2.587054 2.247855 3.719073 42 H 8.877831 4.500862 2.596601 5.987759 6.030613 43 H 7.363392 2.555107 4.506559 5.765384 5.380176 44 H 4.130610 2.333345 6.146850 3.360610 2.075342 45 H 3.542239 3.868115 6.737262 2.709196 2.045965 46 H 4.208208 4.652199 5.517013 2.616252 5.170401 47 H 3.467177 4.384434 6.609439 3.938587 5.954764 48 H 4.613200 3.474501 4.914375 3.348331 5.237475 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473954 6.432639 0.000000 9 N 9.129911 11.228855 7.624238 0.000000 10 C 1.320059 1.359435 5.760459 9.918988 0.000000 11 C 2.203383 1.321553 5.650332 11.284648 2.088275 12 C 2.438353 3.602074 3.345564 9.962216 3.475137 13 C 3.300426 4.376163 2.955558 9.967169 4.273114 14 C 4.630645 5.868262 2.474294 10.036519 5.726936 15 C 5.748389 6.878856 3.182277 10.375195 6.761307 16 C 4.757607 6.437150 1.302977 8.885005 6.016476 17 C 6.084789 8.072231 2.305150 7.760267 7.402857 18 C 5.281928 7.385556 1.379657 6.862020 6.589076 19 C 8.207759 10.362518 6.481993 1.159870 9.081897 20 C 5.646707 7.874109 2.463316 5.387433 6.877772 21 C 6.531803 8.782695 3.726318 4.831215 7.724948 22 C 7.239173 9.494636 4.871017 3.508720 8.326706 23 C 7.163060 9.378803 5.079497 2.595293 8.156336 24 C 6.363391 8.530919 4.247529 3.509228 7.354426 25 C 5.554172 7.739623 2.868478 4.831978 6.674763 26 C 3.992549 4.275679 4.420520 11.307986 4.589247 27 C 4.332407 4.331990 5.187297 11.481548 4.664561 28 C 5.394019 4.861305 6.538353 12.795993 5.475151 29 C 6.087871 5.318289 7.208762 13.881124 6.152442 30 C 5.851879 5.268635 6.681900 13.747093 6.095309 31 C 4.872696 4.765887 5.351249 12.525813 5.362382 32 H 2.099304 2.151381 6.394578 9.639638 1.080841 33 H 3.231541 2.148786 6.124217 12.220778 3.147861 34 H 3.267470 5.017141 1.925752 8.129048 4.390564 35 H 5.106438 6.100768 3.316513 10.930662 6.141583 36 H 6.956603 8.970061 3.347933 7.718687 8.263808 37 H 6.897294 9.102247 4.065804 5.634884 8.115548 38 H 8.057677 10.296875 5.827824 3.491395 9.115235 39 H 6.624329 8.679198 4.887638 3.492247 7.493387 40 H 5.166216 7.237074 2.525497 5.645481 6.257359 41 H 4.125368 4.412208 4.937484 10.680481 4.472163 42 H 7.023866 6.024991 8.283463 14.883590 6.960039 43 H 6.650973 5.945723 7.440736 14.656897 6.868695 44 H 3.262791 3.968692 4.036791 10.874972 4.124977 45 H 2.522746 4.196156 2.737565 9.113336 3.756300 46 H 5.645366 6.910615 3.002151 9.651481 6.643493 47 H 6.656427 7.875526 3.486622 10.576502 7.732453 48 H 6.074450 6.860931 4.184768 11.331416 6.938613 11 12 13 14 15 11 C 0.000000 12 C 2.522668 0.000000 13 C 3.346231 1.553553 0.000000 14 C 4.760538 2.549240 1.563826 0.000000 15 C 5.839255 3.921313 2.560279 1.535512 0.000000 16 C 5.443137 2.968055 2.521200 1.506478 2.487515 17 C 7.220929 4.774950 4.810190 3.917122 4.683916 18 C 6.668634 4.355317 4.256171 3.668864 4.359642 19 C 10.330670 8.891766 8.888714 8.909279 9.277122 20 C 7.372858 5.318773 5.261111 4.931363 5.495098 21 C 8.341347 6.338618 6.491770 6.137489 6.787085 22 C 9.212264 7.410178 7.553796 7.333959 7.902543 23 C 9.215866 7.603548 7.587484 7.528028 7.942558 24 C 8.348911 6.779869 6.569538 6.589143 6.879284 25 C 7.384710 5.594726 5.322028 5.229785 5.568185 26 C 3.218357 2.512432 1.526218 2.538093 3.003460 27 C 3.606230 3.567821 2.533166 3.629246 3.682271 28 C 4.237695 4.702588 3.806449 4.778938 4.684880 29 C 4.539529 5.064449 4.351045 5.133803 5.126024 30 C 4.232016 4.383467 3.849085 4.427619 4.658687 31 C 3.575063 3.107913 2.563003 3.125097 3.624935 32 H 3.131936 4.461793 5.200832 6.636512 7.615812 33 H 1.080476 2.854830 3.539246 4.812918 5.838335 34 H 4.375833 2.655594 1.924558 2.487752 3.075475 35 H 4.872423 2.749955 2.166448 1.092104 2.154472 36 H 8.144845 5.732937 5.869206 4.953790 5.683829 37 H 8.579371 6.487951 6.781034 6.303442 7.067033 38 H 10.039856 8.262456 8.510157 8.263323 8.882927 39 H 8.602615 7.243118 6.914246 7.064386 7.216360 40 H 6.852409 5.129329 4.619176 4.608371 4.789534 41 H 3.913688 3.807970 2.725448 3.871144 3.833114 42 H 5.363011 6.109036 5.433901 6.185446 6.093865 43 H 4.886606 5.066544 4.698373 5.102201 5.371699 44 H 2.733474 1.090366 2.190386 2.807759 4.226714 45 H 3.308991 1.090314 2.180516 2.762023 4.198776 46 H 6.023889 4.220640 2.781906 2.169545 1.092033 47 H 6.795303 4.715327 3.510888 2.171494 1.092344 48 H 5.800402 4.242300 2.824823 2.173961 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431278 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734858 6.613640 5.702153 0.000000 20 C 3.596574 2.537510 1.474672 4.227563 0.000000 21 C 4.716913 3.034772 2.503536 3.719572 1.400247 22 C 5.972900 4.411628 3.775451 2.453547 2.420875 23 C 6.316421 5.202703 4.266738 1.435423 2.792140 24 C 5.538494 4.939361 3.764799 2.453767 2.421023 25 C 4.155889 3.756636 2.486850 3.720069 1.399870 26 C 3.866634 6.243125 5.748538 10.258739 6.749553 27 C 4.882170 7.240846 6.554895 10.498165 7.363987 28 C 6.137841 8.534718 7.908930 11.833985 8.745497 29 C 6.585739 8.991428 8.551327 12.879587 9.539230 30 C 5.874214 8.214205 7.955377 12.694010 9.079937 31 C 4.527825 6.848389 6.598275 11.451313 7.747368 32 H 6.812710 8.022452 7.120225 8.897808 7.200407 33 H 5.697673 7.608905 7.193555 11.235576 8.050088 34 H 2.452631 4.194918 3.175167 7.071909 3.772090 35 H 2.120056 4.267340 4.329134 9.789997 5.699092 36 H 3.489675 1.079779 2.208791 6.611415 2.940087 37 H 4.822869 2.753571 2.729226 4.584729 2.161142 38 H 6.859480 5.077107 4.648587 2.675412 3.403658 39 H 6.179936 5.875689 4.633374 2.675755 3.403987 40 H 3.778705 4.023028 2.686518 4.593559 2.150952 41 H 4.904060 7.143381 6.283386 9.740197 6.905413 42 H 7.650921 10.059232 9.629163 13.898226 10.611122 43 H 6.517834 8.773332 8.654950 13.585814 9.854587 44 H 3.356140 5.095535 4.951150 9.787884 6.059426 45 H 2.579635 3.931084 3.509200 8.029927 4.423473 46 H 2.771800 4.805662 4.202315 8.590480 5.102806 47 H 2.697436 4.501012 4.416741 9.468599 5.611762 48 H 3.440342 5.716421 5.412452 10.249636 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407628 1.399697 0.000000 24 C 2.789273 2.426750 1.399156 0.000000 25 C 2.414409 2.789172 2.407552 1.386116 0.000000 26 C 8.005845 9.042401 8.998018 7.904716 6.702568 27 C 8.678821 9.581066 9.337544 8.131734 7.056604 28 C 10.062016 10.964357 10.698038 9.472073 8.421366 29 C 10.818299 11.820327 11.680870 10.510361 9.378151 30 C 10.293827 11.396406 11.419544 10.343137 9.121290 31 C 8.937352 10.064374 10.147709 9.121947 7.867687 32 H 7.958808 8.392564 8.116762 7.367740 6.879339 33 H 9.047103 10.005597 10.068152 9.183556 8.136028 34 H 5.091510 5.978216 5.818192 4.709124 3.526676 35 H 6.793376 8.061460 8.385686 7.534669 6.162436 36 H 2.942659 4.262008 5.272421 5.281552 4.281334 37 H 1.084394 2.133391 3.385681 3.873432 3.401994 38 H 2.146832 1.083858 2.157609 3.408532 3.873005 39 H 3.873244 3.408639 2.157052 1.083978 2.147631 40 H 3.395704 3.872725 3.390732 2.142425 1.083570 41 H 8.238931 9.026247 8.650792 7.392238 6.418949 42 H 11.896297 12.887177 12.719708 11.529549 10.419269 43 H 11.021488 12.176240 12.282725 11.252648 9.998058 44 H 6.996715 8.149074 8.469436 7.717560 6.493405 45 H 5.341764 6.429173 6.724672 6.024316 4.851624 46 H 6.461532 7.448705 7.319095 6.159457 4.927966 47 H 6.817071 7.974682 8.117596 7.145149 5.828759 48 H 7.844070 8.946218 8.938045 7.824665 6.542587 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405790 1.385301 0.000000 29 C 2.825227 2.428907 1.384943 0.000000 30 C 2.443025 2.785961 2.380712 1.390391 0.000000 31 C 1.394884 2.378961 2.720487 2.394075 1.384316 32 H 5.559240 5.492070 6.269231 7.036531 7.090130 33 H 3.050302 3.544693 3.919474 3.900490 3.446001 34 H 3.196773 3.609167 4.993496 5.876996 5.634933 35 H 2.758471 4.040174 4.998713 5.055797 4.099561 36 H 7.296778 8.316041 9.604883 10.031234 9.209535 37 H 8.304567 9.118262 10.487090 11.129004 10.480200 38 H 10.013726 10.597208 11.981384 12.807229 12.337589 39 H 8.131745 8.174319 9.461590 10.592672 10.567076 40 H 5.898151 6.137389 7.480409 8.486080 8.320233 41 H 2.146053 1.081635 2.145981 3.402896 3.867490 42 H 3.908208 3.404893 2.147713 1.083162 2.162210 43 H 3.410130 3.868853 3.377243 2.162191 1.083383 44 H 2.752880 3.993179 4.928779 4.988073 4.059363 45 H 3.461373 4.469104 5.690041 6.121703 5.431095 46 H 3.332426 3.678434 4.770609 5.476025 5.248178 47 H 4.010088 4.742928 5.666595 5.989748 5.425265 48 H 2.668640 3.205799 3.956528 4.270712 3.875325 31 32 33 34 35 31 C 0.000000 32 H 6.399141 0.000000 33 H 2.983735 4.162758 0.000000 34 H 4.434770 5.026362 4.940796 0.000000 35 H 2.823911 7.125573 4.717478 3.490656 0.000000 36 H 7.846060 8.836640 8.537642 5.235164 5.212407 37 H 9.101549 8.416569 9.218585 5.621994 6.806291 38 H 10.990911 9.139108 10.837249 6.998939 8.928215 39 H 9.422371 7.415549 9.463900 4.995801 8.072148 40 H 7.124655 6.526221 7.563969 2.752152 5.623861 41 H 3.367028 5.154271 4.127977 3.169614 4.522647 42 H 3.386796 7.794855 4.662487 6.930418 6.063073 43 H 2.135610 7.882650 3.961434 6.556502 4.572269 44 H 2.821928 5.161076 2.695812 3.633827 2.562403 45 H 4.113962 4.605637 3.796530 2.540006 3.070419 46 H 4.258894 7.390169 6.180715 2.647570 3.061408 47 H 4.432483 8.586658 6.758115 3.888665 2.512390 48 H 3.076521 7.833112 5.640842 3.742571 2.473992 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457347 0.000000 39 H 6.291904 4.957369 4.303533 0.000000 40 H 4.747514 4.298122 4.956566 2.472082 0.000000 41 H 8.219116 8.789875 10.064701 7.332337 5.455032 42 H 11.095156 12.212073 13.878588 11.571086 9.507492 43 H 9.719622 11.124173 13.085661 11.528973 9.238513 44 H 5.985606 7.000094 8.945248 8.242275 6.075917 45 H 4.836585 5.447501 7.241169 6.598845 4.561365 46 H 5.816514 6.899006 8.475626 6.380723 4.040647 47 H 5.392975 7.007446 8.908474 7.556171 5.157965 48 H 6.714240 8.125785 9.936705 8.085689 5.700166 41 42 43 44 45 41 H 0.000000 42 H 4.287901 0.000000 43 H 4.950466 2.518449 0.000000 44 H 4.475995 5.985036 4.539146 0.000000 45 H 4.538452 7.176876 6.087698 1.771932 0.000000 46 H 3.518056 6.435873 6.082584 4.762093 4.411488 47 H 4.911828 6.909167 6.005652 4.906634 4.853142 48 H 3.563840 5.171926 4.573487 4.423994 4.756305 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774660 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319005 0.0729716 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4699757216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4275193401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000028 0.000033 -0.000074 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3648 3469. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000363 0.000003783 -0.000002826 2 9 0.000000293 0.000001071 0.000001538 3 9 -0.000002956 0.000000059 0.000000141 4 8 0.000000668 0.000000662 -0.000001805 5 7 0.000007907 -0.000004994 0.000001839 6 7 -0.000002572 0.000000431 -0.000003010 7 7 -0.000000887 -0.000000924 -0.000003046 8 7 -0.000009529 0.000001044 0.000000563 9 7 -0.000004276 -0.000001976 -0.000005607 10 6 0.000002478 -0.000005767 0.000000580 11 6 -0.000001958 -0.000001748 0.000001144 12 6 0.000002609 0.000005812 0.000002818 13 6 -0.000001075 0.000000781 0.000003067 14 6 0.000001528 0.000005115 0.000000857 15 6 -0.000005426 0.000003384 -0.000001897 16 6 0.000004337 -0.000002961 0.000003044 17 6 0.000002977 -0.000001335 0.000007522 18 6 0.000002119 0.000003843 -0.000003853 19 6 0.000004951 -0.000002310 0.000003237 20 6 -0.000000518 0.000002708 -0.000006607 21 6 -0.000003342 -0.000002076 0.000008085 22 6 0.000001732 -0.000002426 -0.000001141 23 6 0.000000708 -0.000001761 -0.000003615 24 6 -0.000003892 -0.000002597 0.000001882 25 6 0.000003458 -0.000001508 -0.000004496 26 6 0.000005177 -0.000000944 0.000000614 27 6 -0.000001499 0.000000126 0.000001153 28 6 0.000000680 -0.000000831 -0.000000679 29 6 -0.000001125 -0.000000290 -0.000003904 30 6 -0.000001022 0.000001871 0.000003801 31 6 0.000000402 0.000002267 0.000001173 32 1 0.000003372 -0.000000645 0.000000026 33 1 0.000003163 0.000001485 -0.000000209 34 1 -0.000003344 0.000001982 -0.000002072 35 1 -0.000002305 0.000001100 0.000001331 36 1 -0.000000457 0.000000670 0.000001956 37 1 0.000000984 0.000000502 0.000000619 38 1 0.000000154 -0.000000648 0.000001028 39 1 0.000000467 -0.000002936 -0.000002956 40 1 -0.000000931 -0.000001517 0.000000025 41 1 -0.000001373 0.000000134 -0.000000710 42 1 -0.000000994 0.000001042 0.000001038 43 1 -0.000000167 0.000002535 0.000000867 44 1 0.000003077 -0.000002372 -0.000000217 45 1 0.000000324 0.000000109 -0.000001936 46 1 -0.000000042 -0.000000086 0.000000277 47 1 -0.000001637 0.000001715 0.000000702 48 1 -0.000001877 -0.000001579 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009529 RMS 0.000002740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008692 RMS 0.000001572 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -1.79D-09 DEPred=-2.92D-09 R= 6.11D-01 Trust test= 6.11D-01 RLast= 6.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00027 0.00168 0.00224 Eigenvalues --- 0.00422 0.00579 0.00813 0.00858 0.00905 Eigenvalues --- 0.01001 0.01322 0.01479 0.01557 0.01597 Eigenvalues --- 0.01750 0.01827 0.01869 0.01938 0.02094 Eigenvalues --- 0.02127 0.02158 0.02196 0.02204 0.02252 Eigenvalues --- 0.02292 0.02315 0.02390 0.02508 0.02611 Eigenvalues --- 0.02671 0.02821 0.02945 0.03510 0.04022 Eigenvalues --- 0.04127 0.04326 0.04571 0.04901 0.05194 Eigenvalues --- 0.05360 0.05512 0.05690 0.05972 0.06632 Eigenvalues --- 0.07053 0.07122 0.07765 0.08222 0.09600 Eigenvalues --- 0.10493 0.10904 0.12265 0.12803 0.12898 Eigenvalues --- 0.13481 0.13844 0.14062 0.14723 0.15074 Eigenvalues --- 0.15128 0.15344 0.15519 0.15850 0.15960 Eigenvalues --- 0.16260 0.16709 0.17201 0.17800 0.18523 Eigenvalues --- 0.19352 0.19868 0.20780 0.21260 0.21514 Eigenvalues --- 0.22179 0.22312 0.22329 0.23190 0.23414 Eigenvalues --- 0.23913 0.24174 0.24584 0.25406 0.25842 Eigenvalues --- 0.25847 0.27106 0.28131 0.28482 0.29126 Eigenvalues --- 0.29761 0.30247 0.31019 0.31784 0.32397 Eigenvalues --- 0.33186 0.33523 0.33819 0.34245 0.34483 Eigenvalues --- 0.34859 0.34949 0.35262 0.35405 0.35475 Eigenvalues --- 0.35554 0.35598 0.35695 0.36043 0.36142 Eigenvalues --- 0.36385 0.36592 0.36997 0.37843 0.38384 Eigenvalues --- 0.40085 0.40849 0.41998 0.42914 0.43483 Eigenvalues --- 0.43827 0.44111 0.44639 0.45232 0.46038 Eigenvalues --- 0.47343 0.47431 0.48166 0.49282 0.49792 Eigenvalues --- 0.50133 0.51567 0.53377 0.54701 0.57142 Eigenvalues --- 0.58801 0.62526 1.24329 Eigenvalue 1 is 2.15D-09 Eigenvector: D19 D18 D17 D12 D32 1 -0.28347 -0.28330 -0.23633 0.21694 -0.20373 D76 D31 D38 D9 D30 1 0.18782 -0.17743 -0.17556 -0.17226 -0.17017 Eigenvalue 2 is 2.54D-05 Eigenvector: D63 D65 D73 D67 D75 1 0.32371 0.30604 -0.30301 0.29376 -0.25766 D74 D76 D64 D66 D68 1 -0.24927 -0.20392 0.20000 0.18234 0.17005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.16645353D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.05886 -0.02617 0.80276 0.07946 0.20281 Iteration 1 RMS(Cart)= 0.00011452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24651 0.00001 0.00003 0.00000 0.00002 3.24654 R3 2.55980 0.00000 0.00000 -0.00001 0.00000 2.55979 R4 2.54156 0.00000 0.00000 0.00001 0.00001 2.54157 R5 2.65416 0.00000 0.00000 0.00001 0.00000 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55561 0.00000 -0.00002 0.00000 -0.00001 2.55560 R8 2.54008 0.00000 0.00000 -0.00001 -0.00001 2.54007 R9 2.73577 0.00000 -0.00001 0.00002 0.00000 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00001 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00001 0.00000 2.49738 R13 2.46227 -0.00001 -0.00001 0.00000 -0.00001 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19184 -0.00001 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 -0.00001 0.00000 -0.00001 2.06048 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90170 0.00000 0.00001 -0.00002 0.00000 2.90169 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64608 0.00001 0.00002 0.00000 0.00002 2.64610 R34 2.64537 0.00000 0.00001 -0.00001 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 -0.00001 -0.00001 2.64504 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 -0.00001 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 -0.00001 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86056 -0.00001 -0.00002 -0.00002 -0.00004 1.86052 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11306 0.00000 0.00002 0.00000 0.00001 2.11308 A5 2.25546 0.00000 -0.00002 0.00000 -0.00002 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78572 A8 1.95763 0.00000 0.00001 0.00001 0.00002 1.95765 A9 2.00891 0.00000 -0.00001 0.00000 0.00000 2.00891 A10 2.12277 0.00000 0.00001 0.00001 0.00002 2.12278 A11 2.15149 0.00000 -0.00001 -0.00001 -0.00002 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 0.00000 1.92894 A13 2.14435 0.00000 0.00002 -0.00001 0.00001 2.14436 A14 2.20987 0.00000 -0.00002 0.00000 -0.00001 2.20986 A15 1.95450 0.00000 -0.00001 0.00001 0.00000 1.95450 A16 1.90055 0.00000 0.00001 -0.00002 -0.00001 1.90054 A17 1.86034 0.00000 0.00002 0.00000 0.00002 1.86035 A18 1.93140 0.00000 -0.00003 -0.00001 -0.00004 1.93136 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92944 A23 1.86968 0.00000 -0.00001 -0.00002 -0.00002 1.86966 A24 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A25 1.90812 0.00000 -0.00001 0.00000 -0.00001 1.90810 A26 1.92754 0.00000 0.00001 0.00001 0.00002 1.92756 A27 1.94415 0.00000 0.00001 0.00000 0.00001 1.94416 A28 1.92663 0.00000 -0.00001 -0.00001 -0.00001 1.92661 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88488 A30 1.91484 0.00000 -0.00001 0.00001 0.00001 1.91484 A31 1.90220 0.00000 0.00000 -0.00001 -0.00001 1.90219 A32 1.88996 0.00000 -0.00001 0.00001 0.00000 1.88996 A33 1.92290 0.00000 -0.00001 0.00003 0.00002 1.92292 A34 1.92527 0.00000 0.00000 0.00000 -0.00001 1.92526 A35 1.92875 0.00000 0.00003 -0.00001 0.00002 1.92877 A36 1.89865 0.00000 -0.00001 -0.00001 -0.00001 1.89864 A37 1.89671 0.00000 -0.00001 0.00000 -0.00001 1.89670 A38 1.89081 0.00000 0.00000 -0.00001 -0.00001 1.89080 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14645 0.00000 0.00001 -0.00002 -0.00001 2.14644 A41 2.15185 0.00000 0.00000 0.00002 0.00002 2.15187 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24731 0.00000 0.00001 0.00000 0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11336 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07940 0.00000 0.00000 -0.00001 -0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 -0.00001 0.00000 0.00000 2.09919 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A57 2.09185 0.00000 -0.00001 0.00001 0.00000 2.09185 A58 2.09282 0.00000 0.00000 -0.00001 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00001 0.00000 0.00001 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 -0.00001 0.00000 2.08527 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09925 0.00000 0.00002 0.00001 0.00002 2.09927 A67 2.13976 0.00000 -0.00002 -0.00001 -0.00003 2.13974 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00001 0.00001 2.08887 A71 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A72 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06886 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 0.00000 0.00001 2.13827 A75 2.06199 0.00000 0.00000 0.00000 -0.00001 2.06198 A76 2.10259 0.00000 0.00000 0.00001 0.00001 2.10260 A77 2.11860 0.00000 0.00000 -0.00001 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11826 0.00000 0.00000 0.00000 -0.00001 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08376 0.00000 0.00000 0.00000 -0.00001 2.08375 A82 2.05171 0.00000 0.00000 0.00001 0.00001 2.05172 A83 2.14768 0.00000 0.00000 -0.00001 0.00000 2.14767 A84 3.14152 0.00000 0.00001 0.00000 0.00001 3.14154 A85 3.14183 0.00000 0.00003 -0.00003 0.00000 3.14183 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12756 0.00000 0.00004 0.00002 0.00006 3.12762 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11315 0.00000 0.00003 0.00001 0.00004 -3.11311 D5 1.26508 0.00000 0.00003 -0.00005 -0.00003 1.26505 D6 -0.84830 0.00000 0.00002 -0.00006 -0.00004 -0.84834 D7 -2.94936 0.00000 0.00001 -0.00006 -0.00004 -2.94941 D8 0.00507 0.00000 -0.00001 0.00002 0.00000 0.00508 D9 3.08668 0.00000 0.00003 0.00005 0.00008 3.08675 D10 -0.00607 0.00000 0.00002 -0.00003 -0.00001 -0.00608 D11 -3.14008 0.00000 0.00001 0.00001 0.00002 -3.14006 D12 -3.08132 0.00000 -0.00004 -0.00006 -0.00010 -3.08142 D13 0.06786 0.00000 -0.00004 -0.00002 -0.00007 0.06779 D14 -1.58218 0.00000 -0.00001 0.00004 0.00002 -1.58216 D15 2.55936 0.00000 0.00002 0.00005 0.00007 2.55944 D16 0.51571 0.00000 0.00000 0.00005 0.00005 0.51577 D17 1.48643 0.00000 0.00004 0.00007 0.00011 1.48655 D18 -0.65521 0.00000 0.00008 0.00009 0.00017 -0.65504 D19 -2.69886 0.00000 0.00006 0.00009 0.00015 -2.69871 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13202 0.00000 -0.00003 0.00000 -0.00003 3.13199 D22 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D23 -3.13536 0.00000 0.00004 -0.00002 0.00002 -3.13533 D24 0.00410 0.00000 -0.00001 0.00002 0.00002 0.00412 D25 3.13776 0.00000 -0.00001 -0.00001 -0.00002 3.13774 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00002 -0.00855 D27 -3.13578 0.00000 -0.00005 -0.00002 -0.00007 -3.13585 D28 0.01515 0.00000 0.00001 0.00002 0.00002 0.01518 D29 -3.13627 0.00000 -0.00002 0.00000 -0.00002 -3.13629 D30 0.95314 0.00000 -0.00001 0.00010 0.00009 0.95323 D31 3.07524 0.00000 -0.00001 0.00010 0.00009 3.07533 D32 -1.09164 0.00000 0.00000 0.00012 0.00012 -1.09152 D33 3.07717 0.00000 -0.00003 0.00008 0.00005 3.07723 D34 -1.08392 0.00000 -0.00002 0.00008 0.00005 -1.08387 D35 1.03239 0.00000 -0.00001 0.00009 0.00008 1.03247 D36 -1.11086 0.00000 -0.00004 0.00010 0.00006 -1.11080 D37 1.01123 0.00000 -0.00003 0.00009 0.00006 1.01129 D38 3.12754 0.00000 -0.00002 0.00011 0.00009 3.12763 D39 -1.04249 0.00000 0.00000 0.00001 0.00001 -1.04248 D40 1.08931 0.00000 -0.00001 0.00002 0.00001 1.08933 D41 -3.13074 0.00000 -0.00001 0.00002 0.00001 -3.13073 D42 3.12819 0.00000 0.00000 0.00000 -0.00001 3.12818 D43 -1.02319 0.00000 -0.00002 0.00001 0.00000 -1.02319 D44 1.03994 0.00000 -0.00002 0.00001 0.00000 1.03994 D45 1.02361 0.00000 0.00000 -0.00001 -0.00002 1.02360 D46 -3.12777 0.00000 -0.00001 0.00000 -0.00001 -3.12778 D47 -1.06463 0.00000 -0.00002 0.00000 -0.00001 -1.06465 D48 -0.02872 0.00000 0.00000 -0.00006 -0.00006 -0.02878 D49 -3.13847 0.00000 0.00000 -0.00002 -0.00002 -3.13848 D50 2.04352 0.00000 -0.00001 -0.00006 -0.00007 2.04345 D51 -1.06623 0.00000 -0.00001 -0.00001 -0.00002 -1.06625 D52 -2.13099 0.00000 -0.00001 -0.00004 -0.00004 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00718 0.00000 -0.00006 0.00001 -0.00004 1.00713 D55 3.10364 0.00000 -0.00007 0.00002 -0.00005 3.10359 D56 -1.08910 0.00000 -0.00006 0.00000 -0.00006 -1.08915 D57 -1.13143 0.00000 -0.00004 0.00001 -0.00004 -1.13146 D58 0.96503 0.00000 -0.00006 0.00002 -0.00004 0.96499 D59 3.05549 0.00000 -0.00004 -0.00001 -0.00005 3.05544 D60 3.08512 0.00000 -0.00003 -0.00001 -0.00003 3.08508 D61 -1.10161 0.00000 -0.00004 0.00000 -0.00004 -1.10165 D62 0.98884 0.00000 -0.00003 -0.00002 -0.00005 0.98880 D63 2.36975 0.00000 -0.00007 -0.00001 -0.00008 2.36967 D64 -0.78751 0.00000 -0.00002 0.00000 -0.00002 -0.78753 D65 -1.76447 0.00000 -0.00007 0.00000 -0.00007 -1.76454 D66 1.36146 0.00000 -0.00003 0.00001 -0.00002 1.36145 D67 0.30974 0.00000 -0.00009 0.00000 -0.00008 0.30965 D68 -2.84752 0.00000 -0.00004 0.00001 -0.00003 -2.84755 D69 -0.01465 0.00000 -0.00001 -0.00001 -0.00002 -0.01467 D70 3.13761 0.00000 0.00002 0.00001 0.00003 3.13764 D71 3.10450 0.00000 -0.00003 -0.00002 -0.00005 3.10445 D72 -0.02642 0.00000 -0.00001 0.00000 -0.00001 -0.02643 D73 2.83190 0.00000 0.00004 0.00002 0.00006 2.83196 D74 -0.30744 0.00000 0.00001 0.00000 0.00001 -0.30743 D75 -0.32085 0.00000 0.00001 0.00000 0.00001 -0.32084 D76 2.82299 0.00000 -0.00001 -0.00003 -0.00004 2.82296 D77 3.13261 0.00000 0.00001 0.00002 0.00003 3.13265 D78 -0.02746 0.00000 -0.00002 0.00000 -0.00001 -0.02747 D79 -0.01122 0.00000 0.00004 0.00004 0.00008 -0.01114 D80 3.11189 0.00000 0.00001 0.00002 0.00003 3.11193 D81 -3.13627 0.00000 0.00000 -0.00001 0.00000 -3.13627 D82 -0.00121 0.00000 0.00000 -0.00003 -0.00003 -0.00124 D83 0.00753 0.00000 -0.00002 -0.00003 -0.00005 0.00748 D84 -3.14059 0.00000 -0.00003 -0.00005 -0.00007 -3.14067 D85 0.00730 0.00000 -0.00002 -0.00002 -0.00004 0.00726 D86 3.13924 0.00000 -0.00003 -0.00002 -0.00005 3.13920 D87 -3.11606 0.00000 0.00001 -0.00001 0.00000 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13796 0.00000 -0.00002 -0.00003 -0.00004 3.13791 D90 0.00039 0.00000 -0.00002 -0.00001 -0.00003 0.00036 D91 0.00599 0.00000 -0.00001 -0.00003 -0.00004 0.00596 D92 -3.13157 0.00000 -0.00001 -0.00002 -0.00002 -3.13160 D93 -3.14159 0.00000 0.00004 0.00004 0.00007 -3.14151 D94 0.00321 0.00000 0.00002 0.00002 0.00004 0.00325 D95 -0.00402 0.00000 0.00004 0.00002 0.00006 -0.00396 D96 3.14077 0.00000 0.00002 0.00001 0.00003 3.14080 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13504 0.00000 -0.00001 0.00002 0.00001 -3.13503 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 0.00335 0.00000 0.00001 0.00003 0.00004 0.00339 D101 -3.10967 0.00000 -0.00001 0.00002 0.00001 -3.10966 D102 0.02726 0.00000 -0.00001 0.00003 0.00002 0.02728 D103 0.00179 0.00000 -0.00002 -0.00002 -0.00003 0.00175 D104 3.13872 0.00000 -0.00002 -0.00001 -0.00003 3.13869 D105 -0.02209 0.00000 -0.00001 -0.00001 -0.00002 -0.02210 D106 3.10877 0.00000 0.00000 -0.00002 -0.00002 3.10875 D107 -3.13279 0.00000 0.00000 0.00003 0.00003 -3.13276 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00191 D109 3.13914 0.00000 0.00000 -0.00001 -0.00001 3.13914 D110 -0.00046 0.00000 0.00001 0.00000 0.00000 -0.00046 D111 0.00224 0.00000 0.00000 -0.00002 -0.00001 0.00223 D112 -3.13736 0.00000 0.00001 -0.00001 0.00000 -3.13736 D113 -3.14043 0.00000 0.00002 0.00002 0.00004 -3.14038 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00066 D115 -0.00083 0.00000 0.00002 0.00002 0.00003 -0.00080 D116 3.14026 0.00000 -0.00001 0.00000 -0.00002 3.14024 D117 0.00072 0.00000 -0.00003 -0.00001 -0.00004 0.00068 D118 3.14117 0.00000 -0.00002 -0.00002 -0.00004 3.14114 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00009 0.00000 0.00001 0.00000 0.00002 0.00010 D121 3.13173 0.00000 0.00003 -0.00002 0.00001 3.13173 D122 0.00069 0.00000 0.00002 -0.00001 0.00001 0.00069 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00875 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.836123D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927865 6.677460 2 9 0 -2.006589 10.812435 2.835647 3 9 0 2.412602 9.468967 0.000357 4 8 0 1.072986 8.393313 4.471659 5 7 0 1.117147 11.170068 5.084140 6 7 0 2.152302 10.906962 5.913671 7 7 0 2.698679 12.552025 4.461612 8 7 0 -0.511454 7.358124 6.486316 9 7 0 3.789879 4.281583 11.978363 10 6 0 3.071499 11.760219 5.501868 11 6 0 1.463045 12.146126 4.227172 12 6 0 -0.104812 10.396174 5.145476 13 6 0 -0.064416 9.169010 4.193661 14 6 0 -1.365218 8.319564 4.372334 15 6 0 -1.373954 7.104407 3.433661 16 6 0 -1.499456 7.859393 5.800520 17 6 0 -2.209286 7.235714 8.040685 18 6 0 -0.891000 7.007037 7.765423 19 6 0 2.997828 4.743903 11.268285 20 6 0 0.109606 6.428777 8.681435 21 6 0 -0.108419 6.398253 10.064278 22 6 0 0.832813 5.843345 10.916372 23 6 0 2.017433 5.315830 10.389548 24 6 0 2.251136 5.348508 9.010440 25 6 0 1.300441 5.902261 8.167307 26 6 0 0.062733 9.652270 2.751583 27 6 0 1.188296 9.325202 1.997473 28 6 0 1.313716 9.799344 0.701899 29 6 0 0.353530 10.599958 0.105977 30 6 0 -0.775040 10.932415 0.846924 31 6 0 -0.898861 10.457689 2.141388 32 1 0 4.042864 11.817704 5.972366 33 1 0 0.792911 12.525642 3.469334 34 1 0 0.904152 7.945998 5.320579 35 1 0 -2.219733 8.957258 4.136022 36 1 0 -2.757818 7.022136 8.945905 37 1 0 -1.011549 6.825405 10.485948 38 1 0 0.658252 5.825207 11.985928 39 1 0 3.169773 4.939911 8.605266 40 1 0 1.475180 5.923843 7.098139 41 1 0 1.961493 8.705068 2.430528 42 1 0 0.486111 10.953427 -0.909266 43 1 0 -1.558262 11.555736 0.432492 44 1 0 -0.946310 11.045039 4.901061 45 1 0 -0.209886 10.061533 6.177826 46 1 0 -0.494926 6.482268 3.614757 47 1 0 -2.270689 6.503234 3.600039 48 1 0 -1.365196 7.426861 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904393 0.000000 3 F 8.728006 5.419688 0.000000 4 O 4.649042 4.244110 4.790004 0.000000 5 N 5.472020 3.865404 5.515142 2.843845 0.000000 6 N 5.994284 5.174894 6.091212 3.092370 1.352365 7 N 7.660734 5.273469 5.430459 4.465184 2.190568 8 N 2.553173 5.243575 7.421147 2.764220 4.375998 9 N 9.348849 12.642797 13.125489 8.979891 10.105694 10 C 7.269514 5.813261 5.995882 4.048635 2.083810 11 C 6.607045 3.969059 5.092622 3.780943 1.344146 12 C 4.096407 3.020817 5.802527 2.419233 1.447708 13 C 4.035553 2.883935 4.879486 1.404519 2.488629 14 C 2.848924 2.997860 5.891284 2.441340 3.846320 15 C 3.717699 3.808848 5.631760 2.954020 5.045718 16 C 1.733227 4.215224 7.178914 2.944215 4.280232 17 C 1.717993 6.318737 9.539189 4.985107 5.940157 18 C 2.539597 6.326790 8.790399 4.077730 5.343478 19 C 8.191585 11.531724 12.232535 7.950933 9.114616 20 C 3.986063 7.607100 9.481964 4.744440 6.036183 21 C 4.704302 8.679928 10.819766 6.054203 7.005285 22 C 6.078622 9.902130 11.610351 6.935009 7.903782 23 C 6.760600 10.171865 11.195534 6.736786 7.951728 24 C 6.292515 9.279589 9.908877 5.591011 7.112828 25 C 4.975485 7.966985 8.980944 4.462610 6.106497 26 C 5.265258 2.373845 3.622806 2.358865 2.975957 27 C 6.429401 3.622387 2.346926 2.646377 3.596680 28 C 7.599780 4.074759 1.344938 4.030628 4.595819 29 C 7.843662 3.614748 2.351611 4.944297 5.068554 30 C 6.923969 2.342248 3.608242 4.795929 4.646595 31 C 5.600084 1.354585 4.065387 3.685104 3.637521 32 H 8.070311 6.888065 6.621118 4.774804 3.125411 33 H 6.764906 3.342729 4.899027 4.261366 2.133144 34 H 4.126552 4.781606 5.735818 0.974300 3.239737 35 H 2.848919 2.275541 6.230898 3.357482 4.114635 36 H 2.453864 7.229520 10.618052 6.047649 6.865415 37 H 4.432351 8.684101 11.342876 6.555554 7.251688 38 H 6.777306 10.756461 12.649451 7.951818 8.741442 39 H 7.114970 9.724699 9.753467 5.780070 7.444895 40 H 4.914954 7.361378 7.989065 3.627456 5.630920 41 H 6.571639 4.511184 2.587038 2.247855 3.718978 42 H 8.877833 4.500867 2.596613 5.987734 6.030427 43 H 7.363372 2.555122 4.506562 5.765350 5.379998 44 H 4.130482 2.333287 6.146803 3.360595 2.075333 45 H 3.542218 3.868094 6.737188 2.709194 2.045976 46 H 4.208296 4.652148 5.517061 2.616241 5.170429 47 H 3.467229 4.384433 6.609575 3.938563 5.954773 48 H 4.613224 3.474479 4.914554 3.348378 5.237505 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.474123 6.432806 0.000000 9 N 9.130050 11.229090 7.624248 0.000000 10 C 1.320058 1.359442 5.760654 9.919227 0.000000 11 C 2.203379 1.321555 5.650429 11.284776 2.088276 12 C 2.438358 3.602072 3.345588 9.962188 3.475138 13 C 3.300416 4.376217 2.955575 9.967152 4.273141 14 C 4.630690 5.868300 2.474308 10.036533 5.726990 15 C 5.748422 6.878922 3.182292 10.375232 6.761370 16 C 4.757711 6.437220 1.302971 8.885017 6.016583 17 C 6.084875 8.072239 2.305142 7.760295 7.402934 18 C 5.282053 7.385651 1.379649 6.862040 6.589220 19 C 8.207930 10.362772 6.482009 1.159868 9.082163 20 C 5.646881 7.874285 2.463320 5.387448 6.877989 21 C 6.531987 8.782857 3.726339 4.831226 7.725163 22 C 7.239357 9.494828 4.871038 3.508727 8.326943 23 C 7.163269 9.379074 5.079513 2.595297 8.156630 24 C 6.363659 8.531282 4.247547 3.509220 7.354802 25 C 5.554420 7.739935 2.868489 4.831982 6.675095 26 C 3.992411 4.275627 4.420523 11.307933 4.589138 27 C 4.332191 4.331931 5.187317 11.481485 4.664392 28 C 5.393756 4.861154 6.538370 12.795925 5.474900 29 C 6.087621 5.318068 7.208773 13.881063 6.152170 30 C 5.851657 5.268380 6.681899 13.747035 6.095049 31 C 4.872531 4.765708 5.351242 12.525759 5.362198 32 H 2.099315 2.151380 6.394827 9.639976 1.080843 33 H 3.231539 2.148782 6.124279 12.220879 3.147860 34 H 3.267559 5.017333 1.925741 8.129050 4.390733 35 H 5.106473 6.100749 3.316524 10.930677 6.141601 36 H 6.956694 8.970056 3.347927 7.718729 8.263883 37 H 6.897447 9.102339 4.065826 5.634895 8.115708 38 H 8.057836 10.297026 5.827845 3.491407 9.115436 39 H 6.624624 8.679636 4.887652 3.492235 7.493820 40 H 5.166521 7.237473 2.525511 5.645479 6.257764 41 H 4.125170 4.412236 4.937524 10.680420 4.472045 42 H 7.023590 6.024724 8.283476 14.883526 6.959725 43 H 6.650753 5.945414 7.440735 14.656843 6.868411 44 H 3.262796 3.968635 4.036766 10.874927 4.124953 45 H 2.522788 4.196152 2.737614 9.113297 3.756321 46 H 5.645417 6.910732 3.002207 9.651553 6.643594 47 H 6.656467 7.875582 3.486594 10.576508 7.732517 48 H 6.074489 6.861016 4.184801 11.331473 6.938684 11 12 13 14 15 11 C 0.000000 12 C 2.522655 0.000000 13 C 3.346263 1.553548 0.000000 14 C 4.760538 2.549251 1.563831 0.000000 15 C 5.839277 3.921321 2.560289 1.535510 0.000000 16 C 5.443153 2.968059 2.521197 1.506483 2.487523 17 C 7.220876 4.774888 4.810166 3.917140 4.683982 18 C 6.668656 4.355280 4.256154 3.668877 4.359689 19 C 10.330815 8.891757 8.888713 8.909302 9.277165 20 C 7.372946 5.318761 5.261110 4.931382 5.495139 21 C 8.341424 6.338612 6.491778 6.137525 6.787143 22 C 9.212364 7.410171 7.553801 7.333992 7.902598 23 C 9.216028 7.603559 7.587497 7.528055 7.942599 24 C 8.349153 6.779924 6.569580 6.589174 6.879311 25 C 7.384914 5.594770 5.322062 5.229809 5.568208 26 C 3.218315 2.512406 1.526203 2.538106 3.003482 27 C 3.606197 3.567777 2.533165 3.629284 3.682349 28 C 4.237598 4.702531 3.806438 4.778967 4.684952 29 C 4.539372 5.064400 4.351028 5.133818 5.126067 30 C 4.231807 4.383412 3.849055 4.427619 4.658707 31 C 3.574900 3.107867 2.562970 3.125090 3.624940 32 H 3.131937 4.461806 5.200877 6.636598 7.615912 33 H 1.080476 2.854819 3.539298 4.812901 5.838353 34 H 4.375954 2.655566 1.924533 2.487722 3.075468 35 H 4.872375 2.749976 2.166461 1.092105 2.154463 36 H 8.144778 5.732873 5.869183 4.953807 5.683896 37 H 8.579392 6.487928 6.781034 6.303481 7.067102 38 H 10.039921 8.262433 8.510152 8.263356 8.882988 39 H 8.602916 7.243194 6.914298 7.064412 7.216370 40 H 6.852694 5.129426 4.619249 4.608400 4.789540 41 H 3.913727 3.807938 2.725470 3.871205 3.833223 42 H 5.362828 6.108978 5.433883 6.185463 6.093916 43 H 4.886354 5.066490 4.698343 5.102199 5.371715 44 H 2.733406 1.090360 2.190351 2.807713 4.226669 45 H 3.308970 1.090309 2.180521 2.762074 4.198821 46 H 6.023951 4.220657 2.781915 2.169559 1.092036 47 H 6.795314 4.715334 3.510896 2.171491 1.092347 48 H 5.800451 4.242342 2.824878 2.173973 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226561 1.365994 0.000000 19 C 7.734876 6.613665 5.702176 0.000000 20 C 3.596583 2.537512 1.474678 4.227579 0.000000 21 C 4.716943 3.034784 2.503555 3.719580 1.400258 22 C 5.972928 4.411647 3.775472 2.453550 2.420889 23 C 6.316439 5.202717 4.266755 1.435428 2.792151 24 C 5.538508 4.939365 3.764811 2.453765 2.421028 25 C 4.155895 3.756636 2.486856 3.720079 1.399870 26 C 3.866633 6.243109 5.748517 10.258707 6.749536 27 C 4.882189 7.240852 6.554892 10.498127 7.363980 28 C 6.137856 8.534724 7.908926 11.833944 8.745489 29 C 6.585747 8.991427 8.551318 12.879550 9.539220 30 C 5.874210 8.214186 7.955354 12.693974 9.079917 31 C 4.527814 6.848361 6.598244 11.451279 7.747344 32 H 6.812861 8.022591 7.120434 8.898176 7.200702 33 H 5.697653 7.608796 7.193534 11.235691 8.050134 34 H 2.452585 4.194875 3.175134 7.071924 3.772083 35 H 2.120061 4.267344 4.329139 9.790020 5.699106 36 H 3.489688 1.079780 2.208795 6.611449 2.940092 37 H 4.822906 2.753586 2.729245 4.584737 2.161150 38 H 6.859511 5.077130 4.648609 2.675415 3.403672 39 H 6.179941 5.875690 4.633381 2.675753 3.403990 40 H 3.778707 4.023020 2.686519 4.593565 2.150948 41 H 4.904098 7.143407 6.283401 9.740163 6.905420 42 H 7.650931 10.059234 9.629156 13.898189 10.611114 43 H 6.517832 8.773314 8.654928 13.585781 9.854570 44 H 3.356090 5.095421 4.951070 9.787855 6.059378 45 H 2.579685 3.931043 3.509177 8.029906 4.423465 46 H 2.771843 4.805784 4.202414 8.590561 5.102896 47 H 2.697421 4.501071 4.416762 9.468607 5.611767 48 H 3.440356 5.716476 5.412501 10.249700 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407631 1.399693 0.000000 24 C 2.789272 2.426743 1.399151 0.000000 25 C 2.414414 2.789177 2.407558 1.386123 0.000000 26 C 8.005837 9.042384 8.998003 7.904730 6.702578 27 C 8.678816 9.581047 9.337529 8.131754 7.056625 28 C 10.062009 10.964336 10.698021 9.472093 8.421386 29 C 10.818294 11.820310 11.680856 10.510380 9.378168 30 C 10.293815 11.396385 11.419527 10.343149 9.121297 31 C 8.937338 10.064354 10.147691 9.121956 7.867690 32 H 7.959105 8.392890 8.117157 7.368221 6.879762 33 H 9.047131 10.005651 10.068276 9.183764 8.136197 34 H 5.091512 5.978222 5.818215 4.709182 3.526722 35 H 6.793407 8.061491 8.385712 7.534699 6.162458 36 H 2.942670 4.262033 5.272439 5.281554 4.281331 37 H 1.084393 2.133396 3.385682 3.873430 3.401998 38 H 2.146836 1.083859 2.157607 3.408526 3.873011 39 H 3.873244 3.408634 2.157049 1.083980 2.147633 40 H 3.395708 3.872728 3.390736 2.142431 1.083568 41 H 8.238937 9.026236 8.650784 7.392269 6.418984 42 H 11.896291 12.887158 12.719695 11.529570 10.419289 43 H 11.021479 12.176223 12.282711 11.252661 9.998066 44 H 6.996678 8.149041 8.469422 7.717586 6.493414 45 H 5.341762 6.429164 6.724674 6.024362 4.851666 46 H 6.461639 7.448805 7.319175 6.159518 4.928028 47 H 6.817098 7.974704 8.117595 7.145119 5.828728 48 H 7.844137 8.946285 8.938106 7.824721 6.542637 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825227 2.428908 1.384942 0.000000 30 C 2.443023 2.785961 2.380711 1.390395 0.000000 31 C 1.394884 2.378963 2.720486 2.394080 1.384317 32 H 5.559135 5.491894 6.268959 7.036235 7.089857 33 H 3.050343 3.544788 3.919520 3.900447 3.445849 34 H 3.196731 3.609152 4.993479 5.876969 5.634887 35 H 2.758507 4.040227 4.998757 5.055829 4.099578 36 H 7.296762 8.316047 9.604889 10.031232 9.209515 37 H 8.304555 9.118251 10.487077 11.128993 10.480183 38 H 10.013699 10.597176 11.981348 12.807198 12.337556 39 H 8.131767 8.174348 9.461620 10.592699 10.567096 40 H 5.898196 6.137454 7.480472 8.486135 8.320274 41 H 2.146056 1.081636 2.145975 3.402894 3.867490 42 H 3.908206 3.404895 2.147717 1.083160 2.162209 43 H 3.410131 3.868853 3.377240 2.162191 1.083384 44 H 2.752858 3.993145 4.928736 4.988036 4.059315 45 H 3.461352 4.469055 5.689981 6.121658 5.431054 46 H 3.332411 3.678466 4.770630 5.476018 5.248158 47 H 4.010132 4.743026 5.666702 5.989836 5.425333 48 H 2.668725 3.205960 3.956675 4.270808 3.875383 31 32 33 34 35 31 C 0.000000 32 H 6.398959 0.000000 33 H 2.983616 4.162755 0.000000 34 H 4.434715 5.026574 4.940912 0.000000 35 H 2.823926 7.125618 4.717400 3.490627 0.000000 36 H 7.846030 8.836780 8.537510 5.235125 5.212409 37 H 9.101531 8.416802 9.218548 5.621981 6.806326 38 H 10.990881 9.139396 10.837266 6.998935 8.928246 39 H 9.422387 7.416097 9.464174 4.995875 8.072174 40 H 7.124690 6.526712 7.564223 2.752255 5.623889 41 H 3.367032 5.154146 4.128133 3.169630 4.522716 42 H 3.386797 7.794505 4.662416 6.930393 6.063102 43 H 2.135613 7.882350 3.961205 6.556454 4.572283 44 H 2.821883 5.161062 2.695721 3.633767 2.562366 45 H 4.113935 4.605674 3.796493 2.539969 3.070484 46 H 4.258867 7.390313 6.180779 2.647594 3.061413 47 H 4.432526 8.586761 6.758115 3.888630 2.512391 48 H 3.076565 7.833212 5.640898 3.742610 2.473981 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726935 2.457351 0.000000 39 H 6.291902 4.957369 4.303528 0.000000 40 H 4.747500 4.298126 4.956569 2.472084 0.000000 41 H 8.219142 8.789875 10.064676 7.332377 5.455118 42 H 11.095157 12.212061 13.878555 11.571116 9.507550 43 H 9.719602 11.124159 13.085633 11.528994 9.238552 44 H 5.985489 7.000038 8.945201 8.242322 6.075971 45 H 4.836543 5.447485 7.241144 6.598907 4.561459 46 H 5.816638 6.899124 8.475733 6.380758 4.040682 47 H 5.393036 7.007494 8.908510 7.556117 5.157900 48 H 6.714293 8.125854 9.936774 8.085735 5.700210 41 42 43 44 45 41 H 0.000000 42 H 4.287900 0.000000 43 H 4.950467 2.518442 0.000000 44 H 4.475971 5.984991 4.539097 0.000000 45 H 4.538406 7.176821 6.087662 1.771930 0.000000 46 H 3.518129 6.435874 6.082563 4.762059 4.411543 47 H 4.911944 6.909268 6.005721 4.906591 4.853183 48 H 3.564029 5.172025 4.573525 4.423979 4.756373 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 1.771143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319008 0.0729712 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4715158102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4290593063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000075 0.000011 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3547 3334. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1399 615. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 0.000001688 0.000002650 2 9 -0.000001645 0.000002626 0.000000581 3 9 -0.000005315 0.000000373 0.000000413 4 8 -0.000001114 0.000000556 0.000005590 5 7 -0.000001147 -0.000007124 0.000000968 6 7 0.000001042 -0.000000711 0.000001659 7 7 -0.000001029 -0.000007803 -0.000000957 8 7 0.000003091 0.000003767 -0.000003681 9 7 -0.000001777 -0.000003102 -0.000002929 10 6 0.000004827 0.000001781 -0.000002548 11 6 0.000002276 0.000006204 0.000001105 12 6 0.000006011 0.000003805 -0.000002043 13 6 0.000003262 -0.000006234 0.000002455 14 6 0.000002529 0.000005197 0.000001894 15 6 -0.000005198 -0.000002518 -0.000001608 16 6 -0.000003057 0.000000510 0.000003440 17 6 -0.000000242 0.000001028 0.000001643 18 6 -0.000001062 -0.000002425 0.000001389 19 6 -0.000000463 -0.000001479 -0.000001902 20 6 -0.000003074 -0.000001503 -0.000000012 21 6 0.000002811 0.000000695 0.000001866 22 6 -0.000004664 0.000000879 -0.000002539 23 6 0.000003985 -0.000003839 -0.000000593 24 6 -0.000003644 0.000001718 -0.000005306 25 6 0.000003657 -0.000004471 0.000000449 26 6 -0.000001271 0.000004933 -0.000003644 27 6 -0.000001868 -0.000002523 0.000002448 28 6 0.000003864 -0.000001066 -0.000004861 29 6 -0.000002453 0.000003181 0.000001402 30 6 -0.000001104 0.000000996 0.000001779 31 6 0.000003121 0.000000363 -0.000003480 32 1 0.000001602 -0.000003069 -0.000000640 33 1 0.000002555 0.000000123 -0.000000099 34 1 0.000001378 -0.000001484 -0.000001384 35 1 -0.000001066 0.000000782 0.000002765 36 1 0.000000029 0.000001969 0.000001678 37 1 0.000000392 0.000000582 0.000001055 38 1 -0.000000029 -0.000000716 0.000000435 39 1 -0.000000190 -0.000002850 -0.000002518 40 1 0.000000609 -0.000000130 -0.000001338 41 1 -0.000001947 0.000000218 -0.000000326 42 1 -0.000000687 0.000000422 -0.000000191 43 1 -0.000000467 0.000001985 0.000001058 44 1 0.000000070 0.000001575 0.000001515 45 1 0.000000387 -0.000001148 0.000001246 46 1 -0.000001327 0.000002278 0.000001346 47 1 -0.000000486 0.000002893 0.000000630 48 1 -0.000001453 0.000001067 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007803 RMS 0.000002586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008539 RMS 0.000001424 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= 2.65D-10 DEPred=-1.84D-09 R=-1.44D-01 Trust test=-1.44D-01 RLast= 5.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00003 0.00040 0.00161 0.00296 Eigenvalues --- 0.00419 0.00517 0.00736 0.00878 0.00980 Eigenvalues --- 0.01274 0.01436 0.01534 0.01585 0.01622 Eigenvalues --- 0.01834 0.01838 0.01893 0.02087 0.02120 Eigenvalues --- 0.02133 0.02174 0.02196 0.02215 0.02265 Eigenvalues --- 0.02288 0.02326 0.02415 0.02477 0.02571 Eigenvalues --- 0.02633 0.02759 0.03140 0.03683 0.03896 Eigenvalues --- 0.04168 0.04429 0.04594 0.04916 0.05255 Eigenvalues --- 0.05362 0.05629 0.05728 0.05869 0.06573 Eigenvalues --- 0.07141 0.07390 0.07787 0.08443 0.09272 Eigenvalues --- 0.10373 0.11666 0.12337 0.12755 0.12976 Eigenvalues --- 0.13487 0.14033 0.14281 0.14814 0.15031 Eigenvalues --- 0.15167 0.15392 0.15562 0.15825 0.15967 Eigenvalues --- 0.16188 0.16810 0.16966 0.17875 0.18565 Eigenvalues --- 0.18966 0.19607 0.20435 0.21252 0.22010 Eigenvalues --- 0.22268 0.22321 0.22365 0.23109 0.23717 Eigenvalues --- 0.24009 0.24177 0.24882 0.25207 0.25707 Eigenvalues --- 0.25933 0.27234 0.28307 0.28748 0.29399 Eigenvalues --- 0.30008 0.30026 0.31035 0.32090 0.32132 Eigenvalues --- 0.32844 0.33526 0.33879 0.34312 0.34531 Eigenvalues --- 0.34818 0.35071 0.35204 0.35439 0.35462 Eigenvalues --- 0.35555 0.35624 0.35668 0.35784 0.36061 Eigenvalues --- 0.36530 0.36570 0.37202 0.38207 0.38689 Eigenvalues --- 0.40143 0.40671 0.42625 0.42837 0.43449 Eigenvalues --- 0.43792 0.44206 0.44571 0.45194 0.46218 Eigenvalues --- 0.47209 0.47578 0.48316 0.48602 0.49630 Eigenvalues --- 0.50131 0.51423 0.53273 0.54752 0.57497 Eigenvalues --- 0.58881 0.62131 1.24393 Eigenvalue 1 is 7.28D-09 Eigenvector: D18 D19 D17 D12 D13 1 -0.40820 -0.39805 -0.36643 0.21791 0.21298 D15 D16 D9 D14 D76 1 -0.19754 -0.18739 -0.17707 -0.15578 0.15327 Eigenvalue 2 is 3.41D-05 Eigenvector: D73 D65 D74 D63 D67 1 0.32050 -0.29355 0.29163 -0.28715 -0.28537 D75 D76 D66 D64 D68 1 0.27177 0.24289 -0.23731 -0.23091 -0.22913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-1.00478797D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00629 -0.00199 0.03388 0.86224 0.09959 Iteration 1 RMS(Cart)= 0.00015836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27533 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24653 R3 2.55979 0.00000 0.00001 0.00000 0.00000 2.55980 R4 2.54157 0.00000 -0.00001 0.00000 -0.00001 2.54156 R5 2.65416 0.00000 0.00000 0.00001 0.00000 2.65416 R6 1.84116 0.00000 0.00000 -0.00002 -0.00002 1.84114 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00001 -0.00001 -0.00001 2.54006 R9 2.73577 0.00000 -0.00002 -0.00001 -0.00002 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00001 2.49456 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49738 0.00000 -0.00001 0.00000 -0.00001 2.49737 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 -0.00001 -0.00001 2.93577 R19 2.06048 0.00000 0.00000 0.00001 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88411 0.00001 0.00003 -0.00001 0.00002 2.88412 R23 2.90169 0.00000 0.00001 -0.00001 0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 -0.00001 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00001 0.00000 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 -0.00001 0.00000 2.64401 R40 2.61939 -0.00001 -0.00001 0.00000 -0.00001 2.61938 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00001 0.00000 0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86052 0.00000 0.00001 0.00003 0.00005 1.86057 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00001 0.00001 2.11309 A5 2.25544 0.00000 0.00000 -0.00001 -0.00001 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00000 1.78572 A8 1.95765 0.00000 -0.00001 -0.00001 -0.00002 1.95763 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 -0.00001 0.00001 0.00000 2.12279 A11 2.15147 0.00000 0.00001 -0.00001 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00001 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00001 0.00000 1.95450 A16 1.90054 0.00000 0.00002 -0.00002 0.00000 1.90054 A17 1.86035 0.00000 0.00000 0.00001 0.00001 1.86036 A18 1.93136 0.00000 0.00001 -0.00001 0.00000 1.93136 A19 1.91789 0.00000 -0.00002 0.00000 -0.00001 1.91788 A20 1.89707 0.00000 -0.00001 0.00001 0.00001 1.89708 A21 1.91351 0.00000 -0.00001 0.00001 0.00000 1.91351 A22 1.92944 0.00000 0.00002 -0.00001 0.00000 1.92944 A23 1.86966 0.00000 0.00002 -0.00001 0.00001 1.86967 A24 1.91499 0.00000 -0.00001 -0.00001 -0.00002 1.91497 A25 1.90810 0.00000 0.00000 0.00001 0.00002 1.90812 A26 1.92756 0.00000 -0.00001 0.00001 0.00000 1.92756 A27 1.94416 0.00000 0.00000 0.00000 0.00000 1.94416 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88488 0.00000 0.00001 -0.00001 0.00001 1.88489 A30 1.91484 0.00000 -0.00001 -0.00001 -0.00003 1.91482 A31 1.90219 0.00000 0.00001 0.00001 0.00001 1.90221 A32 1.88996 0.00000 -0.00001 0.00001 0.00000 1.88996 A33 1.92292 0.00000 -0.00003 0.00000 -0.00003 1.92289 A34 1.92526 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92877 0.00000 0.00001 0.00001 0.00002 1.92879 A36 1.89864 0.00000 0.00001 -0.00001 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89080 0.00000 0.00001 0.00000 0.00001 1.89081 A39 1.98478 0.00000 0.00001 0.00001 0.00002 1.98480 A40 2.14644 0.00000 0.00002 -0.00002 0.00000 2.14644 A41 2.15187 0.00000 -0.00002 0.00000 -0.00002 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 -0.00001 -0.00001 2.10969 A44 2.24732 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 -0.00001 0.00001 0.00000 2.11336 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00001 -0.00001 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00001 2.10031 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00001 0.00001 2.08793 A55 2.09919 0.00000 0.00000 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09282 0.00000 0.00001 0.00000 0.00001 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0.00002 -0.00003 -0.00001 0.00725 D86 3.13920 0.00000 0.00002 0.00000 0.00002 3.13922 D87 -3.11606 0.00000 0.00001 -0.00002 -0.00001 -3.11607 D88 0.01588 0.00000 0.00000 0.00001 0.00001 0.01589 D89 3.13791 0.00000 0.00002 0.00002 0.00004 3.13795 D90 0.00036 0.00000 0.00001 0.00002 0.00003 0.00039 D91 0.00596 0.00000 0.00003 -0.00001 0.00001 0.00597 D92 -3.13160 0.00000 0.00002 -0.00001 0.00001 -3.13159 D93 -3.14151 0.00000 -0.00004 0.00001 -0.00003 -3.14154 D94 0.00325 0.00000 -0.00002 -0.00001 -0.00003 0.00322 D95 -0.00396 0.00000 -0.00003 0.00001 -0.00002 -0.00398 D96 3.14080 0.00000 -0.00001 -0.00001 -0.00002 3.14078 D97 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 D98 -3.13503 0.00000 -0.00001 -0.00001 -0.00002 -3.13505 D99 3.13840 0.00000 -0.00001 -0.00001 -0.00002 3.13838 D100 0.00339 0.00000 -0.00003 0.00001 -0.00002 0.00337 D101 -3.10966 0.00000 -0.00002 -0.00002 -0.00004 -3.10970 D102 0.02728 0.00000 -0.00003 -0.00001 -0.00004 0.02724 D103 0.00175 0.00000 0.00002 0.00000 0.00002 0.00177 D104 3.13869 0.00000 0.00001 0.00001 0.00002 3.13871 D105 -0.02210 0.00000 0.00001 0.00001 0.00001 -0.02209 D106 3.10875 0.00000 0.00002 0.00002 0.00004 3.10879 D107 -3.13276 0.00000 -0.00003 -0.00001 -0.00004 -3.13280 D108 -0.00191 0.00000 -0.00003 0.00001 -0.00002 -0.00192 D109 3.13914 0.00000 0.00001 0.00001 0.00002 3.13916 D110 -0.00046 0.00000 0.00000 0.00000 0.00001 -0.00045 D111 0.00223 0.00000 0.00002 0.00000 0.00002 0.00225 D112 -3.13736 0.00000 0.00001 -0.00001 0.00001 -3.13736 D113 -3.14038 0.00000 -0.00003 -0.00002 -0.00004 -3.14043 D114 0.00066 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00080 0.00000 -0.00002 -0.00001 -0.00003 -0.00083 D116 3.14024 0.00000 0.00000 0.00002 0.00002 3.14026 D117 0.00068 0.00000 0.00001 0.00002 0.00003 0.00071 D118 3.14114 0.00000 0.00002 0.00002 0.00004 3.14118 D119 -3.14035 0.00000 -0.00001 -0.00001 -0.00002 -3.14038 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13173 0.00000 0.00002 0.00000 0.00002 3.13175 D122 0.00069 0.00000 0.00001 -0.00002 -0.00001 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000738 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.682085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992822 7.928108 6.677543 2 9 0 -2.006668 10.812386 2.835509 3 9 0 2.412533 9.468838 0.000283 4 8 0 1.073030 8.393471 4.471696 5 7 0 1.117083 11.170150 5.084213 6 7 0 2.152154 10.907038 5.913847 7 7 0 2.698733 12.551992 4.461744 8 7 0 -0.511415 7.358176 6.486326 9 7 0 3.789749 4.281192 11.978243 10 6 0 3.071430 11.760231 5.502075 11 6 0 1.463094 12.146157 4.227238 12 6 0 -0.104889 10.396287 5.145430 13 6 0 -0.064409 9.169101 4.193654 14 6 0 -1.365171 8.319604 4.372358 15 6 0 -1.373826 7.104379 3.433767 16 6 0 -1.499410 7.859487 5.800560 17 6 0 -2.209217 7.235928 8.040752 18 6 0 -0.890954 7.007147 7.765448 19 6 0 2.997761 4.743659 11.268194 20 6 0 0.109639 6.428828 8.681431 21 6 0 -0.108422 6.398170 10.064267 22 6 0 0.832784 5.843181 10.916325 23 6 0 2.017419 5.315709 10.389483 24 6 0 2.251169 5.348551 9.010388 25 6 0 1.300509 5.902395 8.167286 26 6 0 0.062716 9.652307 2.751546 27 6 0 1.188276 9.325207 1.997444 28 6 0 1.313667 9.799254 0.701830 29 6 0 0.353456 10.599809 0.105862 30 6 0 -0.775122 10.932271 0.846793 31 6 0 -0.898912 10.457642 2.141292 32 1 0 4.042757 11.817698 5.972652 33 1 0 0.793057 12.525658 3.469309 34 1 0 0.904221 7.946107 5.320584 35 1 0 -2.219718 8.957242 4.136004 36 1 0 -2.757736 7.022446 8.946004 37 1 0 -1.011563 6.825275 10.485963 38 1 0 0.658184 5.824927 11.985874 39 1 0 3.169824 4.940006 8.605197 40 1 0 1.475301 5.924117 7.098130 41 1 0 1.961490 8.705125 2.430536 42 1 0 0.486006 10.953187 -0.909417 43 1 0 -1.558380 11.555518 0.432314 44 1 0 -0.946349 11.045168 4.900903 45 1 0 -0.210088 10.061659 6.177774 46 1 0 -0.494771 6.482308 3.614968 47 1 0 -2.270534 6.503174 3.600158 48 1 0 -1.365027 7.426740 2.390180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904364 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649030 4.244148 4.790013 0.000000 5 N 5.471823 3.865550 5.515342 2.843776 0.000000 6 N 5.994000 5.175028 6.091507 3.092300 1.352366 7 N 7.660540 5.273677 5.430690 4.465009 2.190565 8 N 2.553187 5.243645 7.421127 2.764243 4.375965 9 N 9.348833 12.642963 13.125545 8.979958 10.105866 10 C 7.269253 5.813438 5.996195 4.048501 2.083814 11 C 6.606899 3.969269 5.092801 3.780815 1.344143 12 C 4.096271 3.020866 5.802595 2.419231 1.447697 13 C 4.035514 2.883975 4.879492 1.404520 2.488617 14 C 2.848928 2.997896 5.891250 2.441342 3.846288 15 C 3.717762 3.808900 5.631695 2.954007 5.045699 16 C 1.733230 4.215264 7.178895 2.944226 4.280149 17 C 1.717990 6.318753 9.539162 4.985099 5.939991 18 C 2.539598 6.326844 8.790377 4.077736 5.343391 19 C 8.191574 11.531866 12.232564 7.950981 9.114733 20 C 3.986060 7.607177 9.481947 4.744451 6.036146 21 C 4.704293 8.680068 10.819796 6.054247 7.005326 22 C 6.078606 9.902276 11.610382 6.935051 7.903857 23 C 6.760595 10.171984 11.195538 6.736816 7.951791 24 C 6.292513 9.279644 9.908824 5.590999 7.112807 25 C 4.975494 7.967012 8.980872 4.462577 6.106409 26 C 5.265228 2.373854 3.622809 2.358881 2.976049 27 C 6.429369 3.622391 2.346932 2.646382 3.596807 28 C 7.599749 4.074757 1.344935 4.030635 4.596007 29 C 7.843631 3.614740 2.351604 4.944312 5.068766 30 C 6.923932 2.342236 3.608235 4.795945 4.646800 31 C 5.600051 1.354586 4.065381 3.685124 3.637675 32 H 8.070016 6.888241 6.621478 4.774670 3.125415 33 H 6.764844 3.342972 4.899081 4.261236 2.133146 34 H 4.126573 4.781676 5.735793 0.974291 3.239696 35 H 2.848899 2.275574 6.230864 3.357487 4.114645 36 H 2.453855 7.229516 10.618025 6.047637 6.865209 37 H 4.432346 8.684281 11.342943 6.555621 7.251757 38 H 6.777285 10.756643 12.649515 7.951880 8.741563 39 H 7.114970 9.724721 9.753376 5.780034 7.444848 40 H 4.914977 7.361333 7.988923 3.627353 5.630723 41 H 6.571608 4.511189 2.587050 2.247848 3.719054 42 H 8.877799 4.500858 2.596604 5.987748 6.030666 43 H 7.363328 2.555103 4.506555 5.765368 5.380220 44 H 4.130444 2.333306 6.146787 3.360596 2.075325 45 H 3.541951 3.868078 6.737283 2.709233 2.045974 46 H 4.208320 4.652200 5.517040 2.616205 5.170359 47 H 3.467338 4.384475 6.609492 3.938556 5.954748 48 H 4.613304 3.474567 4.914441 3.348343 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.474008 6.432706 0.000000 9 N 9.130194 11.229168 7.624237 0.000000 10 C 1.320062 1.359440 5.760522 9.919312 0.000000 11 C 2.203377 1.321552 5.650392 11.284905 2.088276 12 C 2.438355 3.602053 3.345651 9.962426 3.475132 13 C 3.300400 4.376160 2.955606 9.967247 4.273103 14 C 4.630613 5.868255 2.474289 10.036506 5.726919 15 C 5.748351 6.878877 3.182182 10.375016 6.761298 16 C 4.757554 6.437114 1.302966 8.884996 6.016434 17 C 6.084598 8.072039 2.305150 7.760277 7.402664 18 C 5.281863 7.385500 1.379646 6.862030 6.589018 19 C 8.208004 10.362782 6.481996 1.159866 9.082172 20 C 5.646747 7.874154 2.463307 5.387440 6.877817 21 C 6.531928 8.782819 3.726349 4.831214 7.725073 22 C 7.239349 9.494816 4.871034 3.508721 8.326891 23 C 7.163270 9.379023 5.079499 2.595291 8.156566 24 C 6.363580 8.531122 4.247511 3.509223 7.354640 25 C 5.554254 7.739717 2.868448 4.831977 6.674861 26 C 3.992524 4.275691 4.420549 11.308032 4.589239 27 C 4.332373 4.332020 5.187313 11.481554 4.664553 28 C 5.394012 4.861371 6.538362 12.795994 5.475173 29 C 6.087889 5.318369 7.208780 13.881155 6.152486 30 C 5.851890 5.268684 6.681918 13.747148 6.095337 31 C 4.872692 4.765904 5.351277 12.525880 5.362389 32 H 2.099319 2.151380 6.394660 9.640023 1.080843 33 H 3.231539 2.148772 6.124288 12.221021 3.147857 34 H 3.267477 5.017176 1.925784 8.129101 4.390590 35 H 5.106437 6.100778 3.316524 10.930684 6.141592 36 H 6.956368 8.969812 3.347938 7.718712 8.263561 37 H 6.897401 9.102351 4.065861 5.634879 8.115649 38 H 8.057873 10.297076 5.827850 3.491400 9.115440 39 H 6.624537 8.679427 4.887604 3.492246 7.493632 40 H 5.166251 7.237129 2.525445 5.645473 6.257415 41 H 4.125315 4.412223 4.937506 10.680469 4.472135 42 H 7.023896 6.025090 8.283476 14.883616 6.960099 43 H 6.650999 5.945778 7.440757 14.656970 6.868735 44 H 3.262799 3.968627 4.036910 10.875235 4.124957 45 H 2.522798 4.196160 2.737667 9.113613 3.756338 46 H 5.645289 6.910612 3.002020 9.651238 6.643451 47 H 6.656376 7.875541 3.486473 10.576225 7.732433 48 H 6.074476 6.861030 4.184707 11.331247 6.938673 11 12 13 14 15 11 C 0.000000 12 C 2.522636 0.000000 13 C 3.346230 1.553545 0.000000 14 C 4.760531 2.549227 1.563830 0.000000 15 C 5.839284 3.921306 2.560288 1.535513 0.000000 16 C 5.443098 2.968036 2.521203 1.506482 2.487502 17 C 7.220742 4.774826 4.810148 3.917127 4.683961 18 C 6.668575 4.355303 4.256164 3.668853 4.359595 19 C 10.330888 8.891956 8.888787 8.909272 9.276961 20 C 7.372892 5.318840 5.261134 4.931350 5.494999 21 C 8.341459 6.338763 6.491848 6.137520 6.787010 22 C 9.212420 7.410346 7.553873 7.333974 7.902431 23 C 9.216050 7.603720 7.587551 7.528021 7.942409 24 C 8.349074 6.780011 6.569584 6.589112 6.879114 25 C 7.384781 5.594804 5.322041 5.229745 5.568037 26 C 3.218387 2.512425 1.526213 2.538108 3.003501 27 C 3.606282 3.567814 2.533165 3.629262 3.682318 28 C 4.237781 4.702587 3.806444 4.778945 4.684917 29 C 4.539628 5.064459 4.351043 5.133810 5.126060 30 C 4.232084 4.383465 3.849073 4.427617 4.658716 31 C 3.575097 3.107906 2.562991 3.125101 3.624970 32 H 3.131936 4.461802 5.200838 6.636512 7.615818 33 H 1.080475 2.854805 3.539265 4.812934 5.838399 34 H 4.375862 2.655629 1.924559 2.487725 3.075399 35 H 4.872434 2.749962 2.166465 1.092106 2.154477 36 H 8.144604 5.732780 5.869154 4.953796 5.683896 37 H 8.579473 6.488103 6.781134 6.303509 7.067007 38 H 10.040034 8.262645 8.510249 8.263353 8.882826 39 H 8.602794 7.243254 6.914276 7.064332 7.216158 40 H 6.852442 5.129361 4.619157 4.608305 4.789374 41 H 3.913724 3.807965 2.725458 3.871172 3.833170 42 H 5.363124 6.109048 5.433899 6.185448 6.093895 43 H 4.886676 5.066548 4.698363 5.102197 5.371724 44 H 2.733389 1.090365 2.190354 2.807752 4.226706 45 H 3.308967 1.090311 2.180508 2.761974 4.198733 46 H 6.023894 4.220610 2.781896 2.169538 1.092036 47 H 6.795327 4.715316 3.510896 2.171496 1.092346 48 H 5.800513 4.242353 2.824880 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431278 0.000000 18 C 2.226541 1.365999 0.000000 19 C 7.734853 6.613653 5.702168 0.000000 20 C 3.596560 2.537514 1.474675 4.227574 0.000000 21 C 4.716936 3.034764 2.503553 3.719572 1.400259 22 C 5.972911 4.411625 3.775462 2.453546 2.420882 23 C 6.316415 5.202714 4.266750 1.435425 2.792150 24 C 5.538468 4.939376 3.764805 2.453769 2.421025 25 C 4.155857 3.756660 2.486857 3.720076 1.399873 26 C 3.866644 6.243098 5.748528 10.258782 6.749560 27 C 4.882180 7.240830 6.554881 10.498172 7.363976 28 C 6.137846 8.534702 7.908913 11.833987 8.745484 29 C 6.585747 8.991411 8.551317 12.879616 9.539230 30 C 5.874215 8.214173 7.955363 12.694060 9.079942 31 C 4.527831 6.848355 6.598265 11.451375 7.747383 32 H 6.812684 8.022271 7.120184 8.898135 7.200473 33 H 5.697656 7.608744 7.193515 11.235784 8.050132 34 H 2.452615 4.194898 3.175162 7.071962 3.772107 35 H 2.120061 4.267329 4.329128 9.790021 5.699096 36 H 3.489676 1.079782 2.208806 6.611444 2.940106 37 H 4.822923 2.753555 2.729254 4.584724 2.161157 38 H 6.859501 5.077096 4.648599 2.675412 3.403666 39 H 6.179894 5.875707 4.633375 2.675764 3.403987 40 H 3.778657 4.023066 2.686527 4.593560 2.150955 41 H 4.904079 7.143379 6.283379 9.740188 6.905401 42 H 7.650925 10.059214 9.629150 13.898251 10.611119 43 H 6.517836 8.773299 8.654940 13.585880 9.854601 44 H 3.356162 5.095469 4.951192 9.788127 6.059546 45 H 2.579574 3.930899 3.509178 8.030181 4.423572 46 H 2.771774 4.805709 4.202249 8.590259 5.102668 47 H 2.697404 4.501062 4.416658 9.468347 5.611603 48 H 3.440353 5.716471 5.412422 10.249487 6.538373 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407631 1.399696 0.000000 24 C 2.789270 2.426741 1.399150 0.000000 25 C 2.414417 2.789173 2.407554 1.386116 0.000000 26 C 8.005910 9.042459 8.998057 7.904729 6.702553 27 C 8.678859 9.581091 9.337551 8.131723 7.056571 28 C 10.062054 10.964382 10.698040 9.472054 8.421325 29 C 10.818361 11.820380 11.680897 10.510357 9.378122 30 C 10.293900 11.396476 11.419588 10.343145 9.121267 31 C 8.937433 10.064453 10.147764 9.121968 7.867677 32 H 7.958950 8.392775 8.117034 7.368004 6.879473 33 H 9.047223 10.005755 10.068329 9.183709 8.136100 34 H 5.091569 5.978270 5.818242 4.709163 3.526686 35 H 6.793433 8.061508 8.385708 7.534661 6.162413 36 H 2.942635 4.262003 5.272447 5.281591 4.281386 37 H 1.084394 2.133386 3.385681 3.873430 3.402006 38 H 2.146827 1.083861 2.157612 3.408527 3.873008 39 H 3.873244 3.408635 2.157050 1.083981 2.147626 40 H 3.395713 3.872724 3.390731 2.142423 1.083568 41 H 8.238957 9.026257 8.650786 7.392223 6.418917 42 H 11.896356 12.887226 12.719730 11.529540 10.419236 43 H 11.021575 12.176327 12.282783 11.252664 9.998042 44 H 6.996931 8.149312 8.469660 7.717735 6.493516 45 H 5.341940 6.429386 6.724903 6.024523 4.851757 46 H 6.461408 7.448537 7.318887 6.159233 4.927772 47 H 6.816924 7.974489 8.117361 7.144896 5.828545 48 H 7.844019 8.946127 8.937911 7.824507 6.542452 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405786 1.385301 0.000000 29 C 2.825231 2.428913 1.384945 0.000000 30 C 2.443023 2.785962 2.380710 1.390395 0.000000 31 C 1.394884 2.378960 2.720484 2.394079 1.384314 32 H 5.559242 5.492072 6.269259 7.036577 7.090160 33 H 3.050365 3.544781 3.919599 3.900630 3.446107 34 H 3.196750 3.609136 4.993465 5.876972 5.634907 35 H 2.758505 4.040205 4.998735 5.055818 4.099574 36 H 7.296741 8.316021 9.604863 10.031209 9.209490 37 H 8.304661 9.118327 10.487159 11.129101 10.480311 38 H 10.013803 10.597249 11.981427 12.807305 12.337684 39 H 8.131736 8.174283 9.461544 10.592638 10.567055 40 H 5.898101 6.137328 7.480339 8.486015 8.320170 41 H 2.146052 1.081633 2.145977 3.402897 3.867488 42 H 3.908211 3.404901 2.147721 1.083161 2.162211 43 H 3.410132 3.868855 3.377241 2.162191 1.083385 44 H 2.752819 3.993114 4.928711 4.988011 4.059294 45 H 3.461363 4.469109 5.690048 6.121707 5.431076 46 H 3.332444 3.678465 4.770634 5.476051 5.248196 47 H 4.010142 4.742987 5.666653 5.989813 5.425327 48 H 2.668742 3.205896 3.956608 4.270791 3.875406 31 32 33 34 35 31 C 0.000000 32 H 6.399153 0.000000 33 H 2.983802 4.162750 0.000000 34 H 4.434748 5.026412 4.940837 0.000000 35 H 2.823934 7.125594 4.717509 3.490648 0.000000 36 H 7.846012 8.836400 8.537427 5.235146 5.212389 37 H 9.101665 8.416674 9.218701 5.622066 6.806387 38 H 10.991014 9.139337 10.837429 6.999002 8.928280 39 H 9.422366 7.415858 9.464063 4.995826 8.072115 40 H 7.124604 6.526317 7.564003 2.752135 5.623808 41 H 3.367027 5.154257 4.128045 3.169590 4.522686 42 H 3.386797 7.794918 4.662637 6.930394 6.063086 43 H 2.135611 7.882691 3.961535 6.556480 4.572277 44 H 2.821859 5.161069 2.695709 3.633858 2.562416 45 H 4.113935 4.605696 3.796495 2.540083 3.070371 46 H 4.258912 7.390144 6.180760 2.647454 3.061408 47 H 4.432545 8.586649 6.758182 3.888572 2.512402 48 H 3.076617 7.833182 5.640993 3.742526 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.726878 2.457333 0.000000 39 H 6.291953 4.957370 4.303533 0.000000 40 H 4.747586 4.298138 4.956567 2.472070 0.000000 41 H 8.219113 8.789925 10.064722 7.332300 5.454981 42 H 11.095131 12.212169 13.878662 11.571046 9.507422 43 H 9.719573 11.124300 13.085778 11.528960 9.238452 44 H 5.985504 7.000332 8.945516 8.242431 6.075966 45 H 4.836365 5.447663 7.241397 6.599054 4.561452 46 H 5.816589 6.898933 8.475466 6.380465 4.040443 47 H 5.393058 7.007358 8.908290 7.555885 5.157751 48 H 6.714308 8.125786 9.936626 8.085490 5.700013 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950466 2.518444 0.000000 44 H 4.475940 5.984975 4.539088 0.000000 45 H 4.538472 7.176883 6.087677 1.771940 0.000000 46 H 3.518098 6.435896 6.082599 4.762063 4.411437 47 H 4.911887 6.909226 6.005712 4.906640 4.853077 48 H 3.563932 5.171991 4.573557 4.424030 4.756317 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774656 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319020 0.0729702 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4697102587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4272539436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000358 0.000053 -0.000040 Rot= 1.000000 -0.000001 -0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003669 0.000000547 0.000000339 2 9 -0.000000028 0.000001637 0.000003211 3 9 -0.000001863 -0.000000449 0.000000577 4 8 0.000002058 0.000004501 -0.000005189 5 7 0.000003465 -0.000003160 0.000002555 6 7 0.000003302 0.000000280 -0.000000029 7 7 0.000001571 -0.000002427 0.000002190 8 7 -0.000000631 0.000001984 -0.000000741 9 7 0.000002685 -0.000003526 0.000000806 10 6 0.000001030 -0.000002004 -0.000001651 11 6 0.000003521 0.000002790 -0.000005964 12 6 0.000000617 0.000003590 -0.000000334 13 6 0.000000324 -0.000006441 0.000003249 14 6 -0.000001752 0.000002114 -0.000001334 15 6 -0.000002846 -0.000000700 -0.000001452 16 6 -0.000004827 0.000006944 -0.000004683 17 6 0.000002675 0.000001419 0.000003382 18 6 -0.000001525 -0.000003154 0.000006702 19 6 -0.000003214 -0.000003137 -0.000005148 20 6 -0.000000729 -0.000000582 0.000000653 21 6 -0.000000319 0.000002352 -0.000001454 22 6 -0.000000744 -0.000002991 0.000002255 23 6 0.000000559 -0.000000309 0.000000355 24 6 0.000002427 -0.000000915 -0.000002864 25 6 -0.000002853 -0.000002034 -0.000001301 26 6 0.000000016 0.000000608 0.000000303 27 6 -0.000001336 0.000000883 -0.000001414 28 6 -0.000000168 0.000001148 -0.000003961 29 6 -0.000002838 -0.000001177 0.000002031 30 6 0.000000568 0.000002879 -0.000001080 31 6 0.000000078 0.000000727 -0.000000804 32 1 0.000001633 -0.000003290 -0.000000617 33 1 0.000000816 0.000000309 0.000000484 34 1 -0.000003998 -0.000001590 0.000004941 35 1 0.000000091 0.000000795 0.000001711 36 1 0.000001169 0.000000692 0.000000681 37 1 0.000001055 -0.000000192 -0.000000214 38 1 0.000001003 -0.000000623 -0.000000605 39 1 -0.000000777 -0.000002620 -0.000001692 40 1 -0.000000767 -0.000001237 -0.000000986 41 1 -0.000000657 -0.000001180 0.000000036 42 1 -0.000000267 0.000000918 0.000000534 43 1 0.000000226 0.000001990 0.000001780 44 1 0.000001661 -0.000001403 0.000003010 45 1 0.000000704 0.000000807 0.000000803 46 1 -0.000001777 0.000000628 -0.000000423 47 1 -0.000001078 0.000002893 0.000000537 48 1 -0.000001928 0.000001705 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006944 RMS 0.000002287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005791 RMS 0.000001295 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= -3.16D-10 DEPred=-1.68D-09 R= 1.88D-01 Trust test= 1.88D-01 RLast= 6.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00045 0.00158 0.00256 0.00361 Eigenvalues --- 0.00411 0.00645 0.00720 0.00886 0.01034 Eigenvalues --- 0.01318 0.01497 0.01560 0.01612 0.01765 Eigenvalues --- 0.01857 0.01891 0.01916 0.02101 0.02116 Eigenvalues --- 0.02148 0.02170 0.02206 0.02225 0.02240 Eigenvalues --- 0.02276 0.02335 0.02392 0.02473 0.02508 Eigenvalues --- 0.02715 0.02732 0.03227 0.03543 0.03908 Eigenvalues --- 0.04156 0.04521 0.04641 0.04770 0.05159 Eigenvalues --- 0.05363 0.05518 0.05831 0.06081 0.06625 Eigenvalues --- 0.07095 0.07516 0.07749 0.08371 0.09092 Eigenvalues --- 0.10917 0.12161 0.12539 0.12969 0.13148 Eigenvalues --- 0.13486 0.14061 0.14754 0.15005 0.15105 Eigenvalues --- 0.15359 0.15611 0.15812 0.15911 0.16108 Eigenvalues --- 0.16681 0.16764 0.16918 0.17871 0.18441 Eigenvalues --- 0.18877 0.19806 0.20563 0.20893 0.21915 Eigenvalues --- 0.22289 0.22342 0.22575 0.23145 0.23454 Eigenvalues --- 0.23809 0.24223 0.24835 0.25177 0.25355 Eigenvalues --- 0.26083 0.27225 0.28282 0.28592 0.29236 Eigenvalues --- 0.29730 0.30263 0.31118 0.32180 0.32452 Eigenvalues --- 0.32973 0.33604 0.33883 0.34366 0.34636 Eigenvalues --- 0.34812 0.35161 0.35331 0.35338 0.35464 Eigenvalues --- 0.35556 0.35639 0.35712 0.35826 0.35960 Eigenvalues --- 0.36343 0.36601 0.36847 0.38244 0.38937 Eigenvalues --- 0.40213 0.40733 0.42188 0.42921 0.43656 Eigenvalues --- 0.43910 0.44194 0.44598 0.45538 0.46579 Eigenvalues --- 0.47185 0.47618 0.48239 0.48766 0.50041 Eigenvalues --- 0.50669 0.52060 0.53240 0.54616 0.57617 Eigenvalues --- 0.58964 0.62327 1.24748 Eigenvalue 1 is 9.32D-09 Eigenvector: D18 D19 D17 D12 D13 1 -0.37556 -0.37050 -0.33573 0.23715 0.21962 D9 D76 D75 D63 D65 1 -0.19495 0.18926 0.18753 -0.17949 -0.14719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-7.96018443D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03071 0.02864 0.01934 0.02141 0.89990 Iteration 1 RMS(Cart)= 0.00011036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65416 0.00000 -0.00001 0.00000 -0.00001 2.65415 R6 1.84114 0.00001 0.00002 0.00000 0.00002 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54006 0.00000 0.00001 0.00000 0.00001 2.54007 R9 2.73575 0.00000 0.00001 0.00000 0.00000 2.73575 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00001 0.00000 0.00001 2.46226 R14 2.60715 0.00001 0.00001 0.00000 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00001 -0.00001 0.00001 2.93578 R19 2.06049 0.00000 -0.00001 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88412 0.00000 0.00001 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 -0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00001 0.00002 1.56335 A2 1.86057 -0.00001 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0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00001 0.00001 2.09155 A66 2.09926 0.00000 0.00001 0.00000 0.00001 2.09926 A67 2.13975 0.00000 -0.00001 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00001 0.00000 0.00001 2.06198 A76 2.10260 0.00000 -0.00001 0.00000 -0.00001 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00000 0.00000 0.00001 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08376 0.00000 -0.00001 0.00000 -0.00001 2.08375 A82 2.05170 0.00000 0.00001 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00001 0.00001 -0.00001 3.14153 A85 3.14189 0.00000 -0.00003 -0.00001 -0.00004 3.14185 D1 0.00026 0.00000 0.00001 0.00001 0.00002 0.00028 D2 3.12762 0.00000 -0.00002 -0.00001 -0.00003 3.12759 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00806 D4 -3.11314 0.00000 0.00002 0.00001 0.00002 -3.11312 D5 1.26512 0.00000 -0.00002 0.00003 0.00001 1.26513 D6 -0.84825 0.00000 -0.00003 0.00003 -0.00001 -0.84826 D7 -2.94932 0.00000 -0.00003 0.00003 0.00000 -2.94932 D8 0.00506 0.00000 0.00000 0.00001 0.00001 0.00507 D9 3.08670 0.00000 0.00001 0.00005 0.00006 3.08676 D10 -0.00605 0.00000 0.00000 -0.00001 -0.00002 -0.00607 D11 -3.14008 0.00000 0.00002 0.00000 0.00002 -3.14007 D12 -3.08134 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0.00177 D104 3.13871 0.00000 -0.00001 0.00000 0.00000 3.13871 D105 -0.02209 0.00000 -0.00001 0.00004 0.00003 -0.02206 D106 3.10879 0.00000 -0.00003 0.00003 0.00000 3.10879 D107 -3.13280 0.00000 0.00001 0.00001 0.00002 -3.13278 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13916 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13736 0.00000 0.00001 -0.00001 0.00000 -3.13736 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00066 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14026 0.00000 -0.00002 0.00000 -0.00001 3.14025 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00069 0.00000 0.00002 0.00000 0.00002 0.00070 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000716 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-1.382472D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927848 6.677466 2 9 0 -2.006595 10.812497 2.835597 3 9 0 2.412480 9.468766 0.000260 4 8 0 1.073008 8.393427 4.471717 5 7 0 1.117150 11.170087 5.084223 6 7 0 2.152231 10.906953 5.913837 7 7 0 2.698783 12.551972 4.461806 8 7 0 -0.511450 7.358190 6.486312 9 7 0 3.789848 4.281496 11.978282 10 6 0 3.071497 11.760170 5.502098 11 6 0 1.463150 12.146132 4.227277 12 6 0 -0.104843 10.396259 5.145465 13 6 0 -0.064411 9.169079 4.193674 14 6 0 -1.365204 8.319619 4.372346 15 6 0 -1.373890 7.104431 3.433704 16 6 0 -1.499466 7.859449 5.800531 17 6 0 -2.209294 7.235682 8.040678 18 6 0 -0.891001 7.007052 7.765407 19 6 0 2.997820 4.743867 11.268212 20 6 0 0.109615 6.428799 8.681402 21 6 0 -0.108413 6.398250 10.064243 22 6 0 0.832815 5.843323 10.916323 23 6 0 2.017448 5.315840 10.389489 24 6 0 2.251169 5.348584 9.010385 25 6 0 1.300473 5.902341 8.167262 26 6 0 0.062722 9.652306 2.751566 27 6 0 1.188250 9.325163 1.997438 28 6 0 1.313639 9.799220 0.701824 29 6 0 0.353451 10.599823 0.105888 30 6 0 -0.775092 10.932340 0.846847 31 6 0 -0.898880 10.457695 2.141340 32 1 0 4.042824 11.817619 5.972678 33 1 0 0.793099 12.525667 3.469376 34 1 0 0.904159 7.946065 5.320610 35 1 0 -2.219733 8.957283 4.136011 36 1 0 -2.757823 7.022067 8.945891 37 1 0 -1.011549 6.825387 10.485918 38 1 0 0.658247 5.825154 11.985878 39 1 0 3.169821 4.940022 8.605206 40 1 0 1.475234 5.923985 7.098098 41 1 0 1.961444 8.705042 2.430513 42 1 0 0.486009 10.953215 -0.909386 43 1 0 -1.558323 11.555642 0.432400 44 1 0 -0.946301 11.045151 4.900981 45 1 0 -0.210023 10.061626 6.177810 46 1 0 -0.494826 6.482352 3.614842 47 1 0 -2.270594 6.503223 3.600097 48 1 0 -1.365126 7.426850 2.390136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904485 0.000000 3 F 8.727988 5.419684 0.000000 4 O 4.649063 4.244142 4.790039 0.000000 5 N 5.472033 3.865484 5.515348 2.843757 0.000000 6 N 5.994222 5.174970 6.091511 3.092289 1.352365 7 N 7.660748 5.273605 5.430794 4.465058 2.190565 8 N 2.553175 5.243607 7.421104 2.764203 4.375929 9 N 9.348816 12.642840 13.125468 8.979850 10.105644 10 C 7.269473 5.813375 5.996254 4.048532 2.083817 11 C 6.607105 3.969192 5.092857 3.780841 1.344149 12 C 4.096464 3.020829 5.802611 2.419215 1.447697 13 C 4.035590 2.883968 4.879501 1.404516 2.488614 14 C 2.848946 2.997903 5.891229 2.441352 3.846299 15 C 3.717692 3.808911 5.631627 2.954029 5.045696 16 C 1.733226 4.215270 7.178884 2.944232 4.280198 17 C 1.717992 6.318826 9.539171 4.985114 5.940151 18 C 2.539589 6.326847 8.790366 4.077715 5.343433 19 C 8.191553 11.531757 12.232499 7.950882 9.114545 20 C 3.986048 7.607140 9.481920 4.744400 6.036111 21 C 4.704281 8.679977 10.819738 6.054159 7.005215 22 C 6.078597 9.902175 11.610324 6.934960 7.903711 23 C 6.760577 10.171895 11.195487 6.736730 7.951641 24 C 6.292495 9.279596 9.908798 5.590943 7.112710 25 C 4.975473 7.966994 8.980862 4.462545 6.106381 26 C 5.265296 2.373853 3.622808 2.358892 2.976032 27 C 6.429406 3.622389 2.346930 2.646407 3.596810 28 C 7.599783 4.074760 1.344933 4.030664 4.596010 29 C 7.843675 3.614742 2.351606 4.944331 5.068754 30 C 6.924003 2.342240 3.608237 4.795961 4.646769 31 C 5.600137 1.354589 4.065380 3.685133 3.637643 32 H 8.070230 6.888179 6.621550 4.774703 3.125415 33 H 6.765032 3.342890 4.899164 4.261273 2.133152 34 H 4.126566 4.781653 5.735833 0.974301 3.239685 35 H 2.848953 2.275593 6.230847 3.357495 4.114656 36 H 2.453866 7.229620 10.618036 6.047655 6.865418 37 H 4.432327 8.684156 11.342859 6.555512 7.251626 38 H 6.777279 10.756515 12.649438 7.951771 8.741381 39 H 7.114953 9.724692 9.753368 5.779997 7.444762 40 H 4.914949 7.361358 7.988943 3.627369 5.630763 41 H 6.571627 4.511185 2.587052 2.247874 3.719067 42 H 8.877840 4.500863 2.596601 5.987767 6.030649 43 H 7.363408 2.555106 4.506559 5.765378 5.380173 44 H 4.130628 2.333273 6.146826 3.360583 2.075335 45 H 3.542194 3.868057 6.737294 2.709208 2.045973 46 H 4.208273 4.652185 5.516910 2.616208 5.170339 47 H 3.467203 4.384518 6.609422 3.938561 5.954751 48 H 4.613229 3.474554 4.914391 3.348395 5.237521 6 7 8 9 10 6 N 0.000000 7 N 2.261238 0.000000 8 N 4.473997 6.432697 0.000000 9 N 9.129949 11.228918 7.624233 0.000000 10 C 1.320060 1.359438 5.760523 9.919050 0.000000 11 C 2.203379 1.321552 5.650370 11.284684 2.088280 12 C 2.438357 3.602056 3.345604 9.962244 3.475137 13 C 3.300405 4.376197 2.955563 9.967141 4.273131 14 C 4.630642 5.868288 2.474287 10.036496 5.726958 15 C 5.748370 6.878907 3.182234 10.375112 6.761333 16 C 4.757627 6.437177 1.302971 8.884998 6.016510 17 C 6.084783 8.072204 2.305154 7.760260 7.402847 18 C 5.281932 7.385558 1.379652 6.862019 6.589090 19 C 8.207800 10.362581 6.481992 1.159868 9.081961 20 C 5.646730 7.874136 2.463312 5.387433 6.877808 21 C 6.531829 8.782708 3.726327 4.831214 7.724973 22 C 7.239204 9.494662 4.871023 3.508718 8.326741 23 C 7.163112 9.378872 5.079499 2.595290 8.156409 24 C 6.363479 8.531045 4.247531 3.509219 7.354554 25 C 5.554238 7.739720 2.868476 4.831976 6.674863 26 C 3.992511 4.275722 4.420517 11.307932 4.589253 27 C 4.332378 4.332103 5.187288 11.481469 4.664603 28 C 5.394014 4.861453 6.538339 12.795913 5.475218 29 C 6.087874 5.318410 7.208749 13.881060 6.152500 30 C 5.851859 5.268676 6.681888 13.747045 6.095319 31 C 4.872663 4.765893 5.351245 12.525774 5.362372 32 H 2.099313 2.151384 6.394665 9.639731 1.080843 33 H 3.231541 2.148776 6.124261 12.220815 3.147862 34 H 3.267485 5.017230 1.925723 8.129013 4.390637 35 H 5.106462 6.100798 3.316511 10.930657 6.141620 36 H 6.956603 8.970029 3.347940 7.718686 8.263795 37 H 6.897290 9.102212 4.065811 5.634886 8.115529 38 H 8.057689 10.296870 5.827830 3.491398 9.115240 39 H 6.624441 8.679367 4.887637 3.492238 7.493555 40 H 5.166311 7.237217 2.525497 5.645476 6.257502 41 H 4.125331 4.412333 4.937481 10.680389 4.472209 42 H 7.023874 6.025122 8.283446 14.883520 6.960104 43 H 6.650951 5.945733 7.440726 14.656858 6.868690 44 H 3.262802 3.968630 4.036837 10.875032 4.124960 45 H 2.522797 4.196146 2.737627 9.113416 3.756330 46 H 5.645298 6.910627 3.002118 9.651390 6.643475 47 H 6.656396 7.875570 3.486516 10.576341 7.732466 48 H 6.074487 6.861053 4.184751 11.331353 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522643 0.000000 13 C 3.346254 1.553548 0.000000 14 C 4.760550 2.549246 1.563831 0.000000 15 C 5.839289 3.921318 2.560285 1.535515 0.000000 16 C 5.443149 2.968078 2.521210 1.506484 2.487507 17 C 7.220900 4.774957 4.810196 3.917150 4.683944 18 C 6.668623 4.355326 4.256159 3.668864 4.359623 19 C 10.330707 8.891798 8.888692 8.909261 9.277047 20 C 7.372868 5.318795 5.261095 4.931354 5.495051 21 C 8.341351 6.338649 6.491765 6.137497 6.787059 22 C 9.212278 7.410211 7.553785 7.333959 7.902501 23 C 9.215910 7.603589 7.587471 7.528016 7.942492 24 C 8.348997 6.779927 6.569535 6.589128 6.879202 25 C 7.384773 5.594772 5.322019 5.229766 5.568106 26 C 3.218398 2.512428 1.526219 2.538101 3.003470 27 C 3.606330 3.567830 2.533175 3.629247 3.682265 28 C 4.237825 4.702605 3.806457 4.778928 4.684855 29 C 4.539642 5.064466 4.351050 5.133788 5.125996 30 C 4.232059 4.383462 3.849079 4.427606 4.658678 31 C 3.575072 3.107900 2.562995 3.125095 3.624944 32 H 3.131942 4.461803 5.200866 6.636553 7.615860 33 H 1.080476 2.854812 3.539296 4.812948 5.838400 34 H 4.375889 2.655599 1.924545 2.487721 3.075430 35 H 4.872445 2.749984 2.166471 1.092103 2.154471 36 H 8.144813 5.732950 5.869216 4.953821 5.683860 37 H 8.579338 6.487964 6.781024 6.303456 7.067027 38 H 10.039847 8.262478 8.510141 8.263327 8.882893 39 H 8.602732 7.243186 6.914246 7.064363 7.216260 40 H 6.852508 5.129390 4.619179 4.608348 4.789440 41 H 3.913790 3.807981 2.725464 3.871157 3.833119 42 H 5.363130 6.109053 5.433905 6.185427 6.093832 43 H 4.886621 5.066533 4.698365 5.102187 5.371696 44 H 2.733403 1.090360 2.190356 2.807750 4.226702 45 H 3.308965 1.090311 2.180514 2.762016 4.198774 46 H 6.023882 4.220611 2.781871 2.169544 1.092038 47 H 6.795338 4.715333 3.510891 2.171495 1.092344 48 H 5.800505 4.242351 2.824884 2.173982 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734854 6.613634 5.702155 0.000000 20 C 3.596570 2.537504 1.474671 4.227565 0.000000 21 C 4.716924 3.034767 2.503544 3.719571 1.400258 22 C 5.972908 4.411624 3.775457 2.453544 2.420883 23 C 6.316421 5.202697 4.266741 1.435421 2.792144 24 C 5.538490 4.939352 3.764800 2.453762 2.421022 25 C 4.155882 3.756633 2.486852 3.720072 1.399872 26 C 3.866646 6.243143 5.748527 10.258695 6.749529 27 C 4.882177 7.240855 6.554876 10.498098 7.363949 28 C 6.137840 8.534726 7.908909 11.833917 8.745460 29 C 6.585736 8.991441 8.551310 12.879534 9.539200 30 C 5.874212 8.214221 7.955363 12.693971 9.079914 31 C 4.527832 6.848412 6.598268 11.451283 7.747353 32 H 6.812761 8.022452 7.120257 8.897903 7.200465 33 H 5.697695 7.608883 7.193552 11.235615 8.050103 34 H 2.452599 4.194878 3.175119 7.071878 3.772044 35 H 2.120059 4.267369 4.329139 9.789996 5.699094 36 H 3.489694 1.079781 2.208799 6.611413 2.940089 37 H 4.822882 2.753567 2.729232 4.584730 2.161150 38 H 6.859490 5.077104 4.648594 2.675412 3.403667 39 H 6.179927 5.875681 4.633373 2.675754 3.403986 40 H 3.778696 4.023028 2.686523 4.593560 2.150954 41 H 4.904074 7.143390 6.283368 9.740118 6.905372 42 H 7.650914 10.059242 9.629143 13.898168 10.611089 43 H 6.517832 8.773352 8.654940 13.585784 9.854570 44 H 3.356170 5.095576 4.951186 9.787946 6.059475 45 H 2.579648 3.931071 3.509220 8.030007 4.423525 46 H 2.771811 4.805719 4.202316 8.590400 5.102768 47 H 2.697387 4.501001 4.416665 9.468447 5.611647 48 H 3.440347 5.716449 5.412446 10.249582 6.538425 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399696 0.000000 24 C 2.789273 2.426745 1.399151 0.000000 25 C 2.414420 2.789180 2.407557 1.386119 0.000000 26 C 8.005836 9.042380 8.997986 7.904690 6.702539 27 C 8.678797 9.581026 9.337493 8.131692 7.056560 28 C 10.061994 10.964319 10.697986 9.472028 8.421319 29 C 10.818289 11.820304 11.680831 10.510324 9.378110 30 C 10.293825 11.396395 11.419517 10.343111 9.121258 31 C 8.937356 10.064369 10.147690 9.121930 7.867665 32 H 7.958847 8.392616 8.116865 7.367910 6.879477 33 H 9.047112 10.005614 10.068197 9.183641 8.136093 34 H 5.091472 5.978179 5.818164 4.709117 3.526656 35 H 6.793398 8.061478 8.385690 7.534666 6.162428 36 H 2.942657 4.262008 5.272419 5.281543 4.281334 37 H 1.084393 2.133395 3.385684 3.873431 3.402003 38 H 2.146832 1.083860 2.157611 3.408530 3.873014 39 H 3.873246 3.408638 2.157050 1.083981 2.147629 40 H 3.395716 3.872732 3.390736 2.142430 1.083569 41 H 8.238898 9.026196 8.650730 7.392189 6.418902 42 H 11.896284 12.887151 12.719665 11.529507 10.419224 43 H 11.021494 12.176237 12.282707 11.252627 9.998031 44 H 6.996786 8.149147 8.469506 7.717635 6.493465 45 H 5.341818 6.429238 6.724757 6.024426 4.851719 46 H 6.461514 7.448665 7.319024 6.159368 4.927884 47 H 6.816981 7.974570 8.117452 7.144980 5.828600 48 H 7.844060 8.946193 8.937999 7.824608 6.542533 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825231 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380712 1.390395 0.000000 31 C 1.394886 2.378959 2.720484 2.394076 1.384313 32 H 5.559258 5.492128 6.269313 7.036599 7.090147 33 H 3.050394 3.544851 3.919671 3.900669 3.446096 34 H 3.196757 3.609168 4.993500 5.876992 5.634916 35 H 2.758505 4.040195 4.998721 5.055800 4.099566 36 H 7.296800 8.316054 9.604896 10.031253 9.209559 37 H 8.304560 9.118239 10.487071 11.128999 10.480203 38 H 10.013703 10.597165 11.981344 12.807206 12.337578 39 H 8.131714 8.174270 9.461536 10.592625 10.567041 40 H 5.898127 6.137353 7.480366 8.486039 8.320200 41 H 2.146049 1.081635 2.145983 3.402899 3.867491 42 H 3.908210 3.404896 2.147714 1.083161 2.162213 43 H 3.410133 3.868855 3.377243 2.162193 1.083384 44 H 2.752840 3.993148 4.928752 4.988045 4.059316 45 H 3.461369 4.469122 5.690063 6.121715 5.431078 46 H 3.332373 3.678358 4.770517 5.475939 5.248118 47 H 4.010123 4.742938 5.666596 5.989762 5.425310 48 H 2.668715 3.205859 3.956554 4.270721 3.875351 31 32 33 34 35 31 C 0.000000 32 H 6.399140 0.000000 33 H 2.983787 4.162759 0.000000 34 H 4.434748 5.026464 4.940865 0.000000 35 H 2.823934 7.125622 4.717513 3.490636 0.000000 36 H 7.846090 8.836634 8.537615 5.235126 5.212442 37 H 9.101557 8.416555 9.218557 5.621944 6.806321 38 H 10.990906 9.139123 10.837244 6.998895 8.928237 39 H 9.422346 7.415772 9.464014 4.995807 8.072136 40 H 7.124633 6.526408 7.564068 2.752162 5.623845 41 H 3.367026 5.154339 4.128128 3.169630 4.522675 42 H 3.386795 7.794930 4.662667 6.930415 6.063069 43 H 2.135609 7.882649 3.961484 6.556482 4.572271 44 H 2.821874 5.161067 2.695725 3.633816 2.562421 45 H 4.113938 4.605681 3.796493 2.540038 3.070416 46 H 4.258852 7.390178 6.180742 2.647501 3.061406 47 H 4.432541 8.586686 6.758190 3.888574 2.512409 48 H 3.076574 7.833224 5.640978 3.742582 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726907 2.457349 0.000000 39 H 6.291895 4.957371 4.303534 0.000000 40 H 4.747515 4.298132 4.956574 2.472081 0.000000 41 H 8.219126 8.789842 10.064644 7.332284 5.455000 42 H 11.095173 12.212067 13.878563 11.571033 9.507445 43 H 9.719652 11.124184 13.085661 11.528943 9.238482 44 H 5.985659 7.000156 8.945317 8.242350 6.075976 45 H 4.836577 5.447521 7.241218 6.598972 4.561479 46 H 5.816575 6.899012 8.475596 6.380608 4.040542 47 H 5.392968 7.007389 8.908378 7.555980 5.157785 48 H 6.714268 8.125790 9.936686 8.085615 5.700101 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518452 0.000000 44 H 4.475969 5.985009 4.539095 0.000000 45 H 4.538482 7.176889 6.087670 1.771925 0.000000 46 H 3.517989 6.435782 6.082535 4.762050 4.411476 47 H 4.911830 6.909176 6.005711 4.906644 4.853121 48 H 3.563913 5.171924 4.573508 4.424010 4.756342 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774656 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): 0.2318972 0.0729714 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4685343653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4260781746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000205 -0.000048 0.000030 Rot= 1.000000 0.000001 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2895 1738. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001375 0.000003647 0.000000380 2 9 0.000000376 0.000000818 0.000001169 3 9 -0.000001590 -0.000000528 -0.000000737 4 8 -0.000000029 -0.000001891 -0.000000679 5 7 0.000004321 0.000001832 -0.000000967 6 7 0.000000466 -0.000001273 0.000002188 7 7 0.000003161 -0.000001528 -0.000002460 8 7 -0.000002169 0.000001774 0.000002693 9 7 -0.000001264 -0.000002987 -0.000002651 10 6 -0.000000164 -0.000002585 -0.000001116 11 6 0.000001600 0.000000901 0.000001076 12 6 0.000000527 -0.000001109 0.000000346 13 6 -0.000000475 -0.000000239 0.000000548 14 6 -0.000000497 0.000000953 0.000001222 15 6 -0.000001059 0.000000469 -0.000000615 16 6 0.000001371 0.000000399 0.000000803 17 6 0.000001967 0.000001116 -0.000000893 18 6 0.000000873 -0.000000802 0.000000050 19 6 0.000002724 -0.000003007 0.000000517 20 6 -0.000000400 0.000000104 0.000000415 21 6 0.000001310 -0.000000738 0.000000297 22 6 -0.000001400 0.000000500 -0.000000523 23 6 -0.000000851 -0.000001992 -0.000002045 24 6 -0.000000369 -0.000001223 -0.000003859 25 6 0.000000442 -0.000002049 -0.000000152 26 6 -0.000001622 0.000000718 0.000001238 27 6 -0.000000036 -0.000000323 -0.000000371 28 6 -0.000000691 -0.000000394 0.000000412 29 6 -0.000001467 0.000000810 0.000000270 30 6 0.000000010 0.000001518 0.000000122 31 6 0.000000636 0.000001738 0.000002341 32 1 0.000001994 -0.000002543 -0.000001460 33 1 0.000001763 -0.000000153 0.000000529 34 1 -0.000000779 0.000000770 -0.000001121 35 1 -0.000000912 0.000002950 0.000001197 36 1 0.000000413 0.000001925 0.000000809 37 1 0.000000690 -0.000000044 0.000000839 38 1 0.000000453 -0.000001257 -0.000000051 39 1 -0.000000647 -0.000002473 -0.000001899 40 1 -0.000000452 -0.000001291 -0.000000216 41 1 -0.000001241 -0.000000617 -0.000000836 42 1 -0.000001093 0.000000999 0.000000157 43 1 0.000000028 0.000001969 0.000001076 44 1 0.000001308 0.000001974 0.000001000 45 1 0.000001269 -0.000000636 0.000000674 46 1 -0.000002936 0.000001187 0.000000080 47 1 -0.000002082 0.000001668 0.000000480 48 1 -0.000002102 0.000000943 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004321 RMS 0.000001436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002356 RMS 0.000000701 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= -8.48D-10 DEPred=-1.38D-09 R= 6.13D-01 Trust test= 6.13D-01 RLast= 5.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00127 0.00277 0.00350 0.00441 Eigenvalues --- 0.00551 0.00671 0.00770 0.00907 0.01063 Eigenvalues --- 0.01350 0.01522 0.01535 0.01710 0.01823 Eigenvalues --- 0.01875 0.01905 0.01953 0.02092 0.02107 Eigenvalues --- 0.02139 0.02168 0.02209 0.02218 0.02269 Eigenvalues --- 0.02270 0.02353 0.02388 0.02448 0.02562 Eigenvalues --- 0.02664 0.02803 0.03402 0.03803 0.04182 Eigenvalues --- 0.04387 0.04687 0.04844 0.05049 0.05113 Eigenvalues --- 0.05407 0.05669 0.05902 0.06314 0.06561 Eigenvalues --- 0.07053 0.07397 0.07933 0.08163 0.08839 Eigenvalues --- 0.11036 0.12000 0.12324 0.12785 0.13088 Eigenvalues --- 0.13980 0.14224 0.14619 0.15173 0.15207 Eigenvalues --- 0.15499 0.15733 0.15871 0.15971 0.16185 Eigenvalues --- 0.16437 0.16892 0.17599 0.17902 0.18645 Eigenvalues --- 0.19170 0.20395 0.21057 0.21272 0.22071 Eigenvalues --- 0.22298 0.22474 0.22897 0.23253 0.23459 Eigenvalues --- 0.23599 0.24145 0.25002 0.25058 0.25717 Eigenvalues --- 0.26244 0.27420 0.27595 0.28952 0.29307 Eigenvalues --- 0.30052 0.30256 0.31268 0.31484 0.32556 Eigenvalues --- 0.33357 0.33819 0.33961 0.34282 0.34618 Eigenvalues --- 0.35050 0.35165 0.35285 0.35416 0.35463 Eigenvalues --- 0.35552 0.35661 0.35717 0.35882 0.35919 Eigenvalues --- 0.36519 0.36766 0.36859 0.37995 0.39201 Eigenvalues --- 0.40203 0.40454 0.41543 0.43022 0.43617 Eigenvalues --- 0.44020 0.44570 0.45242 0.45773 0.46640 Eigenvalues --- 0.47288 0.47598 0.48381 0.48975 0.50117 Eigenvalues --- 0.51029 0.51573 0.53047 0.54575 0.58053 Eigenvalues --- 0.59110 0.62020 1.24810 Eigenvalue 1 is 4.29D-08 Eigenvector: D68 D64 D66 D67 D63 1 0.24820 0.24563 0.23951 0.22768 0.22511 D65 D36 D38 D7 D33 1 0.21900 -0.20428 -0.18264 -0.17714 -0.17523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-2.57939322D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.33190 0.13630 0.15117 0.23850 0.14213 Iteration 1 RMS(Cart)= 0.00062498 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00005 -0.00005 3.27528 R2 3.24653 0.00000 -0.00001 0.00004 0.00003 3.24657 R3 2.55980 0.00000 0.00000 0.00003 0.00003 2.55983 R4 2.54155 0.00000 0.00000 0.00002 0.00003 2.54158 R5 2.65415 0.00000 0.00000 0.00004 0.00005 2.65420 R6 1.84116 0.00000 0.00000 0.00005 0.00005 1.84121 R7 2.55560 0.00000 0.00001 -0.00002 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 -0.00006 -0.00006 2.54002 R9 2.73575 0.00000 0.00001 -0.00005 -0.00004 2.73571 R10 2.49455 0.00000 0.00000 0.00003 0.00003 2.49459 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56894 R12 2.49737 0.00000 0.00000 0.00005 0.00005 2.49742 R13 2.46226 0.00000 0.00000 0.00008 0.00008 2.46233 R14 2.60717 0.00000 0.00000 -0.00006 -0.00006 2.60711 R15 2.19183 0.00000 0.00000 0.00001 0.00001 2.19184 R16 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04180 0.00000 0.00000 -0.00003 -0.00003 2.04177 R18 2.93578 0.00000 0.00000 0.00003 0.00004 2.93582 R19 2.06048 0.00000 0.00000 -0.00002 -0.00002 2.06047 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95521 0.00000 0.00000 -0.00004 -0.00004 2.95517 R22 2.88414 0.00000 -0.00001 0.00007 0.00006 2.88420 R23 2.90170 0.00000 0.00000 0.00003 0.00003 2.90173 R24 2.84684 0.00000 0.00000 0.00011 0.00011 2.84695 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00007 0.00007 2.06372 R27 2.06423 0.00000 0.00000 -0.00004 -0.00003 2.06420 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 -0.00002 -0.00002 2.04047 R31 2.78672 0.00000 0.00000 0.00010 0.00010 2.78682 R32 2.71255 0.00000 0.00001 0.00005 0.00005 2.71261 R33 2.64610 0.00000 0.00000 -0.00002 -0.00002 2.64608 R34 2.64537 0.00000 0.00000 0.00008 0.00008 2.64546 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04921 0.00000 0.00000 -0.00003 -0.00003 2.04918 R37 2.64504 0.00000 0.00000 0.00001 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00007 0.00007 2.64408 R40 2.61938 0.00000 0.00000 -0.00003 -0.00003 2.61935 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63381 0.00000 0.00000 0.00002 0.00003 2.63384 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 -0.00006 -0.00007 2.61778 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 -0.00004 -0.00005 2.62742 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04685 R50 2.61597 0.00000 0.00000 0.00003 0.00003 2.61600 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00000 -0.00005 -0.00005 1.56329 A2 1.86055 0.00000 0.00000 -0.00014 -0.00014 1.86040 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11309 0.00000 -0.00001 0.00003 0.00002 2.11311 A5 2.25543 0.00000 0.00001 -0.00003 -0.00002 2.25541 A6 1.78841 0.00000 0.00000 0.00003 0.00003 1.78843 A7 1.78573 0.00000 0.00000 0.00003 0.00003 1.78576 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00001 -0.00005 -0.00005 2.00885 A10 2.12278 0.00000 0.00000 0.00002 0.00002 2.12279 A11 2.15149 0.00000 0.00000 0.00004 0.00003 2.15152 A12 1.92893 0.00000 0.00000 -0.00002 -0.00002 1.92892 A13 2.14437 0.00000 -0.00001 0.00010 0.00010 2.14447 A14 2.20985 0.00000 0.00000 -0.00008 -0.00008 2.20977 A15 1.95449 0.00000 0.00000 -0.00005 -0.00004 1.95444 A16 1.90056 0.00000 0.00000 0.00006 0.00005 1.90061 A17 1.86036 0.00000 -0.00001 0.00007 0.00006 1.86042 A18 1.93137 0.00000 0.00001 -0.00007 -0.00006 1.93131 A19 1.91788 0.00000 0.00000 0.00004 0.00004 1.91792 A20 1.89706 0.00000 0.00001 -0.00005 -0.00004 1.89702 A21 1.91350 0.00000 0.00001 0.00011 0.00011 1.91361 A22 1.92945 0.00000 0.00000 0.00008 0.00008 1.92953 A23 1.86967 0.00000 0.00000 -0.00006 -0.00007 1.86961 A24 1.91498 0.00000 0.00000 -0.00012 -0.00012 1.91486 A25 1.90811 0.00000 0.00000 -0.00006 -0.00007 1.90805 A26 1.92754 0.00000 0.00001 0.00006 0.00006 1.92761 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94416 A28 1.92663 0.00000 0.00000 0.00006 0.00005 1.92668 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00001 -0.00010 -0.00009 1.91473 A31 1.90220 0.00000 0.00000 0.00009 0.00009 1.90229 A32 1.88996 0.00000 0.00000 -0.00006 -0.00006 1.88991 A33 1.92289 0.00000 0.00001 -0.00009 -0.00009 1.92280 A34 1.92527 0.00000 0.00000 0.00005 0.00005 1.92532 A35 1.92877 0.00000 0.00000 0.00003 0.00003 1.92880 A36 1.89865 0.00000 0.00000 0.00003 0.00003 1.89868 A37 1.89670 0.00000 0.00000 -0.00003 -0.00003 1.89667 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00003 0.00003 1.98481 A40 2.14647 0.00000 -0.00001 -0.00004 -0.00006 2.14641 A41 2.15184 0.00000 0.00001 0.00002 0.00003 2.15187 A42 1.92594 0.00000 0.00001 0.00006 0.00007 1.92601 A43 2.10971 0.00000 -0.00001 0.00010 0.00010 2.10980 A44 2.24732 0.00000 0.00000 -0.00016 -0.00016 2.24716 A45 1.99295 0.00000 0.00000 -0.00005 -0.00005 1.99290 A46 2.08175 0.00000 0.00000 0.00006 0.00006 2.08181 A47 2.20843 0.00000 0.00001 -0.00001 -0.00001 2.20842 A48 2.11335 0.00000 0.00000 -0.00007 -0.00006 2.11329 A49 2.09043 0.00000 0.00000 0.00004 0.00004 2.09047 A50 2.07940 0.00000 0.00000 0.00003 0.00002 2.07943 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 -0.00004 -0.00004 2.10026 A53 2.07644 0.00000 0.00000 0.00004 0.00004 2.07648 A54 2.08792 0.00000 0.00000 -0.00003 -0.00003 2.08789 A55 2.09918 0.00000 0.00000 0.00004 0.00004 2.09923 A56 2.09604 0.00000 0.00000 -0.00001 -0.00002 2.09602 A57 2.09185 0.00000 0.00000 -0.00009 -0.00009 2.09176 A58 2.09282 0.00000 0.00000 0.00005 0.00005 2.09287 A59 2.09851 0.00000 0.00000 0.00004 0.00004 2.09855 A60 2.08785 0.00000 0.00000 -0.00002 -0.00003 2.08783 A61 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A62 2.09957 0.00000 0.00000 0.00003 0.00004 2.09961 A63 2.10634 0.00000 0.00000 -0.00002 -0.00001 2.10632 A64 2.08528 0.00000 0.00000 0.00001 0.00001 2.08528 A65 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A66 2.09926 0.00000 0.00000 -0.00008 -0.00008 2.09918 A67 2.13975 0.00000 0.00000 0.00008 0.00008 2.13983 A68 2.04376 0.00000 0.00000 -0.00001 0.00000 2.04375 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A70 2.08886 0.00000 0.00000 -0.00008 -0.00008 2.08878 A71 2.10129 0.00000 0.00000 0.00009 0.00009 2.10138 A72 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06886 A73 2.07604 0.00000 0.00000 -0.00003 -0.00003 2.07602 A74 2.13827 0.00000 0.00000 0.00004 0.00004 2.13831 A75 2.06198 0.00000 0.00000 -0.00001 -0.00001 2.06197 A76 2.10259 0.00000 0.00000 0.00003 0.00003 2.10263 A77 2.11861 0.00000 0.00000 -0.00002 -0.00002 2.11859 A78 2.08164 0.00000 0.00000 0.00001 0.00001 2.08165 A79 2.11826 0.00000 0.00000 0.00007 0.00007 2.11833 A80 2.08328 0.00000 0.00000 -0.00007 -0.00007 2.08321 A81 2.08375 0.00000 0.00000 0.00001 0.00001 2.08377 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14153 0.00000 -0.00001 0.00009 0.00008 3.14161 A85 3.14185 0.00000 0.00000 -0.00013 -0.00014 3.14171 D1 0.00028 0.00000 -0.00001 0.00005 0.00004 0.00032 D2 3.12759 0.00000 0.00000 0.00012 0.00012 3.12770 D3 0.00806 0.00000 0.00001 -0.00002 -0.00002 0.00804 D4 -3.11312 0.00000 -0.00001 -0.00016 -0.00017 -3.11328 D5 1.26513 0.00000 -0.00003 -0.00035 -0.00038 1.26475 D6 -0.84826 0.00000 -0.00003 -0.00033 -0.00035 -0.84861 D7 -2.94932 0.00000 -0.00003 -0.00040 -0.00043 -2.94975 D8 0.00507 0.00000 0.00000 -0.00006 -0.00006 0.00500 D9 3.08676 0.00000 -0.00004 0.00006 0.00002 3.08677 D10 -0.00607 0.00000 0.00000 0.00006 0.00007 -0.00600 D11 -3.14007 0.00000 0.00000 0.00002 0.00001 -3.14005 D12 -3.08142 0.00000 0.00005 -0.00007 -0.00002 -3.08144 D13 0.06777 0.00000 0.00004 -0.00012 -0.00008 0.06769 D14 -1.58215 0.00000 0.00000 -0.00011 -0.00011 -1.58226 D15 2.55943 0.00000 -0.00001 -0.00003 -0.00004 2.55939 D16 0.51576 0.00000 -0.00001 -0.00004 -0.00005 0.51571 D17 1.48657 0.00000 -0.00005 0.00004 -0.00001 1.48656 D18 -0.65503 0.00000 -0.00006 0.00012 0.00006 -0.65497 D19 -2.69870 0.00000 -0.00006 0.00010 0.00004 -2.69866 D20 -0.00262 0.00000 0.00000 0.00005 0.00004 -0.00257 D21 3.13199 0.00000 0.00001 0.00026 0.00027 3.13226 D22 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D23 -3.13532 0.00000 -0.00001 -0.00023 -0.00024 -3.13556 D24 0.00410 0.00000 0.00000 -0.00003 -0.00004 0.00406 D25 3.13775 0.00000 0.00000 0.00002 0.00002 3.13777 D26 -0.00855 0.00000 0.00001 -0.00007 -0.00006 -0.00861 D27 -3.13581 0.00000 0.00000 -0.00013 -0.00013 -3.13594 D28 0.01517 0.00000 -0.00001 0.00005 0.00004 0.01521 D29 -3.13628 0.00000 0.00000 0.00011 0.00012 -3.13617 D30 0.95313 0.00000 0.00001 -0.00039 -0.00038 0.95275 D31 3.07523 0.00000 0.00001 -0.00030 -0.00029 3.07494 D32 -1.09164 0.00000 0.00002 -0.00034 -0.00033 -1.09197 D33 3.07714 0.00000 0.00002 -0.00040 -0.00039 3.07676 D34 -1.08394 0.00000 0.00001 -0.00030 -0.00029 -1.08423 D35 1.03237 0.00000 0.00002 -0.00035 -0.00033 1.03204 D36 -1.11090 0.00000 0.00003 -0.00048 -0.00045 -1.11135 D37 1.01120 0.00000 0.00002 -0.00038 -0.00036 1.01084 D38 3.12751 0.00000 0.00003 -0.00043 -0.00040 3.12711 D39 -1.04249 0.00000 0.00001 0.00005 0.00006 -1.04242 D40 1.08930 0.00000 0.00002 -0.00003 -0.00001 1.08929 D41 -3.13074 0.00000 0.00002 -0.00007 -0.00005 -3.13079 D42 3.12820 0.00000 0.00001 -0.00006 -0.00005 3.12814 D43 -1.02320 0.00000 0.00002 -0.00014 -0.00012 -1.02332 D44 1.03994 0.00000 0.00001 -0.00018 -0.00017 1.03978 D45 1.02361 0.00000 0.00001 0.00006 0.00007 1.02368 D46 -3.12779 0.00000 0.00002 -0.00002 0.00000 -3.12778 D47 -1.06464 0.00000 0.00001 -0.00006 -0.00004 -1.06468 D48 -0.02869 0.00000 -0.00004 -0.00009 -0.00013 -0.02882 D49 -3.13846 0.00000 -0.00002 0.00005 0.00003 -3.13843 D50 2.04353 0.00000 -0.00003 -0.00004 -0.00007 2.04346 D51 -1.06624 0.00000 -0.00002 0.00011 0.00009 -1.06614 D52 -2.13097 0.00000 -0.00003 -0.00019 -0.00022 -2.13119 D53 1.04245 0.00000 -0.00001 -0.00005 -0.00006 1.04238 D54 1.00710 0.00000 0.00003 0.00014 0.00017 1.00727 D55 3.10355 0.00000 0.00003 0.00016 0.00019 3.10374 D56 -1.08917 0.00000 0.00002 0.00022 0.00025 -1.08892 D57 -1.13149 0.00000 0.00002 0.00013 0.00016 -1.13133 D58 0.96496 0.00000 0.00003 0.00015 0.00017 0.96513 D59 3.05543 0.00000 0.00002 0.00021 0.00023 3.05566 D60 3.08507 0.00000 0.00002 0.00020 0.00022 3.08529 D61 -1.10167 0.00000 0.00002 0.00022 0.00024 -1.10143 D62 0.98880 0.00000 0.00002 0.00028 0.00030 0.98910 D63 2.36970 0.00000 -0.00001 0.00051 0.00049 2.37020 D64 -0.78753 0.00000 0.00000 0.00058 0.00057 -0.78696 D65 -1.76453 0.00000 -0.00001 0.00049 0.00049 -1.76404 D66 1.36142 0.00000 0.00000 0.00057 0.00057 1.36199 D67 0.30966 0.00000 0.00000 0.00052 0.00051 0.31017 D68 -2.84758 0.00000 0.00001 0.00059 0.00059 -2.84698 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 -0.00001 -0.00008 -0.00009 3.13755 D71 3.10446 0.00000 0.00001 0.00015 0.00016 3.10462 D72 -0.02643 0.00000 0.00000 0.00008 0.00008 -0.02635 D73 2.83194 0.00000 0.00004 -0.00034 -0.00031 2.83163 D74 -0.30743 0.00000 0.00004 -0.00036 -0.00032 -0.30775 D75 -0.32085 0.00000 0.00005 -0.00027 -0.00022 -0.32107 D76 2.82297 0.00000 0.00005 -0.00029 -0.00024 2.82273 D77 3.13262 0.00000 0.00001 -0.00008 -0.00007 3.13255 D78 -0.02748 0.00000 0.00002 -0.00002 -0.00001 -0.02749 D79 -0.01119 0.00000 0.00000 -0.00005 -0.00005 -0.01124 D80 3.11189 0.00000 0.00001 0.00000 0.00001 3.11190 D81 -3.13626 0.00000 -0.00001 0.00011 0.00010 -3.13616 D82 -0.00121 0.00000 -0.00001 0.00002 0.00001 -0.00120 D83 0.00752 0.00000 0.00000 0.00009 0.00009 0.00760 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 -0.00004 -0.00004 0.00724 D86 3.13921 0.00000 0.00000 -0.00005 -0.00005 3.13916 D87 -3.11605 0.00000 -0.00001 -0.00010 -0.00011 -3.11615 D88 0.01588 0.00000 0.00000 -0.00011 -0.00011 0.01577 D89 3.13794 0.00000 -0.00001 0.00001 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00011 0.00011 0.00048 D91 0.00599 0.00000 -0.00001 0.00002 0.00000 0.00600 D92 -3.13157 0.00000 0.00000 0.00012 0.00011 -3.13146 D93 -3.14155 0.00000 0.00001 0.00003 0.00004 -3.14152 D94 0.00322 0.00000 0.00001 0.00008 0.00009 0.00331 D95 -0.00399 0.00000 0.00000 -0.00007 -0.00008 -0.00406 D96 3.14079 0.00000 0.00000 -0.00002 -0.00002 3.14076 D97 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 D98 -3.13504 0.00000 0.00000 0.00006 0.00007 -3.13498 D99 3.13839 0.00000 0.00000 -0.00008 -0.00008 3.13831 D100 0.00336 0.00000 0.00000 0.00001 0.00001 0.00337 D101 -3.10971 0.00000 0.00002 0.00015 0.00017 -3.10954 D102 0.02723 0.00000 0.00002 0.00003 0.00005 0.02727 D103 0.00177 0.00000 0.00000 0.00001 0.00002 0.00179 D104 3.13871 0.00000 0.00000 -0.00011 -0.00010 3.13860 D105 -0.02206 0.00000 -0.00002 -0.00008 -0.00010 -0.02216 D106 3.10879 0.00000 -0.00002 -0.00016 -0.00018 3.10862 D107 -3.13278 0.00000 0.00000 0.00006 0.00006 -3.13272 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00002 -0.00195 D109 3.13915 0.00000 0.00000 0.00008 0.00008 3.13922 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00224 0.00000 0.00000 0.00020 0.00020 0.00244 D112 -3.13736 0.00000 0.00000 0.00012 0.00012 -3.13724 D113 -3.14041 0.00000 -0.00001 -0.00009 -0.00009 -3.14050 D114 0.00066 0.00000 0.00000 -0.00012 -0.00012 0.00054 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14025 0.00000 0.00000 -0.00004 -0.00004 3.14021 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14116 0.00000 0.00001 0.00001 0.00001 3.14117 D119 -3.14037 0.00000 0.00000 0.00004 0.00004 -3.14033 D120 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D121 3.13174 0.00000 -0.00001 -0.00007 -0.00008 3.13166 D122 0.00070 0.00000 0.00000 0.00001 0.00000 0.00070 D123 -0.00875 0.00000 0.00000 -0.00007 -0.00008 -0.00882 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003042 0.000006 NO RMS Displacement 0.000625 0.000004 NO Predicted change in Energy=-1.181511D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993173 7.926968 6.677124 2 9 0 -2.006752 10.812723 2.835581 3 9 0 2.412356 9.469278 0.000148 4 8 0 1.072831 8.393005 4.471135 5 7 0 1.117276 11.169387 5.084427 6 7 0 2.152107 10.905982 5.914258 7 7 0 2.699366 12.550919 4.462448 8 7 0 -0.511483 7.358091 6.486137 9 7 0 3.790154 4.282889 11.978934 10 6 0 3.071704 11.758986 5.502759 11 6 0 1.463653 12.145401 4.227646 12 6 0 -0.104917 10.395891 5.145373 13 6 0 -0.064591 9.168812 4.193417 14 6 0 -1.365476 8.319545 4.372156 15 6 0 -1.374488 7.104446 3.433375 16 6 0 -1.499654 7.859103 5.800321 17 6 0 -2.209350 7.235004 8.040342 18 6 0 -0.890953 7.006796 7.765179 19 6 0 2.998036 4.744892 11.268717 20 6 0 0.109817 6.428913 8.681324 21 6 0 -0.108275 6.398658 10.064150 22 6 0 0.832980 5.844039 10.916415 23 6 0 2.017674 5.316535 10.389724 24 6 0 2.251520 5.349051 9.010598 25 6 0 1.300820 5.902530 8.167325 26 6 0 0.062468 9.652318 2.751362 27 6 0 1.188031 9.325291 1.997210 28 6 0 1.313527 9.799700 0.701775 29 6 0 0.353462 10.600551 0.105970 30 6 0 -0.775098 10.932941 0.846915 31 6 0 -0.899036 10.457947 2.141283 32 1 0 4.043019 11.816009 5.973399 33 1 0 0.793928 12.525192 3.469608 34 1 0 0.904103 7.945826 5.320176 35 1 0 -2.219936 8.957415 4.136109 36 1 0 -2.757709 7.021260 8.945613 37 1 0 -1.011512 6.825736 10.485630 38 1 0 0.658420 5.826118 11.985974 39 1 0 3.170243 4.940478 8.605582 40 1 0 1.475614 5.923955 7.098171 41 1 0 1.961154 8.705071 2.430272 42 1 0 0.486125 10.954250 -0.909170 43 1 0 -1.558287 11.556409 0.432638 44 1 0 -0.946182 11.044973 4.900761 45 1 0 -0.210451 10.061187 6.177664 46 1 0 -0.495535 6.482152 3.614523 47 1 0 -2.271330 6.503445 3.599649 48 1 0 -1.365560 7.426941 2.389831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904902 0.000000 3 F 8.728143 5.419690 0.000000 4 O 4.649298 4.244279 4.789824 0.000000 5 N 5.472272 3.865756 5.515206 2.843659 0.000000 6 N 5.994197 5.175235 6.091678 3.092329 1.352359 7 N 7.660987 5.274047 5.430562 4.464744 2.190547 8 N 2.553210 5.243746 7.421186 2.764296 4.375343 9 N 9.348905 12.642933 13.125863 8.980198 10.104571 10 C 7.269541 5.813774 5.996351 4.048403 2.083846 11 C 6.607452 3.969582 5.092485 3.780543 1.344118 12 C 4.096812 3.020904 5.802467 2.419348 1.447676 13 C 4.035786 2.884120 4.879452 1.404541 2.488575 14 C 2.848929 2.998038 5.891379 2.441420 3.846165 15 C 3.717337 3.808994 5.632021 2.954098 5.045652 16 C 1.733202 4.215531 7.179032 2.944396 4.280048 17 C 1.718009 6.319070 9.539227 4.985270 5.939970 18 C 2.539667 6.327007 8.790414 4.077837 5.342900 19 C 8.191637 11.531880 12.232885 7.951243 9.113552 20 C 3.986168 7.607257 9.482000 4.744549 6.035290 21 C 4.704287 8.679884 10.819724 6.054275 7.004247 22 C 6.078621 9.902110 11.610413 6.935157 7.902673 23 C 6.760647 10.171979 11.195729 6.736995 7.950646 24 C 6.292659 9.279840 9.909105 5.591216 7.111796 25 C 4.975683 7.967278 8.981091 4.462765 6.105549 26 C 5.265490 2.373880 3.622796 2.358881 2.976123 27 C 6.429570 3.622425 2.346904 2.646267 3.596749 28 C 7.599973 4.074752 1.344947 4.030484 4.595889 29 C 7.843984 3.614748 2.351600 4.944231 5.068730 30 C 6.924382 2.342267 3.608211 4.795945 4.646880 31 C 5.600457 1.354604 4.065371 3.685166 3.637823 32 H 8.070184 6.888557 6.621627 4.774492 3.125438 33 H 6.765645 3.343404 4.898477 4.260964 2.133167 34 H 4.126793 4.781776 5.735716 0.974325 3.239192 35 H 2.848943 2.275739 6.231075 3.357546 4.114500 36 H 2.453934 7.229911 10.618084 6.047783 6.865219 37 H 4.432201 8.683882 11.342686 6.555530 7.250657 38 H 6.777285 10.756350 12.649464 7.951947 8.740276 39 H 7.115178 9.725093 9.753866 5.780374 7.443957 40 H 4.915221 7.361834 7.989289 3.627639 5.630109 41 H 6.571647 4.511180 2.587102 2.247581 3.718806 42 H 8.878165 4.500847 2.596607 5.987644 6.030575 43 H 7.363787 2.555059 4.506570 5.765359 5.380295 44 H 4.131294 2.333177 6.146430 3.360644 2.075349 45 H 3.542301 3.867948 6.737297 2.709592 2.046004 46 H 4.207756 4.652352 5.517469 2.616279 5.170295 47 H 3.466746 4.384482 6.609803 3.938697 5.954681 48 H 4.613028 3.474671 4.914710 3.348261 5.237482 6 7 8 9 10 6 N 0.000000 7 N 2.261208 0.000000 8 N 4.473175 6.431977 0.000000 9 N 9.128465 11.227096 7.624419 0.000000 10 C 1.320078 1.359426 5.759700 9.917109 0.000000 11 C 2.203358 1.321577 5.649804 11.283358 2.088314 12 C 2.438346 3.602018 3.345322 9.961824 3.475151 13 C 3.300425 4.376126 2.955502 9.967226 4.273140 14 C 4.630456 5.868187 2.474392 10.036842 5.726829 15 C 5.748333 6.878906 3.182526 10.375996 6.761339 16 C 4.757290 6.436988 1.303011 8.885191 6.016223 17 C 6.084293 8.071912 2.305093 7.760254 7.402383 18 C 5.281077 7.384831 1.379621 6.862082 6.588210 19 C 8.206392 10.360915 6.482175 1.159873 9.080155 20 C 5.645507 7.872968 2.463377 5.387442 6.876462 21 C 6.530460 8.781357 3.726293 4.831214 7.723450 22 C 7.237745 9.493120 4.871068 3.508705 8.325032 23 C 7.161689 9.377292 5.079623 2.595322 8.154666 24 C 6.362130 8.529545 4.247744 3.509290 7.352884 25 C 5.552976 7.738418 2.868709 4.832016 6.673382 26 C 3.992765 4.275854 4.420571 11.308161 4.589524 27 C 4.332585 4.331998 5.187359 11.481798 4.664758 28 C 5.394169 4.861318 6.538423 12.796219 5.475348 29 C 6.088072 5.318468 7.208898 13.881318 6.152734 30 C 5.852112 5.268950 6.682056 13.747239 6.095663 31 C 4.872940 4.766218 5.351361 12.525941 5.362741 32 H 2.099332 2.151387 6.393702 9.637338 1.080836 33 H 3.231532 2.148741 6.123927 12.219720 3.147862 34 H 3.266952 5.016527 1.925820 8.129296 4.389991 35 H 5.106220 6.100762 3.316517 10.930795 6.141497 36 H 6.956039 8.969703 3.347837 7.718434 8.263253 37 H 6.895965 9.100937 4.065633 5.634894 8.114099 38 H 8.056170 10.295235 5.827849 3.491327 9.113449 39 H 6.623222 8.677908 4.887944 3.492309 7.491947 40 H 5.165258 7.236108 2.525843 5.645533 6.256232 41 H 4.125364 4.411943 4.937442 10.680725 4.472124 42 H 7.024030 6.025120 8.283608 14.883780 6.960291 43 H 6.651183 5.946094 7.440869 14.656974 6.869060 44 H 3.262804 3.968629 4.036766 10.874704 4.125000 45 H 2.522844 4.196161 2.737245 9.113084 3.756402 46 H 5.645269 6.910593 3.002281 9.652319 6.643463 47 H 6.656316 7.875543 3.487018 10.577565 7.732435 48 H 6.074478 6.861086 4.184962 11.332137 6.938749 11 12 13 14 15 11 C 0.000000 12 C 2.522582 0.000000 13 C 3.346159 1.553567 0.000000 14 C 4.760464 2.549134 1.563810 0.000000 15 C 5.839275 3.921270 2.560293 1.535531 0.000000 16 C 5.443054 2.968088 2.521286 1.506542 2.487490 17 C 7.220775 4.775007 4.810243 3.917134 4.683821 18 C 6.668101 4.355135 4.256134 3.668936 4.359801 19 C 10.329499 8.891426 8.888792 8.909598 9.277879 20 C 7.371998 5.318456 5.261062 4.931522 5.495495 21 C 8.340311 6.338158 6.491623 6.137521 6.787386 22 C 9.211110 7.409720 7.553705 7.334077 7.903002 23 C 9.214747 7.603188 7.587496 7.528273 7.943184 24 C 8.347918 6.779628 6.569641 6.589510 6.880026 25 C 7.383835 5.594514 5.322114 5.230144 5.568856 26 C 3.218414 2.512411 1.526252 2.538165 3.003604 27 C 3.606082 3.567749 2.533155 3.629365 3.682557 28 C 4.237524 4.702446 3.806415 4.779081 4.685239 29 C 4.539526 5.064344 4.351077 5.134012 5.126421 30 C 4.232186 4.383413 3.849161 4.427833 4.659015 31 C 3.575291 3.107898 2.563087 3.125239 3.625124 32 H 3.131978 4.461808 5.200812 6.636343 7.615768 33 H 1.080460 2.854826 3.539242 4.813011 5.838478 34 H 4.375288 2.655466 1.924487 2.487849 3.075697 35 H 4.872418 2.749752 2.166445 1.092107 2.154556 36 H 8.144687 5.732998 5.869262 4.953824 5.683748 37 H 8.578324 6.487393 6.780753 6.303279 7.067087 38 H 10.038595 8.261921 8.510012 8.263387 8.883343 39 H 8.601725 7.243014 6.914489 7.064894 7.217274 40 H 6.851748 5.129300 4.619408 4.608883 4.790341 41 H 3.913301 3.807794 2.725322 3.871176 3.833369 42 H 5.362954 6.108894 5.433918 6.185668 6.094306 43 H 4.886831 5.066455 4.698426 5.102379 5.371982 44 H 2.733373 1.090352 2.190323 2.807701 4.226632 45 H 3.308948 1.090316 2.180561 2.761749 4.198622 46 H 6.023846 4.220597 2.781901 2.169520 1.092072 47 H 6.795303 4.715267 3.510903 2.171534 1.092326 48 H 5.800505 4.242275 2.824810 2.174017 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431226 0.000000 18 C 2.226569 1.366002 0.000000 19 C 7.735042 6.613617 5.702212 0.000000 20 C 3.596667 2.537553 1.474724 4.227569 0.000000 21 C 4.716892 3.034763 2.503534 3.719556 1.400246 22 C 5.972946 4.411616 3.775479 2.453509 2.420884 23 C 6.316555 5.202677 4.266771 1.435449 2.792120 24 C 5.538731 4.939390 3.764880 2.453853 2.421036 25 C 4.156145 3.756715 2.486965 3.720121 1.399915 26 C 3.866782 6.243226 5.748579 10.258934 6.749595 27 C 4.882316 7.240921 6.554927 10.498429 7.364029 28 C 6.138003 8.534805 7.908965 11.834227 8.745532 29 C 6.585986 8.991616 8.551440 12.879807 9.539320 30 C 5.874495 8.214451 7.955527 12.694189 9.080050 31 C 4.528056 6.848589 6.598387 11.451472 7.747453 32 H 6.812363 8.021843 7.119205 8.895677 7.198870 33 H 5.697817 7.609032 7.193291 11.234645 8.049509 34 H 2.452775 4.195016 3.175223 7.072176 3.772165 35 H 2.120070 4.267300 4.329118 9.790132 5.699127 36 H 3.489634 1.079769 2.208713 6.611147 2.939971 37 H 4.822680 2.753497 2.729133 4.584716 2.161104 38 H 6.859491 5.077113 4.648620 2.675316 3.403681 39 H 6.180274 5.875743 4.633493 2.675854 3.404024 40 H 3.779078 4.023120 2.686649 4.593627 2.150989 41 H 4.904088 7.143324 6.283302 9.740444 6.905359 42 H 7.651178 10.059430 9.629282 13.898444 10.611213 43 H 6.518093 8.773573 8.655084 13.585929 9.854675 44 H 3.356383 5.095922 4.951244 9.787683 6.059356 45 H 2.579459 3.930964 3.508931 8.029708 4.423155 46 H 2.771635 4.805394 4.202327 8.591262 5.103112 47 H 2.697452 4.500974 4.417062 9.469600 5.612382 48 H 3.440376 5.716387 5.412590 10.250315 6.538782 21 22 23 24 25 21 C 0.000000 22 C 1.385612 0.000000 23 C 2.407622 1.399701 0.000000 24 C 2.789315 2.426810 1.399189 0.000000 25 C 2.414464 2.789228 2.407556 1.386102 0.000000 26 C 8.005768 9.042388 8.998134 7.904941 6.702767 27 C 8.678773 9.581096 9.337704 8.131980 7.056794 28 C 10.061942 10.964355 10.698175 9.472310 8.421552 29 C 10.818246 11.820325 11.681012 10.510627 9.378398 30 C 10.293775 11.396389 11.419667 10.343402 9.121561 31 C 8.937278 10.064341 10.147812 9.122187 7.867933 32 H 7.957083 8.390601 8.114747 7.365840 6.877660 33 H 9.046345 10.004712 10.067288 9.182818 8.135425 34 H 5.091554 5.978333 5.818379 4.709351 3.526854 35 H 6.793233 8.061387 8.385764 7.534909 6.162690 36 H 2.942492 4.261803 5.272174 5.281371 4.281232 37 H 1.084380 2.133415 3.385684 3.873460 3.402018 38 H 2.146866 1.083858 2.157605 3.408581 3.873061 39 H 3.873291 3.408690 2.157081 1.083984 2.147639 40 H 3.395744 3.872771 3.390739 2.142410 1.083560 41 H 8.238821 9.026235 8.650910 7.392420 6.419039 42 H 11.896238 12.887166 12.719846 11.529817 10.419519 43 H 11.021387 12.176163 12.282797 11.252881 9.998312 44 H 6.996493 8.148818 8.469248 7.717486 6.493395 45 H 5.341286 6.428753 6.724412 6.024205 4.851507 46 H 6.461782 7.449146 7.319715 6.160183 4.928576 47 H 6.817591 7.975376 8.118462 7.146129 5.829667 48 H 7.844316 8.946608 8.938589 7.825308 6.543153 26 27 28 29 30 26 C 0.000000 27 C 1.393766 0.000000 28 C 2.405759 1.385268 0.000000 29 C 2.825230 2.428906 1.384945 0.000000 30 C 2.443037 2.785964 2.380684 1.390371 0.000000 31 C 1.394892 2.378973 2.720461 2.394073 1.384330 32 H 5.559484 5.492241 6.269422 7.036824 7.090479 33 H 3.050297 3.544381 3.919080 3.900297 3.446102 34 H 3.196759 3.609105 4.993407 5.876965 5.634948 35 H 2.758584 4.040354 4.998946 5.056114 4.099885 36 H 7.296891 8.316113 9.604976 10.031451 9.209827 37 H 8.304330 9.118061 10.486853 11.128779 10.479973 38 H 10.013642 10.597175 11.981306 12.807136 12.337474 39 H 8.132133 8.174737 9.462008 10.593115 10.567508 40 H 5.898510 6.137719 7.480746 8.486499 8.320688 41 H 2.146015 1.081635 2.146005 3.402925 3.867492 42 H 3.908197 3.404883 2.147725 1.083149 2.162168 43 H 3.410117 3.868855 3.377245 2.162212 1.083385 44 H 2.752595 3.992841 4.928334 4.987645 4.059000 45 H 3.461388 4.469171 5.690013 6.121632 5.430991 46 H 3.332622 3.678796 4.771052 5.476491 5.248556 47 H 4.010188 4.743186 5.666938 5.990126 5.425559 48 H 2.668758 3.206042 3.956896 4.271166 3.875728 31 32 33 34 35 31 C 0.000000 32 H 6.399480 0.000000 33 H 2.983970 4.162752 0.000000 34 H 4.434796 5.025715 4.940377 0.000000 35 H 2.824128 7.125433 4.717693 3.490694 0.000000 36 H 7.846298 8.835925 8.537799 5.235216 5.212411 37 H 9.101303 8.414947 9.217807 5.621930 6.805935 38 H 10.990789 9.137033 10.836256 6.999028 8.928065 39 H 9.422772 7.413707 9.463243 4.996138 8.072546 40 H 7.125081 6.524798 7.563564 2.752427 5.624303 41 H 3.367012 5.154207 4.127464 3.169441 4.522728 42 H 3.386776 7.795119 4.662221 6.930373 6.063411 43 H 2.135580 7.883024 3.961647 6.556501 4.572554 44 H 2.821620 5.161122 2.695780 3.633755 2.562233 45 H 4.113871 4.605771 3.796532 2.540132 3.069901 46 H 4.259130 7.390047 6.180780 2.647750 3.061460 47 H 4.432619 8.586561 6.758265 3.888965 2.512448 48 H 3.076754 7.833173 5.641051 3.742663 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.336468 0.000000 38 H 4.726743 2.457426 0.000000 39 H 6.291732 4.957404 4.303564 0.000000 40 H 4.747436 4.298125 4.956611 2.472100 0.000000 41 H 8.219036 8.789621 10.064638 7.332701 5.455240 42 H 11.095387 12.211839 13.878479 11.571536 9.507916 43 H 9.719925 11.123888 13.085474 11.529378 9.238963 44 H 5.986044 6.999785 8.944912 8.242300 6.076062 45 H 4.836448 5.446872 7.240664 6.598904 4.561452 46 H 5.816235 6.899013 8.476036 6.381641 4.041388 47 H 5.392961 7.007691 8.909133 7.557310 5.158978 48 H 6.714234 8.125807 9.937056 8.086504 5.700851 41 42 43 44 45 41 H 0.000000 42 H 4.287935 0.000000 43 H 4.950468 2.518464 0.000000 44 H 4.475607 5.984566 4.538763 0.000000 45 H 4.538487 7.176768 6.087502 1.771896 0.000000 46 H 3.518400 6.436390 6.082921 4.762019 4.411401 47 H 4.912079 6.909608 6.005901 4.906565 4.852928 48 H 3.564025 5.172432 4.573867 4.423889 4.756175 46 47 48 46 H 0.000000 47 H 1.775985 0.000000 48 H 1.774666 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): 0.2319025 0.0729762 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4640869345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4216310796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.001093 -0.000176 0.000087 Rot= 1.000000 0.000003 0.000012 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3633 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3633 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752767 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015628 -0.000006091 0.000024403 2 9 0.000009813 -0.000007482 -0.000005894 3 9 -0.000003738 0.000005823 0.000003687 4 8 -0.000040728 0.000001514 0.000042248 5 7 -0.000000696 0.000011741 0.000019793 6 7 0.000014737 -0.000012393 0.000005284 7 7 -0.000004964 0.000004298 -0.000011747 8 7 -0.000011935 0.000023490 -0.000046314 9 7 -0.000014161 -0.000001872 -0.000007399 10 6 -0.000030969 -0.000022293 -0.000014336 11 6 0.000049331 0.000022549 -0.000003861 12 6 0.000008430 -0.000022595 0.000002325 13 6 -0.000003455 0.000015261 -0.000014815 14 6 -0.000001345 -0.000036661 0.000017963 15 6 0.000031228 0.000005756 0.000000476 16 6 0.000047006 0.000004186 -0.000010852 17 6 0.000008156 -0.000002415 0.000017832 18 6 -0.000004099 -0.000002767 0.000013148 19 6 0.000011575 0.000003517 -0.000016498 20 6 0.000000448 0.000000709 -0.000030464 21 6 0.000007886 -0.000008331 -0.000000650 22 6 0.000006125 -0.000003316 -0.000018491 23 6 0.000008787 0.000000840 0.000003426 24 6 -0.000001473 -0.000010274 0.000033225 25 6 -0.000038335 0.000010650 0.000009125 26 6 -0.000000381 0.000000611 0.000007905 27 6 -0.000015112 0.000001501 0.000029470 28 6 0.000015757 -0.000007177 -0.000034884 29 6 0.000001609 -0.000000797 0.000001355 30 6 -0.000021396 0.000002631 0.000026311 31 6 0.000002835 -0.000000022 0.000010089 32 1 0.000001448 0.000005038 0.000007389 33 1 -0.000011143 -0.000001497 -0.000003661 34 1 0.000010506 0.000002781 -0.000019083 35 1 -0.000000034 -0.000000592 -0.000006979 36 1 -0.000016473 -0.000000412 0.000001072 37 1 -0.000004354 0.000005666 0.000009067 38 1 -0.000003627 -0.000002634 -0.000000420 39 1 -0.000002948 0.000000162 -0.000001736 40 1 -0.000000308 0.000002019 -0.000008205 41 1 0.000000558 -0.000002579 -0.000011313 42 1 0.000002372 -0.000000108 -0.000008401 43 1 0.000004169 0.000003373 -0.000004322 44 1 0.000000735 0.000007730 -0.000000706 45 1 0.000009744 0.000001031 -0.000002699 46 1 -0.000023260 0.000009696 -0.000005828 47 1 -0.000010298 -0.000003784 0.000004963 48 1 -0.000003649 0.000003518 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049331 RMS 0.000014760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000048856 RMS 0.000009826 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 5.33D-08 DEPred=-1.18D-09 R=-4.51D+01 Trust test=-4.51D+01 RLast= 2.28D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00128 0.00241 0.00309 0.00471 Eigenvalues --- 0.00520 0.00619 0.00747 0.00978 0.01092 Eigenvalues --- 0.01317 0.01513 0.01675 0.01816 0.01831 Eigenvalues --- 0.01874 0.01931 0.02029 0.02104 0.02121 Eigenvalues --- 0.02157 0.02192 0.02211 0.02256 0.02268 Eigenvalues --- 0.02318 0.02348 0.02435 0.02453 0.02595 Eigenvalues --- 0.02780 0.02962 0.03357 0.03740 0.04260 Eigenvalues --- 0.04384 0.04601 0.04806 0.04964 0.05204 Eigenvalues --- 0.05420 0.05669 0.06039 0.06179 0.06392 Eigenvalues --- 0.07196 0.07523 0.07857 0.08425 0.10678 Eigenvalues --- 0.11464 0.12132 0.12542 0.13060 0.13081 Eigenvalues --- 0.13728 0.14218 0.14715 0.14968 0.15201 Eigenvalues --- 0.15345 0.15731 0.15872 0.15980 0.16198 Eigenvalues --- 0.16658 0.16830 0.17505 0.18350 0.19141 Eigenvalues --- 0.19462 0.20072 0.21102 0.21512 0.22079 Eigenvalues --- 0.22342 0.22472 0.22827 0.23254 0.23427 Eigenvalues --- 0.23771 0.24241 0.25004 0.25051 0.26158 Eigenvalues --- 0.26710 0.27151 0.27831 0.29238 0.30048 Eigenvalues --- 0.30168 0.30462 0.31212 0.31794 0.33073 Eigenvalues --- 0.33619 0.33823 0.34242 0.34447 0.34619 Eigenvalues --- 0.35052 0.35213 0.35357 0.35447 0.35507 Eigenvalues --- 0.35548 0.35696 0.35807 0.35871 0.35988 Eigenvalues --- 0.36542 0.36817 0.37286 0.38081 0.39048 Eigenvalues --- 0.39795 0.41191 0.41319 0.42676 0.43213 Eigenvalues --- 0.43816 0.44860 0.45347 0.45719 0.46268 Eigenvalues --- 0.47548 0.47783 0.48366 0.48975 0.50144 Eigenvalues --- 0.50636 0.51623 0.53397 0.54517 0.58913 Eigenvalues --- 0.59714 0.62266 1.24908 Eigenvalue 1 is 2.41D-07 Eigenvector: D63 D16 D15 D65 D67 1 0.32624 0.30765 0.30086 0.29949 0.28955 D19 D14 D18 D64 D66 1 0.22832 0.22515 0.22153 0.21356 0.18681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-4.23957285D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00989 0.48047 0.21220 0.15727 0.14017 Iteration 1 RMS(Cart)= 0.00055035 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27528 0.00001 0.00005 0.00002 0.00006 3.27534 R2 3.24657 -0.00002 -0.00004 0.00001 -0.00002 3.24654 R3 2.55983 -0.00001 -0.00003 0.00000 -0.00004 2.55979 R4 2.54158 -0.00001 -0.00002 0.00001 -0.00002 2.54156 R5 2.65420 -0.00002 -0.00004 0.00001 -0.00003 2.65417 R6 1.84121 -0.00002 -0.00005 -0.00001 -0.00006 1.84115 R7 2.55559 -0.00001 0.00001 0.00001 0.00003 2.55562 R8 2.54002 0.00002 0.00006 0.00000 0.00006 2.54007 R9 2.73571 0.00001 0.00004 0.00000 0.00004 2.73576 R10 2.49459 -0.00001 -0.00003 0.00000 -0.00004 2.49455 R11 2.56894 0.00001 0.00002 0.00000 0.00003 2.56897 R12 2.49742 -0.00002 -0.00005 -0.00001 -0.00006 2.49736 R13 2.46233 -0.00005 -0.00008 -0.00002 -0.00009 2.46224 R14 2.60711 0.00002 0.00006 0.00000 0.00006 2.60717 R15 2.19184 -0.00001 -0.00001 0.00000 -0.00001 2.19183 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04250 R17 2.04177 0.00001 0.00003 0.00000 0.00003 2.04180 R18 2.93582 0.00000 -0.00003 0.00000 -0.00004 2.93578 R19 2.06047 0.00000 0.00002 0.00000 0.00002 2.06049 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95517 -0.00001 0.00004 -0.00001 0.00003 2.95520 R22 2.88420 -0.00001 -0.00007 0.00000 -0.00007 2.88413 R23 2.90173 -0.00001 -0.00003 0.00001 -0.00002 2.90171 R24 2.84695 -0.00003 -0.00011 0.00000 -0.00011 2.84684 R25 2.06378 0.00000 -0.00001 0.00000 0.00000 2.06378 R26 2.06372 -0.00002 -0.00007 0.00000 -0.00007 2.06365 R27 2.06420 0.00001 0.00004 0.00000 0.00003 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58136 R30 2.04047 0.00001 0.00002 0.00000 0.00002 2.04049 R31 2.78682 -0.00004 -0.00010 0.00000 -0.00010 2.78673 R32 2.71261 -0.00002 -0.00005 -0.00001 -0.00006 2.71254 R33 2.64608 0.00000 0.00002 0.00000 0.00002 2.64610 R34 2.64546 -0.00004 -0.00008 0.00001 -0.00007 2.64538 R35 2.61843 0.00000 -0.00002 0.00000 -0.00002 2.61841 R36 2.04918 0.00001 0.00003 0.00000 0.00003 2.04921 R37 2.64505 -0.00001 -0.00001 -0.00001 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64408 -0.00003 -0.00007 0.00000 -0.00007 2.64401 R40 2.61935 0.00001 0.00003 -0.00001 0.00002 2.61938 R41 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63384 0.00000 -0.00002 0.00000 -0.00002 2.63381 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00002 2.63595 R45 2.61778 0.00002 0.00006 0.00000 0.00006 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00000 2.61717 R48 2.62742 0.00002 0.00004 0.00000 0.00005 2.62747 R49 2.04685 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61600 -0.00001 -0.00003 0.00000 -0.00003 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56329 0.00002 0.00005 -0.00001 0.00004 1.56333 A2 1.86040 0.00002 0.00015 -0.00002 0.00013 1.86053 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11311 -0.00001 -0.00002 0.00001 -0.00001 2.11310 A5 2.25541 0.00001 0.00003 -0.00002 0.00001 2.25542 A6 1.78843 -0.00001 -0.00003 -0.00001 -0.00004 1.78839 A7 1.78576 -0.00001 -0.00003 0.00000 -0.00003 1.78572 A8 1.95765 -0.00001 -0.00001 0.00001 0.00000 1.95765 A9 2.00885 0.00002 0.00005 0.00001 0.00006 2.00891 A10 2.12279 -0.00001 -0.00001 0.00000 -0.00002 2.12278 A11 2.15152 -0.00001 -0.00004 -0.00001 -0.00005 2.15147 A12 1.92892 0.00000 0.00002 0.00000 0.00002 1.92894 A13 2.14447 -0.00001 -0.00010 0.00001 -0.00009 2.14438 A14 2.20977 0.00001 0.00008 -0.00001 0.00007 2.20984 A15 1.95444 0.00001 0.00005 0.00001 0.00006 1.95451 A16 1.90061 -0.00001 -0.00006 -0.00002 -0.00008 1.90053 A17 1.86042 -0.00001 -0.00006 0.00002 -0.00004 1.86038 A18 1.93131 0.00000 0.00006 -0.00002 0.00004 1.93134 A19 1.91792 0.00000 -0.00004 0.00002 -0.00002 1.91790 A20 1.89702 0.00000 0.00005 -0.00001 0.00004 1.89706 A21 1.91361 -0.00001 -0.00011 0.00002 -0.00009 1.91352 A22 1.92953 -0.00001 -0.00008 -0.00001 -0.00010 1.92944 A23 1.86961 0.00002 0.00006 -0.00001 0.00005 1.86966 A24 1.91486 0.00002 0.00012 0.00001 0.00013 1.91499 A25 1.90805 0.00000 0.00006 -0.00001 0.00006 1.90810 A26 1.92761 -0.00001 -0.00006 0.00000 -0.00005 1.92755 A27 1.94416 0.00000 -0.00001 -0.00001 -0.00003 1.94414 A28 1.92668 -0.00002 -0.00006 0.00000 -0.00005 1.92663 A29 1.88489 0.00000 0.00001 0.00002 0.00002 1.88491 A30 1.91473 0.00001 0.00009 0.00000 0.00010 1.91483 A31 1.90229 -0.00001 -0.00009 0.00000 -0.00009 1.90220 A32 1.88991 0.00001 0.00006 -0.00001 0.00005 1.88995 A33 1.92280 0.00001 0.00009 -0.00001 0.00008 1.92288 A34 1.92532 0.00000 -0.00005 0.00001 -0.00004 1.92528 A35 1.92880 0.00000 -0.00003 0.00003 0.00000 1.92880 A36 1.89868 0.00000 -0.00003 0.00000 -0.00004 1.89864 A37 1.89667 0.00000 0.00003 -0.00001 0.00002 1.89669 A38 1.89082 0.00000 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-3.10954 0.00000 -0.00015 0.00002 -0.00013 -3.10967 D102 0.02727 0.00000 -0.00003 0.00001 -0.00002 0.02726 D103 0.00179 0.00000 -0.00002 0.00000 -0.00001 0.00177 D104 3.13860 0.00000 0.00010 -0.00001 0.00010 3.13870 D105 -0.02216 0.00000 0.00008 -0.00004 0.00003 -0.02212 D106 3.10862 0.00000 0.00016 -0.00003 0.00013 3.10875 D107 -3.13272 0.00000 -0.00007 -0.00003 -0.00009 -3.13281 D108 -0.00195 0.00000 0.00002 -0.00001 0.00001 -0.00194 D109 3.13922 0.00000 -0.00008 0.00000 -0.00008 3.13915 D110 -0.00046 0.00000 0.00000 0.00000 0.00001 -0.00045 D111 0.00244 0.00000 -0.00020 0.00001 -0.00019 0.00225 D112 -3.13724 0.00000 -0.00012 0.00001 -0.00011 -3.13734 D113 -3.14050 0.00000 0.00009 0.00000 0.00009 -3.14041 D114 0.00054 0.00000 0.00012 -0.00001 0.00012 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14021 0.00000 0.00004 -0.00001 0.00003 3.14024 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14033 0.00000 -0.00004 0.00000 -0.00004 -3.14036 D120 0.00014 0.00000 -0.00004 0.00001 -0.00003 0.00010 D121 3.13166 0.00000 0.00008 0.00003 0.00010 3.13176 D122 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00071 D123 -0.00882 0.00000 0.00008 0.00002 0.00010 -0.00873 D124 -3.13978 0.00000 -0.00001 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002487 0.000006 NO RMS Displacement 0.000550 0.000004 NO Predicted change in Energy=-5.381689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993007 7.927591 6.677368 2 9 0 -2.006562 10.812543 2.835716 3 9 0 2.412444 9.468864 0.000252 4 8 0 1.072966 8.393273 4.471644 5 7 0 1.117224 11.170006 5.084209 6 7 0 2.152416 10.906774 5.913667 7 7 0 2.698849 12.551810 4.461598 8 7 0 -0.511467 7.358226 6.486336 9 7 0 3.789870 4.281836 11.978455 10 6 0 3.071664 11.759953 5.501814 11 6 0 1.463148 12.146077 4.227264 12 6 0 -0.104764 10.396169 5.145507 13 6 0 -0.064418 9.169018 4.193677 14 6 0 -1.365238 8.319613 4.372347 15 6 0 -1.373986 7.104462 3.433649 16 6 0 -1.499491 7.859398 5.800518 17 6 0 -2.209387 7.235413 8.040580 18 6 0 -0.891050 7.006951 7.765384 19 6 0 2.997845 4.744133 11.268337 20 6 0 0.109581 6.428774 8.681412 21 6 0 -0.108512 6.398176 10.064243 22 6 0 0.832737 5.843338 10.916357 23 6 0 2.017460 5.316010 10.389575 24 6 0 2.251248 5.348810 9.010484 25 6 0 1.300527 5.902452 8.167322 26 6 0 0.062715 9.652297 2.751592 27 6 0 1.188225 9.325159 1.997432 28 6 0 1.313620 9.799310 0.701856 29 6 0 0.353467 10.600007 0.105982 30 6 0 -0.775056 10.932514 0.846977 31 6 0 -0.898857 10.457770 2.141435 32 1 0 4.043070 11.817326 5.972239 33 1 0 0.793012 12.525692 3.469480 34 1 0 0.904149 7.945967 5.320565 35 1 0 -2.219754 8.957316 4.136058 36 1 0 -2.757931 7.021686 8.945759 37 1 0 -1.011719 6.825198 10.485887 38 1 0 0.658109 5.825120 11.985902 39 1 0 3.169973 4.940368 8.605346 40 1 0 1.475348 5.924145 7.098169 41 1 0 1.961397 8.704978 2.430458 42 1 0 0.486037 10.953475 -0.909263 43 1 0 -1.558268 11.555882 0.432591 44 1 0 -0.946218 11.045084 4.901062 45 1 0 -0.209912 10.061529 6.177854 46 1 0 -0.494941 6.482347 3.614754 47 1 0 -2.270704 6.503270 3.600026 48 1 0 -1.365221 7.426901 2.390084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904520 0.000000 3 F 8.728018 5.419681 0.000000 4 O 4.649108 4.244128 4.790036 0.000000 5 N 5.472239 3.865429 5.515261 2.843843 0.000000 6 N 5.994510 5.174917 6.091279 3.092302 1.352374 7 N 7.660957 5.273465 5.430487 4.465090 2.190563 8 N 2.553176 5.243533 7.421141 2.764187 4.375872 9 N 9.348822 12.642724 13.125545 8.979850 10.105472 10 C 7.269742 5.813264 5.995902 4.048528 2.083811 11 C 6.607265 3.969081 5.092766 3.780939 1.344148 12 C 4.096635 3.020818 5.802575 2.419242 1.447700 13 C 4.035653 2.883949 4.879505 1.404524 2.488629 14 C 2.848936 2.997871 5.891254 2.441336 3.846310 15 C 3.717592 3.808877 5.631666 2.953987 5.045703 16 C 1.733236 4.215239 7.178907 2.944225 4.280236 17 C 1.717998 6.318830 9.539209 4.985156 5.940327 18 C 2.539602 6.326810 8.790413 4.077740 5.343490 19 C 8.191563 11.531643 12.232560 7.950875 9.114385 20 C 3.986062 7.607080 9.481976 4.744419 6.036099 21 C 4.704289 8.679910 10.819808 6.054210 7.005250 22 C 6.078606 9.902090 11.610394 6.934998 7.903687 23 C 6.760592 10.171795 11.195546 6.736729 7.951516 24 C 6.292516 9.279499 9.908840 5.590901 7.112522 25 C 4.975498 7.966923 8.980907 4.462511 6.106252 26 C 5.265337 2.373848 3.622809 2.358883 2.975992 27 C 6.429440 3.622388 2.346933 2.646398 3.596761 28 C 7.599810 4.074753 1.344937 4.030652 4.595910 29 C 7.843711 3.614741 2.351606 4.944326 5.068625 30 C 6.924040 2.342238 3.608237 4.795950 4.646639 31 C 5.600175 1.354585 4.065380 3.685120 3.637551 32 H 8.070540 6.888063 6.621092 4.774667 3.125412 33 H 6.765132 3.342776 4.899215 4.261408 2.133154 34 H 4.126630 4.781629 5.735843 0.974293 3.239705 35 H 2.848949 2.275568 6.230878 3.357494 4.114657 36 H 2.453879 7.229646 10.618077 6.047704 6.865636 37 H 4.432334 8.684109 11.342945 6.555599 7.251750 38 H 6.777282 10.756429 12.649521 7.951829 8.741393 39 H 7.114978 9.724587 9.753398 5.779921 7.444500 40 H 4.914983 7.361293 7.988968 3.627276 5.630572 41 H 6.571659 4.511182 2.587057 2.247868 3.719057 42 H 8.877876 4.500864 2.596600 5.987761 6.030504 43 H 7.363438 2.555099 4.506563 5.765365 5.380028 44 H 4.130783 2.333251 6.146789 3.360596 2.075317 45 H 3.542431 3.868057 6.737268 2.709245 2.045989 46 H 4.208167 4.652150 5.516955 2.616147 5.170349 47 H 3.467052 4.384493 6.609462 3.938521 5.954769 48 H 4.613153 3.474547 4.914434 3.348361 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261247 0.000000 8 N 4.473971 6.432651 0.000000 9 N 9.129771 11.228800 7.624242 0.000000 10 C 1.320058 1.359440 5.760495 9.918918 0.000000 11 C 2.203388 1.321547 5.650312 11.284542 2.088275 12 C 2.438370 3.602050 3.345493 9.962050 3.475133 13 C 3.300381 4.376152 2.955520 9.967089 4.273075 14 C 4.630654 5.868241 2.474295 10.036517 5.726930 15 C 5.748355 6.878827 3.182331 10.375276 6.761265 16 C 4.757702 6.437196 1.302962 8.884999 6.016561 17 C 6.085062 8.072420 2.305145 7.760256 7.403127 18 C 5.282060 7.385650 1.379653 6.862015 6.589224 19 C 8.207642 10.362476 6.481998 1.159867 9.081848 20 C 5.646775 7.874180 2.463320 5.387427 6.877881 21 C 6.531962 8.782830 3.726324 4.831200 7.725149 22 C 7.239257 9.494729 4.871022 3.508701 8.326848 23 C 7.163003 9.378806 5.079508 2.595284 8.156344 24 C 6.363254 8.530880 4.247550 3.509223 7.354359 25 C 5.554090 7.739616 2.868504 4.831973 6.674741 26 C 3.992403 4.275569 4.420493 11.307898 4.589085 27 C 4.332213 4.331902 5.187295 11.481485 4.664360 28 C 5.393795 4.861149 6.538351 12.795938 5.474891 29 C 6.087654 5.318058 7.208756 13.881058 6.152160 30 C 5.851675 5.268359 6.681869 13.746995 6.095032 31 C 4.872536 4.765674 5.351206 12.525706 5.362169 32 H 2.099311 2.151380 6.394660 9.639624 1.080843 33 H 3.231551 2.148765 6.124197 12.220678 3.147854 34 H 3.267463 5.017226 1.925728 8.129007 4.390610 35 H 5.106481 6.100738 3.316495 10.930640 6.141592 36 H 6.956939 8.970308 3.347928 7.718661 8.264146 37 H 6.897551 9.102442 4.065806 5.634866 8.115836 38 H 8.057803 10.296996 5.827826 3.491377 9.115420 39 H 6.624089 8.679093 4.887663 3.492249 7.493218 40 H 5.166048 7.237016 2.525542 5.645475 6.257254 41 H 4.125184 4.412196 4.937504 10.680438 4.472001 42 H 7.023629 6.024728 8.283459 14.883527 6.959725 43 H 6.650768 5.945402 7.440694 14.656784 6.868401 44 H 3.262826 3.968609 4.036709 10.874813 4.124962 45 H 2.522862 4.196180 2.737506 9.113182 3.756383 46 H 5.645268 6.910558 3.002236 9.651599 6.643401 47 H 6.656408 7.875506 3.486638 10.576550 7.732425 48 H 6.074449 6.860942 4.184840 11.331517 6.938598 11 12 13 14 15 11 C 0.000000 12 C 2.522637 0.000000 13 C 3.346262 1.553547 0.000000 14 C 4.760529 2.549246 1.563823 0.000000 15 C 5.839267 3.921316 2.560274 1.535521 0.000000 16 C 5.443158 2.968082 2.521205 1.506484 2.487519 17 C 7.221047 4.775067 4.810237 3.917143 4.683894 18 C 6.668670 4.355318 4.256165 3.668873 4.359663 19 C 10.330575 8.891611 8.888637 8.909278 9.277197 20 C 7.372865 5.318721 5.261081 4.931369 5.495138 21 C 8.341391 6.338605 6.491767 6.137504 6.787123 22 C 9.212269 7.410120 7.553771 7.333969 7.902593 23 C 9.215810 7.603427 7.587426 7.528035 7.942630 24 C 8.348840 6.779725 6.569469 6.589155 6.879370 25 C 7.384670 5.594613 5.321971 5.229800 5.568259 26 C 3.218347 2.512414 1.526215 2.538099 3.003461 27 C 3.606288 3.567809 2.533177 3.629258 3.682273 28 C 4.237708 4.702562 3.806451 4.778942 4.684882 29 C 4.539459 5.064418 4.351047 5.133810 5.126040 30 C 4.231859 4.383414 3.849068 4.427618 4.658709 31 C 3.574931 3.107866 2.562981 3.125091 3.624947 32 H 3.131935 4.461804 5.200796 6.636523 7.615774 33 H 1.080475 2.854809 3.539338 4.812932 5.838399 34 H 4.375923 2.655567 1.924539 2.487739 3.075464 35 H 4.872400 2.749994 2.166474 1.092106 2.154478 36 H 8.145004 5.733092 5.869270 4.953817 5.683794 37 H 8.579457 6.487993 6.781060 6.303461 7.067056 38 H 10.039873 8.262413 8.510139 8.263331 8.882970 39 H 8.602505 7.242938 6.914158 7.064398 7.216461 40 H 6.852348 5.129195 4.619107 4.608395 4.789630 41 H 3.913812 3.807970 2.725473 3.871168 3.833122 42 H 5.362923 6.108999 5.433901 6.185455 6.093888 43 H 4.886392 5.066477 4.698349 5.102193 5.371727 44 H 2.733356 1.090362 2.190340 2.807723 4.226676 45 H 3.308969 1.090312 2.180528 2.762047 4.198806 46 H 6.023878 4.220597 2.781852 2.169542 1.092037 47 H 6.795318 4.715344 3.510887 2.171509 1.092344 48 H 5.800476 4.242365 2.824891 2.174006 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431294 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734853 6.613634 5.702151 0.000000 20 C 3.596574 2.537508 1.474673 4.227560 0.000000 21 C 4.716920 3.034774 2.503543 3.719564 1.400257 22 C 5.972904 4.411631 3.775456 2.453535 2.420882 23 C 6.316423 5.202703 4.266743 1.435417 2.792144 24 C 5.538500 4.939358 3.764804 2.453760 2.421023 25 C 4.155899 3.756641 2.486862 3.720065 1.399877 26 C 3.866643 6.243170 5.748533 10.258656 6.749524 27 C 4.882185 7.240887 6.554902 10.498105 7.363974 28 C 6.137850 8.534754 7.908935 11.833932 8.745487 29 C 6.585752 8.991471 8.551333 12.879525 9.539217 30 C 5.874216 8.214243 7.955366 12.693919 9.079902 31 C 4.527824 6.848430 6.598258 11.451213 7.747326 32 H 6.812830 8.022791 7.120436 8.897820 7.200586 33 H 5.697684 7.608969 7.193563 11.235484 8.050076 34 H 2.452617 4.194935 3.175158 7.071867 3.772070 35 H 2.120054 4.267359 4.329132 9.789977 5.699085 36 H 3.489695 1.079782 2.208789 6.611397 2.940076 37 H 4.822880 2.753581 2.729237 4.584721 2.161156 38 H 6.859482 5.077108 4.648590 2.675406 3.403665 39 H 6.179942 5.875688 4.633380 2.675754 3.403989 40 H 3.778725 4.023038 2.686537 4.593553 2.150960 41 H 4.904085 7.143426 6.283405 9.740156 6.905415 42 H 7.650934 10.059273 9.629170 13.898167 10.611111 43 H 6.517829 8.773364 8.654929 13.585709 9.854542 44 H 3.356148 5.095661 4.951151 9.787738 6.059379 45 H 2.579685 3.931231 3.509223 8.029783 4.423436 46 H 2.771814 4.805661 4.202361 8.590592 5.102876 47 H 2.697409 4.500924 4.416711 9.468641 5.611754 48 H 3.440369 5.716414 5.412489 10.249730 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407629 1.399693 0.000000 24 C 2.789273 2.426743 1.399152 0.000000 25 C 2.414424 2.789178 2.407554 1.386114 0.000000 26 C 8.005841 9.042372 8.997956 7.904645 6.702511 27 C 8.678836 9.581058 9.337504 8.131683 7.056563 28 C 10.062030 10.964351 10.698003 9.472032 8.421333 29 C 10.818306 11.820313 11.680829 10.510319 9.378120 30 C 10.293808 11.396364 11.419476 10.343071 9.121240 31 C 8.937328 10.064326 10.147631 9.121868 7.867625 32 H 7.959102 8.392798 8.116838 7.367717 6.879365 33 H 9.047104 10.005568 10.068093 9.183508 8.136006 34 H 5.091524 5.978213 5.818161 4.709077 3.526627 35 H 6.793373 8.061452 8.385676 7.534667 6.162440 36 H 2.942650 4.262001 5.272408 5.281532 4.281323 37 H 1.084396 2.133395 3.385683 3.873434 3.402012 38 H 2.146829 1.083861 2.157611 3.408530 3.873014 39 H 3.873248 3.408635 2.157051 1.083982 2.147626 40 H 3.395719 3.872730 3.390733 2.142424 1.083569 41 H 8.238964 9.026258 8.650769 7.392201 6.418918 42 H 11.896304 12.887163 12.719670 11.529511 10.419243 43 H 11.021453 12.176182 12.282645 11.252573 9.998002 44 H 6.996709 8.149025 8.469324 7.717427 6.493303 45 H 5.341765 6.429126 6.724561 6.024186 4.851528 46 H 6.461603 7.448789 7.319201 6.159575 4.928069 47 H 6.817053 7.974681 8.117629 7.145200 5.828796 48 H 7.844125 8.946285 8.938135 7.824769 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405783 1.385301 0.000000 29 C 2.825232 2.428917 1.384946 0.000000 30 C 2.443025 2.785966 2.380710 1.390395 0.000000 31 C 1.394883 2.378961 2.720480 2.394079 1.384315 32 H 5.559060 5.491824 6.268909 7.036193 7.089819 33 H 3.050425 3.544931 3.919686 3.900588 3.445951 34 H 3.196748 3.609166 4.993497 5.876993 5.634907 35 H 2.758516 4.040217 4.998743 5.055829 4.099587 36 H 7.296840 8.316092 9.604929 10.031292 9.209595 37 H 8.304590 9.118301 10.487125 11.129031 10.480202 38 H 10.013704 10.597208 11.981384 12.807218 12.337547 39 H 8.131652 8.174243 9.461528 10.592611 10.566994 40 H 5.898083 6.137333 7.480366 8.486046 8.320185 41 H 2.146051 1.081633 2.145982 3.402904 3.867493 42 H 3.908212 3.404901 2.147719 1.083161 2.162215 43 H 3.410130 3.868859 3.377246 2.162198 1.083386 44 H 2.752821 3.993126 4.928707 4.987992 4.059257 45 H 3.461368 4.469111 5.690032 6.121681 5.431045 46 H 3.332358 3.678363 4.770546 5.475983 5.248146 47 H 4.010119 4.742947 5.666626 5.989813 5.425352 48 H 2.668722 3.205876 3.956593 4.270785 3.875409 31 32 33 34 35 31 C 0.000000 32 H 6.398914 0.000000 33 H 2.983694 4.162747 0.000000 34 H 4.434732 5.026422 4.940925 0.000000 35 H 2.823943 7.125600 4.717456 3.490652 0.000000 36 H 7.846124 8.837058 8.537735 5.235185 5.212439 37 H 9.101549 8.416961 9.218603 5.622030 6.806291 38 H 10.990865 9.139400 10.837218 6.998946 8.928202 39 H 9.422274 7.415396 9.463836 4.995736 8.072147 40 H 7.124592 6.526139 7.563953 2.752074 5.623878 41 H 3.367026 5.154055 4.128262 3.169636 4.522695 42 H 3.386799 7.794472 4.662563 6.930416 6.063103 43 H 2.135608 7.882325 3.961281 6.556468 4.572284 44 H 2.821829 5.161082 2.695653 3.633781 2.562401 45 H 4.113919 4.605753 3.796478 2.540015 3.070452 46 H 4.258850 7.390079 6.180772 2.647532 3.061407 47 H 4.432553 8.586636 6.758178 3.888614 2.512423 48 H 3.076604 7.833089 5.640987 3.742618 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726898 2.457341 0.000000 39 H 6.291884 4.957375 4.303534 0.000000 40 H 4.747508 4.298143 4.956573 2.472075 0.000000 41 H 8.219165 8.789933 10.064723 7.332271 5.454980 42 H 11.095213 12.212099 13.878577 11.571030 9.507463 43 H 9.719679 11.124156 13.085601 11.528886 9.238464 44 H 5.985784 7.000143 8.945214 8.242106 6.075794 45 H 4.836770 5.447557 7.241135 6.598684 4.561252 46 H 5.816496 6.899063 8.475706 6.380854 4.040768 47 H 5.392866 7.007407 8.908465 7.556246 5.158032 48 H 6.714217 8.125825 9.936764 8.085809 5.700278 41 42 43 44 45 41 H 0.000000 42 H 4.287908 0.000000 43 H 4.950471 2.518461 0.000000 44 H 4.475958 5.984949 4.539025 0.000000 45 H 4.538479 7.176847 6.087627 1.771927 0.000000 46 H 3.517988 6.435839 6.082563 4.762017 4.411492 47 H 4.911831 6.909242 6.005755 4.906631 4.853170 48 H 3.563916 5.171999 4.573568 4.424005 4.756385 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774651 1.771144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729726 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4732723915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308159158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000910 0.000100 -0.000012 Rot= 1.000000 -0.000001 -0.000010 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003211 -0.000000277 0.000002192 2 9 -0.000001225 0.000003090 0.000002574 3 9 -0.000003711 -0.000000226 0.000001216 4 8 -0.000000692 0.000005779 -0.000003830 5 7 0.000003113 -0.000003755 0.000003608 6 7 -0.000004423 0.000000299 -0.000005276 7 7 0.000003421 0.000002227 0.000005075 8 7 0.000006420 -0.000005600 0.000003098 9 7 0.000001232 -0.000004047 -0.000001342 10 6 0.000006487 -0.000001884 -0.000002158 11 6 0.000003334 -0.000003838 -0.000004098 12 6 -0.000000718 0.000005126 0.000002450 13 6 0.000006148 -0.000004873 -0.000000756 14 6 -0.000002606 0.000001564 -0.000001580 15 6 -0.000001249 -0.000001174 0.000000925 16 6 -0.000008465 0.000002948 -0.000000979 17 6 0.000001331 0.000001864 0.000001531 18 6 -0.000001731 0.000002392 -0.000000967 19 6 0.000002349 -0.000003106 0.000001618 20 6 0.000001688 -0.000000584 -0.000001047 21 6 -0.000000510 -0.000001034 -0.000000405 22 6 -0.000002977 0.000000894 0.000001735 23 6 -0.000001403 -0.000001729 -0.000003931 24 6 0.000001390 -0.000004075 -0.000003480 25 6 -0.000003621 0.000003717 0.000000019 26 6 -0.000000983 0.000001938 0.000001081 27 6 -0.000002468 0.000001309 0.000000454 28 6 0.000001525 0.000000521 -0.000005093 29 6 -0.000001046 -0.000000271 0.000003970 30 6 -0.000001145 0.000001709 -0.000000032 31 6 0.000001408 0.000000160 -0.000002714 32 1 0.000001857 -0.000002586 -0.000000805 33 1 0.000000254 -0.000000753 -0.000000055 34 1 -0.000001646 -0.000002105 0.000004299 35 1 0.000000752 0.000002085 0.000001137 36 1 -0.000000746 0.000002253 -0.000000113 37 1 0.000002055 -0.000000218 -0.000000432 38 1 0.000001236 -0.000001107 -0.000000781 39 1 -0.000001244 -0.000002237 -0.000001595 40 1 -0.000001194 -0.000001849 -0.000000785 41 1 -0.000000542 -0.000001131 -0.000000533 42 1 -0.000001052 0.000000796 0.000000170 43 1 0.000000882 0.000001487 0.000000793 44 1 0.000000375 0.000000562 0.000002334 45 1 0.000002106 -0.000000951 -0.000000919 46 1 -0.000002510 0.000000870 0.000000216 47 1 -0.000002352 0.000002674 0.000001314 48 1 -0.000002315 0.000003147 0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008465 RMS 0.000002562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007080 RMS 0.000001321 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -5.16D-08 DEPred=-5.38D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 2.10D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00002 0.00167 0.00241 0.00282 0.00382 Eigenvalues --- 0.00493 0.00590 0.00801 0.00872 0.01121 Eigenvalues --- 0.01429 0.01507 0.01690 0.01804 0.01852 Eigenvalues --- 0.01872 0.01927 0.02065 0.02106 0.02130 Eigenvalues --- 0.02162 0.02193 0.02208 0.02258 0.02271 Eigenvalues --- 0.02304 0.02353 0.02450 0.02507 0.02638 Eigenvalues --- 0.02767 0.02918 0.03321 0.03854 0.04304 Eigenvalues --- 0.04361 0.04682 0.04826 0.05072 0.05288 Eigenvalues --- 0.05451 0.05664 0.06105 0.06231 0.06731 Eigenvalues --- 0.07214 0.07561 0.07915 0.08593 0.10808 Eigenvalues --- 0.11536 0.11966 0.12314 0.13037 0.13219 Eigenvalues --- 0.13852 0.14568 0.14736 0.15196 0.15287 Eigenvalues --- 0.15649 0.15765 0.15868 0.16008 0.16222 Eigenvalues --- 0.16583 0.16903 0.17699 0.18514 0.18819 Eigenvalues --- 0.19378 0.21071 0.21133 0.21598 0.21973 Eigenvalues --- 0.22321 0.22518 0.22768 0.23403 0.23656 Eigenvalues --- 0.23878 0.24197 0.24924 0.25207 0.25866 Eigenvalues --- 0.26592 0.26741 0.27678 0.29385 0.30074 Eigenvalues --- 0.30179 0.30495 0.31553 0.32016 0.33279 Eigenvalues --- 0.33705 0.33813 0.34319 0.34475 0.34621 Eigenvalues --- 0.35011 0.35243 0.35381 0.35434 0.35500 Eigenvalues --- 0.35555 0.35704 0.35836 0.35888 0.36204 Eigenvalues --- 0.36528 0.36830 0.37350 0.38134 0.38992 Eigenvalues --- 0.39667 0.41296 0.41541 0.42933 0.43619 Eigenvalues --- 0.44163 0.44924 0.45076 0.45684 0.46589 Eigenvalues --- 0.47556 0.47985 0.48255 0.48793 0.50071 Eigenvalues --- 0.51091 0.51697 0.53373 0.54729 0.58945 Eigenvalues --- 0.59891 0.62250 1.25048 Eigenvalue 1 is 2.18D-05 Eigenvector: D66 D68 D64 D57 D60 1 -0.31936 -0.29944 -0.27480 0.17239 0.16395 D58 D49 D74 D59 D26 1 0.15595 -0.15594 0.15442 0.15338 -0.14856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-9.30864643D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22992 0.01279 0.69979 -0.23502 0.29252 Iteration 1 RMS(Cart)= 0.00021162 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00000 -0.00002 0.00004 0.00002 3.27536 R2 3.24654 0.00000 -0.00001 0.00001 0.00001 3.24655 R3 2.55979 0.00000 0.00000 -0.00001 0.00000 2.55979 R4 2.54156 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65417 0.00000 -0.00001 0.00002 0.00000 2.65417 R6 1.84115 0.00001 0.00002 0.00000 0.00001 1.84116 R7 2.55562 -0.00001 -0.00001 0.00003 0.00002 2.55563 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00000 0.00001 -0.00001 0.00000 2.49736 R13 2.46224 0.00001 0.00002 -0.00003 -0.00001 2.46223 R14 2.60717 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00001 0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06049 0.00000 0.00000 -0.00001 -0.00001 2.06047 R20 2.06039 0.00000 0.00000 0.00000 -0.00001 2.06039 R21 2.95520 0.00000 0.00001 -0.00003 -0.00002 2.95518 R22 2.88413 0.00000 0.00000 0.00003 0.00004 2.88416 R23 2.90171 0.00000 -0.00001 0.00003 0.00002 2.90174 R24 2.84684 0.00000 0.00000 0.00002 0.00002 2.84687 R25 2.06378 0.00000 0.00000 0.00000 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00001 2.06366 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00001 0.00000 2.04050 R31 2.78673 0.00000 0.00000 -0.00004 -0.00004 2.78669 R32 2.71254 0.00001 0.00001 0.00004 0.00005 2.71260 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 -0.00001 0.00000 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64504 0.00000 0.00000 0.00004 0.00004 2.64508 R38 2.04820 0.00000 0.00000 0.00001 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00004 0.00004 2.64405 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63381 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00001 0.00002 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04400 R47 2.61717 0.00000 -0.00001 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 -0.00004 -0.00003 1.56330 A2 1.86053 0.00000 -0.00001 -0.00006 -0.00006 1.86047 A3 1.91280 0.00000 0.00000 -0.00004 -0.00005 1.91275 A4 2.11310 0.00000 -0.00001 0.00000 -0.00001 2.11308 A5 2.25542 0.00000 0.00001 0.00005 0.00006 2.25548 A6 1.78839 0.00000 0.00001 0.00002 0.00003 1.78843 A7 1.78572 0.00000 0.00000 -0.00001 0.00000 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 0.00000 1.95765 A9 2.00891 0.00000 -0.00001 -0.00001 -0.00001 2.00890 A10 2.12278 0.00000 0.00000 -0.00001 -0.00001 2.12277 A11 2.15147 0.00000 0.00001 0.00002 0.00002 2.15150 A12 1.92894 0.00000 0.00000 0.00003 0.00003 1.92897 A13 2.14438 0.00000 -0.00001 -0.00001 -0.00002 2.14436 A14 2.20984 0.00000 0.00001 -0.00002 -0.00001 2.20983 A15 1.95451 0.00000 -0.00001 0.00002 0.00000 1.95451 A16 1.90053 0.00000 0.00002 0.00003 0.00006 1.90059 A17 1.86038 0.00000 -0.00001 -0.00004 -0.00005 1.86032 A18 1.93134 0.00000 0.00002 0.00006 0.00008 1.93142 A19 1.91790 0.00000 -0.00001 -0.00004 -0.00005 1.91785 A20 1.89706 0.00000 0.00000 -0.00004 -0.00004 1.89702 A21 1.91352 0.00000 -0.00002 -0.00006 -0.00008 1.91344 A22 1.92944 0.00000 0.00001 0.00001 0.00003 1.92946 A23 1.86966 0.00000 0.00001 0.00004 0.00005 1.86971 A24 1.91499 0.00000 0.00000 0.00000 -0.00001 1.91499 A25 1.90810 0.00000 0.00000 0.00002 0.00003 1.90813 A26 1.92755 0.00000 0.00000 -0.00002 -0.00002 1.92753 A27 1.94414 0.00000 0.00001 0.00002 0.00003 1.94416 A28 1.92663 0.00000 0.00000 0.00003 0.00003 1.92666 A29 1.88491 0.00000 -0.00001 -0.00005 -0.00006 1.88485 A30 1.91483 0.00000 0.00000 0.00002 0.00002 1.91484 A31 1.90220 0.00000 0.00000 -0.00002 -0.00002 1.90218 A32 1.88995 0.00000 0.00001 -0.00001 0.00000 1.88995 A33 1.92288 0.00000 0.00002 -0.00001 0.00000 1.92289 A34 1.92528 0.00000 -0.00001 0.00002 0.00001 1.92529 A35 1.92880 0.00000 -0.00002 -0.00002 -0.00004 1.92876 A36 1.89864 0.00000 0.00001 0.00000 0.00001 1.89865 A37 1.89669 0.00000 0.00001 0.00000 0.00001 1.89670 A38 1.89080 0.00000 0.00000 0.00000 0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00002 0.00002 1.98480 A40 2.14644 0.00000 0.00002 -0.00001 0.00001 2.14645 A41 2.15187 0.00000 -0.00001 -0.00001 -0.00002 2.15184 A42 1.92595 0.00000 -0.00001 0.00003 0.00003 1.92598 A43 2.10972 0.00000 0.00000 -0.00006 -0.00007 2.10965 A44 2.24730 0.00000 0.00001 0.00003 0.00004 2.24734 A45 1.99294 0.00000 0.00001 -0.00002 -0.00001 1.99293 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00002 0.00001 2.20845 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07940 0.00000 0.00000 -0.00002 -0.00002 2.07938 A51 2.10630 0.00000 0.00000 0.00003 0.00003 2.10632 A52 2.10031 0.00000 -0.00001 0.00003 0.00002 2.10033 A53 2.07644 0.00000 0.00001 -0.00006 -0.00005 2.07639 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00001 0.00002 0.00003 2.09920 A56 2.09604 0.00000 0.00000 -0.00002 -0.00002 2.09602 A57 2.09185 0.00000 0.00000 -0.00002 -0.00001 2.09183 A58 2.09282 0.00000 0.00000 0.00005 0.00004 2.09287 A59 2.09851 0.00000 0.00000 -0.00003 -0.00003 2.09848 A60 2.08786 0.00000 0.00000 0.00001 0.00000 2.08786 A61 2.09576 0.00000 0.00000 -0.00003 -0.00003 2.09573 A62 2.09957 0.00000 0.00000 0.00002 0.00002 2.09959 A63 2.10634 0.00000 0.00000 0.00002 0.00002 2.10636 A64 2.08528 0.00000 0.00000 0.00001 0.00001 2.08529 A65 2.09155 0.00000 0.00000 -0.00003 -0.00003 2.09152 A66 2.09927 0.00000 0.00000 0.00001 0.00001 2.09928 A67 2.13974 0.00000 0.00001 -0.00002 -0.00002 2.13972 A68 2.04376 0.00000 0.00000 0.00001 0.00000 2.04377 A69 2.09302 0.00000 0.00001 -0.00001 0.00000 2.09302 A70 2.08886 0.00000 0.00000 -0.00001 -0.00001 2.08885 A71 2.10129 0.00000 0.00000 0.00002 0.00001 2.10130 A72 2.06887 0.00000 0.00000 0.00001 0.00000 2.06888 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13828 0.00000 -0.00001 -0.00001 -0.00001 2.13827 A75 2.06198 0.00000 0.00001 0.00001 0.00001 2.06199 A76 2.10260 0.00000 0.00000 -0.00002 -0.00002 2.10258 A77 2.11861 0.00000 0.00000 0.00001 0.00001 2.11862 A78 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A79 2.11827 0.00000 0.00000 0.00002 0.00001 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08327 A81 2.08375 0.00000 0.00000 -0.00001 -0.00001 2.08374 A82 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00001 0.00000 2.14768 A84 3.14152 0.00000 0.00001 -0.00001 0.00001 3.14152 A85 3.14185 0.00000 -0.00002 0.00003 0.00000 3.14186 D1 0.00025 0.00000 0.00003 -0.00012 -0.00009 0.00016 D2 3.12753 0.00000 0.00005 0.00010 0.00015 3.12768 D3 0.00807 0.00000 -0.00001 0.00002 0.00001 0.00808 D4 -3.11313 0.00000 0.00001 0.00004 0.00006 -3.11307 D5 1.26503 0.00000 0.00005 0.00006 0.00012 1.26514 D6 -0.84837 0.00000 0.00006 0.00010 0.00016 -0.84822 D7 -2.94943 0.00000 0.00005 0.00008 0.00013 -2.94929 D8 0.00505 0.00000 0.00002 0.00004 0.00006 0.00511 D9 3.08665 0.00000 0.00010 0.00004 0.00013 3.08678 D10 -0.00602 0.00000 -0.00004 -0.00003 -0.00007 -0.00609 D11 -3.14006 0.00000 0.00000 0.00003 0.00003 -3.14003 D12 -3.08128 0.00000 -0.00012 -0.00002 -0.00014 -3.08142 D13 0.06787 0.00000 -0.00008 0.00004 -0.00004 0.06783 D14 -1.58205 0.00000 -0.00008 -0.00013 -0.00021 -1.58226 D15 2.55957 0.00000 -0.00011 -0.00024 -0.00035 2.55922 D16 0.51591 0.00000 -0.00011 -0.00020 -0.00031 0.51560 D17 1.48657 0.00000 0.00001 -0.00014 -0.00013 1.48644 D18 -0.65500 0.00000 -0.00002 -0.00025 -0.00027 -0.65527 D19 -2.69866 0.00000 -0.00002 -0.00020 -0.00023 -2.69889 D20 -0.00263 0.00000 0.00001 -0.00004 -0.00003 -0.00266 D21 3.13200 0.00000 -0.00001 0.00002 0.00001 3.13201 D22 -0.00081 0.00000 -0.00003 0.00003 -0.00001 -0.00082 D23 -3.13531 0.00000 -0.00002 -0.00003 -0.00005 -3.13536 D24 0.00406 0.00000 0.00004 0.00000 0.00004 0.00410 D25 3.13774 0.00000 0.00000 -0.00006 -0.00006 3.13768 D26 -0.00852 0.00000 -0.00003 0.00018 0.00015 -0.00837 D27 -3.13575 0.00000 -0.00005 -0.00004 -0.00009 -3.13584 D28 0.01515 0.00000 0.00002 -0.00017 -0.00015 0.01500 D29 -3.13628 0.00000 0.00000 -0.00007 -0.00007 -3.13635 D30 0.95320 0.00000 -0.00002 -0.00007 -0.00009 0.95311 D31 3.07530 0.00000 -0.00002 -0.00010 -0.00012 3.07518 D32 -1.09156 0.00000 -0.00002 -0.00010 -0.00013 -1.09169 D33 3.07717 0.00000 0.00001 0.00003 0.00004 3.07720 D34 -1.08392 0.00000 0.00001 0.00000 0.00001 -1.08390 D35 1.03240 0.00000 0.00001 0.00000 0.00001 1.03241 D36 -1.11088 0.00000 0.00001 0.00000 0.00001 -1.11087 D37 1.01122 0.00000 0.00001 -0.00003 -0.00002 1.01120 D38 3.12754 0.00000 0.00001 -0.00004 -0.00003 3.12752 D39 -1.04247 0.00000 -0.00002 -0.00015 -0.00017 -1.04263 D40 1.08932 0.00000 -0.00002 -0.00009 -0.00010 1.08922 D41 -3.13072 0.00000 -0.00002 -0.00010 -0.00012 -3.13084 D42 3.12819 0.00000 -0.00001 -0.00007 -0.00008 3.12811 D43 -1.02321 0.00000 0.00000 -0.00002 -0.00002 -1.02322 D44 1.03994 0.00000 0.00000 -0.00003 -0.00003 1.03990 D45 1.02361 0.00000 -0.00001 -0.00009 -0.00010 1.02351 D46 -3.12779 0.00000 0.00000 -0.00003 -0.00004 -3.12782 D47 -1.06464 0.00000 0.00000 -0.00005 -0.00005 -1.06470 D48 -0.02874 0.00000 0.00002 0.00011 0.00013 -0.02861 D49 -3.13847 0.00000 0.00001 0.00018 0.00019 -3.13829 D50 2.04350 0.00000 0.00000 0.00008 0.00008 2.04358 D51 -1.06623 0.00000 -0.00001 0.00014 0.00013 -1.06610 D52 -2.13099 0.00000 0.00000 0.00008 0.00008 -2.13091 D53 1.04246 0.00000 -0.00001 0.00014 0.00013 1.04259 D54 1.00711 0.00000 0.00000 -0.00009 -0.00010 1.00701 D55 3.10355 0.00000 0.00001 -0.00008 -0.00008 3.10347 D56 -1.08916 0.00000 -0.00001 -0.00008 -0.00009 -1.08925 D57 -1.13149 0.00000 -0.00001 -0.00016 -0.00017 -1.13165 D58 0.96495 0.00000 0.00000 -0.00015 -0.00015 0.96481 D59 3.05543 0.00000 -0.00001 -0.00014 -0.00016 3.05528 D60 3.08508 0.00000 -0.00001 -0.00015 -0.00017 3.08491 D61 -1.10166 0.00000 0.00000 -0.00014 -0.00014 -1.10181 D62 0.98882 0.00000 -0.00002 -0.00014 -0.00015 0.98866 D63 2.36990 0.00000 -0.00011 0.00000 -0.00011 2.36978 D64 -0.78738 0.00000 -0.00009 0.00024 0.00015 -0.78723 D65 -1.76434 0.00000 -0.00010 0.00006 -0.00005 -1.76439 D66 1.36157 0.00000 -0.00008 0.00029 0.00022 1.36179 D67 0.30984 0.00000 -0.00010 0.00004 -0.00006 0.30978 D68 -2.84743 0.00000 -0.00007 0.00027 0.00020 -2.84723 D69 -0.01466 0.00000 0.00000 0.00008 0.00008 -0.01459 D70 3.13761 0.00000 0.00002 -0.00002 -0.00001 3.13761 D71 3.10449 0.00000 -0.00003 0.00005 0.00002 3.10450 D72 -0.02643 0.00000 -0.00001 -0.00005 -0.00006 -0.02649 D73 2.83187 0.00000 0.00001 -0.00004 -0.00003 2.83184 D74 -0.30748 0.00000 -0.00001 -0.00009 -0.00010 -0.30757 D75 -0.32089 0.00000 -0.00001 0.00006 0.00005 -0.32084 D76 2.82295 0.00000 -0.00002 0.00001 -0.00001 2.82293 D77 3.13264 0.00000 0.00000 0.00001 0.00001 3.13265 D78 -0.02746 0.00000 -0.00001 0.00002 0.00000 -0.02746 D79 -0.01119 0.00000 0.00001 0.00006 0.00007 -0.01111 D80 3.11190 0.00000 0.00000 0.00007 0.00007 3.11197 D81 -3.13630 0.00000 0.00002 0.00001 0.00003 -3.13627 D82 -0.00121 0.00000 -0.00001 -0.00003 -0.00005 -0.00126 D83 0.00749 0.00000 0.00001 -0.00004 -0.00004 0.00746 D84 -3.14060 0.00000 -0.00003 -0.00008 -0.00011 -3.14071 D85 0.00730 0.00000 -0.00001 -0.00004 -0.00005 0.00725 D86 3.13923 0.00000 -0.00002 -0.00001 -0.00003 3.13919 D87 -3.11604 0.00000 0.00000 -0.00004 -0.00004 -3.11609 D88 0.01589 0.00000 -0.00001 -0.00002 -0.00003 0.01586 D89 3.13794 0.00000 -0.00001 -0.00010 -0.00011 3.13784 D90 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00035 D91 0.00599 0.00000 0.00000 -0.00012 -0.00012 0.00587 D92 -3.13158 0.00000 0.00001 -0.00004 -0.00003 -3.13161 D93 -3.14157 0.00000 0.00002 0.00012 0.00014 -3.14143 D94 0.00321 0.00000 0.00002 0.00008 0.00010 0.00331 D95 -0.00400 0.00000 0.00001 0.00004 0.00005 -0.00395 D96 3.14078 0.00000 0.00001 0.00000 0.00001 3.14079 D97 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 D98 -3.13505 0.00000 0.00001 0.00003 0.00005 -3.13500 D99 3.13840 0.00000 -0.00001 0.00003 0.00002 3.13842 D100 0.00334 0.00000 0.00002 0.00007 0.00010 0.00344 D101 -3.10967 0.00000 -0.00002 0.00010 0.00008 -3.10959 D102 0.02726 0.00000 -0.00001 0.00010 0.00009 0.02734 D103 0.00177 0.00000 -0.00001 0.00004 0.00003 0.00180 D104 3.13870 0.00000 0.00000 0.00004 0.00004 3.13874 D105 -0.02212 0.00000 0.00004 -0.00016 -0.00012 -0.02224 D106 3.10875 0.00000 0.00002 -0.00013 -0.00011 3.10864 D107 -3.13281 0.00000 0.00003 -0.00009 -0.00006 -3.13287 D108 -0.00194 0.00000 0.00001 -0.00007 -0.00006 -0.00200 D109 3.13915 0.00000 0.00000 -0.00002 -0.00002 3.13912 D110 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D111 0.00225 0.00000 -0.00001 -0.00003 -0.00003 0.00222 D112 -3.13734 0.00000 -0.00001 0.00001 0.00000 -3.13735 D113 -3.14041 0.00000 0.00001 0.00001 0.00002 -3.14039 D114 0.00065 0.00000 0.00000 -0.00002 -0.00002 0.00063 D115 -0.00082 0.00000 0.00001 -0.00003 -0.00001 -0.00084 D116 3.14024 0.00000 0.00000 -0.00006 -0.00005 3.14018 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00068 D118 3.14116 0.00000 -0.00001 -0.00001 -0.00002 3.14114 D119 -3.14036 0.00000 0.00000 0.00002 0.00003 -3.14034 D120 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D121 3.13176 0.00000 -0.00002 0.00008 0.00006 3.13182 D122 0.00071 0.00000 0.00000 0.00005 0.00005 0.00076 D123 -0.00873 0.00000 -0.00002 0.00008 0.00006 -0.00866 D124 -3.13978 0.00000 0.00000 0.00006 0.00006 -3.13972 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001541 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-2.311328D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993039 7.927581 6.677337 2 9 0 -2.006544 10.812567 2.835730 3 9 0 2.412322 9.468751 0.000112 4 8 0 1.072950 8.393278 4.471682 5 7 0 1.117213 11.169859 5.084293 6 7 0 2.152217 10.906701 5.914023 7 7 0 2.699026 12.551632 4.461994 8 7 0 -0.511476 7.358227 6.486281 9 7 0 3.790108 4.282276 11.978512 10 6 0 3.071570 11.759864 5.502373 11 6 0 1.463404 12.145845 4.227346 12 6 0 -0.104822 10.396094 5.145460 13 6 0 -0.064458 9.168958 4.193620 14 6 0 -1.365263 8.319548 4.372279 15 6 0 -1.374089 7.104448 3.433495 16 6 0 -1.499542 7.859273 5.800441 17 6 0 -2.209349 7.235479 8.040551 18 6 0 -0.891031 7.006966 7.765327 19 6 0 2.998027 4.744428 11.268361 20 6 0 0.109618 6.428847 8.681338 21 6 0 -0.108433 6.398298 10.064174 22 6 0 0.832837 5.843520 10.916315 23 6 0 2.017558 5.316131 10.389535 24 6 0 2.251268 5.348818 9.010408 25 6 0 1.300525 5.902448 8.167256 26 6 0 0.062663 9.652222 2.751508 27 6 0 1.188122 9.325017 1.997309 28 6 0 1.313539 9.799236 0.701751 29 6 0 0.353443 10.600072 0.105961 30 6 0 -0.775037 10.932638 0.846999 31 6 0 -0.898862 10.457800 2.141412 32 1 0 4.042854 11.817250 5.973055 33 1 0 0.793455 12.525427 3.469380 34 1 0 0.904000 7.945931 5.320562 35 1 0 -2.219744 8.957302 4.136017 36 1 0 -2.757917 7.021801 8.945729 37 1 0 -1.011622 6.825312 10.485849 38 1 0 0.658251 5.825367 11.985870 39 1 0 3.169976 4.940330 8.605276 40 1 0 1.475295 5.923995 7.098102 41 1 0 1.961233 8.704724 2.430292 42 1 0 0.486059 10.953626 -0.909250 43 1 0 -1.558191 11.556127 0.432690 44 1 0 -0.946264 11.045044 4.901092 45 1 0 -0.209987 10.061388 6.177781 46 1 0 -0.494993 6.482353 3.614437 47 1 0 -2.270768 6.503211 3.599928 48 1 0 -1.365465 7.426998 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904514 0.000000 3 F 8.728027 5.419682 0.000000 4 O 4.649091 4.244123 4.790146 0.000000 5 N 5.472142 3.865431 5.515430 2.843704 0.000000 6 N 5.994286 5.174944 6.091773 3.092323 1.352382 7 N 7.660888 5.273658 5.430906 4.464989 2.190589 8 N 2.553198 5.243492 7.421138 2.764117 4.375699 9 N 9.348892 12.642640 13.125543 8.979743 10.105119 10 C 7.269554 5.813398 5.996556 4.048544 2.083844 11 C 6.607276 3.969228 5.092817 3.780729 1.344155 12 C 4.096584 3.020737 5.802635 2.419172 1.447696 13 C 4.035648 2.883923 4.879531 1.404526 2.488625 14 C 2.848963 2.997893 5.891235 2.441352 3.846287 15 C 3.717669 3.808867 5.631602 2.954135 5.045720 16 C 1.733247 4.215271 7.178921 2.944227 4.280217 17 C 1.718001 6.318769 9.539182 4.985058 5.940103 18 C 2.539625 6.326761 8.790398 4.077644 5.343283 19 C 8.191632 11.531579 12.232568 7.950778 9.114073 20 C 3.986063 7.606988 9.481938 4.744281 6.035825 21 C 4.704288 8.679804 10.819760 6.054054 7.004942 22 C 6.078616 9.901988 11.610364 6.934855 7.903369 23 C 6.760634 10.171734 11.195544 6.736624 7.951249 24 C 6.292535 9.279448 9.908845 5.590814 7.112312 25 C 4.975511 7.966877 8.980915 4.462430 6.106053 26 C 5.265343 2.373840 3.622808 2.358944 2.976102 27 C 6.429432 3.622381 2.346938 2.646494 3.596935 28 C 7.599825 4.074759 1.344932 4.030755 4.596066 29 C 7.843732 3.614739 2.351610 4.944406 5.068706 30 C 6.924070 2.342238 3.608246 4.796012 4.646670 31 C 5.600197 1.354584 4.065381 3.685167 3.637601 32 H 8.070275 6.888209 6.621943 4.774729 3.125442 33 H 6.765258 3.342963 4.898961 4.261148 2.133149 34 H 4.126511 4.781554 5.735957 0.974300 3.239598 35 H 2.848968 2.275568 6.230836 3.357473 4.114598 36 H 2.453838 7.229561 10.618050 6.047610 6.865400 37 H 4.432355 8.684031 11.342920 6.555468 7.251472 38 H 6.777296 10.756317 12.649482 7.951676 8.741053 39 H 7.115010 9.724566 9.753434 5.779876 7.444339 40 H 4.915018 7.361328 7.989040 3.627302 5.630518 41 H 6.571618 4.511169 2.587081 2.247960 3.719272 42 H 8.877915 4.500872 2.596591 5.987843 6.030561 43 H 7.363475 2.555094 4.506577 5.765412 5.380000 44 H 4.130728 2.333229 6.146901 3.360577 2.075351 45 H 3.542325 3.867970 6.737307 2.709112 2.045944 46 H 4.208357 4.652088 5.516738 2.616285 5.170339 47 H 3.467124 4.384559 6.609419 3.938623 5.954776 48 H 4.613145 3.474444 4.914452 3.348596 5.237565 6 7 8 9 10 6 N 0.000000 7 N 2.261236 0.000000 8 N 4.473746 6.432458 0.000000 9 N 9.129278 11.228124 7.624284 0.000000 10 C 1.320058 1.359439 5.760269 9.918216 0.000000 11 C 2.203365 1.321546 5.650152 11.284052 2.088270 12 C 2.438367 3.602087 3.345415 9.961920 3.475157 13 C 3.300483 4.376226 2.955481 9.967040 4.273207 14 C 4.630659 5.868307 2.474287 10.036544 5.726986 15 C 5.748476 6.878945 3.182453 10.375495 6.761437 16 C 4.757632 6.437208 1.302957 8.885036 6.016520 17 C 6.084673 8.072155 2.305123 7.760312 7.402736 18 C 5.281725 7.385381 1.379640 6.862064 6.588870 19 C 8.207188 10.361876 6.482041 1.159867 9.081210 20 C 5.646363 7.873779 2.463287 5.387498 6.877406 21 C 6.531461 8.782355 3.726288 4.831238 7.724560 22 C 7.238749 9.494193 4.871008 3.508732 8.326213 23 C 7.162598 9.378306 5.079524 2.595311 8.155795 24 C 6.362977 8.530480 4.247552 3.509299 7.353959 25 C 5.553826 7.739278 2.868504 4.832045 6.674393 26 C 3.992675 4.275833 4.420472 11.307863 4.589437 27 C 4.332650 4.332268 5.187270 11.481463 4.664904 28 C 5.394223 4.861552 6.538348 12.795921 5.475464 29 C 6.087955 5.318398 7.208753 13.881018 6.152608 30 C 5.851856 5.268628 6.681869 13.746943 6.095342 31 C 4.872699 4.765924 5.351197 12.525657 5.362440 32 H 2.099308 2.151394 6.394389 9.638736 1.080846 33 H 3.231530 2.148760 6.124091 12.220262 3.147849 34 H 3.267476 5.017144 1.925583 8.128978 4.390615 35 H 5.106418 6.100800 3.316468 10.930641 6.141602 36 H 6.956515 8.970013 3.347919 7.718769 8.263707 37 H 6.897044 9.102004 4.065795 5.634864 8.115251 38 H 8.057246 10.296413 5.827813 3.491377 9.114719 39 H 6.623915 8.678738 4.887684 3.492323 7.492912 40 H 5.166006 7.236860 2.525590 5.645530 6.257140 41 H 4.125720 4.412579 4.937448 10.680419 4.472629 42 H 7.023912 6.025040 8.283469 14.883483 6.960158 43 H 6.650857 5.945605 7.440695 14.656713 6.868616 44 H 3.262783 3.968722 4.036642 10.874655 4.124984 45 H 2.522723 4.196140 2.737361 9.113034 3.756276 46 H 5.645412 6.910590 3.002485 9.651952 6.643553 47 H 6.656467 7.875621 3.486717 10.576741 7.732546 48 H 6.074651 6.861140 4.184949 11.331786 6.938880 11 12 13 14 15 11 C 0.000000 12 C 2.522676 0.000000 13 C 3.346245 1.553541 0.000000 14 C 4.760557 2.549228 1.563812 0.000000 15 C 5.839284 3.921325 2.560297 1.535533 0.000000 16 C 5.443195 2.968115 2.521233 1.506496 2.487556 17 C 7.220895 4.774942 4.810174 3.917130 4.683994 18 C 6.668489 4.355229 4.256117 3.668862 4.359773 19 C 10.330146 8.891508 8.888602 8.909306 9.277404 20 C 7.372573 5.318596 5.261000 4.931330 5.495242 21 C 8.341074 6.338464 6.491679 6.137467 6.787226 22 C 9.211906 7.409987 7.553695 7.333947 7.902725 23 C 9.215457 7.603344 7.587387 7.528039 7.942786 24 C 8.348531 6.779674 6.569437 6.589141 6.879492 25 C 7.384403 5.594560 5.321940 5.229785 5.568380 26 C 3.218436 2.512449 1.526234 2.538088 3.003417 27 C 3.606372 3.567880 2.533198 3.629218 3.682184 28 C 4.237789 4.702609 3.806478 4.778936 4.684832 29 C 4.539520 5.064401 4.351055 5.133829 5.126034 30 C 4.231931 4.383359 3.849073 4.427663 4.658740 31 C 3.575042 3.107831 2.562987 3.125127 3.624953 32 H 3.131938 4.461818 5.200948 6.636576 7.615979 33 H 1.080476 2.854856 3.539269 4.812973 5.838368 34 H 4.375766 2.655500 1.924502 2.487647 3.075517 35 H 4.872445 2.749908 2.166419 1.092102 2.154469 36 H 8.144845 5.732958 5.869203 4.953795 5.683885 37 H 8.579200 6.487875 6.780999 6.303455 7.067178 38 H 10.039492 8.262266 8.510057 8.263312 8.883106 39 H 8.602214 7.242926 6.914157 7.064402 7.216595 40 H 6.852210 5.129254 4.619160 4.608422 4.789760 41 H 3.913892 3.808078 2.725484 3.871079 3.832971 42 H 5.362948 6.108969 5.433911 6.185491 6.093911 43 H 4.886433 5.066376 4.698341 5.102257 5.371794 44 H 2.733532 1.090356 2.190387 2.807762 4.226721 45 H 3.308986 1.090309 2.180483 2.761975 4.198777 46 H 6.023796 4.220620 2.781845 2.169558 1.092040 47 H 6.795367 4.715350 3.510908 2.171531 1.092346 48 H 5.800515 4.242344 2.824925 2.173982 1.092272 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226543 1.365991 0.000000 19 C 7.734891 6.613688 5.702201 0.000000 20 C 3.596537 2.537493 1.474650 4.227631 0.000000 21 C 4.716890 3.034761 2.503524 3.719603 1.400255 22 C 5.972890 4.411629 3.775453 2.453566 2.420904 23 C 6.316435 5.202727 4.266764 1.435444 2.792187 24 C 5.538488 4.939355 3.764800 2.453831 2.421036 25 C 4.155881 3.756626 2.486849 3.720132 1.399870 26 C 3.866670 6.243129 5.748504 10.258635 6.749461 27 C 4.882188 7.240839 6.554867 10.498094 7.363914 28 C 6.137876 8.534728 7.908920 11.833928 8.745442 29 C 6.585790 8.991446 8.551317 12.879501 9.539164 30 C 5.874272 8.214221 7.955352 12.693886 9.079847 31 C 4.527875 6.848399 6.598238 11.451182 7.747266 32 H 6.812748 8.022295 7.119993 8.897008 7.200003 33 H 5.697778 7.608941 7.193474 11.235132 8.049871 34 H 2.452511 4.194761 3.175007 7.071837 3.771923 35 H 2.120062 4.267337 4.329109 9.789983 5.699031 36 H 3.489657 1.079784 2.208808 6.611500 2.940111 37 H 4.822882 2.753593 2.729245 4.584723 2.161163 38 H 6.859474 5.077115 4.648594 2.675406 3.403692 39 H 6.179945 5.875693 4.633387 2.675812 3.404007 40 H 3.778740 4.023034 2.686543 4.593600 2.150950 41 H 4.904045 7.143350 6.283343 9.740142 6.905337 42 H 7.650986 10.059263 9.629164 13.898142 10.611066 43 H 6.517893 8.773343 8.654915 13.585660 9.854481 44 H 3.356200 5.095524 4.951058 9.787610 6.059242 45 H 2.579661 3.931046 3.509077 8.029659 4.423268 46 H 2.771938 4.805903 4.202613 8.590933 5.103127 47 H 2.697397 4.501013 4.416786 9.468811 5.611817 48 H 3.440372 5.716459 5.412578 10.249980 6.538616 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407651 1.399714 0.000000 24 C 2.789269 2.426759 1.399171 0.000000 25 C 2.414400 2.789181 2.407578 1.386119 0.000000 26 C 8.005771 9.042314 8.997930 7.904625 6.702494 27 C 8.678770 9.581009 9.337484 8.131667 7.056547 28 C 10.061975 10.964310 10.697992 9.472029 8.421335 29 C 10.818236 11.820252 11.680805 10.510308 9.378118 30 C 10.293732 11.396294 11.419445 10.343056 9.121235 31 C 8.937253 10.064258 10.147601 9.121849 7.867613 32 H 7.958359 8.391990 8.116137 7.367218 6.878937 33 H 9.046901 10.005312 10.067816 9.183241 8.135785 34 H 5.091369 5.978097 5.818105 4.709043 3.526573 35 H 6.793318 8.061410 8.385663 7.534639 6.162411 36 H 2.942693 4.262050 5.272480 5.281571 4.281346 37 H 1.084390 2.133365 3.385681 3.873424 3.401996 38 H 2.146851 1.083862 2.157619 3.408545 3.873018 39 H 3.873244 3.408647 2.157053 1.083983 2.147646 40 H 3.395694 3.872723 3.390735 2.142400 1.083559 41 H 8.238888 9.026204 8.650739 7.392168 6.418881 42 H 11.896237 12.887103 12.719646 11.529504 10.419247 43 H 11.021365 12.176095 12.282602 11.252552 9.997992 44 H 6.996543 8.148863 8.469220 7.717362 6.493241 45 H 5.341591 6.428966 6.724455 6.024107 4.851436 46 H 6.461857 7.449071 7.319490 6.159818 4.928319 47 H 6.817124 7.974778 8.117738 7.145259 5.828853 48 H 7.844219 8.946425 8.938326 7.824948 6.542843 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405786 1.385310 0.000000 29 C 2.825224 2.428919 1.384950 0.000000 30 C 2.443023 2.785973 2.380724 1.390397 0.000000 31 C 1.394886 2.378963 2.720487 2.394069 1.384308 32 H 5.559463 5.492475 6.269624 7.036765 7.090209 33 H 3.050362 3.544768 3.919487 3.900409 3.445871 34 H 3.196766 3.609241 4.993584 5.877043 5.634923 35 H 2.758471 4.040153 4.998712 5.055822 4.099606 36 H 7.296791 8.316043 9.604899 10.031255 9.209554 37 H 8.304549 9.118263 10.487096 11.128984 10.480149 38 H 10.013639 10.597154 11.981335 12.807144 12.337462 39 H 8.131661 8.174256 9.461556 10.592633 10.567012 40 H 5.898141 6.137386 7.480438 8.486122 8.320263 41 H 2.146043 1.081638 2.146001 3.402917 3.867505 42 H 3.908205 3.404900 2.147711 1.083163 2.162224 43 H 3.410124 3.868865 3.377261 2.162207 1.083384 44 H 2.752925 3.993250 4.928814 4.988037 4.059264 45 H 3.461372 4.469149 5.690058 6.121652 5.430984 46 H 3.332221 3.678141 4.770351 5.475843 5.248064 47 H 4.010110 4.742878 5.666610 5.989871 5.425463 48 H 2.668685 3.205848 3.956596 4.270800 3.875419 31 32 33 34 35 31 C 0.000000 32 H 6.399231 0.000000 33 H 2.983709 4.162751 0.000000 34 H 4.434726 5.026456 4.940737 0.000000 35 H 2.823947 7.125598 4.717551 3.490529 0.000000 36 H 7.846076 8.836493 8.537713 5.235025 5.212401 37 H 9.101501 8.416204 9.218484 5.621884 6.806269 38 H 10.990787 9.138498 10.836959 6.998822 8.928161 39 H 9.422285 7.415021 9.463560 4.995761 8.072138 40 H 7.124660 6.525990 7.563823 2.752135 5.623896 41 H 3.367027 5.154817 4.128097 3.169728 4.522595 42 H 3.386796 7.795047 4.662344 6.930474 6.063118 43 H 2.135595 7.882610 3.961221 6.556463 4.572328 44 H 2.821867 5.161077 2.695914 3.633722 2.562373 45 H 4.113875 4.605608 3.796553 2.539872 3.070330 46 H 4.258767 7.390282 6.180606 2.647661 3.061403 47 H 4.432625 8.586767 6.758224 3.888596 2.512480 48 H 3.076566 7.833437 5.640926 3.742745 2.473926 36 37 38 39 40 36 H 0.000000 37 H 2.336690 0.000000 38 H 4.726956 2.457322 0.000000 39 H 6.291927 4.957366 4.303541 0.000000 40 H 4.747525 4.298135 4.956568 2.472067 0.000000 41 H 8.219096 8.789884 10.064668 7.332267 5.455001 42 H 11.095190 12.212056 13.878502 11.571056 9.507547 43 H 9.719635 11.124089 13.085496 11.528898 9.238542 44 H 5.985621 6.999995 8.945031 8.242083 6.075849 45 H 4.836587 5.447409 7.240968 6.598645 4.561270 46 H 5.816744 6.899335 8.475995 6.381089 4.041004 47 H 5.392944 7.007504 8.908572 7.556308 5.158071 48 H 6.714247 8.125916 9.936899 8.086024 5.700478 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950481 2.518485 0.000000 44 H 4.476102 5.984979 4.538973 0.000000 45 H 4.538547 7.176808 6.087526 1.771897 0.000000 46 H 3.517695 6.435720 6.082524 4.762066 4.411513 47 H 4.911674 6.909339 6.005924 4.906687 4.853119 48 H 3.563864 5.172049 4.573598 4.423994 4.756328 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318938 0.0729742 0.0655484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4713087362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4288525977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000139 -0.000050 0.000082 Rot= 1.000000 0.000002 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752771 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016900 -0.000008245 -0.000001985 2 9 -0.000001602 0.000006034 0.000001885 3 9 -0.000002357 -0.000001609 -0.000000899 4 8 -0.000007080 0.000000760 -0.000012847 5 7 0.000030978 0.000007144 -0.000000730 6 7 -0.000009753 -0.000002185 0.000005529 7 7 0.000003676 -0.000002183 0.000002099 8 7 0.000001483 -0.000020774 -0.000009131 9 7 0.000001054 -0.000003188 -0.000000850 10 6 0.000000280 -0.000010549 -0.000004614 11 6 -0.000014730 0.000003688 -0.000002805 12 6 -0.000000623 0.000001756 0.000007893 13 6 0.000009422 -0.000001875 -0.000004739 14 6 -0.000011792 -0.000007562 -0.000001368 15 6 0.000002591 0.000004495 0.000007346 16 6 -0.000005010 0.000029937 -0.000011130 17 6 -0.000013584 -0.000001464 0.000006981 18 6 -0.000007019 0.000015153 0.000004054 19 6 -0.000011915 -0.000000262 -0.000015966 20 6 0.000005281 -0.000011820 0.000013340 21 6 0.000003945 -0.000002628 0.000013280 22 6 0.000012402 -0.000008008 -0.000010527 23 6 -0.000005655 0.000007580 -0.000003479 24 6 0.000002668 -0.000002102 0.000019443 25 6 0.000003747 -0.000006325 0.000001565 26 6 0.000000927 0.000003428 0.000012566 27 6 0.000000883 -0.000001177 -0.000001121 28 6 -0.000005775 0.000002199 0.000002827 29 6 0.000005130 0.000000832 0.000002418 30 6 0.000000224 0.000000514 -0.000003452 31 6 0.000001291 -0.000003735 0.000004142 32 1 -0.000000274 -0.000001245 -0.000002158 33 1 0.000001795 -0.000001477 -0.000001541 34 1 0.000006257 -0.000003419 0.000002656 35 1 -0.000004573 0.000001148 0.000002083 36 1 0.000004705 0.000000653 0.000001415 37 1 -0.000002403 0.000003731 -0.000002364 38 1 -0.000000969 0.000000795 -0.000002282 39 1 -0.000003031 -0.000001928 -0.000004536 40 1 0.000000162 0.000002286 -0.000008309 41 1 -0.000000634 0.000001618 -0.000001520 42 1 -0.000003113 0.000000103 0.000001127 43 1 0.000000368 0.000001021 -0.000001387 44 1 0.000001368 0.000003866 -0.000004455 45 1 0.000001167 -0.000001164 0.000001590 46 1 -0.000003909 0.000001385 0.000000552 47 1 -0.000001108 0.000003968 0.000001719 48 1 -0.000001795 0.000000828 -0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030978 RMS 0.000007077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016308 RMS 0.000004177 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= 1.19D-08 DEPred=-2.31D-09 R=-5.13D+00 Trust test=-5.13D+00 RLast= 1.19D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00201 0.00269 0.00352 0.00458 Eigenvalues --- 0.00580 0.00754 0.00798 0.01109 0.01248 Eigenvalues --- 0.01469 0.01570 0.01707 0.01836 0.01862 Eigenvalues --- 0.01900 0.02023 0.02071 0.02118 0.02145 Eigenvalues --- 0.02164 0.02199 0.02217 0.02258 0.02277 Eigenvalues --- 0.02332 0.02411 0.02448 0.02530 0.02623 Eigenvalues --- 0.02821 0.03069 0.03436 0.04031 0.04302 Eigenvalues --- 0.04438 0.04695 0.04974 0.05127 0.05404 Eigenvalues --- 0.05474 0.05648 0.06073 0.06216 0.06639 Eigenvalues --- 0.07415 0.07602 0.07890 0.08615 0.10787 Eigenvalues --- 0.11456 0.12242 0.12989 0.13095 0.13552 Eigenvalues --- 0.13847 0.14575 0.15020 0.15253 0.15314 Eigenvalues --- 0.15686 0.15845 0.15875 0.16128 0.16171 Eigenvalues --- 0.16735 0.16931 0.17723 0.18481 0.19363 Eigenvalues --- 0.19528 0.21073 0.21126 0.21648 0.22111 Eigenvalues --- 0.22357 0.22492 0.23056 0.23416 0.23724 Eigenvalues --- 0.23913 0.24219 0.25179 0.25548 0.25969 Eigenvalues --- 0.26692 0.27645 0.28582 0.29498 0.30060 Eigenvalues --- 0.30245 0.30533 0.31631 0.32089 0.33570 Eigenvalues --- 0.33625 0.33733 0.34382 0.34481 0.34622 Eigenvalues --- 0.34851 0.35297 0.35403 0.35470 0.35545 Eigenvalues --- 0.35592 0.35730 0.35778 0.35900 0.36052 Eigenvalues --- 0.36429 0.36942 0.37328 0.38253 0.39321 Eigenvalues --- 0.40296 0.41459 0.41893 0.42956 0.43540 Eigenvalues --- 0.44601 0.45010 0.45118 0.45929 0.46714 Eigenvalues --- 0.47440 0.48001 0.48267 0.49056 0.49978 Eigenvalues --- 0.51142 0.51835 0.53369 0.54669 0.58976 Eigenvalues --- 0.60236 0.62326 1.25063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-9.21497428D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04630 0.15850 0.01074 0.59400 0.19046 Iteration 1 RMS(Cart)= 0.00021742 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 -0.00001 -0.00003 -0.00001 -0.00004 3.27532 R2 3.24655 0.00000 -0.00001 0.00000 -0.00002 3.24653 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65417 0.00000 -0.00001 0.00000 -0.00002 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55563 -0.00001 -0.00003 -0.00001 -0.00003 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00001 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49736 0.00000 0.00001 0.00001 0.00002 2.49738 R13 2.46223 0.00001 0.00002 0.00000 0.00002 2.46226 R14 2.60714 0.00001 0.00002 0.00000 0.00002 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93577 0.00000 0.00001 0.00001 0.00002 2.93579 R19 2.06047 0.00000 0.00001 0.00000 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95518 0.00001 0.00003 0.00000 0.00003 2.95521 R22 2.88416 -0.00001 -0.00003 -0.00001 -0.00003 2.88413 R23 2.90174 -0.00001 -0.00003 0.00000 -0.00003 2.90171 R24 2.84687 -0.00001 -0.00002 0.00000 -0.00003 2.84684 R25 2.06377 0.00000 0.00000 0.00000 0.00001 2.06378 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78669 0.00001 0.00004 0.00000 0.00004 2.78673 R32 2.71260 -0.00002 -0.00004 0.00001 -0.00003 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00001 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00002 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64508 -0.00001 -0.00003 0.00000 -0.00003 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64405 -0.00002 -0.00004 0.00000 -0.00003 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61784 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61718 -0.00001 -0.00001 0.00000 -0.00001 2.61716 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00001 0.00001 0.00000 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56330 0.00001 0.00004 0.00001 0.00004 1.56334 A2 1.86047 0.00001 0.00008 0.00000 0.00007 1.86054 A3 1.91275 0.00001 0.00004 0.00000 0.00004 1.91279 A4 2.11308 -0.00001 0.00001 -0.00001 0.00000 2.11308 A5 2.25548 -0.00001 -0.00005 0.00001 -0.00004 2.25544 A6 1.78843 -0.00001 -0.00002 0.00000 -0.00002 1.78841 A7 1.78572 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00001 0.00000 0.00001 2.12278 A11 2.15150 0.00000 -0.00001 0.00000 -0.00001 2.15148 A12 1.92897 -0.00001 -0.00003 -0.00001 -0.00004 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20983 0.00001 0.00002 0.00001 0.00002 2.20986 A15 1.95451 0.00000 -0.00002 0.00000 -0.00002 1.95449 A16 1.90059 0.00000 -0.00003 0.00001 -0.00003 1.90056 A17 1.86032 0.00000 0.00004 -0.00001 0.00003 1.86035 A18 1.93142 0.00000 -0.00006 0.00001 -0.00005 1.93138 A19 1.91785 0.00000 0.00003 -0.00001 0.00002 1.91787 A20 1.89702 0.00000 0.00004 0.00000 0.00004 1.89706 A21 1.91344 0.00001 0.00006 0.00000 0.00006 1.91350 A22 1.92946 0.00000 -0.00001 0.00001 -0.00001 1.92945 A23 1.86971 -0.00001 -0.00004 0.00000 -0.00004 1.86967 A24 1.91499 0.00000 -0.00001 0.00000 -0.00001 1.91498 A25 1.90813 0.00000 -0.00002 -0.00001 -0.00002 1.90811 A26 1.92753 0.00000 0.00002 0.00000 0.00002 1.92755 A27 1.94416 0.00000 -0.00001 0.00001 -0.00001 1.94416 A28 1.92666 0.00000 -0.00003 -0.00001 -0.00004 1.92662 A29 1.88485 0.00000 0.00004 -0.00001 0.00004 1.88489 A30 1.91484 0.00000 -0.00003 0.00001 -0.00001 1.91483 A31 1.90218 0.00000 0.00002 0.00000 0.00002 1.90220 A32 1.88995 0.00000 0.00001 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92529 0.00000 -0.00002 -0.00001 -0.00003 1.92527 A35 1.92876 0.00000 0.00002 0.00001 0.00003 1.92879 A36 1.89865 0.00000 0.00000 0.00000 -0.00001 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98480 -0.00001 -0.00001 -0.00001 -0.00002 1.98478 A40 2.14645 0.00000 0.00001 0.00000 0.00001 2.14646 A41 2.15184 0.00001 0.00000 0.00001 0.00001 2.15185 A42 1.92598 -0.00001 -0.00003 0.00000 -0.00003 1.92595 A43 2.10965 0.00001 0.00006 0.00000 0.00005 2.10970 A44 2.24734 0.00000 -0.00002 0.00001 -0.00002 2.24732 A45 1.99293 0.00000 0.00002 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09045 0.00000 -0.00002 0.00000 -0.00002 2.09043 A50 2.07938 0.00000 0.00002 0.00000 0.00002 2.07940 A51 2.10632 -0.00001 -0.00002 0.00000 -0.00003 2.10630 A52 2.10033 0.00000 -0.00003 0.00000 -0.00002 2.10031 A53 2.07639 0.00001 0.00005 0.00000 0.00005 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09920 0.00000 -0.00002 0.00000 -0.00002 2.09918 A56 2.09602 0.00000 0.00002 0.00000 0.00002 2.09604 A57 2.09183 0.00000 0.00002 0.00000 0.00001 2.09185 A58 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0.00010 D121 3.13182 0.00000 -0.00007 0.00000 -0.00007 3.13175 D122 0.00076 0.00000 -0.00006 0.00000 -0.00006 0.00070 D123 -0.00866 0.00000 -0.00008 0.00000 -0.00008 -0.00874 D124 -3.13972 0.00000 -0.00006 -0.00001 -0.00007 -3.13979 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001268 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-1.388075D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927829 6.677453 2 9 0 -2.006611 10.812487 2.835605 3 9 0 2.412494 9.468839 0.000274 4 8 0 1.072988 8.393392 4.471686 5 7 0 1.117137 11.170056 5.084239 6 7 0 2.152192 10.906930 5.913887 7 7 0 2.698840 12.551839 4.461771 8 7 0 -0.511451 7.358178 6.486299 9 7 0 3.789876 4.281605 11.978337 10 6 0 3.071500 11.760084 5.502116 11 6 0 1.463189 12.146044 4.227248 12 6 0 -0.104857 10.396225 5.145467 13 6 0 -0.064429 9.169053 4.193660 14 6 0 -1.365225 8.319600 4.372331 15 6 0 -1.373945 7.104427 3.433666 16 6 0 -1.499470 7.859425 5.800514 17 6 0 -2.209290 7.235666 8.040663 18 6 0 -0.890996 7.007038 7.765396 19 6 0 2.997853 4.743951 11.268248 20 6 0 0.109627 6.428803 8.681398 21 6 0 -0.108415 6.398251 10.064238 22 6 0 0.832820 5.843357 10.916329 23 6 0 2.017473 5.315898 10.389506 24 6 0 2.251203 5.348632 9.010401 25 6 0 1.300500 5.902362 8.167271 26 6 0 0.062709 9.652303 2.751565 27 6 0 1.188246 9.325181 1.997437 28 6 0 1.313647 9.799275 0.701839 29 6 0 0.353468 10.599900 0.105917 30 6 0 -0.775081 10.932397 0.846873 31 6 0 -0.898884 10.457714 2.141352 32 1 0 4.042821 11.817521 5.972709 33 1 0 0.793162 12.525565 3.469317 34 1 0 0.904149 7.946040 5.320584 35 1 0 -2.219749 8.957284 4.136021 36 1 0 -2.757821 7.022060 8.945876 37 1 0 -1.011566 6.825363 10.485908 38 1 0 0.658238 5.825184 11.985882 39 1 0 3.169862 4.940075 8.605228 40 1 0 1.475270 5.923993 7.098108 41 1 0 1.961435 8.705045 2.430499 42 1 0 0.486035 10.953321 -0.909345 43 1 0 -1.558307 11.555709 0.432432 44 1 0 -0.946317 11.045125 4.901003 45 1 0 -0.210026 10.061572 6.177806 46 1 0 -0.494895 6.482328 3.614786 47 1 0 -2.270658 6.503232 3.600063 48 1 0 -1.365191 7.426851 2.390097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904470 0.000000 3 F 8.727991 5.419685 0.000000 4 O 4.649054 4.244138 4.790029 0.000000 5 N 5.472008 3.865490 5.515323 2.843771 0.000000 6 N 5.994178 5.174977 6.091525 3.092329 1.352364 7 N 7.660728 5.273617 5.430638 4.464995 2.190565 8 N 2.553172 5.243598 7.421110 2.764197 4.375899 9 N 9.348825 12.642833 13.125493 8.979871 10.105586 10 C 7.269436 5.813385 5.996195 4.048513 2.083816 11 C 6.607093 3.969201 5.092731 3.780794 1.344150 12 C 4.096440 3.020829 5.802595 2.419223 1.447699 13 C 4.035576 2.883966 4.879499 1.404516 2.488622 14 C 2.848936 2.997897 5.891246 2.441352 3.846301 15 C 3.717687 3.808891 5.631673 2.954047 5.045713 16 C 1.733225 4.215264 7.178889 2.944222 4.280182 17 C 1.717992 6.318809 9.539171 4.985105 5.940116 18 C 2.539592 6.326838 8.790371 4.077713 5.343400 19 C 8.191565 11.531749 12.232516 7.950898 9.114487 20 C 3.986054 7.607131 9.481926 4.744402 6.036067 21 C 4.704280 8.679963 10.819744 6.054168 7.005176 22 C 6.078595 9.902157 11.610329 6.934968 7.903659 23 C 6.760583 10.171881 11.195495 6.736737 7.951580 24 C 6.292507 9.279590 9.908809 5.590947 7.112652 25 C 4.975486 7.966992 8.980875 4.462549 6.106333 26 C 5.265285 2.373852 3.622810 2.358884 2.976030 27 C 6.429403 3.622391 2.346930 2.646398 3.596800 28 C 7.599784 4.074760 1.344933 4.030654 4.595986 29 C 7.843679 3.614743 2.351605 4.944322 5.068724 30 C 6.924006 2.342243 3.608235 4.795954 4.646746 31 C 5.600132 1.354589 4.065379 3.685126 3.637630 32 H 8.070186 6.888189 6.621499 4.774688 3.125414 33 H 6.765033 3.342897 4.898987 4.261209 2.133152 34 H 4.126561 4.781648 5.735828 0.974299 3.239676 35 H 2.848936 2.275585 6.230872 3.357494 4.114644 36 H 2.453861 7.229597 10.618036 6.047647 6.865378 37 H 4.432324 8.684147 11.342869 6.555528 7.251604 38 H 6.777274 10.756495 12.649444 7.951784 8.741334 39 H 7.114968 9.724692 9.753386 5.780004 7.444709 40 H 4.914973 7.361372 7.988965 3.627376 5.630728 41 H 6.571623 4.511188 2.587050 2.247867 3.719066 42 H 8.877847 4.500863 2.596601 5.987757 6.030615 43 H 7.363415 2.555112 4.506555 5.765373 5.380152 44 H 4.130601 2.333283 6.146823 3.360595 2.075338 45 H 3.542169 3.868061 6.737272 2.709206 2.045968 46 H 4.208265 4.652170 5.516960 2.616238 5.170370 47 H 3.467197 4.384494 6.609479 3.938578 5.954761 48 H 4.613228 3.474539 4.914455 3.348421 5.237550 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 4.473957 6.432636 0.000000 9 N 9.129868 11.228798 7.624250 0.000000 10 C 1.320059 1.359437 5.760464 9.918929 0.000000 11 C 2.203380 1.321554 5.650326 11.284603 2.088282 12 C 2.438351 3.602059 3.345576 9.962210 3.475134 13 C 3.300425 4.376160 2.955553 9.967147 4.273120 14 C 4.630647 5.868260 2.474293 10.036523 5.726943 15 C 5.748405 6.878872 3.182272 10.375200 6.761332 16 C 4.757601 6.437141 1.302970 8.885014 6.016473 17 C 6.084724 8.072168 2.305149 7.760267 7.402792 18 C 5.281878 7.385505 1.379653 6.862027 6.589026 19 C 8.207717 10.362464 6.482008 1.159867 9.081840 20 C 5.646663 7.874061 2.463317 5.387439 6.877724 21 C 6.531764 8.782651 3.726331 4.831215 7.724900 22 C 7.239125 9.494582 4.871027 3.508719 8.326647 23 C 7.163027 9.378761 5.079506 2.595295 8.156292 24 C 6.363401 8.530920 4.247542 3.509232 7.354432 25 C 5.554171 7.739614 2.868489 4.831984 6.674759 26 C 3.992531 4.275663 4.420510 11.307939 4.589237 27 C 4.332402 4.331993 5.187288 11.481486 4.664567 28 C 5.394025 4.861323 6.538342 12.795929 5.475170 29 C 6.087872 5.318298 7.208754 13.881070 6.152454 30 C 5.851855 5.268606 6.681892 13.747049 6.095289 31 C 4.872666 4.765849 5.351242 12.525776 5.362355 32 H 2.099313 2.151381 6.394601 9.639584 1.080843 33 H 3.231542 2.148782 6.124222 12.220745 3.147866 34 H 3.267489 5.017157 1.925720 8.129033 4.390592 35 H 5.106447 6.100776 3.316509 10.930668 6.141598 36 H 6.956537 8.969996 3.347936 7.718695 8.263737 37 H 6.897240 9.102190 4.065818 5.634882 8.115484 38 H 8.057615 10.296805 5.827835 3.491396 9.115158 39 H 6.624373 8.679231 4.887652 3.492257 7.493431 40 H 5.166262 7.237109 2.525521 5.645483 6.257404 41 H 4.125370 4.412217 4.937482 10.680413 4.472174 42 H 7.023868 6.025002 8.283453 14.883531 6.960052 43 H 6.650944 5.945683 7.440731 14.656861 6.868666 44 H 3.262789 3.968663 4.036813 10.874989 4.124968 45 H 2.522767 4.196154 2.737584 9.113364 3.756316 46 H 5.645355 6.910593 3.002162 9.651499 6.643486 47 H 6.656420 7.875538 3.486560 10.576444 7.732461 48 H 6.074539 6.861026 4.184789 11.331444 6.938717 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346224 1.553551 0.000000 14 C 4.760530 2.549243 1.563830 0.000000 15 C 5.839264 3.921324 2.560294 1.535517 0.000000 16 C 5.443125 2.968061 2.521199 1.506483 2.487519 17 C 7.220875 4.774927 4.810181 3.917144 4.683956 18 C 6.668588 4.355299 4.256151 3.668870 4.359657 19 C 10.330627 8.891763 8.888694 8.909286 9.277129 20 C 7.372816 5.318763 5.261089 4.931365 5.495102 21 C 8.341314 6.338621 6.491761 6.137505 6.787101 22 C 9.212222 7.410174 7.553779 7.333968 7.902553 23 C 9.215832 7.603548 7.587465 7.528032 7.942560 24 C 8.348912 6.779891 6.569532 6.589150 6.879279 25 C 7.384701 5.594741 5.322019 5.229790 5.568180 26 C 3.218342 2.512422 1.526215 2.538104 3.003483 27 C 3.606233 3.567821 2.533174 3.629260 3.682298 28 C 4.237711 4.702588 3.806454 4.778943 4.684894 29 C 4.539538 5.064446 4.351047 5.133805 5.126032 30 C 4.231988 4.383446 3.849077 4.427621 4.658700 31 C 3.575025 3.107888 2.562992 3.125103 3.624954 32 H 3.131943 4.461798 5.200856 6.636537 7.615862 33 H 1.080477 2.854822 3.539253 4.812921 5.838353 34 H 4.375836 2.655591 1.924542 2.487728 3.075465 35 H 4.872427 2.749964 2.166466 1.092106 2.154476 36 H 8.144790 5.732915 5.869199 4.953812 5.683869 37 H 8.579329 6.487949 6.781027 6.303463 7.067058 38 H 10.039802 8.262445 8.510137 8.263334 8.882941 39 H 8.602641 7.243155 6.914248 7.064391 7.216346 40 H 6.852438 5.129373 4.619189 4.608384 4.789529 41 H 3.913697 3.807979 2.725466 3.871168 3.833155 42 H 5.363021 6.109031 5.433901 6.185446 6.093870 43 H 4.886569 5.066519 4.698365 5.102203 5.371713 44 H 2.733438 1.090363 2.190367 2.807751 4.226706 45 H 3.308979 1.090310 2.180510 2.762009 4.198776 46 H 6.023859 4.220628 2.781886 2.169543 1.092035 47 H 6.795314 4.715332 3.510898 2.171497 1.092345 48 H 5.800485 4.242368 2.824905 2.173994 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734869 6.613644 5.702164 0.000000 20 C 3.596577 2.537508 1.474673 4.227572 0.000000 21 C 4.716928 3.034765 2.503544 3.719576 1.400258 22 C 5.972911 4.411622 3.775456 2.453550 2.420882 23 C 6.316428 5.202701 4.266743 1.435429 2.792144 24 C 5.538501 4.939361 3.764805 2.453772 2.421024 25 C 4.155895 3.756641 2.486859 3.720078 1.399874 26 C 3.866640 6.243129 5.748520 10.258697 6.749523 27 C 4.882177 7.240849 6.554875 10.498108 7.363950 28 C 6.137844 8.534723 7.908911 11.833928 8.745462 29 C 6.585743 8.991439 8.551314 12.879539 9.539202 30 C 5.874220 8.214218 7.955366 12.693973 9.079914 31 C 4.527833 6.848402 6.598264 11.451282 7.747348 32 H 6.812721 8.022389 7.120185 8.897757 7.200367 33 H 5.697675 7.608873 7.193527 11.235546 8.050063 34 H 2.452594 4.194873 3.175118 7.071893 3.772047 35 H 2.120055 4.267353 4.329135 9.790005 5.699093 36 H 3.489690 1.079781 2.208800 6.611427 2.940096 37 H 4.822888 2.753565 2.729236 4.584732 2.161155 38 H 6.859491 5.077099 4.648592 2.675418 3.403667 39 H 6.179942 5.875691 4.633381 2.675766 3.403990 40 H 3.778720 4.023043 2.686536 4.593563 2.150958 41 H 4.904073 7.143385 6.283368 9.740135 6.905375 42 H 7.650923 10.059243 9.629148 13.898175 10.611093 43 H 6.517843 8.773353 8.654945 13.585784 9.854572 44 H 3.356156 5.095542 4.951158 9.787905 6.059442 45 H 2.579625 3.931035 3.509180 8.029955 4.423478 46 H 2.771818 4.805731 4.202354 8.590502 5.102830 47 H 2.697401 4.501016 4.416705 9.468544 5.611707 48 H 3.440362 5.716462 5.412480 10.249666 6.538475 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789278 2.426752 1.399155 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005831 9.042373 8.997980 7.904689 6.702541 27 C 8.678798 9.581026 9.337494 8.131696 7.056567 28 C 10.061995 10.964319 10.697988 9.472034 8.421329 29 C 10.818288 11.820299 11.680830 10.510330 9.378121 30 C 10.293821 11.396386 11.419513 10.343114 9.121267 31 C 8.937348 10.064358 10.147682 9.121929 7.867669 32 H 7.958760 8.392504 8.116726 7.367767 6.879356 33 H 9.047088 10.005572 10.068131 9.183565 8.136030 34 H 5.091482 5.978187 5.818170 4.709122 3.526661 35 H 6.793390 8.061470 8.385691 7.534677 6.162441 36 H 2.942656 4.262010 5.272427 5.281557 4.281346 37 H 1.084394 2.133391 3.385683 3.873437 3.402008 38 H 2.146830 1.083861 2.157616 3.408538 3.873016 39 H 3.873252 3.408646 2.157056 1.083982 2.147630 40 H 3.395719 3.872732 3.390732 2.142423 1.083569 41 H 8.238905 9.026203 8.650737 7.392197 6.418911 42 H 11.896283 12.887147 12.719665 11.529514 10.419236 43 H 11.021490 12.176228 12.282702 11.252631 9.998041 44 H 6.996751 8.149103 8.469461 7.717598 6.493436 45 H 5.341779 6.429189 6.724700 6.024371 4.851669 46 H 6.461569 7.448734 7.319111 6.159462 4.927973 47 H 6.817028 7.974632 8.117534 7.145073 5.828687 48 H 7.844103 8.946247 8.938069 7.824686 6.542607 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405790 1.385303 0.000000 29 C 2.825232 2.428911 1.384943 0.000000 30 C 2.443028 2.785964 2.380711 1.390393 0.000000 31 C 1.394886 2.378960 2.720484 2.394076 1.384315 32 H 5.559247 5.492099 6.269273 7.036560 7.090122 33 H 3.050305 3.544712 3.919503 3.900510 3.445981 34 H 3.196750 3.609162 4.993493 5.876987 5.634912 35 H 2.758511 4.040213 4.998744 5.055826 4.099589 36 H 7.296784 8.316046 9.604891 10.031248 9.209552 37 H 8.304560 9.118246 10.487077 11.129001 10.480203 38 H 10.013696 10.597166 11.981344 12.807200 12.337567 39 H 8.131720 8.174281 9.461550 10.592638 10.567051 40 H 5.898140 6.137370 7.480387 8.486064 8.320224 41 H 2.146053 1.081634 2.145981 3.402898 3.867491 42 H 3.908211 3.404896 2.147714 1.083161 2.162210 43 H 3.410135 3.868856 3.377241 2.162190 1.083384 44 H 2.752847 3.993152 4.928748 4.988037 4.059310 45 H 3.461359 4.469108 5.690043 6.121696 5.431066 46 H 3.332389 3.678395 4.770557 5.475973 5.248139 47 H 4.010137 4.742976 5.666643 5.989806 5.425339 48 H 2.668744 3.205912 3.956612 4.270773 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399126 0.000000 33 H 2.983709 4.162761 0.000000 34 H 4.434743 5.026420 4.940805 0.000000 35 H 2.823947 7.125600 4.717495 3.490637 0.000000 36 H 7.846076 8.836567 8.537608 5.235123 5.212420 37 H 9.101554 8.416498 9.218562 5.621962 6.806311 38 H 10.990893 9.139024 10.837213 6.998907 8.928224 39 H 9.422352 7.415624 9.463929 4.995815 8.072155 40 H 7.124651 6.526294 7.564004 2.752171 5.623876 41 H 3.367028 5.154312 4.128000 3.169627 4.522690 42 H 3.386795 7.794885 4.662506 6.930409 6.063097 43 H 2.135612 7.882629 3.961401 6.556480 4.572295 44 H 2.821874 5.161071 2.695777 3.633814 2.562403 45 H 4.113929 4.605662 3.796519 2.540018 3.070396 46 H 4.258862 7.390193 6.180693 2.647551 3.061407 47 H 4.432553 8.586683 6.758149 3.888610 2.512411 48 H 3.076596 7.833242 5.640930 3.742621 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457341 0.000000 39 H 6.291909 4.957378 4.303544 0.000000 40 H 4.747532 4.298140 4.956576 2.472073 0.000000 41 H 8.219122 8.789855 10.064654 7.332297 5.455014 42 H 11.095170 12.212069 13.878556 11.571048 9.507472 43 H 9.719647 11.124184 13.085648 11.528954 9.238509 44 H 5.985617 7.000130 8.945273 8.242321 6.075965 45 H 4.836539 5.447500 7.241175 6.598920 4.561441 46 H 5.816586 6.899054 8.475660 6.380713 4.040646 47 H 5.392980 7.007421 8.908431 7.556083 5.157888 48 H 6.714277 8.125823 9.936735 8.085704 5.700190 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950468 2.518446 0.000000 44 H 4.475979 5.984998 4.539091 0.000000 45 H 4.538471 7.176867 6.087662 1.771928 0.000000 46 H 3.518034 6.435818 6.082550 4.762064 4.411486 47 H 4.911870 6.909226 6.005735 4.906640 4.853117 48 H 3.563965 5.171977 4.573534 4.424026 4.756353 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774655 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318991 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4718443722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4293880015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000252 0.000117 -0.000139 Rot= 1.000000 -0.000004 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1331 711. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001606 0.000002439 0.000000690 2 9 0.000000985 0.000001441 0.000000860 3 9 -0.000001540 -0.000000622 -0.000000711 4 8 -0.000000383 -0.000000406 -0.000000197 5 7 0.000002896 0.000000528 -0.000001145 6 7 0.000001674 -0.000003219 0.000001846 7 7 -0.000000580 0.000000108 -0.000001925 8 7 0.000000258 -0.000000144 0.000001770 9 7 0.000001125 -0.000004215 -0.000001002 10 6 0.000000489 -0.000002201 -0.000001701 11 6 0.000003896 -0.000000202 0.000000054 12 6 0.000000723 0.000001039 0.000001317 13 6 0.000000592 0.000000503 -0.000000148 14 6 -0.000001080 0.000003034 -0.000000316 15 6 -0.000002655 0.000001025 0.000000378 16 6 -0.000000365 0.000000156 0.000001625 17 6 0.000000724 0.000001134 0.000000773 18 6 0.000000849 0.000000450 -0.000000900 19 6 -0.000003296 0.000000210 -0.000004151 20 6 -0.000000737 -0.000000564 -0.000000129 21 6 0.000000731 0.000000483 -0.000000658 22 6 0.000001612 -0.000001876 -0.000000386 23 6 0.000001308 -0.000003284 -0.000000533 24 6 -0.000000564 -0.000002134 0.000000568 25 6 -0.000001241 -0.000001042 -0.000001006 26 6 0.000000184 0.000001050 -0.000001984 27 6 -0.000002381 0.000000139 0.000000356 28 6 -0.000000063 -0.000000309 0.000000150 29 6 -0.000001061 0.000000714 -0.000000219 30 6 -0.000001072 0.000001286 0.000002072 31 6 -0.000000409 0.000000859 0.000000780 32 1 0.000002228 -0.000002647 -0.000001030 33 1 0.000002902 -0.000000426 0.000000976 34 1 -0.000000688 -0.000000229 -0.000000072 35 1 0.000000013 0.000001535 0.000001130 36 1 0.000000653 0.000001615 0.000001150 37 1 0.000001082 0.000000048 -0.000000044 38 1 0.000001107 -0.000001079 -0.000000822 39 1 -0.000001217 -0.000001711 -0.000001382 40 1 -0.000001153 -0.000000580 -0.000000787 41 1 -0.000001067 -0.000000672 -0.000000482 42 1 -0.000000843 0.000000957 0.000000034 43 1 -0.000000177 0.000002120 0.000001370 44 1 0.000001958 0.000000255 0.000000770 45 1 0.000000815 0.000000027 0.000001153 46 1 -0.000001111 0.000000273 0.000000224 47 1 -0.000001717 0.000002221 0.000000604 48 1 -0.000001798 0.000001913 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003364 RMS 0.000000548 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= -1.38D-08 DEPred=-1.39D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00248 0.00313 0.00427 0.00649 Eigenvalues --- 0.00723 0.00778 0.01090 0.01233 0.01473 Eigenvalues --- 0.01583 0.01697 0.01797 0.01828 0.01885 Eigenvalues --- 0.01987 0.02087 0.02129 0.02142 0.02185 Eigenvalues --- 0.02204 0.02209 0.02264 0.02277 0.02367 Eigenvalues --- 0.02430 0.02453 0.02492 0.02678 0.02776 Eigenvalues --- 0.02896 0.03164 0.03582 0.04215 0.04460 Eigenvalues --- 0.04695 0.04811 0.05091 0.05413 0.05490 Eigenvalues --- 0.05526 0.05698 0.06250 0.06637 0.07360 Eigenvalues --- 0.07525 0.07917 0.08533 0.08808 0.10913 Eigenvalues --- 0.11676 0.12294 0.12798 0.13658 0.13996 Eigenvalues --- 0.14588 0.15051 0.15226 0.15414 0.15596 Eigenvalues --- 0.15763 0.15886 0.15924 0.16173 0.16379 Eigenvalues --- 0.17085 0.17520 0.18302 0.19410 0.19944 Eigenvalues --- 0.21078 0.21334 0.21622 0.21995 0.22421 Eigenvalues --- 0.22524 0.22707 0.23248 0.23645 0.23957 Eigenvalues --- 0.24067 0.24643 0.25393 0.25881 0.26910 Eigenvalues --- 0.27544 0.28050 0.29593 0.29899 0.30339 Eigenvalues --- 0.30469 0.31732 0.32482 0.33264 0.33475 Eigenvalues --- 0.34174 0.34415 0.34433 0.34654 0.34679 Eigenvalues --- 0.35329 0.35379 0.35469 0.35525 0.35587 Eigenvalues --- 0.35669 0.35791 0.35877 0.35956 0.36312 Eigenvalues --- 0.37001 0.37082 0.37757 0.38777 0.39577 Eigenvalues --- 0.41439 0.42242 0.42979 0.43199 0.43800 Eigenvalues --- 0.44655 0.45365 0.45554 0.46508 0.47386 Eigenvalues --- 0.47819 0.48286 0.48899 0.49707 0.50135 Eigenvalues --- 0.51583 0.52423 0.53360 0.55261 0.59317 Eigenvalues --- 0.60529 0.65518 1.26180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-1.26330299D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.68306 0.01369 0.06691 0.00386 0.23249 Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49738 0.00000 0.00000 0.00000 -0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 0.00000 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.335205D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927847 6.677459 2 9 0 -2.006621 10.812462 2.835606 3 9 0 2.412498 9.468864 0.000275 4 8 0 1.072993 8.393389 4.471686 5 7 0 1.117143 11.170056 5.084222 6 7 0 2.152203 10.906936 5.913866 7 7 0 2.698826 12.551857 4.461747 8 7 0 -0.511449 7.358173 6.486305 9 7 0 3.789855 4.281564 11.978334 10 6 0 3.071499 11.760100 5.502088 11 6 0 1.463180 12.146048 4.227231 12 6 0 -0.104850 10.396224 5.145463 13 6 0 -0.064424 9.169050 4.193659 14 6 0 -1.365219 8.319596 4.372333 15 6 0 -1.373929 7.104418 3.433674 16 6 0 -1.499466 7.859425 5.800519 17 6 0 -2.209285 7.235684 8.040670 18 6 0 -0.890994 7.007042 7.765402 19 6 0 2.997835 4.743927 11.268250 20 6 0 0.109624 6.428802 8.681405 21 6 0 -0.108419 6.398247 10.064244 22 6 0 0.832811 5.843341 10.916334 23 6 0 2.017462 5.315879 10.389512 24 6 0 2.251197 5.348626 9.010409 25 6 0 1.300497 5.902362 8.167279 26 6 0 0.062708 9.652298 2.751562 27 6 0 1.188246 9.325185 1.997434 28 6 0 1.313647 9.799287 0.701839 29 6 0 0.353464 10.599910 0.105921 30 6 0 -0.775090 10.932395 0.846878 31 6 0 -0.898891 10.457701 2.141353 32 1 0 4.042823 11.817543 5.972673 33 1 0 0.793149 12.525562 3.469303 34 1 0 0.904153 7.946042 5.320587 35 1 0 -2.219745 8.957274 4.136018 36 1 0 -2.757814 7.022090 8.945889 37 1 0 -1.011568 6.825361 10.485913 38 1 0 0.658227 5.825164 11.985887 39 1 0 3.169860 4.940080 8.605238 40 1 0 1.475272 5.924006 7.098117 41 1 0 1.961439 8.705054 2.430497 42 1 0 0.486032 10.953343 -0.909337 43 1 0 -1.558317 11.555709 0.432443 44 1 0 -0.946312 11.045120 4.900996 45 1 0 -0.210017 10.061576 6.177805 46 1 0 -0.494881 6.482319 3.614807 47 1 0 -2.270646 6.503227 3.600060 48 1 0 -1.365160 7.426844 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649055 4.244137 4.790035 0.000000 5 N 5.472005 3.865494 5.515299 2.843770 0.000000 6 N 5.994181 5.174980 6.091500 3.092328 1.352365 7 N 7.660723 5.273619 5.430614 4.465007 2.190564 8 N 2.553176 5.243591 7.421123 2.764203 4.375911 9 N 9.348825 12.642833 13.125513 8.979878 10.105616 10 C 7.269436 5.813385 5.996165 4.048518 2.083812 11 C 6.607084 3.969205 5.092708 3.780801 1.344149 12 C 4.096434 3.020832 5.802586 2.419222 1.447699 13 C 4.035575 2.883963 4.879498 1.404516 2.488620 14 C 2.848937 2.997884 5.891252 2.441351 3.846300 15 C 3.717696 3.808881 5.631684 2.954039 5.045707 16 C 1.733227 4.215251 7.178899 2.944225 4.280186 17 C 1.717993 6.318790 9.539179 4.985106 5.940117 18 C 2.539595 6.326826 8.790383 4.077716 5.343409 19 C 8.191563 11.531747 12.232536 7.950904 9.114513 20 C 3.986055 7.607124 9.481942 4.744409 6.036084 21 C 4.704282 8.679958 10.819759 6.054175 7.005196 22 C 6.078598 9.902156 11.610348 6.934978 7.903687 23 C 6.760585 10.171881 11.195516 6.736746 7.951607 24 C 6.292509 9.279585 9.908829 5.590953 7.112669 25 C 4.975488 7.966985 8.980893 4.462553 6.106345 26 C 5.265281 2.373851 3.622808 2.358889 2.976026 27 C 6.429404 3.622389 2.346930 2.646403 3.596786 28 C 7.599785 4.074760 1.344933 4.030659 4.595966 29 C 7.843675 3.614742 2.351606 4.944327 5.068704 30 C 6.923995 2.342242 3.608237 4.795957 4.646732 31 C 5.600118 1.354588 4.065380 3.685128 3.637626 32 H 8.070190 6.888189 6.621465 4.774692 3.125411 33 H 6.765019 3.342902 4.898965 4.261213 2.133151 34 H 4.126561 4.781642 5.735836 0.974300 3.239675 35 H 2.848934 2.275569 6.230872 3.357494 4.114646 36 H 2.453862 7.229576 10.618043 6.047647 6.865375 37 H 4.432325 8.684141 11.342881 6.555535 7.251624 38 H 6.777276 10.756495 12.649463 7.951794 8.741364 39 H 7.114969 9.724684 9.753403 5.780004 7.444716 40 H 4.914973 7.361358 7.988979 3.627371 5.630726 41 H 6.571628 4.511184 2.587052 2.247871 3.719050 42 H 8.877844 4.500863 2.596602 5.987762 6.030591 43 H 7.363400 2.555110 4.506558 5.765375 5.380136 44 H 4.130589 2.333285 6.146809 3.360591 2.075337 45 H 3.542165 3.868062 6.737268 2.709207 2.045972 46 H 4.208268 4.652167 5.516987 2.616230 5.170366 47 H 3.467216 4.384474 6.609485 3.938574 5.954758 48 H 4.613237 3.474530 4.914452 3.348399 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473974 6.432655 0.000000 9 N 9.129908 11.228854 7.624246 0.000000 10 C 1.320060 1.359439 5.760483 9.918987 0.000000 11 C 2.203381 1.321552 5.650338 11.284641 2.088278 12 C 2.438351 3.602058 3.345583 9.962224 3.475131 13 C 3.300423 4.376164 2.955559 9.967153 4.273119 14 C 4.630648 5.868261 2.474295 10.036520 5.726943 15 C 5.748400 6.878871 3.182266 10.375181 6.761327 16 C 4.757610 6.437148 1.302971 8.885010 6.016481 17 C 6.084732 8.072171 2.305148 7.760264 7.402799 18 C 5.281894 7.385521 1.379651 6.862024 6.589045 19 C 8.207753 10.362513 6.482003 1.159868 9.081891 20 C 5.646688 7.874089 2.463316 5.387437 6.877754 21 C 6.531793 8.782682 3.726331 4.831213 7.724935 22 C 7.239163 9.494625 4.871028 3.508718 8.326694 23 C 7.163063 9.378807 5.079506 2.595292 8.156341 24 C 6.363425 8.530957 4.247540 3.509226 7.354469 25 C 5.554190 7.739643 2.868485 4.831980 6.674788 26 C 3.992527 4.275663 4.420517 11.307950 4.589232 27 C 4.332389 4.331987 5.187298 11.481500 4.664553 28 C 5.394005 4.861303 6.538353 12.795945 5.475145 29 C 6.087853 5.318275 7.208761 13.881084 6.152428 30 C 5.851842 5.268589 6.681894 13.747058 6.095271 31 C 4.872663 4.765846 5.351242 12.525782 5.362349 32 H 2.099312 2.151382 6.394622 9.639654 1.080842 33 H 3.231543 2.148777 6.124229 12.220776 3.147861 34 H 3.267491 5.017170 1.925724 8.129039 4.390600 35 H 5.106451 6.100775 3.316511 10.930667 6.141599 36 H 6.956540 8.969993 3.347934 7.718690 8.263741 37 H 6.897268 9.102217 4.065818 5.634881 8.115517 38 H 8.057655 10.296850 5.827835 3.491396 9.115207 39 H 6.624385 8.679260 4.887646 3.492251 7.493457 40 H 5.166263 7.237123 2.525512 5.645478 6.257416 41 H 4.125353 4.412212 4.937493 10.680429 4.472160 42 H 7.023844 6.024969 8.283461 14.883546 6.960019 43 H 6.650929 5.945660 7.440731 14.656866 6.868644 44 H 3.262789 3.968656 4.036816 10.875002 4.124963 45 H 2.522772 4.196156 2.737594 9.113377 3.756319 46 H 5.645348 6.910598 3.002148 9.651469 6.643483 47 H 6.656421 7.875537 3.486562 10.576433 7.732460 48 H 6.074517 6.861008 4.184779 11.331419 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346225 1.553551 0.000000 14 C 4.760528 2.549243 1.563829 0.000000 15 C 5.839260 3.921322 2.560290 1.535517 0.000000 16 C 5.443128 2.968063 2.521202 1.506484 2.487518 17 C 7.220873 4.774922 4.810180 3.917144 4.683958 18 C 6.668596 4.355302 4.256154 3.668870 4.359653 19 C 10.330659 8.891773 8.888700 8.909283 9.277113 20 C 7.372834 5.318770 5.261094 4.931365 5.495095 21 C 8.341335 6.338630 6.491768 6.137507 6.787095 22 C 9.212252 7.410189 7.553789 7.333971 7.902545 23 C 9.215864 7.603562 7.587474 7.528033 7.942549 24 C 8.348935 6.779897 6.569537 6.589148 6.879267 25 C 7.384718 5.594744 5.322021 5.229787 5.568169 26 C 3.218340 2.512423 1.526216 2.538103 3.003480 27 C 3.606224 3.567816 2.533173 3.629261 3.682300 28 C 4.237692 4.702581 3.806453 4.778947 4.684903 29 C 4.539516 5.064438 4.351045 5.133807 5.126041 30 C 4.231973 4.383439 3.849075 4.427618 4.658705 31 C 3.575023 3.107887 2.562991 3.125096 3.624950 32 H 3.131939 4.461795 5.200854 6.636538 7.615856 33 H 1.080476 2.854820 3.539251 4.812916 5.838347 34 H 4.375842 2.655587 1.924540 2.487725 3.075456 35 H 4.872426 2.749970 2.166467 1.092105 2.154476 36 H 8.144782 5.732908 5.869197 4.953813 5.683874 37 H 8.579347 6.487958 6.781034 6.303465 7.067054 38 H 10.039834 8.262461 8.510147 8.263336 8.882932 39 H 8.602655 7.243153 6.914247 7.064386 7.216332 40 H 6.852441 5.129364 4.619183 4.608377 4.789516 41 H 3.913688 3.807972 2.725464 3.871170 3.833156 42 H 5.362993 6.109021 5.433900 6.185450 6.093884 43 H 4.886549 5.066511 4.698362 5.102200 5.371720 44 H 2.733433 1.090361 2.190363 2.807747 4.226703 45 H 3.308981 1.090311 2.180513 2.762012 4.198777 46 H 6.023861 4.220626 2.781885 2.169544 1.092036 47 H 6.795309 4.715333 3.510895 2.171498 1.092344 48 H 5.800467 4.242356 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734865 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716928 3.034764 2.503544 3.719572 1.400258 22 C 5.972911 4.411622 3.775457 2.453546 2.420882 23 C 6.316428 5.202701 4.266744 1.435424 2.792145 24 C 5.538499 4.939360 3.764804 2.453768 2.421024 25 C 4.155892 3.756641 2.486857 3.720074 1.399873 26 C 3.866642 6.243128 5.748524 10.258707 6.749531 27 C 4.882182 7.240852 6.554882 10.498123 7.363961 28 C 6.137850 8.534727 7.908919 11.833943 8.745474 29 C 6.585746 8.991438 8.551318 12.879551 9.539210 30 C 5.874217 8.214210 7.955364 12.693979 9.079917 31 C 4.527828 6.848392 6.598261 11.451286 7.747349 32 H 6.812731 8.022400 7.120207 8.897819 7.200404 33 H 5.697674 7.608865 7.193530 11.235572 8.050075 34 H 2.452594 4.194873 3.175121 7.071898 3.772054 35 H 2.120056 4.267352 4.329135 9.790004 5.699094 36 H 3.489688 1.079781 2.208799 6.611421 2.940093 37 H 4.822889 2.753562 2.729236 4.584728 2.161153 38 H 6.859492 5.077098 4.648593 2.675414 3.403666 39 H 6.179937 5.875691 4.633378 2.675762 3.403989 40 H 3.778713 4.023042 2.686532 4.593560 2.150957 41 H 4.904080 7.143391 6.283378 9.740151 6.905389 42 H 7.650928 10.059243 9.629153 13.898188 10.611102 43 H 6.517838 8.773340 8.654940 13.585787 9.854571 44 H 3.356154 5.095533 4.951156 9.787913 6.059445 45 H 2.579630 3.931031 3.509184 8.029965 4.423486 46 H 2.771813 4.805727 4.202342 8.590475 5.102813 47 H 2.697408 4.501031 4.416712 9.468536 5.611710 48 H 3.440360 5.716464 5.412473 10.249644 6.538464 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005839 9.042385 8.997993 7.904697 6.702547 27 C 8.678810 9.581041 9.337511 8.131710 7.056579 28 C 10.062007 10.964334 10.698005 9.472049 8.421341 29 C 10.818296 11.820311 11.680844 10.510342 9.378130 30 C 10.293823 11.396393 11.419521 10.343120 9.121270 31 C 8.937350 10.064363 10.147688 9.121932 7.867669 32 H 7.958802 8.392559 8.116784 7.367811 6.879390 33 H 9.047103 10.005595 10.068156 9.183582 8.136041 34 H 5.091488 5.978196 5.818179 4.709128 3.526666 35 H 6.793393 8.061474 8.385694 7.534676 6.162439 36 H 2.942652 4.262006 5.272425 5.281556 4.281345 37 H 1.084394 2.133392 3.385683 3.873434 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147629 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238918 9.026219 8.650755 7.392213 6.418925 42 H 11.896292 12.887159 12.719680 11.529528 10.419247 43 H 11.021489 12.176231 12.282707 11.252634 9.998042 44 H 6.996758 8.149114 8.469472 7.717601 6.493436 45 H 5.341789 6.429203 6.724714 6.024377 4.851672 46 H 6.461553 7.448714 7.319089 6.159441 4.927954 47 H 6.817032 7.974632 8.117531 7.145071 5.828687 48 H 7.844093 8.946234 8.938053 7.824668 6.542590 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384315 32 H 5.559241 5.492084 6.269246 7.036532 7.090102 33 H 3.050303 3.544703 3.919484 3.900487 3.445964 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758508 4.040210 4.998743 5.055822 4.099582 36 H 7.296782 8.316048 9.604894 10.031245 9.209542 37 H 8.304567 9.118256 10.487086 11.129006 10.480203 38 H 10.013708 10.597181 11.981359 12.807212 12.337574 39 H 8.131723 8.174290 9.461561 10.592647 10.567054 40 H 5.898139 6.137375 7.480395 8.486068 8.320222 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993143 4.928736 4.988023 4.059298 45 H 3.461363 4.469107 5.690040 6.121690 5.431061 46 H 3.332396 3.678410 4.770581 5.475996 5.248155 47 H 4.010129 4.742972 5.666644 5.989806 5.425333 48 H 2.668727 3.205896 3.956607 4.270775 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399120 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434741 5.026429 4.940808 0.000000 35 H 2.823938 7.125601 4.717490 3.490635 0.000000 36 H 7.846065 8.836575 8.537596 5.235122 5.212419 37 H 9.101554 8.416536 9.218575 5.621966 6.806315 38 H 10.990899 9.139082 10.837238 6.998915 8.928229 39 H 9.422351 7.415656 9.463938 4.995815 8.072151 40 H 7.124645 6.526310 7.564002 2.752167 5.623869 41 H 3.367026 5.154296 4.127991 3.169634 4.522689 42 H 3.386795 7.794849 4.662476 6.930414 6.063096 43 H 2.135611 7.882606 3.961379 6.556478 4.572288 44 H 2.821869 5.161066 2.695771 3.633807 2.562405 45 H 4.113929 4.605665 3.796519 2.540016 3.070404 46 H 4.258868 7.390190 6.180695 2.647540 3.061409 47 H 4.432539 8.586684 6.758140 3.888608 2.512407 48 H 3.076586 7.833218 5.640912 3.742601 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726898 2.457342 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747533 4.298137 4.956574 2.472074 0.000000 41 H 8.219127 8.789867 10.064671 7.332308 5.455022 42 H 11.095169 12.212075 13.878569 11.571059 9.507479 43 H 9.719632 11.124181 13.085651 11.528954 9.238504 44 H 5.985605 7.000137 8.945287 8.242317 6.075954 45 H 4.836531 5.447510 7.241191 6.598918 4.561432 46 H 5.816584 6.899039 8.475640 6.380691 4.040626 47 H 5.392999 7.007427 8.908432 7.556079 5.157887 48 H 6.714283 8.125817 9.936723 8.085682 5.700170 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984982 4.539077 0.000000 45 H 4.538468 7.176860 6.087654 1.771928 0.000000 46 H 3.518046 6.435847 6.082568 4.762061 4.411484 47 H 4.911869 6.909231 6.005729 4.906637 4.853123 48 H 3.563946 5.171986 4.573542 4.424016 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729717 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719609732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295045663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000021 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 6.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001943 0.000001160 2 9 0.000000444 0.000001800 0.000001200 3 9 -0.000001586 -0.000000622 -0.000000721 4 8 -0.000000510 -0.000000507 -0.000000169 5 7 0.000001394 -0.000000381 0.000000014 6 7 0.000001879 -0.000001311 -0.000000319 7 7 0.000002218 -0.000001495 -0.000000443 8 7 -0.000000389 0.000000430 0.000000209 9 7 -0.000000153 -0.000003038 -0.000001965 10 6 0.000002021 -0.000001584 -0.000000654 11 6 0.000001846 -0.000000469 0.000000033 12 6 0.000000928 0.000000244 0.000000586 13 6 -0.000000363 0.000000632 0.000000387 14 6 -0.000000543 0.000001166 0.000000726 15 6 -0.000001783 0.000001454 0.000000567 16 6 -0.000000134 0.000001040 0.000000756 17 6 0.000000234 0.000001225 0.000000806 18 6 -0.000000068 0.000000600 0.000000107 19 6 0.000000035 -0.000002566 -0.000001578 20 6 -0.000000069 -0.000000236 -0.000000371 21 6 0.000000378 -0.000000389 -0.000000038 22 6 0.000000525 -0.000001018 -0.000000494 23 6 -0.000000019 -0.000001726 -0.000001245 24 6 -0.000000597 -0.000001750 -0.000001109 25 6 -0.000000573 -0.000001052 -0.000000844 26 6 -0.000000296 0.000000580 0.000000297 27 6 -0.000000744 -0.000000100 -0.000000249 28 6 -0.000001024 0.000000028 -0.000000199 29 6 -0.000000865 0.000000802 0.000000223 30 6 -0.000000377 0.000001233 0.000000949 31 6 -0.000000260 0.000001549 0.000000570 32 1 0.000002368 -0.000002429 -0.000000998 33 1 0.000001781 -0.000000049 0.000000310 34 1 -0.000000329 -0.000000292 -0.000000484 35 1 -0.000000224 0.000001792 0.000001085 36 1 0.000000482 0.000001453 0.000001089 37 1 0.000000912 0.000000172 0.000000298 38 1 0.000000945 -0.000001128 -0.000000487 39 1 -0.000001032 -0.000002242 -0.000001579 40 1 -0.000001041 -0.000000962 -0.000000810 41 1 -0.000001094 -0.000000635 -0.000000613 42 1 -0.000000999 0.000000786 0.000000262 43 1 -0.000000074 0.000001854 0.000001214 44 1 0.000001410 0.000000896 0.000000866 45 1 0.000001261 0.000000236 0.000000341 46 1 -0.000001992 0.000000741 0.000000034 47 1 -0.000002025 0.000001863 0.000000724 48 1 -0.000001913 0.000001460 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003038 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000279 RMS 0.000000066 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= -1.65D-10 DEPred=-1.34D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00031 0.00169 0.00222 0.00364 Eigenvalues --- 0.00529 0.00595 0.00751 0.00962 0.01102 Eigenvalues --- 0.01436 0.01502 0.01569 0.01738 0.01821 Eigenvalues --- 0.01850 0.01947 0.02008 0.02076 0.02113 Eigenvalues --- 0.02151 0.02167 0.02196 0.02211 0.02261 Eigenvalues --- 0.02310 0.02412 0.02511 0.02609 0.02695 Eigenvalues --- 0.02819 0.03172 0.03285 0.04001 0.04103 Eigenvalues --- 0.04457 0.04670 0.04912 0.05236 0.05468 Eigenvalues --- 0.05556 0.05761 0.05916 0.06292 0.06461 Eigenvalues --- 0.07151 0.07949 0.08715 0.08949 0.10421 Eigenvalues --- 0.11457 0.12345 0.12745 0.13050 0.13502 Eigenvalues --- 0.13916 0.14502 0.15176 0.15368 0.15443 Eigenvalues --- 0.15649 0.15746 0.15901 0.15998 0.16229 Eigenvalues --- 0.16780 0.17648 0.18351 0.18690 0.18942 Eigenvalues --- 0.20489 0.20774 0.21569 0.22088 0.22181 Eigenvalues --- 0.22451 0.22711 0.23191 0.23343 0.23744 Eigenvalues --- 0.23894 0.24488 0.25073 0.25561 0.25922 Eigenvalues --- 0.26817 0.27682 0.28793 0.29488 0.29690 Eigenvalues --- 0.30154 0.30890 0.31639 0.32527 0.33223 Eigenvalues --- 0.33565 0.34131 0.34305 0.34521 0.34679 Eigenvalues --- 0.34917 0.35170 0.35457 0.35507 0.35583 Eigenvalues --- 0.35599 0.35652 0.35775 0.36067 0.36254 Eigenvalues --- 0.36693 0.37533 0.37948 0.38320 0.39783 Eigenvalues --- 0.40336 0.41610 0.42369 0.43634 0.44054 Eigenvalues --- 0.45194 0.45781 0.46245 0.46547 0.46825 Eigenvalues --- 0.47702 0.47799 0.48498 0.49733 0.50739 Eigenvalues --- 0.52599 0.52819 0.54419 0.56099 0.59330 Eigenvalues --- 0.62206 0.65204 1.24877 Eigenvalue 1 is 3.98D-07 Eigenvector: D13 D59 D57 D62 D58 1 -0.19568 0.18532 0.18362 0.17948 0.17801 D60 D56 D61 D54 D76 1 0.17778 0.17347 0.17218 0.17177 -0.17050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-2.62472248D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93042 0.05608 0.00289 0.00960 0.00101 Iteration 1 RMS(Cart)= 0.00010600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55561 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54009 R9 2.73575 0.00000 0.00000 0.00001 0.00001 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00002 0.00002 2.71258 R33 2.64610 0.00000 0.00000 0.00001 0.00001 2.64611 R34 2.64538 0.00000 0.00000 -0.00001 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61784 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95763 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 -0.00001 -0.00001 1.86035 A18 1.93137 0.00000 0.00000 0.00002 0.00002 1.93139 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89708 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86966 A24 1.91498 0.00000 0.00000 0.00003 0.00003 1.91501 A25 1.90811 0.00000 0.00000 -0.00002 -0.00002 1.90808 A26 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 -0.00001 -0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 -0.00001 -0.00001 1.92288 A34 1.92527 0.00000 0.00000 0.00001 0.00001 1.92528 A35 1.92878 0.00000 0.00000 0.00001 0.00001 1.92879 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98479 A40 2.14645 0.00000 0.00000 -0.00001 -0.00001 2.14644 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15186 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09282 0.00000 0.00000 0.00001 0.00001 2.09283 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09575 A62 2.09957 0.00000 0.00000 0.00001 0.00001 2.09958 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 -0.00001 -0.00001 2.13974 A68 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 -0.00001 -0.00001 2.13826 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 -0.00001 -0.00001 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 A85 3.14186 0.00000 0.00000 -0.00003 -0.00003 3.14183 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12760 0.00000 0.00000 -0.00001 -0.00001 3.12759 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11312 0.00000 0.00000 0.00001 0.00001 -3.11311 D5 1.26510 0.00000 0.00000 -0.00007 -0.00007 1.26504 D6 -0.84828 0.00000 0.00000 -0.00011 -0.00011 -0.84839 D7 -2.94935 0.00000 0.00000 -0.00010 -0.00010 -2.94945 D8 0.00506 0.00000 0.00000 -0.00001 -0.00001 0.00505 D9 3.08671 0.00000 0.00000 0.00005 0.00004 3.08676 D10 -0.00605 0.00000 0.00000 0.00000 0.00001 -0.00605 D11 -3.14006 0.00000 0.00000 -0.00003 -0.00003 -3.14010 D12 -3.08136 0.00000 0.00000 -0.00005 -0.00005 -3.08141 D13 0.06781 0.00000 0.00000 -0.00009 -0.00009 0.06772 D14 -1.58219 0.00000 0.00000 -0.00004 -0.00004 -1.58223 D15 2.55938 0.00000 0.00000 -0.00006 -0.00006 2.55933 D16 0.51571 0.00000 0.00000 -0.00007 -0.00007 0.51565 D17 1.48648 0.00000 0.00000 0.00002 0.00002 1.48650 D18 -0.65513 0.00000 0.00000 0.00001 0.00001 -0.65512 D19 -2.69880 0.00000 0.00000 0.00000 0.00000 -2.69880 D20 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00084 0.00000 0.00000 -0.00001 0.00000 -0.00085 D23 -3.13532 0.00000 0.00000 0.00002 0.00002 -3.13530 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.13775 0.00000 0.00000 0.00004 0.00004 3.13779 D26 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13582 0.00000 0.00000 0.00001 0.00001 -3.13581 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 0.00000 -0.00005 -0.00005 -3.13633 D30 0.95314 0.00000 0.00000 -0.00001 -0.00001 0.95312 D31 3.07523 0.00000 0.00000 0.00002 0.00001 3.07525 D32 -1.09163 0.00000 0.00000 0.00001 0.00001 -1.09163 D33 3.07715 0.00000 0.00000 -0.00001 -0.00001 3.07714 D34 -1.08393 0.00000 0.00000 0.00002 0.00002 -1.08392 D35 1.03238 0.00000 0.00000 0.00001 0.00001 1.03239 D36 -1.11089 0.00000 0.00000 0.00001 0.00001 -1.11088 D37 1.01121 0.00000 0.00000 0.00004 0.00004 1.01124 D38 3.12752 0.00000 0.00000 0.00003 0.00003 3.12755 D39 -1.04249 0.00000 0.00000 0.00005 0.00005 -1.04244 D40 1.08930 0.00000 0.00000 0.00005 0.00005 1.08935 D41 -3.13075 0.00000 0.00000 0.00006 0.00006 -3.13069 D42 3.12819 0.00000 0.00000 0.00002 0.00002 3.12821 D43 -1.02320 0.00000 0.00000 0.00002 0.00002 -1.02319 D44 1.03993 0.00000 0.00000 0.00003 0.00003 1.03996 D45 1.02361 0.00000 0.00000 0.00004 0.00004 1.02365 D46 -3.12778 0.00000 0.00000 0.00003 0.00003 -3.12775 D47 -1.06465 0.00000 0.00000 0.00005 0.00004 -1.06460 D48 -0.02871 0.00000 0.00000 0.00005 0.00005 -0.02867 D49 -3.13846 0.00000 0.00000 0.00004 0.00004 -3.13842 D50 2.04351 0.00000 0.00000 0.00003 0.00003 2.04355 D51 -1.06624 0.00000 0.00000 0.00003 0.00003 -1.06621 D52 -2.13099 0.00000 0.00000 0.00005 0.00005 -2.13095 D53 1.04244 0.00000 0.00000 0.00004 0.00005 1.04249 D54 1.00712 0.00000 0.00000 0.00007 0.00007 1.00719 D55 3.10357 0.00000 0.00000 0.00007 0.00007 3.10363 D56 -1.08915 0.00000 0.00000 0.00008 0.00008 -1.08907 D57 -1.13147 0.00000 0.00000 0.00006 0.00006 -1.13141 D58 0.96498 0.00000 0.00000 0.00006 0.00006 0.96504 D59 3.05544 0.00000 0.00000 0.00007 0.00007 3.05551 D60 3.08509 0.00000 0.00000 0.00007 0.00007 3.08516 D61 -1.10165 0.00000 0.00000 0.00007 0.00007 -1.10158 D62 0.98882 0.00000 0.00000 0.00008 0.00008 0.98890 D63 2.36969 0.00000 0.00000 0.00005 0.00005 2.36975 D64 -0.78752 0.00000 0.00000 0.00005 0.00006 -0.78746 D65 -1.76453 0.00000 0.00000 0.00004 0.00005 -1.76448 D66 1.36144 0.00000 0.00000 0.00005 0.00005 1.36149 D67 0.30966 0.00000 0.00000 0.00003 0.00004 0.30970 D68 -2.84755 0.00000 0.00000 0.00004 0.00004 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00000 0.00005 0.00005 3.13767 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00005 0.00005 -0.02638 D73 2.83195 0.00000 0.00000 -0.00003 -0.00004 2.83192 D74 -0.30741 0.00000 0.00000 -0.00007 -0.00007 -0.30748 D75 -0.32082 0.00000 0.00000 -0.00009 -0.00009 -0.32091 D76 2.82300 0.00000 0.00000 -0.00012 -0.00013 2.82287 D77 3.13263 0.00000 0.00000 -0.00006 -0.00006 3.13257 D78 -0.02747 0.00000 0.00000 -0.00006 -0.00006 -0.02754 D79 -0.01118 0.00000 0.00000 -0.00002 -0.00002 -0.01120 D80 3.11190 0.00000 0.00000 -0.00003 -0.00002 3.11188 D81 -3.13627 0.00000 0.00000 0.00007 0.00007 -3.13620 D82 -0.00122 0.00000 0.00000 0.00004 0.00004 -0.00118 D83 0.00751 0.00000 0.00000 0.00004 0.00003 0.00754 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 0.00002 0.00002 3.13924 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 0.00003 0.00003 0.01591 D89 3.13794 0.00000 0.00000 0.00008 0.00008 3.13802 D90 0.00037 0.00000 0.00000 0.00003 0.00003 0.00040 D91 0.00599 0.00000 0.00000 0.00004 0.00004 0.00603 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D94 0.00322 0.00000 0.00000 -0.00004 -0.00004 0.00318 D95 -0.00399 0.00000 0.00000 -0.00002 -0.00001 -0.00400 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D99 3.13839 0.00000 0.00000 -0.00004 -0.00004 3.13835 D100 0.00336 0.00000 0.00000 -0.00001 -0.00001 0.00335 D101 -3.10968 0.00000 0.00000 0.00001 0.00001 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 -0.00001 -0.00001 -0.02211 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13915 0.00000 0.00000 0.00001 0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00226 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 -0.00002 -0.00002 -3.14043 D114 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00065 D115 -0.00082 0.00000 0.00000 -0.00002 -0.00002 -0.00084 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-3.309380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927711 6.677395 2 9 0 -2.006621 10.812491 2.835714 3 9 0 2.412358 9.468892 0.000165 4 8 0 1.073052 8.393415 4.471619 5 7 0 1.117186 11.170073 5.084137 6 7 0 2.152269 10.907000 5.913778 7 7 0 2.698817 12.551927 4.461639 8 7 0 -0.511378 7.358221 6.486333 9 7 0 3.789616 4.281310 11.978482 10 6 0 3.071532 11.760191 5.501980 11 6 0 1.463190 12.146078 4.227136 12 6 0 -0.104803 10.396227 5.145440 13 6 0 -0.064393 9.169047 4.193645 14 6 0 -1.365164 8.319557 4.372329 15 6 0 -1.373826 7.104365 3.433683 16 6 0 -1.499412 7.859388 5.800513 17 6 0 -2.209265 7.235606 8.040638 18 6 0 -0.890945 7.007067 7.765410 19 6 0 2.997679 4.743748 11.268358 20 6 0 0.109654 6.428850 8.681442 21 6 0 -0.108422 6.398319 10.064282 22 6 0 0.832762 5.843370 10.916392 23 6 0 2.017395 5.315833 10.389590 24 6 0 2.251169 5.348578 9.010495 25 6 0 1.300519 5.902371 8.167345 26 6 0 0.062689 9.652316 2.751557 27 6 0 1.188189 9.325194 1.997381 28 6 0 1.313552 9.799325 0.701785 29 6 0 0.353355 10.599989 0.105935 30 6 0 -0.775169 10.932464 0.846946 31 6 0 -0.898924 10.457744 2.141409 32 1 0 4.042855 11.817681 5.972565 33 1 0 0.793149 12.525540 3.469192 34 1 0 0.904285 7.946123 5.320559 35 1 0 -2.219714 8.957196 4.135999 36 1 0 -2.757806 7.021965 8.945841 37 1 0 -1.011559 6.825485 10.485930 38 1 0 0.658153 5.825186 11.985943 39 1 0 3.169815 4.939965 8.605348 40 1 0 1.475316 5.924003 7.098187 41 1 0 1.961390 8.705040 2.430400 42 1 0 0.485891 10.953448 -0.909321 43 1 0 -1.558404 11.555795 0.432551 44 1 0 -0.946282 11.045119 4.901013 45 1 0 -0.209902 10.061577 6.177784 46 1 0 -0.494790 6.482272 3.614887 47 1 0 -2.270553 6.503174 3.600018 48 1 0 -1.364982 7.426770 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904405 0.000000 3 F 8.727963 5.419684 0.000000 4 O 4.649108 4.244114 4.790020 0.000000 5 N 5.472120 3.865417 5.515275 2.843757 0.000000 6 N 5.994324 5.174918 6.091520 3.092352 1.352371 7 N 7.660839 5.273558 5.430646 4.465023 2.190566 8 N 2.553179 5.243544 7.421155 2.764257 4.375911 9 N 9.348804 12.642899 13.125850 8.980096 10.105886 10 C 7.269574 5.813326 5.996210 4.048549 2.083819 11 C 6.607195 3.969144 5.092693 3.780801 1.344155 12 C 4.096523 3.020765 5.802577 2.419222 1.447706 13 C 4.035594 2.883945 4.879496 1.404512 2.488616 14 C 2.848923 2.997895 5.891219 2.441355 3.846320 15 C 3.717651 3.808962 5.631627 2.954009 5.045702 16 C 1.733223 4.215224 7.178892 2.944268 4.280236 17 C 1.717995 6.318735 9.539192 4.985181 5.940220 18 C 2.539592 6.326759 8.790416 4.077782 5.343448 19 C 8.191549 11.531789 12.232816 7.951096 9.114741 20 C 3.986046 7.607067 9.482029 4.744498 6.036135 21 C 4.704274 8.679878 10.819853 6.054269 7.005256 22 C 6.078584 9.902102 11.610493 6.935097 7.903788 23 C 6.760566 10.171873 11.195716 6.736889 7.951751 24 C 6.292490 9.279604 9.909038 5.591099 7.112806 25 C 4.975471 7.966978 8.981040 4.462671 6.106428 26 C 5.265266 2.373844 3.622809 2.358873 2.975983 27 C 6.429378 3.622384 2.346937 2.646379 3.596759 28 C 7.599755 4.074765 1.344928 4.030641 4.595923 29 C 7.843629 3.614739 2.351608 4.944303 5.068622 30 C 6.923941 2.342235 3.608242 4.795930 4.646639 31 C 5.600082 1.354584 4.065384 3.685109 3.637549 32 H 8.070337 6.888135 6.621548 4.774742 3.125418 33 H 6.765107 3.342835 4.898886 4.261181 2.133152 34 H 4.126658 4.781621 5.735826 0.974295 3.239610 35 H 2.848917 2.275581 6.230815 3.357499 4.114692 36 H 2.453872 7.229524 10.618059 6.047728 6.865502 37 H 4.432326 8.684019 11.342931 6.555604 7.251646 38 H 6.777271 10.756437 12.649613 7.951919 8.741479 39 H 7.114952 9.724748 9.753671 5.780177 7.444895 40 H 4.914953 7.361378 7.989131 3.627488 5.630800 41 H 6.571612 4.511180 2.587061 2.247849 3.719056 42 H 8.877795 4.500863 2.596603 5.987741 6.030505 43 H 7.363343 2.555111 4.506559 5.765351 5.380038 44 H 4.130662 2.333216 6.146809 3.360599 2.075343 45 H 3.542317 3.868011 6.737248 2.709195 2.045970 46 H 4.208176 4.652262 5.517030 2.616216 5.170362 47 H 3.467178 4.384521 6.609393 3.938577 5.954773 48 H 4.613225 3.474676 4.914305 3.348298 5.237486 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473999 6.432676 0.000000 9 N 9.130241 11.229242 7.624279 0.000000 10 C 1.320060 1.359438 5.760515 9.919394 0.000000 11 C 2.203385 1.321544 5.650351 11.284954 2.088277 12 C 2.438361 3.602070 3.345562 9.962388 3.475143 13 C 3.300443 4.376188 2.955555 9.967298 4.273148 14 C 4.630687 5.868294 2.474294 10.036571 5.726984 15 C 5.748412 6.878883 3.182284 10.375180 6.761344 16 C 4.757682 6.437206 1.302970 8.885030 6.016554 17 C 6.084870 8.072284 2.305151 7.760223 7.402937 18 C 5.281966 7.385578 1.379644 6.862025 6.589122 19 C 8.208040 10.362838 6.482030 1.159866 9.082238 20 C 5.646775 7.874171 2.463314 5.387441 6.877856 21 C 6.531892 8.782773 3.726326 4.831209 7.725049 22 C 7.239309 9.494774 4.871027 3.508710 8.326868 23 C 7.163256 9.379019 5.079513 2.595300 8.156573 24 C 6.363607 8.531162 4.247555 3.509248 7.354690 25 C 5.554309 7.739773 2.868496 4.831998 6.674931 26 C 3.992520 4.275662 4.420519 11.308132 4.589237 27 C 4.332404 4.332016 5.187312 11.481749 4.664590 28 C 5.394002 4.861304 6.538375 12.796221 5.475158 29 C 6.087807 5.318215 7.208766 13.881318 6.152386 30 C 5.851780 5.268514 6.681878 13.747226 6.095210 31 C 4.872615 4.765796 5.351225 12.525923 5.362306 32 H 2.099312 2.151384 6.394668 9.640127 1.080844 33 H 3.231545 2.148771 6.124224 12.221054 3.147859 34 H 3.267439 5.017122 1.925814 8.129202 4.390556 35 H 5.106512 6.100826 3.316505 10.930714 6.141659 36 H 6.956704 8.970132 3.347938 7.718603 8.263906 37 H 6.897329 9.102258 4.065804 5.634875 8.115585 38 H 8.057816 10.297014 5.827839 3.491370 9.115397 39 H 6.624609 8.679523 4.887675 3.492279 7.493733 40 H 5.166367 7.237245 2.525529 5.645503 6.257545 41 H 4.125406 4.412286 4.937519 10.680714 4.472243 42 H 7.023792 6.024897 8.283472 14.883799 6.959968 43 H 6.650855 5.945565 7.440710 14.657011 6.868565 44 H 3.262788 3.968660 4.036781 10.875128 4.124963 45 H 2.522755 4.196146 2.737558 9.113492 3.756303 46 H 5.645355 6.910631 3.002127 9.651429 6.643508 47 H 6.656464 7.875559 3.486634 10.576435 7.732500 48 H 6.074479 6.860972 4.184781 11.331403 6.938655 11 12 13 14 15 11 C 0.000000 12 C 2.522669 0.000000 13 C 3.346243 1.553550 0.000000 14 C 4.760560 2.549269 1.563831 0.000000 15 C 5.839271 3.921337 2.560286 1.535520 0.000000 16 C 5.443182 2.968099 2.521212 1.506481 2.487511 17 C 7.220974 4.774983 4.810200 3.917135 4.683932 18 C 6.668640 4.355303 4.256154 3.668857 4.359644 19 C 10.330922 8.891909 8.888820 8.909323 9.277106 20 C 7.372896 5.318777 5.261111 4.931361 5.495089 21 C 8.341401 6.338636 6.491783 6.137499 6.787090 22 C 9.212368 7.410225 7.553829 7.333972 7.902536 23 C 9.216031 7.603634 7.587544 7.528047 7.942535 24 C 8.349098 6.779972 6.569616 6.589171 6.879259 25 C 7.384821 5.594782 5.322071 5.229799 5.568165 26 C 3.218319 2.512396 1.526211 2.538093 3.003486 27 C 3.606219 3.567802 2.533164 3.629228 3.682250 28 C 4.237656 4.702562 3.806451 4.778925 4.684877 29 C 4.539430 5.064389 4.351033 5.133790 5.126056 30 C 4.231878 4.383376 3.849058 4.427607 4.658749 31 C 3.574956 3.107831 2.562979 3.125097 3.625004 32 H 3.131938 4.461808 5.200894 6.636588 7.615884 33 H 1.080475 2.854837 3.539245 4.812926 5.838336 34 H 4.375793 2.655548 1.924529 2.487769 3.075491 35 H 4.872479 2.750024 2.166475 1.092104 2.154474 36 H 8.144907 5.732985 5.869225 4.953807 5.683843 37 H 8.579370 6.487931 6.781021 6.303444 7.067050 38 H 10.039963 8.262506 8.510193 8.263342 8.882927 39 H 8.602870 7.243265 6.914358 7.064427 7.216330 40 H 6.852539 5.129404 4.619239 4.608395 4.789515 41 H 3.913719 3.807979 2.725460 3.871130 3.833067 42 H 5.362897 6.108972 5.433890 6.185435 6.093904 43 H 4.886444 5.066445 4.698347 5.102199 5.371787 44 H 2.733455 1.090363 2.190376 2.807785 4.226747 45 H 3.308989 1.090308 2.180502 2.762052 4.198798 46 H 6.023888 4.220631 2.781899 2.169536 1.092034 47 H 6.795327 4.715364 3.510899 2.171506 1.092345 48 H 5.800439 4.242355 2.824855 2.173998 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431287 0.000000 18 C 2.226545 1.365997 0.000000 19 C 7.734881 6.613608 5.702163 0.000000 20 C 3.596566 2.537493 1.474669 4.227576 0.000000 21 C 4.716917 3.034754 2.503544 3.719579 1.400263 22 C 5.972904 4.411600 3.775454 2.453551 2.420883 23 C 6.316426 5.202669 4.266736 1.435434 2.792141 24 C 5.538503 4.939329 3.764799 2.453781 2.421023 25 C 4.155890 3.756615 2.486850 3.720087 1.399870 26 C 3.866638 6.243128 5.748520 10.258856 6.749554 27 C 4.882171 7.240858 6.554896 10.498330 7.364015 28 C 6.137845 8.534732 7.908938 11.834171 8.745536 29 C 6.585732 8.991419 8.551312 12.879741 9.539241 30 C 5.874194 8.214171 7.955331 12.694110 9.079911 31 C 4.527812 6.848363 6.598228 11.451396 7.747339 32 H 6.812812 8.022552 7.120300 8.898221 7.200526 33 H 5.697707 7.608943 7.193552 11.235802 8.050115 34 H 2.452680 4.194981 3.175212 7.072045 3.772147 35 H 2.120053 4.267339 4.329117 9.790040 5.699083 36 H 3.489688 1.079783 2.208803 6.611351 2.940071 37 H 4.822872 2.753571 2.729240 4.584737 2.161160 38 H 6.859491 5.077086 4.648597 2.675410 3.403673 39 H 6.179952 5.875659 4.633377 2.675772 3.403991 40 H 3.778714 4.023016 2.686523 4.593574 2.150954 41 H 4.904073 7.143414 6.283411 9.740392 6.905468 42 H 7.650915 10.059224 9.629151 13.898393 10.611139 43 H 6.517815 8.773291 8.654897 13.585897 9.854552 44 H 3.356179 5.095563 4.951131 9.788013 6.059422 45 H 2.579691 3.931131 3.509189 8.030058 4.423474 46 H 2.771764 4.805644 4.202284 8.590427 5.102763 47 H 2.697434 4.501035 4.416754 9.468542 5.611754 48 H 3.440361 5.716453 5.412460 10.249621 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399704 0.000000 24 C 2.789282 2.426755 1.399151 0.000000 25 C 2.414426 2.789183 2.407553 1.386119 0.000000 26 C 8.005856 9.042435 8.998084 7.904804 6.702617 27 C 8.678865 9.581137 9.337652 8.131862 7.056684 28 C 10.062068 10.964440 10.698162 9.472219 8.421461 29 C 10.818316 11.820374 11.680963 10.510482 9.378223 30 C 10.293800 11.396406 11.419590 10.343213 9.121325 31 C 8.937324 10.064369 10.147742 9.122007 7.867711 32 H 7.958941 8.392766 8.117058 7.368070 6.879560 33 H 9.047148 10.005686 10.068295 9.183717 8.136119 34 H 5.091580 5.978297 5.818292 4.709243 3.526771 35 H 6.793376 8.061467 8.385703 7.534696 6.162447 36 H 2.942631 4.261964 5.272366 5.281499 4.281302 37 H 1.084396 2.133393 3.385689 3.873442 3.402011 38 H 2.146835 1.083863 2.157620 3.408540 3.873020 39 H 3.873257 3.408648 2.157051 1.083983 2.147635 40 H 3.395721 3.872734 3.390731 2.142425 1.083568 41 H 8.239007 9.026351 8.650928 7.392392 6.419052 42 H 11.896318 12.887230 12.719811 11.529680 10.419350 43 H 11.021445 12.176223 12.282756 11.252712 9.998084 44 H 6.996722 8.149110 8.469509 7.717650 6.493451 45 H 5.341782 6.429217 6.724749 6.024408 4.851672 46 H 6.461504 7.448662 7.319034 6.159395 4.927909 47 H 6.817076 7.974662 8.117547 7.145091 5.828722 48 H 7.844080 8.946214 8.938022 7.824637 6.542564 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385310 0.000000 29 C 2.825223 2.428913 1.384947 0.000000 30 C 2.443016 2.785964 2.380721 1.390397 0.000000 31 C 1.394882 2.378961 2.720493 2.394075 1.384308 32 H 5.559264 5.492148 6.269288 7.036514 7.090059 33 H 3.050243 3.544643 3.919388 3.900341 3.445821 34 H 3.196741 3.609148 4.993488 5.876975 5.634893 35 H 2.758485 4.040163 4.998698 5.055777 4.099545 36 H 7.296787 8.316059 9.604902 10.031228 9.209504 37 H 8.304548 9.118273 10.487104 11.128979 10.480133 38 H 10.013760 10.597281 11.981467 12.807273 12.337584 39 H 8.131873 8.174491 9.461786 10.592844 10.567202 40 H 5.898223 6.137489 7.480524 8.486179 8.320300 41 H 2.146052 1.081636 2.145988 3.402903 3.867493 42 H 3.908205 3.404901 2.147716 1.083163 2.162218 43 H 3.410126 3.868856 3.377248 2.162190 1.083384 44 H 2.752832 3.993142 4.928728 4.987983 4.059240 45 H 3.461334 4.469082 5.690013 6.121642 5.431004 46 H 3.332462 3.678444 4.770650 5.476102 5.248269 47 H 4.010112 4.742904 5.666583 5.989775 5.425328 48 H 2.668698 3.205766 3.956514 4.270768 3.875452 31 32 33 34 35 31 C 0.000000 32 H 6.399091 0.000000 33 H 2.983604 4.162756 0.000000 34 H 4.434727 5.026399 4.940746 0.000000 35 H 2.823919 7.125666 4.717526 3.490677 0.000000 36 H 7.846038 8.836755 8.537699 5.235231 5.212412 37 H 9.101485 8.416625 9.218580 5.622041 6.806281 38 H 10.990903 9.139306 10.837344 6.999021 8.928227 39 H 9.422475 7.415977 9.464121 4.995943 8.072190 40 H 7.124709 6.526463 7.564076 2.752273 5.623884 41 H 3.367029 5.154411 4.127964 3.169612 4.522641 42 H 3.386796 7.794822 4.662323 6.930401 6.063050 43 H 2.135609 7.882540 3.961235 6.556462 4.572262 44 H 2.821819 5.161062 2.695807 3.633785 2.562479 45 H 4.113882 4.605644 3.796537 2.539960 3.070486 46 H 4.258972 7.390227 6.180704 2.647563 3.061400 47 H 4.432553 8.586738 6.758126 3.888696 2.512386 48 H 3.076665 7.833185 5.640869 3.742571 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726867 2.457351 0.000000 39 H 6.291848 4.957384 4.303543 0.000000 40 H 4.747490 4.298141 4.956579 2.472082 0.000000 41 H 8.219156 8.789921 10.064809 7.332534 5.455151 42 H 11.095149 12.212050 13.878637 11.571272 9.507600 43 H 9.719583 11.124087 13.085636 11.529088 9.238574 44 H 5.985652 7.000063 8.945287 8.242406 6.075981 45 H 4.836651 5.447483 7.241218 6.598975 4.561428 46 H 5.816492 6.898991 8.475590 6.380654 4.040589 47 H 5.392994 7.007477 8.908464 7.556094 5.157922 48 H 6.714272 8.125809 9.936709 8.085653 5.700140 41 42 43 44 45 41 H 0.000000 42 H 4.287910 0.000000 43 H 4.950470 2.518448 0.000000 44 H 4.475986 5.984939 4.539012 0.000000 45 H 4.538457 7.176811 6.087598 1.771935 0.000000 46 H 3.518029 6.435962 6.082695 4.762094 4.411466 47 H 4.911777 6.909200 6.005746 4.906684 4.853183 48 H 3.563755 5.171985 4.573653 4.424071 4.756354 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774652 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): 0.2319053 0.0729699 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4671870909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4247306964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000057 0.000009 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 9.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3184 2717. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3041 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000869 0.000003652 2 9 -0.000002764 0.000003062 0.000002543 3 9 0.000000592 -0.000000874 -0.000001554 4 8 0.000000235 -0.000001821 0.000003964 5 7 0.000005264 0.000002344 0.000002293 6 7 -0.000001495 -0.000000808 -0.000003261 7 7 0.000008387 0.000000791 -0.000000959 8 7 0.000001305 0.000000699 -0.000003827 9 7 0.000003363 -0.000006476 0.000000586 10 6 0.000000795 -0.000001856 0.000001941 11 6 -0.000005874 -0.000008280 0.000000928 12 6 0.000004702 0.000000724 0.000001190 13 6 -0.000002753 0.000004320 -0.000004089 14 6 -0.000000123 0.000000407 -0.000000689 15 6 -0.000001284 0.000001866 0.000000303 16 6 0.000000493 0.000004757 -0.000001299 17 6 0.000001090 0.000002693 0.000000167 18 6 -0.000004649 -0.000001669 0.000006238 19 6 -0.000006786 0.000006417 -0.000008321 20 6 -0.000000327 -0.000000197 0.000003715 21 6 0.000001587 0.000001296 -0.000002433 22 6 0.000003525 -0.000004401 -0.000000848 23 6 -0.000000645 -0.000005544 0.000004896 24 6 0.000000555 -0.000002521 -0.000000578 25 6 0.000000496 -0.000002473 -0.000000433 26 6 0.000000510 -0.000001957 -0.000000526 27 6 0.000002641 0.000001447 -0.000006858 28 6 -0.000007867 0.000001679 0.000005441 29 6 0.000000800 -0.000001691 0.000000348 30 6 0.000002513 0.000003513 -0.000005223 31 6 0.000000124 -0.000000621 0.000000331 32 1 0.000001758 -0.000002842 -0.000002045 33 1 0.000001171 0.000001552 0.000000626 34 1 -0.000001132 -0.000002456 0.000000962 35 1 0.000000336 0.000003292 0.000001034 36 1 0.000001193 0.000001787 -0.000000677 37 1 0.000001528 -0.000000787 -0.000000546 38 1 0.000001113 -0.000000439 -0.000002183 39 1 -0.000001838 -0.000001200 -0.000001778 40 1 -0.000000975 -0.000000759 -0.000001211 41 1 -0.000002233 0.000000063 -0.000001153 42 1 -0.000001733 0.000000560 0.000001477 43 1 -0.000000437 0.000002215 0.000001483 44 1 0.000002323 -0.000001462 0.000001443 45 1 -0.000000131 0.000000835 0.000002677 46 1 -0.000000995 -0.000000690 -0.000000395 47 1 -0.000001805 0.000002666 0.000001317 48 1 -0.000002407 0.000001971 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008387 RMS 0.000002825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006992 RMS 0.000001631 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= 2.24D-09 DEPred=-3.31D-11 R=-6.77D+01 Trust test=-6.77D+01 RLast= 4.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00149 0.00220 0.00324 0.00539 Eigenvalues --- 0.00660 0.00676 0.00943 0.01033 0.01240 Eigenvalues --- 0.01481 0.01535 0.01688 0.01798 0.01872 Eigenvalues --- 0.01926 0.01935 0.02014 0.02095 0.02142 Eigenvalues --- 0.02147 0.02158 0.02200 0.02232 0.02264 Eigenvalues --- 0.02324 0.02422 0.02500 0.02550 0.02589 Eigenvalues --- 0.02873 0.03257 0.03439 0.03964 0.04037 Eigenvalues --- 0.04550 0.04647 0.04826 0.05218 0.05410 Eigenvalues --- 0.05522 0.05629 0.05742 0.06211 0.06669 Eigenvalues --- 0.07129 0.07615 0.08454 0.08761 0.10365 Eigenvalues --- 0.11549 0.12448 0.12783 0.12849 0.13802 Eigenvalues --- 0.14352 0.14648 0.15073 0.15284 0.15505 Eigenvalues --- 0.15623 0.15813 0.15879 0.15987 0.16369 Eigenvalues --- 0.16653 0.17317 0.17899 0.18641 0.19148 Eigenvalues --- 0.20285 0.20880 0.21898 0.22112 0.22205 Eigenvalues --- 0.22450 0.22911 0.23057 0.23216 0.23581 Eigenvalues --- 0.24011 0.24396 0.25326 0.25981 0.26037 Eigenvalues --- 0.27014 0.27689 0.28466 0.29390 0.30014 Eigenvalues --- 0.30560 0.30683 0.31928 0.32810 0.33112 Eigenvalues --- 0.33957 0.34262 0.34424 0.34666 0.34847 Eigenvalues --- 0.35105 0.35327 0.35411 0.35480 0.35553 Eigenvalues --- 0.35579 0.35624 0.35801 0.36112 0.36262 Eigenvalues --- 0.36865 0.37463 0.37538 0.38547 0.39655 Eigenvalues --- 0.40623 0.41576 0.42466 0.42885 0.43353 Eigenvalues --- 0.44877 0.45610 0.45834 0.46180 0.46510 Eigenvalues --- 0.47510 0.47751 0.48276 0.49438 0.50026 Eigenvalues --- 0.51241 0.52524 0.53446 0.55074 0.59084 Eigenvalues --- 0.60742 0.63222 1.25056 Eigenvalue 1 is 2.03D-06 Eigenvector: D35 D34 D33 D38 D32 1 0.25457 0.24647 0.23953 0.23023 0.22829 D37 D31 D36 D30 D14 1 0.22212 0.22019 0.21518 0.21325 0.17486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-1.27869791D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01067 0.89810 0.07899 0.00328 0.00895 Iteration 1 RMS(Cart)= 0.00011546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54155 0.00000 0.00001 0.00000 0.00001 2.54155 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54009 0.00000 -0.00001 0.00000 -0.00001 2.54008 R9 2.73577 0.00000 -0.00001 0.00000 -0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00001 0.00001 0.00000 0.00002 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60715 0.00001 0.00001 0.00000 0.00002 2.60716 R15 2.19183 0.00001 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71258 -0.00001 -0.00002 0.00000 -0.00002 2.71256 R33 2.64611 0.00000 -0.00001 0.00000 -0.00001 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00001 0.00000 0.00001 2.63381 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 -0.00001 0.00000 -0.00001 2.61716 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78573 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86035 0.00000 0.00001 0.00000 0.00001 1.86036 A18 1.93139 0.00000 -0.00002 0.00000 -0.00002 1.93137 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89708 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91350 0.00000 0.00000 0.00000 -0.00001 1.91350 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86966 0.00000 0.00001 0.00000 0.00001 1.86967 A24 1.91501 0.00000 -0.00003 0.00000 -0.00003 1.91498 A25 1.90808 0.00000 0.00002 0.00000 0.00003 1.90811 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94415 0.00000 0.00001 0.00000 0.00001 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92528 0.00000 -0.00001 0.00000 -0.00001 1.92527 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14644 0.00000 0.00001 0.00000 0.00001 2.14645 A41 2.15186 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10971 0.00000 -0.00001 0.00000 -0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 -0.00001 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09283 0.00000 -0.00001 0.00000 -0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13974 0.00000 0.00001 0.00000 0.00001 2.13975 A68 2.04377 0.00000 -0.00001 0.00000 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13826 0.00000 0.00001 0.00000 0.00001 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00001 0.00000 0.00001 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00001 0.00000 0.00001 2.11826 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00002 0.00000 0.00002 3.14152 A85 3.14183 0.00000 0.00002 0.00001 0.00003 3.14186 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00027 D2 3.12759 0.00000 0.00001 0.00000 0.00001 3.12759 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00806 D4 -3.11311 0.00000 -0.00001 0.00000 -0.00001 -3.11312 D5 1.26504 0.00000 0.00007 -0.00001 0.00006 1.26509 D6 -0.84839 0.00000 0.00011 -0.00001 0.00010 -0.84829 D7 -2.94945 0.00000 0.00010 0.00000 0.00009 -2.94936 D8 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D9 3.08676 0.00000 -0.00004 0.00000 -0.00005 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 -0.00001 -0.00605 D11 -3.14010 0.00000 0.00003 0.00000 0.00003 -3.14006 D12 -3.08141 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1.36145 D67 0.30970 0.00000 -0.00003 0.00001 -0.00002 0.30968 D68 -2.84751 0.00000 -0.00004 0.00001 -0.00003 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13767 0.00000 -0.00005 0.00000 -0.00005 3.13762 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02638 0.00000 -0.00005 0.00000 -0.00005 -0.02643 D73 2.83192 0.00000 0.00003 -0.00001 0.00002 2.83194 D74 -0.30748 0.00000 0.00007 -0.00001 0.00006 -0.30743 D75 -0.32091 0.00000 0.00009 -0.00001 0.00007 -0.32084 D76 2.82287 0.00000 0.00012 -0.00001 0.00011 2.82298 D77 3.13257 0.00000 0.00006 0.00000 0.00006 3.13263 D78 -0.02754 0.00000 0.00006 0.00000 0.00006 -0.02747 D79 -0.01120 0.00000 0.00002 0.00000 0.00002 -0.01118 D80 3.11188 0.00000 0.00003 0.00000 0.00002 3.11190 D81 -3.13620 0.00000 -0.00007 0.00000 -0.00007 -3.13627 D82 -0.00118 0.00000 -0.00004 0.00000 -0.00004 -0.00122 D83 0.00754 0.00000 -0.00004 0.00000 -0.00004 0.00751 D84 -3.14062 0.00000 -0.00001 0.00000 0.00000 -3.14062 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13924 0.00000 -0.00002 0.00000 -0.00002 3.13922 D87 -3.11606 0.00000 0.00001 0.00000 0.00001 -3.11605 D88 0.01591 0.00000 -0.00003 0.00000 -0.00003 0.01588 D89 3.13802 0.00000 -0.00008 0.00000 -0.00008 3.13794 D90 0.00040 0.00000 -0.00003 0.00000 -0.00003 0.00037 D91 0.00603 0.00000 -0.00004 0.00000 -0.00004 0.00599 D92 -3.13159 0.00000 0.00000 0.00000 0.00001 -3.13158 D93 3.14157 0.00000 0.00006 0.00000 0.00006 -3.14155 D94 0.00318 0.00000 0.00004 0.00000 0.00004 0.00322 D95 -0.00400 0.00000 0.00002 0.00000 0.00001 -0.00399 D96 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13503 0.00000 -0.00001 0.00000 -0.00002 -3.13504 D99 3.13835 0.00000 0.00004 0.00000 0.00004 3.13839 D100 0.00335 0.00000 0.00001 0.00000 0.00001 0.00336 D101 -3.10968 0.00000 -0.00001 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02211 0.00000 0.00001 -0.00001 0.00001 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13281 0.00000 0.00002 -0.00001 0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00226 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00065 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00084 0.00000 0.00002 0.00000 0.00002 -0.00082 D116 3.14024 0.00000 0.00001 0.00000 0.00000 3.14024 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14117 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14036 0.00000 -0.00001 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00000 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000582 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-2.121711D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927818 6.677442 2 9 0 -2.006628 10.812466 2.835612 3 9 0 2.412481 9.468873 0.000262 4 8 0 1.072985 8.393382 4.471672 5 7 0 1.117149 11.170030 5.084241 6 7 0 2.152188 10.906904 5.913910 7 7 0 2.698866 12.551805 4.461790 8 7 0 -0.511452 7.358177 6.486296 9 7 0 3.789869 4.281618 11.978342 10 6 0 3.071506 11.760051 5.502145 11 6 0 1.463221 12.146011 4.227248 12 6 0 -0.104854 10.396213 5.145463 13 6 0 -0.064432 9.169045 4.193651 14 6 0 -1.365227 8.319592 4.372323 15 6 0 -1.373936 7.104415 3.433663 16 6 0 -1.499472 7.859419 5.800508 17 6 0 -2.209292 7.235664 8.040656 18 6 0 -0.890997 7.007040 7.765393 19 6 0 2.997851 4.743974 11.268251 20 6 0 0.109626 6.428812 8.681397 21 6 0 -0.108412 6.398271 10.064238 22 6 0 0.832822 5.843375 10.916329 23 6 0 2.017474 5.315913 10.389509 24 6 0 2.251204 5.348648 9.010405 25 6 0 1.300499 5.902371 8.167272 26 6 0 0.062699 9.652299 2.751556 27 6 0 1.188233 9.325185 1.997423 28 6 0 1.313633 9.799296 0.701831 29 6 0 0.353451 10.599927 0.105921 30 6 0 -0.775098 10.932413 0.846883 31 6 0 -0.898899 10.457710 2.141354 32 1 0 4.042820 11.817485 5.972753 33 1 0 0.793211 12.525530 3.469303 34 1 0 0.904146 7.946037 5.320574 35 1 0 -2.219754 8.957270 4.136009 36 1 0 -2.757820 7.022060 8.945872 37 1 0 -1.011561 6.825386 10.485905 38 1 0 0.658243 5.825208 11.985883 39 1 0 3.169868 4.940101 8.605235 40 1 0 1.475270 5.924006 7.098109 41 1 0 1.961426 8.705050 2.430481 42 1 0 0.486019 10.953367 -0.909335 43 1 0 -1.558324 11.555733 0.432455 44 1 0 -0.946305 11.045121 4.900991 45 1 0 -0.210036 10.061560 6.177800 46 1 0 -0.494887 6.482315 3.614796 47 1 0 -2.270652 6.503223 3.600046 48 1 0 -1.365164 7.426841 2.390096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649058 4.244134 4.790035 0.000000 5 N 5.472009 3.865510 5.515311 2.843760 0.000000 6 N 5.994168 5.174996 6.091544 3.092332 1.352365 7 N 7.660730 5.273655 5.430628 4.464983 2.190565 8 N 2.553176 5.243583 7.421122 2.764200 4.375880 9 N 9.348825 12.642819 13.125517 8.979875 10.105557 10 C 7.269427 5.813413 5.996209 4.048509 2.083814 11 C 6.607100 3.969237 5.092698 3.780774 1.344150 12 C 4.096444 3.020831 5.802588 2.419221 1.447699 13 C 4.035579 2.883960 4.879498 1.404517 2.488619 14 C 2.848936 2.997882 5.891251 2.441351 3.846299 15 C 3.717687 3.808885 5.631683 2.954034 5.045705 16 C 1.733226 4.215246 7.178898 2.944224 4.280175 17 C 1.717993 6.318787 9.539179 4.985108 5.940104 18 C 2.539595 6.326819 8.790383 4.077716 5.343381 19 C 8.191564 11.531731 12.232534 7.950898 9.114452 20 C 3.986056 7.607113 9.481942 4.744405 6.036041 21 C 4.704283 8.679941 10.819755 6.054169 7.005145 22 C 6.078599 9.902138 11.610344 6.934971 7.903630 23 C 6.760586 10.171865 11.195514 6.736740 7.951550 24 C 6.292508 9.279575 9.908831 5.590948 7.112619 25 C 4.975487 7.966977 8.980895 4.462550 6.106303 26 C 5.265284 2.373850 3.622808 2.358888 2.976036 27 C 6.429404 3.622389 2.346930 2.646403 3.596797 28 C 7.599786 4.074760 1.344933 4.030658 4.595980 29 C 7.843676 3.614742 2.351606 4.944326 5.068720 30 C 6.923997 2.342242 3.608237 4.795955 4.646748 31 C 5.600121 1.354588 4.065380 3.685127 3.637641 32 H 8.070174 6.888217 6.621528 4.774688 3.125412 33 H 6.765049 3.342941 4.898921 4.261181 2.133152 34 H 4.126565 4.781638 5.735836 0.974299 3.239654 35 H 2.848936 2.275567 6.230870 3.357494 4.114654 36 H 2.453863 7.229574 10.618043 6.047649 6.865365 37 H 4.432327 8.684120 11.342873 6.555527 7.251573 38 H 6.777278 10.756475 12.649456 7.951786 8.741304 39 H 7.114968 9.724676 9.753407 5.780000 7.444667 40 H 4.914970 7.361354 7.988985 3.627371 5.630692 41 H 6.571628 4.511184 2.587052 2.247871 3.719056 42 H 8.877845 4.500863 2.596603 5.987761 6.030607 43 H 7.363402 2.555110 4.506558 5.765373 5.380152 44 H 4.130616 2.333282 6.146799 3.360590 2.075337 45 H 3.542165 3.868052 6.737273 2.709213 2.045972 46 H 4.208258 4.652171 5.516989 2.616225 5.170358 47 H 3.467204 4.384477 6.609482 3.938570 5.954756 48 H 4.613231 3.474538 4.914448 3.348392 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473932 6.432615 0.000000 9 N 9.129827 11.228750 7.624247 0.000000 10 C 1.320059 1.359438 5.760437 9.918877 0.000000 11 C 2.203381 1.321552 5.650308 11.284565 2.088279 12 C 2.438351 3.602060 3.345568 9.962198 3.475132 13 C 3.300431 4.376160 2.955553 9.967146 4.273122 14 C 4.630645 5.868261 2.474295 10.036522 5.726941 15 C 5.748398 6.878867 3.182270 10.375191 6.761325 16 C 4.757588 6.437134 1.302971 8.885011 6.016460 17 C 6.084699 8.072153 2.305148 7.760264 7.402766 18 C 5.281847 7.385481 1.379652 6.862024 6.588994 19 C 8.207669 10.362409 6.482003 1.159868 9.081781 20 C 5.646623 7.874026 2.463316 5.387437 6.877681 21 C 6.531715 8.782608 3.726329 4.831212 7.724847 22 C 7.239078 9.494537 4.871026 3.508715 8.326593 23 C 7.162982 9.378713 5.079505 2.595292 8.156238 24 C 6.363356 8.530871 4.247540 3.509229 7.354378 25 C 5.554130 7.739573 2.868487 4.831983 6.674712 26 C 3.992553 4.275677 4.420513 11.307944 4.589257 27 C 4.332425 4.331996 5.187295 11.481499 4.664586 28 C 5.394046 4.861324 6.538351 12.795945 5.475189 29 C 6.087891 5.318308 7.208758 13.881080 6.152475 30 C 5.851873 5.268626 6.681890 13.747050 6.095311 31 C 4.872687 4.765876 5.351238 12.525773 5.362381 32 H 2.099312 2.151382 6.394572 9.639522 1.080843 33 H 3.231543 2.148777 6.124209 12.220711 3.147862 34 H 3.267474 5.017133 1.925722 8.129036 4.390572 35 H 5.106454 6.100790 3.316511 10.930667 6.141608 36 H 6.956506 8.969977 3.347933 7.718687 8.263707 37 H 6.897190 9.102148 4.065814 5.634879 8.115430 38 H 8.057566 10.296758 5.827833 3.491391 9.115101 39 H 6.624321 8.679170 4.887648 3.492256 7.493367 40 H 5.166219 7.237063 2.525514 5.645483 6.257355 41 H 4.125388 4.412206 4.937492 10.680431 4.472184 42 H 7.023884 6.025005 8.283459 14.883543 6.960069 43 H 6.650957 5.945702 7.440727 14.656856 6.868685 44 H 3.262785 3.968660 4.036812 10.874981 4.124962 45 H 2.522765 4.196156 2.737572 9.113355 3.756315 46 H 5.645344 6.910583 3.002152 9.651481 6.643473 47 H 6.656416 7.875535 3.486570 10.576449 7.732456 48 H 6.074526 6.861014 4.184782 11.331428 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760530 2.549243 1.563829 0.000000 15 C 5.839256 3.921321 2.560289 1.535517 0.000000 16 C 5.443121 2.968058 2.521201 1.506484 2.487518 17 C 7.220868 4.774921 4.810180 3.917143 4.683954 18 C 6.668570 4.355290 4.256151 3.668870 4.359655 19 C 10.330584 8.891745 8.888690 8.909283 9.277121 20 C 7.372789 5.318751 5.261088 4.931365 5.495099 21 C 8.341282 6.338605 6.491758 6.137504 6.787099 22 C 9.212189 7.410161 7.553778 7.333968 7.902550 23 C 9.215795 7.603535 7.587464 7.528033 7.942555 24 C 8.348871 6.779875 6.569530 6.589149 6.879274 25 C 7.384667 5.594727 5.322017 5.229789 5.568174 26 C 3.218342 2.512423 1.526216 2.538103 3.003481 27 C 3.606216 3.567818 2.533173 3.629260 3.682297 28 C 4.237690 4.702582 3.806453 4.778947 4.684903 29 C 4.539527 5.064437 4.351044 5.133807 5.126045 30 C 4.231993 4.383437 3.849074 4.427619 4.658713 31 C 3.575042 3.107886 2.562989 3.125097 3.624956 32 H 3.131940 4.461796 5.200861 6.636535 7.615855 33 H 1.080476 2.854824 3.539240 4.812921 5.838345 34 H 4.375809 2.655581 1.924539 2.487726 3.075454 35 H 4.872442 2.749974 2.166468 1.092105 2.154476 36 H 8.144781 5.732909 5.869198 4.953812 5.683869 37 H 8.579299 6.487931 6.781021 6.303460 7.067056 38 H 10.039768 8.262431 8.510135 8.263333 8.882938 39 H 8.602589 7.243134 6.914242 7.064389 7.216339 40 H 6.852396 5.129353 4.619182 4.608380 4.789520 41 H 3.913668 3.807975 2.725465 3.871169 3.833150 42 H 5.363004 6.109020 5.433900 6.185450 6.093890 43 H 4.886575 5.066508 4.698360 5.102201 5.371730 44 H 2.733441 1.090361 2.190363 2.807756 4.226710 45 H 3.308984 1.090311 2.180512 2.762004 4.198768 46 H 6.023846 4.220623 2.781885 2.169545 1.092037 47 H 6.795310 4.715333 3.510895 2.171498 1.092344 48 H 5.800470 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734865 6.613640 5.702160 0.000000 20 C 3.596576 2.537507 1.474673 4.227569 0.000000 21 C 4.716926 3.034767 2.503543 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453545 2.420882 23 C 6.316428 5.202702 4.266743 1.435424 2.792145 24 C 5.538500 4.939360 3.764804 2.453769 2.421024 25 C 4.155893 3.756639 2.486857 3.720075 1.399873 26 C 3.866640 6.243128 5.748521 10.258698 6.749525 27 C 4.882181 7.240852 6.554881 10.498117 7.363958 28 C 6.137850 8.534727 7.908919 11.833939 8.745472 29 C 6.585745 8.991437 8.551316 12.879544 9.539206 30 C 5.874216 8.214209 7.955361 12.693969 9.079911 31 C 4.527826 6.848392 6.598257 11.451275 7.747342 32 H 6.812706 8.022357 7.120147 8.897687 7.200317 33 H 5.697675 7.608875 7.193516 11.235508 8.050043 34 H 2.452595 4.194875 3.175121 7.071893 3.772051 35 H 2.120057 4.267353 4.329136 9.790003 5.699094 36 H 3.489688 1.079781 2.208797 6.611420 2.940091 37 H 4.822885 2.753567 2.729234 4.584728 2.161152 38 H 6.859491 5.077102 4.648593 2.675412 3.403667 39 H 6.179939 5.875689 4.633379 2.675764 3.403989 40 H 3.778714 4.023038 2.686531 4.593562 2.150956 41 H 4.904079 7.143392 6.283378 9.740148 6.905388 42 H 7.650927 10.059242 9.629152 13.898182 10.611099 43 H 6.517837 8.773339 8.654936 13.585775 9.854564 44 H 3.356162 5.095547 4.951158 9.787892 6.059437 45 H 2.579616 3.931023 3.509167 8.029941 4.423465 46 H 2.771812 4.805721 4.202343 8.590484 5.102817 47 H 2.697410 4.501028 4.416717 9.468551 5.611719 48 H 3.440360 5.716461 5.412475 10.249650 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005829 9.042374 8.997984 7.904692 6.702544 27 C 8.678803 9.581034 9.337505 8.131708 7.056578 28 C 10.062000 10.964327 10.698000 9.472049 8.421342 29 C 10.818286 11.820301 11.680837 10.510340 9.378130 30 C 10.293811 11.396380 11.419511 10.343115 9.121267 31 C 8.937338 10.064350 10.147677 9.121926 7.867665 32 H 7.958697 8.392439 8.116661 7.367705 6.879303 33 H 9.047066 10.005547 10.068100 9.183528 8.135999 34 H 5.091483 5.978190 5.818174 4.709124 3.526663 35 H 6.793390 8.061471 8.385692 7.534677 6.162440 36 H 2.942655 4.262008 5.272424 5.281553 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238914 9.026215 8.650752 7.392212 6.418925 42 H 11.896283 12.887150 12.719674 11.529527 10.419248 43 H 11.021475 12.176216 12.282695 11.252628 9.998038 44 H 6.996743 8.149096 8.469453 7.717588 6.493428 45 H 5.341761 6.429175 6.724689 6.024358 4.851656 46 H 6.461557 7.448721 7.319097 6.159448 4.927959 47 H 6.817043 7.974644 8.117544 7.145083 5.828696 48 H 7.844096 8.946238 8.938057 7.824672 6.542594 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394075 1.384314 32 H 5.559272 5.492128 6.269303 7.036591 7.090150 33 H 3.050289 3.544669 3.919451 3.900471 3.445969 34 H 3.196751 3.609167 4.993499 5.876990 5.634910 35 H 2.758508 4.040208 4.998741 5.055820 4.099582 36 H 7.296783 8.316049 9.604894 10.031246 9.209543 37 H 8.304554 9.118246 10.487076 11.128993 10.480187 38 H 10.013696 10.597172 11.981350 12.807199 12.337558 39 H 8.131720 8.174290 9.461562 10.592647 10.567051 40 H 5.898140 6.137378 7.480399 8.486072 8.320224 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993136 4.928726 4.988012 4.059286 45 H 3.461363 4.469111 5.690043 6.121689 5.431055 46 H 3.332399 3.678410 4.770584 5.476003 5.248165 47 H 4.010130 4.742969 5.666643 5.989809 5.425340 48 H 2.668728 3.205891 3.956606 4.270781 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.399156 0.000000 33 H 2.983717 4.162757 0.000000 34 H 4.434739 5.026402 4.940776 0.000000 35 H 2.823938 7.125608 4.717514 3.490636 0.000000 36 H 7.846065 8.836529 8.537611 5.235123 5.212422 37 H 9.101538 8.416434 9.218543 5.621960 6.806308 38 H 10.990883 9.138954 10.837189 6.998909 8.928225 39 H 9.422347 7.415552 9.463880 4.995812 8.072152 40 H 7.124645 6.526242 7.563964 2.752167 5.623871 41 H 3.367027 5.154333 4.127947 3.169634 4.522687 42 H 3.386795 7.794913 4.662460 6.930413 6.063093 43 H 2.135611 7.882654 3.961397 6.556476 4.572287 44 H 2.821860 5.161064 2.695784 3.633806 2.562420 45 H 4.113924 4.605660 3.796526 2.540015 3.070397 46 H 4.258875 7.390181 6.180680 2.647537 3.061409 47 H 4.432545 8.586678 6.758145 3.888608 2.512407 48 H 3.076595 7.833229 5.640913 3.742598 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457344 0.000000 39 H 6.291905 4.957375 4.303540 0.000000 40 H 4.747525 4.298136 4.956574 2.472076 0.000000 41 H 8.219127 8.789860 10.064665 7.332309 5.455026 42 H 11.095169 12.212062 13.878556 11.571060 9.507484 43 H 9.719633 11.124162 13.085633 11.528951 9.238506 44 H 5.985623 7.000120 8.945265 8.242304 6.075951 45 H 4.836526 5.447478 7.241161 6.598903 4.561422 46 H 5.816576 6.899042 8.475647 6.380699 4.040630 47 H 5.392994 7.007435 8.908445 7.556091 5.157893 48 H 6.714279 8.125817 9.936727 8.085687 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475963 5.984969 4.539064 0.000000 45 H 4.538476 7.176859 6.087646 1.771928 0.000000 46 H 3.518042 6.435856 6.082579 4.762066 4.411476 47 H 4.911863 6.909235 6.005739 4.906648 4.853114 48 H 3.563937 5.171992 4.573556 4.424024 4.756340 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729721 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4730962932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306398961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000080 -0.000013 0.000039 Rot= 1.000000 0.000001 0.000000 -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 6.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3097 1634. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2847 2398. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002002 0.000001508 2 9 0.000000485 0.000002098 0.000001153 3 9 -0.000001542 -0.000000651 -0.000000838 4 8 -0.000000560 -0.000000129 -0.000000541 5 7 0.000002461 -0.000000040 0.000000057 6 7 0.000001475 -0.000001921 -0.000000230 7 7 0.000001810 -0.000001318 -0.000000897 8 7 -0.000000773 0.000000786 0.000000489 9 7 -0.000000341 -0.000002787 -0.000002311 10 6 0.000001665 -0.000001504 -0.000000660 11 6 0.000001702 -0.000000415 0.000000244 12 6 0.000001299 0.000000644 0.000000356 13 6 -0.000000027 0.000000119 0.000000160 14 6 -0.000000087 0.000001240 0.000000444 15 6 -0.000001621 0.000001009 0.000000550 16 6 0.000000048 0.000000112 0.000001141 17 6 0.000000191 0.000001241 0.000001008 18 6 0.000000313 0.000000605 -0.000000971 19 6 0.000000201 -0.000003004 -0.000001220 20 6 -0.000000135 -0.000000246 -0.000000266 21 6 0.000000660 -0.000000633 0.000000010 22 6 0.000000594 -0.000000892 -0.000000649 23 6 -0.000000309 -0.000001555 -0.000001248 24 6 -0.000000742 -0.000001667 -0.000001268 25 6 -0.000000457 -0.000000953 -0.000000668 26 6 -0.000000066 0.000000663 0.000000235 27 6 -0.000000731 0.000000068 -0.000000105 28 6 -0.000001323 0.000000115 -0.000000052 29 6 -0.000000378 0.000000771 0.000000321 30 6 -0.000000613 0.000001309 0.000000713 31 6 -0.000000433 0.000001193 0.000000761 32 1 0.000002289 -0.000002523 -0.000001030 33 1 0.000002048 -0.000000230 0.000000517 34 1 -0.000000324 -0.000000608 0.000000146 35 1 -0.000000238 0.000001847 0.000001165 36 1 0.000000234 0.000001515 0.000001151 37 1 0.000000775 0.000000215 0.000000462 38 1 0.000000888 -0.000001117 -0.000000522 39 1 -0.000001004 -0.000002276 -0.000001610 40 1 -0.000000944 -0.000001029 -0.000000757 41 1 -0.000001255 -0.000000563 -0.000000688 42 1 -0.000000975 0.000000785 0.000000167 43 1 -0.000000160 0.000001884 0.000001128 44 1 0.000001011 0.000000952 0.000000911 45 1 0.000001284 0.000000406 0.000000446 46 1 -0.000002253 0.000001008 0.000000060 47 1 -0.000002112 0.000001859 0.000000778 48 1 -0.000001915 0.000001613 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003004 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000665 RMS 0.000000168 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= -2.21D-09 DEPred=-2.12D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00008 0.00189 0.00291 0.00354 0.00507 Eigenvalues --- 0.00628 0.00817 0.00845 0.01057 0.01240 Eigenvalues --- 0.01612 0.01632 0.01725 0.01805 0.01855 Eigenvalues --- 0.01989 0.02050 0.02062 0.02115 0.02158 Eigenvalues --- 0.02194 0.02215 0.02240 0.02274 0.02352 Eigenvalues --- 0.02404 0.02464 0.02553 0.02584 0.02685 Eigenvalues --- 0.02839 0.03318 0.03398 0.03781 0.04481 Eigenvalues --- 0.04847 0.04965 0.05066 0.05282 0.05480 Eigenvalues --- 0.05598 0.05640 0.05936 0.06415 0.06652 Eigenvalues --- 0.07422 0.07878 0.08769 0.09005 0.10194 Eigenvalues --- 0.11062 0.12359 0.12574 0.12833 0.13781 Eigenvalues --- 0.14561 0.14684 0.14931 0.15412 0.15541 Eigenvalues --- 0.15668 0.15889 0.15939 0.16094 0.16505 Eigenvalues --- 0.16808 0.17746 0.17817 0.19073 0.20178 Eigenvalues --- 0.20672 0.21305 0.21633 0.21950 0.22387 Eigenvalues --- 0.22704 0.22792 0.23042 0.23436 0.23751 Eigenvalues --- 0.24226 0.24970 0.25760 0.26303 0.26698 Eigenvalues --- 0.26837 0.27995 0.29025 0.29560 0.29843 Eigenvalues --- 0.30847 0.31063 0.32954 0.33322 0.34144 Eigenvalues --- 0.34301 0.34399 0.34571 0.34681 0.34895 Eigenvalues --- 0.35130 0.35361 0.35499 0.35550 0.35598 Eigenvalues --- 0.35667 0.35753 0.35995 0.36158 0.36808 Eigenvalues --- 0.37295 0.37716 0.38130 0.38637 0.39688 Eigenvalues --- 0.41314 0.42531 0.43048 0.44078 0.44140 Eigenvalues --- 0.45059 0.45426 0.45886 0.46965 0.47351 Eigenvalues --- 0.47670 0.48518 0.49534 0.50272 0.51358 Eigenvalues --- 0.52032 0.53093 0.53447 0.56440 0.59315 Eigenvalues --- 0.61775 0.70800 1.25798 Eigenvalue 1 is 7.95D-05 Eigenvector: D61 D45 D58 D60 D62 1 0.20685 0.20273 0.20214 0.17821 0.17651 D57 D59 D72 D25 D39 1 0.17350 0.17180 -0.15357 -0.15029 0.14728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-1.20787503D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17294 0.01040 0.59518 0.22246 -0.00099 Iteration 1 RMS(Cart)= 0.00008531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00002 3.27534 R2 3.24654 0.00000 0.00000 0.00002 0.00002 3.24656 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00004 0.00004 2.55564 R8 2.54008 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00004 0.00004 2.73579 R10 2.49455 0.00000 0.00000 0.00002 0.00002 2.49457 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 -0.00002 -0.00002 2.49735 R13 2.46226 0.00000 0.00000 -0.00002 -0.00002 2.46224 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19183 0.00000 0.00000 0.00001 0.00001 2.19184 R16 2.04250 0.00000 0.00000 -0.00002 -0.00002 2.04248 R17 2.04180 0.00000 0.00000 -0.00002 -0.00002 2.04178 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06423 0.00000 0.00000 -0.00001 -0.00001 2.06422 R28 2.06410 0.00000 0.00000 -0.00002 -0.00002 2.06409 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64610 0.00000 0.00000 0.00002 0.00002 2.64612 R34 2.64538 0.00000 0.00000 -0.00002 -0.00002 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63381 0.00000 0.00000 -0.00002 -0.00002 2.63379 R44 2.63595 0.00000 0.00000 0.00001 0.00002 2.63597 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00001 1.56335 A2 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0.00000 -0.00005 -0.00005 0.00066 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.808566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992935 7.927870 6.677454 2 9 0 -2.006644 10.812455 2.835607 3 9 0 2.412541 9.469005 0.000296 4 8 0 1.072971 8.393314 4.471620 5 7 0 1.117142 11.169938 5.084264 6 7 0 2.152155 10.906779 5.913989 7 7 0 2.698920 12.551680 4.461894 8 7 0 -0.511482 7.358224 6.486264 9 7 0 3.790000 4.281742 11.978237 10 6 0 3.071503 11.759930 5.502266 11 6 0 1.463282 12.145925 4.227302 12 6 0 -0.104896 10.396136 5.145444 13 6 0 -0.064447 9.168985 4.193613 14 6 0 -1.365268 8.319561 4.372271 15 6 0 -1.373976 7.104342 3.433676 16 6 0 -1.499501 7.859454 5.800486 17 6 0 -2.209295 7.235690 8.040662 18 6 0 -0.890999 7.007079 7.765356 19 6 0 2.997912 4.744099 11.268216 20 6 0 0.109629 6.428856 8.681367 21 6 0 -0.108390 6.398347 10.064221 22 6 0 0.832865 5.843505 10.916330 23 6 0 2.017495 5.315996 10.389501 24 6 0 2.251186 5.348654 9.010381 25 6 0 1.300485 5.902396 8.167245 26 6 0 0.062700 9.652299 2.751547 27 6 0 1.188255 9.325263 1.997429 28 6 0 1.313673 9.799405 0.701848 29 6 0 0.353474 10.600006 0.105930 30 6 0 -0.775111 10.932438 0.846877 31 6 0 -0.898905 10.457720 2.141351 32 1 0 4.042799 11.817298 5.972898 33 1 0 0.793296 12.525493 3.469378 34 1 0 0.904184 7.945952 5.320526 35 1 0 -2.219789 8.957223 4.135947 36 1 0 -2.757847 7.022038 8.945857 37 1 0 -1.011533 6.825475 10.485883 38 1 0 0.658300 5.825369 11.985880 39 1 0 3.169828 4.940073 8.605200 40 1 0 1.475227 5.923962 7.098082 41 1 0 1.961456 8.705132 2.430479 42 1 0 0.486032 10.953465 -0.909320 43 1 0 -1.558353 11.555737 0.432445 44 1 0 -0.946330 11.045062 4.900963 45 1 0 -0.210136 10.061473 6.177766 46 1 0 -0.494970 6.482195 3.614877 47 1 0 -2.270739 6.503226 3.600045 48 1 0 -1.365129 7.426742 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904426 0.000000 3 F 8.728042 5.419690 0.000000 4 O 4.649079 4.244149 4.790021 0.000000 5 N 5.471928 3.865526 5.515248 2.843751 0.000000 6 N 5.994058 5.175030 6.091532 3.092341 1.352386 7 N 7.660649 5.273713 5.430540 4.464954 2.190566 8 N 2.553167 5.243521 7.421124 2.764180 4.375749 9 N 9.348837 12.642744 13.125402 8.979787 10.105359 10 C 7.269330 5.813462 5.996185 4.048513 2.083828 11 C 6.607049 3.969300 5.092600 3.780756 1.344153 12 C 4.096360 3.020813 5.802552 2.419236 1.447719 13 C 4.035577 2.883973 4.879487 1.404518 2.488618 14 C 2.848963 2.997869 5.891284 2.441377 3.846289 15 C 3.717704 3.808944 5.631824 2.954036 5.045709 16 C 1.733234 4.215200 7.178923 2.944232 4.280082 17 C 1.718005 6.318775 9.539211 4.985120 5.940015 18 C 2.539591 6.326766 8.790371 4.077686 5.343246 19 C 8.191565 11.531670 12.232474 7.950842 9.114272 20 C 3.986052 7.607066 9.481926 4.744375 6.035900 21 C 4.704278 8.679895 10.819733 6.054147 7.004997 22 C 6.078602 9.902089 11.610316 6.934946 7.903461 23 C 6.760591 10.171827 11.195496 6.736715 7.951403 24 C 6.292512 9.279551 9.908832 5.590930 7.112510 25 C 4.975488 7.966941 8.980893 4.462520 6.106176 26 C 5.265293 2.373860 3.622807 2.358886 2.976011 27 C 6.429440 3.622383 2.346930 2.646401 3.596725 28 C 7.599828 4.074764 1.344935 4.030659 4.595928 29 C 7.843704 3.614752 2.351611 4.944331 5.068710 30 C 6.924002 2.342246 3.608249 4.795969 4.646770 31 C 5.600119 1.354590 4.065384 3.685135 3.637641 32 H 8.070044 6.888255 6.621495 4.774660 3.125414 33 H 6.765016 3.343027 4.898838 4.261175 2.133134 34 H 4.126635 4.781691 5.735824 0.974301 3.239638 35 H 2.848962 2.275566 6.230891 3.357519 4.114671 36 H 2.453865 7.229573 10.618080 6.047674 6.865313 37 H 4.432308 8.684064 11.342842 6.555504 7.251421 38 H 6.777272 10.756414 12.649414 7.951754 8.741124 39 H 7.114970 9.724656 9.753415 5.779981 7.444577 40 H 4.914982 7.361350 7.989021 3.627370 5.630626 41 H 6.571676 4.511181 2.587039 2.247864 3.718965 42 H 8.877870 4.500866 2.596624 5.987769 6.030605 43 H 7.363395 2.555117 4.506573 5.765389 5.380198 44 H 4.130545 2.333252 6.146748 3.360607 2.075358 45 H 3.542022 3.868002 6.737254 2.709253 2.045999 46 H 4.208228 4.652265 5.517232 2.616261 5.170390 47 H 3.467221 4.384468 6.609626 3.938588 5.954732 48 H 4.613263 3.474631 4.914554 3.348324 5.237523 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.473779 6.432475 0.000000 9 N 9.129554 11.228435 7.624254 0.000000 10 C 1.320069 1.359434 5.760298 9.918555 0.000000 11 C 2.203393 1.321542 5.650192 11.284325 2.088276 12 C 2.438380 3.602082 3.345447 9.962082 3.475163 13 C 3.300445 4.376162 2.955493 9.967059 4.273142 14 C 4.630643 5.868262 2.474285 10.036508 5.726950 15 C 5.748398 6.878896 3.182239 10.375126 6.761349 16 C 4.757485 6.437046 1.302960 8.885013 6.016371 17 C 6.084561 8.072045 2.305155 7.760273 7.402636 18 C 5.281667 7.385323 1.379643 6.862039 6.588823 19 C 8.207416 10.362130 6.482018 1.159873 9.081491 20 C 5.646423 7.873840 2.463328 5.387447 6.877480 21 C 6.531497 8.782401 3.726342 4.831244 7.724618 22 C 7.238832 9.494289 4.871051 3.508759 8.326324 23 C 7.162764 9.378485 5.079535 2.595291 8.155996 24 C 6.363191 8.530697 4.247573 3.509191 7.354199 25 C 5.553950 7.739395 2.868512 4.831962 6.674528 26 C 3.992566 4.275670 4.420472 11.307850 4.589276 27 C 4.332405 4.331913 5.187290 11.481407 4.664558 28 C 5.394047 4.861263 6.538350 12.795849 5.475183 29 C 6.087931 5.318324 7.208742 13.880989 6.152523 30 C 5.851936 5.268698 6.681855 13.746969 6.095393 31 C 4.872721 4.765914 5.351190 12.525688 5.362428 32 H 2.099297 2.151386 6.394400 9.639119 1.080834 33 H 3.231540 2.148761 6.124109 12.220489 3.147847 34 H 3.267434 5.017077 1.925741 8.128929 4.390526 35 H 5.106475 6.100825 3.316489 10.930654 6.141641 36 H 6.956404 8.969904 3.347952 7.718733 8.263610 37 H 6.896969 9.101941 4.065812 5.634928 8.115199 38 H 8.057307 10.296492 5.827848 3.491473 9.114812 39 H 6.624188 8.679016 4.887678 3.492190 7.493218 40 H 5.166117 7.236958 2.525557 5.645438 6.257255 41 H 4.125343 4.412078 4.937506 10.680339 4.472121 42 H 7.023936 6.025040 8.283444 14.883454 6.960134 43 H 6.651040 5.945817 7.440683 14.656780 6.868795 44 H 3.262814 3.968694 4.036712 10.874885 4.124994 45 H 2.522804 4.196184 2.737432 9.113278 3.756356 46 H 5.645363 6.910645 3.002092 9.651360 6.643526 47 H 6.656396 7.875538 3.486584 10.576467 7.732459 48 H 6.074509 6.861033 4.184720 11.331308 6.938712 11 12 13 14 15 11 C 0.000000 12 C 2.522682 0.000000 13 C 3.346230 1.553549 0.000000 14 C 4.760543 2.549215 1.563834 0.000000 15 C 5.839301 3.921303 2.560298 1.535511 0.000000 16 C 5.443052 2.967955 2.521169 1.506491 2.487516 17 C 7.220799 4.774851 4.810176 3.917174 4.683944 18 C 6.668448 4.355181 4.256098 3.668865 4.359607 19 C 10.330372 8.891640 8.888625 8.909283 9.277077 20 C 7.372648 5.318654 5.261040 4.931369 5.495055 21 C 8.341128 6.338509 6.491718 6.137516 6.787065 22 C 9.212004 7.410059 7.553735 7.333987 7.902529 23 C 9.215626 7.603452 7.587425 7.528051 7.942528 24 C 8.348744 6.779818 6.569500 6.589165 6.879235 25 C 7.384532 5.594647 5.321973 5.229795 5.568132 26 C 3.218331 2.512394 1.526210 2.538116 3.003569 27 C 3.606121 3.567773 2.533162 3.629296 3.682435 28 C 4.237613 4.702549 3.806451 4.778982 4.685052 29 C 4.539521 5.064422 4.351050 5.133826 5.126173 30 C 4.232047 4.383433 3.849085 4.427619 4.658808 31 C 3.575074 3.107864 2.562994 3.125095 3.625044 32 H 3.131934 4.461810 5.200854 6.636517 7.615842 33 H 1.080463 2.854840 3.539264 4.812949 5.838427 34 H 4.375785 2.655615 1.924574 2.487807 3.075471 35 H 4.872491 2.749968 2.166487 1.092093 2.154473 36 H 8.144747 5.732873 5.869209 4.953841 5.683838 37 H 8.579145 6.487827 6.780978 6.303465 7.067018 38 H 10.039569 8.262320 8.510085 8.263345 8.882911 39 H 8.602476 7.243090 6.914213 7.064399 7.216293 40 H 6.852323 5.129319 4.619167 4.608400 4.789480 41 H 3.913541 3.807930 2.725451 3.871216 3.833280 42 H 5.363009 6.109008 5.433905 6.185464 6.094013 43 H 4.886670 5.066515 4.698375 5.102190 5.371806 44 H 2.733486 1.090362 2.190372 2.807736 4.226712 45 H 3.309015 1.090305 2.180510 2.761956 4.198711 46 H 6.023923 4.220630 2.781928 2.169557 1.092040 47 H 6.795323 4.715281 3.510886 2.171470 1.092338 48 H 5.800506 4.242328 2.824855 2.173956 1.092268 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226552 1.366002 0.000000 19 C 7.734872 6.613632 5.702169 0.000000 20 C 3.596580 2.537497 1.474678 4.227573 0.000000 21 C 4.716934 3.034754 2.503560 3.719577 1.400266 22 C 5.972926 4.411619 3.775480 2.453557 2.420902 23 C 6.316447 5.202693 4.266759 1.435418 2.792155 24 C 5.538520 4.939347 3.764809 2.453753 2.421024 25 C 4.155905 3.756628 2.486854 3.720071 1.399865 26 C 3.866626 6.243133 5.748480 10.258633 6.749486 27 C 4.882199 7.240879 6.554865 10.498067 7.363942 28 C 6.137871 8.534760 7.908907 11.833889 8.745459 29 C 6.585750 8.991462 8.551295 12.879492 9.539186 30 C 5.874199 8.214218 7.955327 12.693917 9.079882 31 C 4.527799 6.848392 6.598213 11.451214 7.747303 32 H 6.812587 8.022185 7.119935 8.897321 7.200065 33 H 5.697623 7.608824 7.193412 11.235315 8.049920 34 H 2.452661 4.194921 3.175116 7.071816 3.772023 35 H 2.120047 4.267387 4.329129 9.789999 5.699094 36 H 3.489708 1.079785 2.208829 6.611438 2.940108 37 H 4.822880 2.753546 2.729244 4.584738 2.161154 38 H 6.859498 5.077090 4.648611 2.675439 3.403680 39 H 6.179955 5.875673 4.633376 2.675745 3.403983 40 H 3.778742 4.023032 2.686526 4.593546 2.150946 41 H 4.904114 7.143429 6.283374 9.740103 6.905382 42 H 7.650930 10.059265 9.629132 13.898134 10.611081 43 H 6.517809 8.773340 8.654896 13.585724 9.854531 44 H 3.356075 5.095499 4.951073 9.787803 6.059362 45 H 2.579475 3.930912 3.509037 8.029864 4.423366 46 H 2.771788 4.805646 4.202239 8.590390 5.102715 47 H 2.697424 4.501039 4.416714 9.468583 5.611730 48 H 3.440342 5.716455 5.412410 10.249559 6.538394 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407629 1.399701 0.000000 24 C 2.789271 2.426758 1.399160 0.000000 25 C 2.414417 2.789194 2.407569 1.386124 0.000000 26 C 8.005790 9.042332 8.997949 7.904672 6.702513 27 C 8.678782 9.581009 9.337491 8.131712 7.056575 28 C 10.061982 10.964305 10.697988 9.472056 8.421343 29 C 10.818263 11.820274 11.680820 10.510340 9.378122 30 C 10.293781 11.396346 11.419489 10.343109 9.121250 31 C 8.937298 10.064307 10.147644 9.121908 7.867636 32 H 7.958412 8.392104 8.116351 7.367464 6.879063 33 H 9.046928 10.005380 10.067949 9.183418 8.135884 34 H 5.091466 5.978160 5.818130 4.709077 3.526612 35 H 6.793400 8.061485 8.385704 7.534686 6.162440 36 H 2.942677 4.262032 5.272435 5.281552 4.281342 37 H 1.084392 2.133391 3.385680 3.873428 3.401997 38 H 2.146833 1.083854 2.157614 3.408539 3.873023 39 H 3.873244 3.408652 2.157062 1.083980 2.147630 40 H 3.395712 3.872741 3.390740 2.142424 1.083564 41 H 8.238903 9.026200 8.650746 7.392225 6.418933 42 H 11.896261 12.887125 12.719661 11.529533 10.419245 43 H 11.021441 12.176180 12.282671 11.252620 9.998017 44 H 6.996666 8.149011 8.469386 7.717544 6.493366 45 H 5.341664 6.429082 6.724626 6.024324 4.851590 46 H 6.461463 7.448643 7.319018 6.159362 4.927868 47 H 6.817061 7.974686 8.117584 7.145109 5.828718 48 H 7.844040 8.946186 8.937989 7.824587 6.542508 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405792 1.385305 0.000000 29 C 2.825241 2.428908 1.384940 0.000000 30 C 2.443041 2.785962 2.380717 1.390402 0.000000 31 C 1.394893 2.378951 2.720486 2.394084 1.384321 32 H 5.559272 5.492086 6.269289 7.036635 7.090227 33 H 3.050295 3.544587 3.919384 3.900478 3.446047 34 H 3.196775 3.609178 4.993511 5.877014 5.634950 35 H 2.758523 4.040232 4.998765 5.055834 4.099579 36 H 7.296797 8.316082 9.604933 10.031276 9.209558 37 H 8.304509 9.118216 10.487048 11.128960 10.480146 38 H 10.013643 10.597135 11.981313 12.807158 12.337512 39 H 8.131703 8.174300 9.461576 10.592653 10.567051 40 H 5.898143 6.137415 7.480439 8.486100 8.320241 41 H 2.146039 1.081635 2.145979 3.402893 3.867491 42 H 3.908220 3.404900 2.147720 1.083160 2.162210 43 H 3.410150 3.868855 3.377249 2.162202 1.083386 44 H 2.752803 3.993078 4.928676 4.987977 4.059263 45 H 3.461336 4.469085 5.690022 6.121672 5.431036 46 H 3.332551 3.678644 4.770829 5.476215 5.248330 47 H 4.010181 4.743091 5.666776 5.989903 5.425381 48 H 2.668789 3.205987 3.956733 4.270911 3.875512 31 32 33 34 35 31 C 0.000000 32 H 6.399190 0.000000 33 H 2.983771 4.162741 0.000000 34 H 4.434778 5.026312 4.940773 0.000000 35 H 2.823940 7.125617 4.717579 3.490716 0.000000 36 H 7.846074 8.836390 8.537591 5.235181 5.212455 37 H 9.101489 8.416151 9.218403 5.621953 6.806314 38 H 10.990828 9.138599 10.837005 6.998877 8.928233 39 H 9.422334 7.415344 9.463783 4.995753 8.072155 40 H 7.124650 6.526091 7.563910 2.752134 5.623883 41 H 3.367020 5.154250 4.127841 3.169629 4.522717 42 H 3.386799 7.794980 4.662476 6.930437 6.063098 43 H 2.135620 7.882762 3.961521 6.556521 4.572275 44 H 2.821822 5.161085 2.695814 3.633857 2.562425 45 H 4.113887 4.605687 3.796530 2.540078 3.070358 46 H 4.259019 7.390191 6.180797 2.647537 3.061417 47 H 4.432577 8.586649 6.758187 3.888656 2.512347 48 H 3.076698 7.833200 5.641000 3.742552 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726924 2.457345 0.000000 39 H 6.291896 4.957367 4.303547 0.000000 40 H 4.747521 4.298127 4.956578 2.472068 0.000000 41 H 8.219171 8.789841 10.064638 7.332327 5.455074 42 H 11.095196 12.212028 13.878516 11.571073 9.507517 43 H 9.719640 11.124118 13.085584 11.528948 9.238517 44 H 5.985607 7.000035 8.945171 8.242271 6.075931 45 H 4.836458 5.447365 7.241059 6.598889 4.561406 46 H 5.816476 6.898941 8.475561 6.380612 4.040546 47 H 5.392972 7.007439 8.908478 7.556110 5.157913 48 H 6.714259 8.125767 9.936672 8.085586 5.700085 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475911 5.984934 4.539054 0.000000 45 H 4.538461 7.176844 6.087629 1.771908 0.000000 46 H 3.518277 6.436068 6.082720 4.762090 4.411435 47 H 4.912000 6.909326 6.005751 4.906600 4.853025 48 H 3.563997 5.172119 4.573662 4.424027 4.756275 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318994 0.0729734 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780298751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355734051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000026 0.000028 -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 8.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3633 3458. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001192 -0.000001114 0.000001428 2 9 0.000001357 0.000000469 -0.000000123 3 9 -0.000003044 0.000001683 0.000000257 4 8 -0.000001648 -0.000000332 -0.000001975 5 7 0.000006282 -0.000005141 0.000013835 6 7 -0.000005136 0.000008192 -0.000013224 7 7 0.000010143 0.000006472 0.000000977 8 7 0.000010686 -0.000006883 0.000004244 9 7 -0.000010113 0.000003806 -0.000008725 10 6 -0.000009248 -0.000017834 -0.000000224 11 6 -0.000006342 -0.000009447 0.000008111 12 6 0.000013664 0.000009392 -0.000002894 13 6 -0.000004988 0.000004216 0.000003560 14 6 0.000013233 -0.000004217 0.000014260 15 6 0.000000721 0.000003241 0.000003866 16 6 -0.000012297 0.000000777 -0.000003281 17 6 0.000001085 0.000003954 -0.000010797 18 6 -0.000007756 -0.000001604 0.000015640 19 6 0.000011988 -0.000012757 0.000007672 20 6 -0.000003141 0.000001867 0.000005043 21 6 0.000003415 0.000002284 -0.000002714 22 6 -0.000000966 -0.000005009 -0.000012107 23 6 -0.000001398 0.000001979 -0.000009299 24 6 -0.000004602 0.000005436 0.000001489 25 6 0.000004429 -0.000011188 0.000003375 26 6 -0.000007990 0.000005978 -0.000003749 27 6 0.000005973 -0.000005169 -0.000004334 28 6 -0.000000655 -0.000003043 0.000000033 29 6 -0.000007532 0.000003291 0.000001804 30 6 0.000005684 -0.000001148 0.000006758 31 6 -0.000000820 -0.000000002 -0.000003466 32 1 0.000007949 0.000001188 0.000001078 33 1 -0.000002084 0.000002121 -0.000008197 34 1 -0.000006274 0.000004323 -0.000002784 35 1 -0.000003903 0.000007486 -0.000002927 36 1 0.000004893 0.000003451 0.000000535 37 1 -0.000000496 0.000000917 0.000000999 38 1 0.000000474 0.000000193 0.000003883 39 1 -0.000000172 -0.000003052 -0.000001124 40 1 0.000000566 0.000000706 -0.000004160 41 1 -0.000001112 -0.000000472 -0.000000726 42 1 0.000000138 0.000000288 -0.000000269 43 1 0.000000857 0.000001429 0.000001738 44 1 0.000002631 0.000000778 -0.000001378 45 1 0.000005320 0.000000472 0.000004360 46 1 -0.000004397 0.000003015 0.000000413 47 1 -0.000004213 -0.000002039 -0.000000679 48 1 -0.000002350 0.000001047 -0.000006200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017834 RMS 0.000005793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014793 RMS 0.000003325 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 6.39D-09 DEPred=-4.81D-11 R=-1.33D+02 Trust test=-1.33D+02 RLast= 4.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00164 0.00183 0.00326 0.00497 0.00611 Eigenvalues --- 0.00698 0.00781 0.01048 0.01103 0.01589 Eigenvalues --- 0.01626 0.01707 0.01741 0.01828 0.01906 Eigenvalues --- 0.01988 0.02060 0.02109 0.02149 0.02183 Eigenvalues --- 0.02203 0.02223 0.02251 0.02322 0.02371 Eigenvalues --- 0.02378 0.02466 0.02516 0.02560 0.02741 Eigenvalues --- 0.02855 0.03334 0.03413 0.04324 0.04515 Eigenvalues --- 0.04736 0.04956 0.05201 0.05311 0.05485 Eigenvalues --- 0.05576 0.05731 0.05933 0.06444 0.06704 Eigenvalues --- 0.07283 0.08091 0.08722 0.08832 0.10250 Eigenvalues --- 0.11610 0.12421 0.12759 0.13483 0.14474 Eigenvalues --- 0.14592 0.14875 0.15263 0.15352 0.15460 Eigenvalues --- 0.15690 0.15871 0.15920 0.15996 0.16380 Eigenvalues --- 0.17373 0.17825 0.18655 0.19472 0.20263 Eigenvalues --- 0.20544 0.21129 0.21619 0.22162 0.22451 Eigenvalues --- 0.22706 0.22831 0.23018 0.23636 0.23698 Eigenvalues --- 0.24116 0.24518 0.26054 0.26215 0.26640 Eigenvalues --- 0.27507 0.28068 0.29073 0.29678 0.30315 Eigenvalues --- 0.30564 0.32717 0.32991 0.33538 0.33871 Eigenvalues --- 0.34119 0.34321 0.34631 0.34833 0.34994 Eigenvalues --- 0.35156 0.35351 0.35495 0.35547 0.35598 Eigenvalues --- 0.35702 0.35764 0.35901 0.36118 0.36559 Eigenvalues --- 0.36969 0.37719 0.38501 0.38876 0.39633 Eigenvalues --- 0.41240 0.42660 0.43546 0.43980 0.44099 Eigenvalues --- 0.44793 0.45311 0.46233 0.46594 0.46993 Eigenvalues --- 0.47771 0.48623 0.48750 0.50139 0.50773 Eigenvalues --- 0.51419 0.52584 0.53144 0.55671 0.59507 Eigenvalues --- 0.61453 0.67289 1.26288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-5.27561868D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00351 0.34802 0.01660 0.58348 0.04838 Iteration 1 RMS(Cart)= 0.00009378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24656 0.00000 -0.00002 0.00000 -0.00002 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65415 -0.00001 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55564 -0.00001 -0.00004 0.00000 -0.00004 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73579 -0.00001 -0.00004 0.00000 -0.00004 2.73576 R10 2.49457 -0.00001 -0.00002 0.00000 -0.00002 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49735 0.00001 0.00002 0.00000 0.00002 2.49737 R13 2.46224 0.00001 0.00002 0.00000 0.00002 2.46226 R14 2.60715 0.00000 0.00002 0.00000 0.00002 2.60716 R15 2.19184 -0.00001 -0.00001 0.00000 -0.00001 2.19183 R16 2.04248 0.00001 0.00002 0.00000 0.00002 2.04250 R17 2.04178 0.00001 0.00002 0.00000 0.00002 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.95522 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84686 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06376 0.00001 0.00002 0.00000 0.00002 2.06378 R26 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06365 R27 2.06422 0.00000 0.00001 0.00000 0.00001 2.06423 R28 2.06409 0.00001 0.00002 0.00000 0.00002 2.06410 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71255 0.00000 0.00001 0.00000 0.00001 2.71256 R33 2.64612 -0.00001 -0.00002 0.00000 -0.00002 2.64610 R34 2.64536 0.00001 0.00002 0.00000 0.00002 2.64538 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64403 -0.00001 -0.00001 0.00000 -0.00001 2.64402 R40 2.61940 -0.00001 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63379 0.00001 0.00002 0.00000 0.00002 2.63381 R44 2.63597 0.00000 -0.00002 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61716 R48 2.62748 0.00000 -0.00002 0.00000 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 -0.00001 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86058 -0.00001 -0.00005 0.00000 -0.00005 1.86054 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11307 0.00000 0.00001 0.00000 0.00001 2.11308 A5 2.25546 0.00000 -0.00002 0.00000 -0.00002 2.25544 A6 1.78839 0.00000 0.00001 0.00000 0.00001 1.78840 A7 1.78574 -0.00001 -0.00001 0.00000 -0.00001 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12275 0.00000 0.00003 0.00000 0.00003 2.12278 A11 2.15151 0.00000 -0.00003 0.00000 -0.00003 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90056 0.00000 -0.00001 0.00000 0.00000 1.90056 A17 1.86038 0.00000 -0.00002 0.00000 -0.00002 1.86036 A18 1.93139 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91787 A20 1.89704 0.00000 0.00002 0.00000 0.00002 1.89706 A21 1.91352 0.00000 -0.00002 0.00000 -0.00002 1.91350 A22 1.92948 0.00000 -0.00002 0.00000 -0.00003 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91495 0.00001 0.00003 0.00000 0.00004 1.91498 A25 1.90808 0.00000 0.00002 0.00000 0.00002 1.90811 A26 1.92757 0.00000 -0.00002 0.00000 -0.00002 1.92755 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92657 0.00001 0.00005 0.00000 0.00005 1.92662 A29 1.88493 0.00000 -0.00003 0.00000 -0.00003 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 -0.00002 0.00000 -0.00001 1.90220 A32 1.88995 0.00000 0.00001 0.00000 0.00001 1.88996 A33 1.92291 0.00000 -0.00002 0.00000 -0.00002 1.92289 A34 1.92524 0.00000 0.00002 0.00000 0.00003 1.92527 A35 1.92875 0.00000 0.00003 0.00000 0.00003 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89671 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89083 0.00000 -0.00002 0.00000 -0.00002 1.89081 A39 1.98478 0.00000 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0.00000 0.00001 0.00000 0.00001 2.11860 A78 2.08164 0.00000 0.00001 0.00000 0.00001 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08329 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 0.00000 -0.00006 0.00000 -0.00006 3.14153 A85 3.14189 0.00000 -0.00003 0.00000 -0.00003 3.14186 D1 0.00024 0.00000 0.00002 0.00000 0.00002 0.00027 D2 3.12753 0.00000 0.00006 0.00000 0.00006 3.12760 D3 0.00808 0.00000 -0.00002 0.00000 -0.00002 0.00806 D4 -3.11305 0.00000 -0.00007 0.00000 -0.00007 -3.11312 D5 1.26506 0.00000 0.00004 0.00000 0.00004 1.26510 D6 -0.84831 0.00000 0.00002 0.00000 0.00002 -0.84829 D7 -2.94941 0.00000 0.00006 0.00000 0.00006 -2.94936 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08673 0.00000 -0.00002 0.00000 -0.00002 3.08671 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14000 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0.00006 0.00000 0.00006 0.00728 D86 3.13921 0.00000 0.00001 0.00000 0.00001 3.13922 D87 -3.11608 0.00000 0.00003 0.00000 0.00003 -3.11605 D88 0.01591 0.00000 -0.00003 0.00000 -0.00003 0.01588 D89 3.13795 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00039 0.00000 -0.00002 0.00000 -0.00002 0.00037 D91 0.00594 0.00000 0.00005 0.00000 0.00005 0.00599 D92 -3.13161 0.00000 0.00003 0.00000 0.00003 -3.13158 D93 -3.14150 0.00000 -0.00006 0.00000 -0.00006 -3.14155 D94 0.00324 0.00000 -0.00002 0.00000 -0.00002 0.00322 D95 -0.00395 0.00000 -0.00004 0.00000 -0.00004 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00008 0.00000 0.00006 0.00000 0.00006 -0.00001 D98 -3.13504 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13837 0.00000 0.00002 0.00000 0.00002 3.13839 D100 0.00341 0.00000 -0.00005 0.00000 -0.00005 0.00336 D101 -3.10970 0.00000 0.00002 0.00000 0.00001 -3.10969 D102 0.02726 0.00000 -0.00001 0.00000 -0.00001 0.02725 D103 0.00174 0.00000 0.00003 0.00000 0.00003 0.00177 D104 3.13870 0.00000 0.00001 0.00000 0.00001 3.13871 D105 -0.02208 0.00000 -0.00002 0.00000 -0.00002 -0.02209 D106 3.10881 0.00000 -0.00004 0.00000 -0.00004 3.10877 D107 -3.13276 0.00000 -0.00004 0.00000 -0.00004 -3.13280 D108 -0.00188 0.00000 -0.00006 0.00000 -0.00006 -0.00194 D109 3.13918 0.00000 -0.00003 0.00000 -0.00003 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00225 D112 -3.13737 0.00000 0.00002 0.00000 0.00002 -3.13735 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00064 0.00000 0.00002 0.00000 0.00002 0.00065 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14026 0.00000 -0.00002 0.00000 -0.00002 3.14024 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 -0.00001 0.00000 -0.00001 -3.14037 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13172 0.00000 0.00003 0.00000 0.00003 3.13175 D122 0.00066 0.00000 0.00005 0.00000 0.00005 0.00070 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-6.269308D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927821 6.677446 2 9 0 -2.006624 10.812469 2.835611 3 9 0 2.412487 9.468868 0.000268 4 8 0 1.072989 8.393388 4.471680 5 7 0 1.117147 11.170044 5.084235 6 7 0 2.152197 10.906917 5.913890 7 7 0 2.698850 12.551827 4.461769 8 7 0 -0.511450 7.358174 6.486299 9 7 0 3.789863 4.281602 11.978341 10 6 0 3.071506 11.760071 5.502117 11 6 0 1.463203 12.146029 4.227242 12 6 0 -0.104852 10.396220 5.145467 13 6 0 -0.064428 9.169050 4.193657 14 6 0 -1.365222 8.319594 4.372327 15 6 0 -1.373931 7.104419 3.433665 16 6 0 -1.499469 7.859418 5.800511 17 6 0 -2.209291 7.235663 8.040659 18 6 0 -0.890997 7.007036 7.765394 19 6 0 2.997844 4.743958 11.268253 20 6 0 0.109624 6.428805 8.681399 21 6 0 -0.108413 6.398266 10.064240 22 6 0 0.832820 5.843369 10.916332 23 6 0 2.017468 5.315901 10.389511 24 6 0 2.251197 5.348631 9.010406 25 6 0 1.300494 5.902357 8.167274 26 6 0 0.062704 9.652303 2.751561 27 6 0 1.188240 9.325190 1.997431 28 6 0 1.313639 9.799293 0.701836 29 6 0 0.353454 10.599918 0.105921 30 6 0 -0.775097 10.932404 0.846880 31 6 0 -0.898896 10.457709 2.141355 32 1 0 4.042826 11.817506 5.972712 33 1 0 0.793183 12.525546 3.469306 34 1 0 0.904151 7.946043 5.320583 35 1 0 -2.219749 8.957272 4.136014 36 1 0 -2.757819 7.022059 8.945875 37 1 0 -1.011561 6.825386 10.485907 38 1 0 0.658241 5.825205 11.985886 39 1 0 3.169858 4.940078 8.605237 40 1 0 1.475264 5.923988 7.098111 41 1 0 1.961432 8.705057 2.430491 42 1 0 0.486021 10.953351 -0.909338 43 1 0 -1.558325 11.555718 0.432448 44 1 0 -0.946309 11.045122 4.901000 45 1 0 -0.210025 10.061568 6.177806 46 1 0 -0.494882 6.482319 3.614798 47 1 0 -2.270647 6.503227 3.600045 48 1 0 -1.365157 7.426847 2.390098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904453 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649058 4.244137 4.790035 0.000000 5 N 5.472015 3.865503 5.515308 2.843763 0.000000 6 N 5.994182 5.174989 6.091523 3.092327 1.352365 7 N 7.660734 5.273636 5.430619 4.464990 2.190564 8 N 2.553176 5.243589 7.421121 2.764200 4.375895 9 N 9.348824 12.642825 13.125514 8.979875 10.105580 10 C 7.269439 5.813399 5.996186 4.048509 2.083813 11 C 6.607100 3.969221 5.092704 3.780784 1.344149 12 C 4.096445 3.020834 5.802589 2.419222 1.447699 13 C 4.035579 2.883963 4.879499 1.404517 2.488619 14 C 2.848937 2.997886 5.891249 2.441350 3.846301 15 C 3.717690 3.808885 5.631677 2.954037 5.045706 16 C 1.733227 4.215252 7.178896 2.944225 4.280184 17 C 1.717993 6.318792 9.539178 4.985107 5.940116 18 C 2.539595 6.326824 8.790381 4.077715 5.343397 19 C 8.191563 11.531738 12.232534 7.950899 9.114476 20 C 3.986055 7.607119 9.481941 4.744406 6.036062 21 C 4.704282 8.679947 10.819753 6.054168 7.005163 22 C 6.078598 9.902144 11.610342 6.934970 7.903648 23 C 6.760584 10.171872 11.195514 6.736741 7.951573 24 C 6.292508 9.279584 9.908832 5.590953 7.112647 25 C 4.975486 7.966986 8.980897 4.462556 6.106330 26 C 5.265285 2.373851 3.622808 2.358889 2.976030 27 C 6.429405 3.622389 2.346930 2.646403 3.596790 28 C 7.599785 4.074760 1.344933 4.030659 4.595975 29 C 7.843675 3.614742 2.351606 4.944326 5.068716 30 C 6.923997 2.342241 3.608237 4.795957 4.646745 31 C 5.600122 1.354588 4.065380 3.685128 3.637636 32 H 8.070189 6.888203 6.621494 4.774684 3.125411 33 H 6.765041 3.342921 4.898943 4.261194 2.133151 34 H 4.126565 4.781642 5.735837 0.974300 3.239662 35 H 2.848935 2.275572 6.230869 3.357494 4.114651 36 H 2.453863 7.229580 10.618042 6.047648 6.865377 37 H 4.432326 8.684125 11.342871 6.555525 7.251587 38 H 6.777277 10.756480 12.649454 7.951784 8.741321 39 H 7.114968 9.724687 9.753412 5.780009 7.444700 40 H 4.914971 7.361366 7.988989 3.627382 5.630724 41 H 6.571627 4.511184 2.587053 2.247871 3.719050 42 H 8.877844 4.500863 2.596602 5.987762 6.030604 43 H 7.363402 2.555109 4.506558 5.765375 5.380150 44 H 4.130609 2.333286 6.146808 3.360591 2.075338 45 H 3.542174 3.868060 6.737272 2.709210 2.045972 46 H 4.208261 4.652172 5.516983 2.616229 5.170362 47 H 3.467209 4.384477 6.609475 3.938574 5.954758 48 H 4.613234 3.474536 4.914441 3.348394 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473951 6.432633 0.000000 9 N 9.129859 11.228793 7.624245 0.000000 10 C 1.320060 1.359439 5.760458 9.918922 0.000000 11 C 2.203382 1.321552 5.650322 11.284595 2.088279 12 C 2.438351 3.602059 3.345575 9.962205 3.475131 13 C 3.300425 4.376159 2.955555 9.967147 4.273118 14 C 4.630647 5.868260 2.474295 10.036520 5.726942 15 C 5.748398 6.878865 3.182270 10.375190 6.761323 16 C 4.757601 6.437143 1.302971 8.885009 6.016473 17 C 6.084721 8.072168 2.305148 7.760263 7.402788 18 C 5.281871 7.385502 1.379651 6.862023 6.589020 19 C 8.207703 10.362453 6.482002 1.159868 9.081827 20 C 5.646654 7.874057 2.463316 5.387436 6.877716 21 C 6.531745 8.782637 3.726328 4.831212 7.724882 22 C 7.239109 9.494570 4.871025 3.508716 8.326632 23 C 7.163016 9.378754 5.079504 2.595292 8.156282 24 C 6.363392 8.530916 4.247541 3.509228 7.354425 25 C 5.554166 7.739613 2.868488 4.831981 6.674755 26 C 3.992538 4.275665 4.420515 11.307945 4.589241 27 C 4.332404 4.331985 5.187296 11.481498 4.664564 28 C 5.394026 4.861311 6.538351 12.795944 5.475166 29 C 6.087875 5.318293 7.208758 13.881081 6.152454 30 C 5.851861 5.268611 6.681891 13.747052 6.095294 31 C 4.872676 4.765861 5.351240 12.525776 5.362365 32 H 2.099312 2.151382 6.394594 9.639576 1.080843 33 H 3.231543 2.148776 6.124218 12.220736 3.147861 34 H 3.267477 5.017146 1.925723 8.129035 4.390580 35 H 5.106453 6.100783 3.316510 10.930665 6.141604 36 H 6.956530 8.969993 3.347934 7.718686 8.263731 37 H 6.897217 9.102171 4.065814 5.634880 8.115462 38 H 8.057595 10.296789 5.827832 3.491393 9.115138 39 H 6.624360 8.679222 4.887649 3.492253 7.493419 40 H 5.166256 7.237107 2.525517 5.645480 6.257400 41 H 4.125366 4.412201 4.937491 10.680428 4.472165 42 H 7.023869 6.024992 8.283459 14.883544 6.960049 43 H 6.650949 5.945687 7.440728 14.656860 6.868671 44 H 3.262788 3.968660 4.036813 10.874985 4.124964 45 H 2.522768 4.196156 2.737583 9.113360 3.756317 46 H 5.645345 6.910587 3.002152 9.651479 6.643475 47 H 6.656419 7.875534 3.486571 10.576448 7.732457 48 H 6.074518 6.861005 4.184782 11.331426 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760529 2.549245 1.563830 0.000000 15 C 5.839257 3.921324 2.560290 1.535518 0.000000 16 C 5.443127 2.968064 2.521202 1.506484 2.487518 17 C 7.220875 4.774926 4.810181 3.917144 4.683956 18 C 6.668584 4.355297 4.256152 3.668870 4.359655 19 C 10.330615 8.891754 8.888693 8.909283 9.277120 20 C 7.372811 5.318759 5.261090 4.931365 5.495099 21 C 8.341300 6.338610 6.491758 6.137503 6.787100 22 C 9.212210 7.410166 7.553778 7.333968 7.902551 23 C 9.215824 7.603544 7.587467 7.528032 7.942555 24 C 8.348905 6.779888 6.569536 6.589150 6.879273 25 C 7.384698 5.594740 5.322023 5.229790 5.568174 26 C 3.218338 2.512424 1.526217 2.538103 3.003481 27 C 3.606216 3.567818 2.533173 3.629259 3.682297 28 C 4.237691 4.702584 3.806454 4.778945 4.684898 29 C 4.539526 5.064441 4.351046 5.133805 5.126037 30 C 4.231988 4.383442 3.849075 4.427617 4.658704 31 C 3.575033 3.107889 2.562991 3.125097 3.624952 32 H 3.131940 4.461795 5.200855 6.636535 7.615852 33 H 1.080476 2.854822 3.539244 4.812919 5.838345 34 H 4.375822 2.655583 1.924540 2.487727 3.075459 35 H 4.872435 2.749974 2.166467 1.092105 2.154476 36 H 8.144789 5.732914 5.869199 4.953813 5.683871 37 H 8.579312 6.487934 6.781021 6.303459 7.067057 38 H 10.039788 8.262435 8.510134 8.263333 8.882939 39 H 8.602630 7.243150 6.914250 7.064391 7.216339 40 H 6.852432 5.129371 4.619192 4.608383 4.789519 41 H 3.913673 3.807973 2.725464 3.871168 3.833151 42 H 5.363005 6.109025 5.433901 6.185447 6.093879 43 H 4.886569 5.066514 4.698362 5.102199 5.371719 44 H 2.733439 1.090361 2.190364 2.807754 4.226709 45 H 3.308983 1.090311 2.180513 2.762011 4.198776 46 H 6.023852 4.220627 2.781886 2.169544 1.092037 47 H 6.795309 4.715336 3.510896 2.171498 1.092344 48 H 5.800465 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227568 0.000000 21 C 4.716925 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411623 3.775457 2.453545 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538500 4.939358 3.764804 2.453769 2.421024 25 C 4.155893 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243129 5.748522 10.258701 6.749528 27 C 4.882181 7.240852 6.554881 10.498119 7.363959 28 C 6.137849 8.534726 7.908917 11.833940 8.745472 29 C 6.585745 8.991437 8.551315 12.879547 9.539207 30 C 5.874216 8.214210 7.955362 12.693973 9.079913 31 C 4.527829 6.848394 6.598259 11.451279 7.747346 32 H 6.812720 8.022384 7.120178 8.897743 7.200359 33 H 5.697677 7.608875 7.193524 11.235534 8.050057 34 H 2.452596 4.194875 3.175121 7.071893 3.772051 35 H 2.120056 4.267352 4.329134 9.790001 5.699092 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822884 2.753566 2.729235 4.584729 2.161153 38 H 6.859490 5.077101 4.648593 2.675413 3.403667 39 H 6.179939 5.875688 4.633379 2.675762 3.403989 40 H 3.778716 4.023038 2.686531 4.593561 2.150957 41 H 4.904078 7.143391 6.283376 9.740148 6.905387 42 H 7.650926 10.059242 9.629151 13.898184 10.611099 43 H 6.517837 8.773340 8.654937 13.585780 9.854567 44 H 3.356161 5.095543 4.951157 9.787897 6.059439 45 H 2.579628 3.931033 3.509177 8.029947 4.423474 46 H 2.771811 4.805722 4.202342 8.590483 5.102817 47 H 2.697410 4.501031 4.416718 9.468550 5.611719 48 H 3.440360 5.716463 5.412475 10.249649 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005830 9.042375 8.997987 7.904698 6.702549 27 C 8.678802 9.581033 9.337506 8.131711 7.056582 28 C 10.061999 10.964327 10.698001 9.472051 8.421345 29 C 10.818287 11.820302 11.680839 10.510343 9.378133 30 C 10.293813 11.396382 11.419515 10.343120 9.121272 31 C 8.937340 10.064353 10.147682 9.121932 7.867671 32 H 7.958740 8.392486 8.116714 7.367759 6.879351 33 H 9.047076 10.005561 10.068122 9.183557 8.136025 34 H 5.091481 5.978188 5.818174 4.709127 3.526668 35 H 6.793388 8.061469 8.385691 7.534677 6.162441 36 H 2.942654 4.262007 5.272422 5.281550 4.281339 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238912 9.026213 8.650752 7.392215 6.418928 42 H 11.896283 12.887150 12.719676 11.529530 10.419250 43 H 11.021478 12.176220 12.282700 11.252634 9.998043 44 H 6.996741 8.149095 8.469457 7.717596 6.493435 45 H 5.341767 6.429180 6.724696 6.024369 4.851669 46 H 6.461557 7.448721 7.319096 6.159447 4.927957 47 H 6.817044 7.974646 8.117544 7.145081 5.828694 48 H 7.844096 8.946238 8.938057 7.824672 6.542593 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492100 6.269272 7.036563 7.090129 33 H 3.050292 3.544681 3.919467 3.900483 3.445972 34 H 3.196754 3.609168 4.993500 5.876991 5.634913 35 H 2.758509 4.040209 4.998741 5.055820 4.099581 36 H 7.296784 8.316049 9.604894 10.031246 9.209544 37 H 8.304555 9.118244 10.487075 11.128993 10.480189 38 H 10.013696 10.597171 11.981349 12.807200 12.337560 39 H 8.131728 8.174296 9.461568 10.592653 10.567059 40 H 5.898149 6.137385 7.480405 8.486077 8.320231 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993141 4.928735 4.988023 4.059298 45 H 3.461363 4.469109 5.690043 6.121693 5.431062 46 H 3.332399 3.678409 4.770579 5.475995 5.248156 47 H 4.010129 4.742968 5.666637 5.989799 5.425329 48 H 2.668726 3.205889 3.956599 4.270769 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399138 0.000000 33 H 2.983712 4.162756 0.000000 34 H 4.434742 5.026408 4.940788 0.000000 35 H 2.823939 7.125605 4.717503 3.490636 0.000000 36 H 7.846068 8.836559 8.537610 5.235123 5.212421 37 H 9.101540 8.416474 9.218548 5.621957 6.806306 38 H 10.990886 9.139002 10.837201 6.998906 8.928223 39 H 9.422356 7.415610 9.463916 4.995819 8.072154 40 H 7.124654 6.526290 7.563996 2.752178 5.623874 41 H 3.367027 5.154306 4.127963 3.169633 4.522687 42 H 3.386795 7.794885 4.662474 6.930415 6.063093 43 H 2.135611 7.882636 3.961396 6.556478 4.572287 44 H 2.821868 5.161066 2.695780 3.633806 2.562415 45 H 4.113929 4.605662 3.796523 2.540013 3.070403 46 H 4.258872 7.390181 6.180686 2.647543 3.061409 47 H 4.432539 8.586679 6.758141 3.888613 2.512407 48 H 3.076588 7.833217 5.640908 3.742602 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726902 2.457344 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747524 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789857 10.064662 7.332315 5.455033 42 H 11.095169 12.212062 13.878557 11.571066 9.507488 43 H 9.719634 11.124165 13.085637 11.528959 9.238513 44 H 5.985618 7.000117 8.945263 8.242316 6.075963 45 H 4.836535 5.447483 7.241164 6.598916 4.561440 46 H 5.816578 6.899043 8.475648 6.380698 4.040628 47 H 5.392998 7.007438 8.908447 7.556089 5.157891 48 H 6.714281 8.125818 9.936728 8.085687 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475966 5.984982 4.539078 0.000000 45 H 4.538471 7.176863 6.087654 1.771927 0.000000 46 H 3.518044 6.435845 6.082569 4.762066 4.411483 47 H 4.911864 6.909222 6.005726 4.906645 4.853123 48 H 3.563937 5.171978 4.573541 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724078708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299514686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000027 -0.000025 0.000010 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2210 1157. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000001943 0.000001244 2 9 0.000000436 0.000001794 0.000001228 3 9 -0.000001528 -0.000000568 -0.000000717 4 8 -0.000000516 -0.000000320 -0.000000337 5 7 0.000001532 -0.000000561 0.000000205 6 7 0.000001697 -0.000001206 -0.000000374 7 7 0.000002240 -0.000001297 -0.000000347 8 7 -0.000000423 0.000000378 0.000000122 9 7 0.000000025 -0.000003090 -0.000002062 10 6 0.000001950 -0.000001684 -0.000000795 11 6 0.000001972 -0.000000669 0.000000149 12 6 0.000000949 0.000000239 0.000000345 13 6 -0.000000009 0.000000425 0.000000143 14 6 -0.000000426 0.000001259 0.000000725 15 6 -0.000001601 0.000001461 0.000000539 16 6 -0.000000318 0.000001054 0.000000793 17 6 0.000000101 0.000001333 0.000000873 18 6 0.000000039 0.000000444 0.000000113 19 6 -0.000000264 -0.000002445 -0.000001586 20 6 0.000000058 -0.000000396 -0.000000287 21 6 0.000000526 -0.000000419 0.000000029 22 6 0.000000666 -0.000001204 -0.000000783 23 6 -0.000000045 -0.000001768 -0.000001128 24 6 -0.000000636 -0.000001775 -0.000000798 25 6 -0.000000631 -0.000000889 -0.000000772 26 6 -0.000000322 0.000000433 0.000000352 27 6 -0.000000927 -0.000000104 -0.000000124 28 6 -0.000001196 0.000000139 -0.000000254 29 6 -0.000000613 0.000000676 0.000000202 30 6 -0.000000405 0.000001368 0.000000902 31 6 -0.000000222 0.000001272 0.000000800 32 1 0.000002229 -0.000002418 -0.000001085 33 1 0.000001700 -0.000000001 0.000000287 34 1 -0.000000393 -0.000000375 -0.000000376 35 1 -0.000000303 0.000001855 0.000001029 36 1 0.000000379 0.000001521 0.000001031 37 1 0.000000917 0.000000223 0.000000310 38 1 0.000000897 -0.000001032 -0.000000516 39 1 -0.000001074 -0.000002231 -0.000001658 40 1 -0.000001013 -0.000000930 -0.000000854 41 1 -0.000001091 -0.000000593 -0.000000634 42 1 -0.000001007 0.000000810 0.000000282 43 1 -0.000000100 0.000001887 0.000001150 44 1 0.000001329 0.000000982 0.000000800 45 1 0.000001302 0.000000259 0.000000475 46 1 -0.000002063 0.000000801 0.000000042 47 1 -0.000002076 0.000001901 0.000000807 48 1 -0.000001929 0.000001516 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000293 RMS 0.000000072 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= -6.48D-09 DEPred=-6.27D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00153 0.00324 0.00359 0.00450 0.00605 Eigenvalues --- 0.00658 0.00820 0.00893 0.01250 0.01540 Eigenvalues --- 0.01593 0.01747 0.01825 0.01874 0.01896 Eigenvalues --- 0.01968 0.01998 0.02114 0.02151 0.02182 Eigenvalues --- 0.02198 0.02220 0.02261 0.02273 0.02379 Eigenvalues --- 0.02394 0.02454 0.02583 0.02743 0.02783 Eigenvalues --- 0.03015 0.03405 0.03817 0.04349 0.04562 Eigenvalues --- 0.04774 0.04982 0.05247 0.05418 0.05518 Eigenvalues --- 0.05638 0.05850 0.05891 0.06607 0.06853 Eigenvalues --- 0.07717 0.08541 0.08996 0.09082 0.10763 Eigenvalues --- 0.11778 0.12422 0.12972 0.13503 0.14126 Eigenvalues --- 0.14435 0.14894 0.15301 0.15487 0.15618 Eigenvalues --- 0.15801 0.15891 0.15984 0.16385 0.16999 Eigenvalues --- 0.17065 0.17731 0.18742 0.19462 0.20714 Eigenvalues --- 0.21035 0.21777 0.21953 0.22177 0.22656 Eigenvalues --- 0.22726 0.23122 0.23491 0.23698 0.23928 Eigenvalues --- 0.24577 0.25387 0.25980 0.26658 0.27084 Eigenvalues --- 0.27774 0.28439 0.29429 0.30061 0.30169 Eigenvalues --- 0.31072 0.32533 0.33200 0.34025 0.34251 Eigenvalues --- 0.34348 0.34685 0.34735 0.34850 0.35083 Eigenvalues --- 0.35286 0.35491 0.35535 0.35557 0.35635 Eigenvalues --- 0.35808 0.35920 0.36119 0.37044 0.37331 Eigenvalues --- 0.37474 0.37849 0.38037 0.39265 0.40575 Eigenvalues --- 0.41598 0.42479 0.43647 0.44400 0.44659 Eigenvalues --- 0.45506 0.45826 0.46084 0.46373 0.47229 Eigenvalues --- 0.47868 0.48512 0.49321 0.49787 0.50644 Eigenvalues --- 0.52093 0.53077 0.54530 0.56471 0.59349 Eigenvalues --- 0.62808 0.67163 1.27117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-3.49970109D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54719 0.00377 0.02685 0.00081 0.42138 Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.001505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927839 6.677454 2 9 0 -2.006631 10.812457 2.835602 3 9 0 2.412501 9.468881 0.000281 4 8 0 1.072990 8.393394 4.471687 5 7 0 1.117139 11.170051 5.084234 6 7 0 2.152186 10.906932 5.913894 7 7 0 2.698840 12.551832 4.461762 8 7 0 -0.511451 7.358168 6.486298 9 7 0 3.789865 4.281585 11.978329 10 6 0 3.071494 11.760086 5.502118 11 6 0 1.463195 12.146029 4.227234 12 6 0 -0.104858 10.396224 5.145466 13 6 0 -0.064429 9.169051 4.193659 14 6 0 -1.365221 8.319592 4.372328 15 6 0 -1.373924 7.104416 3.433667 16 6 0 -1.499469 7.859418 5.800513 17 6 0 -2.209286 7.235679 8.040666 18 6 0 -0.890995 7.007038 7.765396 19 6 0 2.997843 4.743943 11.268245 20 6 0 0.109624 6.428801 8.681399 21 6 0 -0.108404 6.398277 10.064242 22 6 0 0.832829 5.843377 10.916332 23 6 0 2.017467 5.315890 10.389507 24 6 0 2.251186 5.348604 9.010400 25 6 0 1.300484 5.902334 8.167270 26 6 0 0.062704 9.652303 2.751562 27 6 0 1.188246 9.325196 1.997437 28 6 0 1.313648 9.799300 0.701843 29 6 0 0.353461 10.599918 0.105922 30 6 0 -0.775096 10.932396 0.846876 31 6 0 -0.898898 10.457702 2.141351 32 1 0 4.042812 11.817527 5.972716 33 1 0 0.793178 12.525537 3.469291 34 1 0 0.904149 7.946045 5.320588 35 1 0 -2.219749 8.957268 4.136013 36 1 0 -2.757812 7.022085 8.945886 37 1 0 -1.011544 6.825412 10.485912 38 1 0 0.658258 5.825225 11.985888 39 1 0 3.169840 4.940037 8.605228 40 1 0 1.475246 5.923954 7.098106 41 1 0 1.961440 8.705068 2.430502 42 1 0 0.486030 10.953350 -0.909336 43 1 0 -1.558326 11.555705 0.432440 44 1 0 -0.946317 11.045123 4.900996 45 1 0 -0.210033 10.061575 6.177806 46 1 0 -0.494876 6.482317 3.614804 47 1 0 -2.270641 6.503222 3.600045 48 1 0 -1.365148 7.426843 2.390100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649053 4.244138 4.790036 0.000000 5 N 5.472001 3.865508 5.515299 2.843763 0.000000 6 N 5.994168 5.174994 6.091517 3.092330 1.352365 7 N 7.660721 5.273640 5.430598 4.464986 2.190564 8 N 2.553176 5.243592 7.421121 2.764200 4.375905 9 N 9.348824 12.642829 13.125503 8.979870 10.105592 10 C 7.269425 5.813403 5.996174 4.048509 2.083812 11 C 6.607086 3.969225 5.092685 3.780779 1.344149 12 C 4.096433 3.020837 5.802586 2.419222 1.447700 13 C 4.035573 2.883964 4.879499 1.404517 2.488619 14 C 2.848939 2.997884 5.891252 2.441350 3.846301 15 C 3.717701 3.808881 5.631683 2.954038 5.045707 16 C 1.733227 4.215252 7.178898 2.944223 4.280185 17 C 1.717993 6.318789 9.539177 4.985102 5.940107 18 C 2.539595 6.326825 8.790380 4.077712 5.343398 19 C 8.191563 11.531743 12.232526 7.950896 9.114489 20 C 3.986055 7.607123 9.481938 4.744404 6.036069 21 C 4.704282 8.679947 10.819745 6.054160 7.005159 22 C 6.078598 9.902145 11.610333 6.934963 7.903648 23 C 6.760584 10.171877 11.195509 6.736739 7.951585 24 C 6.292507 9.279592 9.908833 5.590958 7.112671 25 C 4.975486 7.966994 8.980899 4.462562 6.106354 26 C 5.265281 2.373851 3.622808 2.358889 2.976029 27 C 6.429404 3.622389 2.346930 2.646404 3.596784 28 C 7.599786 4.074760 1.344933 4.030659 4.595968 29 C 7.843675 3.614742 2.351606 4.944327 5.068712 30 C 6.923995 2.342241 3.608238 4.795957 4.646744 31 C 5.600119 1.354588 4.065380 3.685129 3.637637 32 H 8.070176 6.888208 6.621483 4.774686 3.125410 33 H 6.765028 3.342923 4.898917 4.261186 2.133151 34 H 4.126560 4.781643 5.735837 0.974300 3.239667 35 H 2.848934 2.275569 6.230873 3.357493 4.114651 36 H 2.453863 7.229575 10.618042 6.047643 6.865364 37 H 4.432326 8.684122 11.342860 6.555513 7.251573 38 H 6.777278 10.756479 12.649442 7.951773 8.741314 39 H 7.114968 9.724698 9.753415 5.780019 7.444733 40 H 4.914970 7.361377 7.988997 3.627398 5.630760 41 H 6.571627 4.511184 2.587053 2.247871 3.719042 42 H 8.877845 4.500864 2.596602 5.987763 6.030600 43 H 7.363399 2.555109 4.506559 5.765376 5.380151 44 H 4.130595 2.333291 6.146805 3.360591 2.075339 45 H 3.542159 3.868063 6.737269 2.709210 2.045973 46 H 4.208270 4.652169 5.516991 2.616231 5.170364 47 H 3.467225 4.384470 6.609482 3.938575 5.954759 48 H 4.613243 3.474530 4.914447 3.348394 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473963 6.432641 0.000000 9 N 9.129874 11.228807 7.624244 0.000000 10 C 1.320060 1.359439 5.760468 9.918939 0.000000 11 C 2.203382 1.321551 5.650329 11.284607 2.088278 12 C 2.438351 3.602058 3.345585 9.962214 3.475131 13 C 3.300428 4.376156 2.955558 9.967146 4.273118 14 C 4.630649 5.868258 2.474294 10.036518 5.726942 15 C 5.748401 6.878862 3.182265 10.375180 6.761324 16 C 4.757603 6.437143 1.302971 8.885008 6.016474 17 C 6.084710 8.072159 2.305147 7.760263 7.402778 18 C 5.281873 7.385503 1.379651 6.862023 6.589022 19 C 8.207719 10.362469 6.482001 1.159868 9.081845 20 C 5.646663 7.874064 2.463316 5.387436 6.877725 21 C 6.531740 8.782633 3.726328 4.831213 7.724877 22 C 7.239108 9.494569 4.871025 3.508718 8.326631 23 C 7.163031 9.378768 5.079504 2.595292 8.156299 24 C 6.363424 8.530944 4.247541 3.509226 7.354458 25 C 5.554197 7.739639 2.868489 4.831979 6.674786 26 C 3.992539 4.275660 4.420516 11.307943 4.589240 27 C 4.332401 4.331971 5.187296 11.481491 4.664557 28 C 5.394022 4.861295 6.538351 12.795936 5.475157 29 C 6.087873 5.318281 7.208759 13.881075 6.152448 30 C 5.851863 5.268605 6.681893 13.747051 6.095293 31 C 4.872679 4.765859 5.351242 12.525776 5.362366 32 H 2.099312 2.151383 6.394605 9.639595 1.080843 33 H 3.231543 2.148776 6.124222 12.220745 3.147860 34 H 3.267486 5.017148 1.925722 8.129031 4.390586 35 H 5.106454 6.100781 3.316511 10.930664 6.141603 36 H 6.956515 8.969979 3.347934 7.718687 8.263716 37 H 6.897198 9.102155 4.065812 5.634882 8.115443 38 H 8.057585 10.296781 5.827831 3.491396 9.115128 39 H 6.624405 8.679262 4.887650 3.492249 7.493466 40 H 5.166302 7.237145 2.525519 5.645478 6.257446 41 H 4.125362 4.412184 4.937491 10.680419 4.472156 42 H 7.023866 6.024978 8.283460 14.883538 6.960042 43 H 6.650951 5.945685 7.440730 14.656860 6.868671 44 H 3.262787 3.968661 4.036822 10.874995 4.124964 45 H 2.522768 4.196157 2.737596 9.113372 3.756317 46 H 5.645349 6.910584 3.002143 9.651465 6.643477 47 H 6.656422 7.875531 3.486565 10.576439 7.732458 48 H 6.074520 6.860999 4.184777 11.331415 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346216 1.553552 0.000000 14 C 4.760526 2.549247 1.563829 0.000000 15 C 5.839252 3.921325 2.560290 1.535518 0.000000 16 C 5.443126 2.968066 2.521202 1.506485 2.487519 17 C 7.220867 4.774918 4.810177 3.917144 4.683962 18 C 6.668585 4.355299 4.256150 3.668869 4.359654 19 C 10.330628 8.891764 8.888693 8.909281 9.277112 20 C 7.372818 5.318766 5.261091 4.931365 5.495095 21 C 8.341297 6.338608 6.491754 6.137502 6.787098 22 C 9.212210 7.410167 7.553775 7.333966 7.902548 23 C 9.215836 7.603553 7.587468 7.528031 7.942548 24 C 8.348928 6.779907 6.569543 6.589150 6.879263 25 C 7.384720 5.594759 5.322031 5.229790 5.568165 26 C 3.218331 2.512423 1.526217 2.538104 3.003481 27 C 3.606202 3.567815 2.533173 3.629261 3.682301 28 C 4.237675 4.702581 3.806454 4.778947 4.684902 29 C 4.539513 5.064440 4.351046 5.133806 5.126039 30 C 4.231982 4.383443 3.849076 4.427618 4.658703 31 C 3.575030 3.107891 2.562992 3.125096 3.624950 32 H 3.131939 4.461795 5.200856 6.636536 7.615854 33 H 1.080475 2.854821 3.539237 4.812913 5.838336 34 H 4.375823 2.655587 1.924541 2.487725 3.075456 35 H 4.872433 2.749974 2.166467 1.092105 2.154477 36 H 8.144776 5.732903 5.869194 4.953814 5.683879 37 H 8.579298 6.487923 6.781011 6.303457 7.067059 38 H 10.039781 8.262430 8.510128 8.263331 8.882937 39 H 8.602662 7.243175 6.914261 7.064391 7.216327 40 H 6.852465 5.129399 4.619207 4.608384 4.789507 41 H 3.913657 3.807969 2.725464 3.871170 3.833156 42 H 5.362992 6.109023 5.433901 6.185449 6.093882 43 H 4.886567 5.066515 4.698363 5.102199 5.371717 44 H 2.733441 1.090361 2.190364 2.807755 4.226710 45 H 3.308984 1.090311 2.180514 2.762013 4.198778 46 H 6.023848 4.220629 2.781888 2.169544 1.092036 47 H 6.795305 4.715337 3.510896 2.171498 1.092344 48 H 5.800458 4.242358 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613639 5.702159 0.000000 20 C 3.596575 2.537505 1.474673 4.227568 0.000000 21 C 4.716925 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420883 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538500 4.939357 3.764804 2.453768 2.421024 25 C 4.155894 3.756637 2.486857 3.720074 1.399873 26 C 3.866642 6.243127 5.748521 10.258700 6.749528 27 C 4.882182 7.240850 6.554879 10.498114 7.363958 28 C 6.137850 8.534726 7.908916 11.833935 8.745471 29 C 6.585746 8.991436 8.551315 12.879544 9.539207 30 C 5.874217 8.214209 7.955362 12.693973 9.079914 31 C 4.527829 6.848391 6.598259 11.451281 7.747347 32 H 6.812721 8.022374 7.120180 8.897763 7.200368 33 H 5.697675 7.608867 7.193524 11.235544 8.050063 34 H 2.452593 4.194869 3.175117 7.071891 3.772049 35 H 2.120056 4.267352 4.329134 9.790001 5.699093 36 H 3.489688 1.079781 2.208798 6.611418 2.940090 37 H 4.822883 2.753568 2.729236 4.584729 2.161153 38 H 6.859489 5.077102 4.648593 2.675414 3.403667 39 H 6.179940 5.875687 4.633378 2.675761 3.403989 40 H 3.778717 4.023036 2.686531 4.593560 2.150957 41 H 4.904079 7.143389 6.283374 9.740141 6.905384 42 H 7.650928 10.059241 9.629151 13.898181 10.611099 43 H 6.517838 8.773339 8.654937 13.585782 9.854569 44 H 3.356163 5.095536 4.951159 9.787908 6.059446 45 H 2.579630 3.931024 3.509180 8.029960 4.423484 46 H 2.771811 4.805726 4.202339 8.590471 5.102810 47 H 2.697412 4.501041 4.416718 9.468542 5.611716 48 H 3.440361 5.716468 5.412473 10.249640 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789180 2.407555 1.386117 0.000000 26 C 8.005826 9.042371 8.997987 7.904703 6.702556 27 C 8.678796 9.581027 9.337504 8.131715 7.056586 28 C 10.061993 10.964320 10.697998 9.472054 8.421349 29 C 10.818282 11.820297 11.680838 10.510347 9.378137 30 C 10.293811 11.396380 11.419516 10.343126 9.121278 31 C 8.937338 10.064351 10.147684 9.121938 7.867678 32 H 7.958734 8.392485 8.116733 7.367796 6.879385 33 H 9.047074 10.005561 10.068132 9.183575 8.136042 34 H 5.091474 5.978182 5.818173 4.709132 3.526674 35 H 6.793388 8.061469 8.385692 7.534678 6.162442 36 H 2.942655 4.262008 5.272422 5.281550 4.281338 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146831 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238903 9.026204 8.650747 7.392217 6.418932 42 H 11.896279 12.887145 12.719674 11.529533 10.419254 43 H 11.021477 12.176219 12.282702 11.252640 9.998049 44 H 6.996741 8.149098 8.469468 7.717614 6.493454 45 H 5.341766 6.429182 6.724709 6.024392 4.851692 46 H 6.461553 7.448715 7.319085 6.159433 4.927944 47 H 6.817047 7.974646 8.117538 7.145069 5.828683 48 H 7.844094 8.946234 8.938049 7.824662 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492094 6.269265 7.036558 7.090129 33 H 3.050279 3.544660 3.919443 3.900463 3.445960 34 H 3.196754 3.609168 4.993500 5.876992 5.634914 35 H 2.758509 4.040211 4.998744 5.055822 4.099582 36 H 7.296781 8.316047 9.604892 10.031244 9.209541 37 H 8.304546 9.118234 10.487065 11.128985 10.480183 38 H 10.013690 10.597161 11.981339 12.807192 12.337555 39 H 8.131737 8.174303 9.461574 10.592660 10.567067 40 H 5.898161 6.137397 7.480414 8.486087 8.320241 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993139 4.928732 4.988021 4.059299 45 H 3.461364 4.469108 5.690041 6.121692 5.431062 46 H 3.332401 3.678415 4.770585 5.475999 5.248157 47 H 4.010129 4.742972 5.666642 5.989801 5.425327 48 H 2.668724 3.205893 3.956603 4.270771 3.875384 31 32 33 34 35 31 C 0.000000 32 H 6.399139 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434743 5.026415 4.940786 0.000000 35 H 2.823938 7.125604 4.717499 3.490635 0.000000 36 H 7.846064 8.836543 8.537600 5.235117 5.212420 37 H 9.101534 8.416452 9.218537 5.621946 6.806305 38 H 10.990882 9.138989 10.837196 6.998897 8.928222 39 H 9.422365 7.415664 9.463942 4.995828 8.072156 40 H 7.124665 6.526339 7.564021 2.752194 5.623876 41 H 3.367027 5.154298 4.127942 3.169633 4.522689 42 H 3.386795 7.794879 4.662455 6.930415 6.063096 43 H 2.135611 7.882637 3.961390 6.556479 4.572287 44 H 2.821870 5.161066 2.695783 3.633809 2.562415 45 H 4.113930 4.605662 3.796524 2.540019 3.070403 46 H 4.258871 7.390184 6.180677 2.647540 3.061409 47 H 4.432536 8.586681 6.758133 3.888611 2.512407 48 H 3.076584 7.833216 5.640896 3.742598 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291902 4.957376 4.303540 0.000000 40 H 4.747522 4.298137 4.956574 2.472075 0.000000 41 H 8.219124 8.789845 10.064650 7.332321 5.455044 42 H 11.095168 12.212054 13.878549 11.571071 9.507497 43 H 9.719632 11.124160 13.085633 11.528967 9.238522 44 H 5.985607 7.000108 8.945261 8.242340 6.075989 45 H 4.836522 5.447472 7.241161 6.598945 4.561473 46 H 5.816585 6.899042 8.475643 6.380682 4.040611 47 H 5.393011 7.007446 8.908450 7.556073 5.157873 48 H 6.714289 8.125819 9.936725 8.085675 5.700161 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475963 5.984980 4.539079 0.000000 45 H 4.538469 7.176862 6.087656 1.771927 0.000000 46 H 3.518051 6.435849 6.082568 4.762067 4.411485 47 H 4.911870 6.909225 6.005722 4.906645 4.853126 48 H 3.563942 5.171981 4.573538 4.424022 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724907121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300342884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000001 0.000006 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3672 3511. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 0.000001882 0.000001147 2 9 0.000000436 0.000001804 0.000001278 3 9 -0.000001590 -0.000000567 -0.000000695 4 8 -0.000000502 -0.000000418 -0.000000266 5 7 0.000000907 -0.000000708 0.000000021 6 7 0.000001936 -0.000000977 -0.000000519 7 7 0.000002246 -0.000001394 -0.000000113 8 7 -0.000000277 0.000000496 0.000000095 9 7 -0.000000224 -0.000003033 -0.000002016 10 6 0.000002185 -0.000001776 -0.000000696 11 6 0.000002096 -0.000000606 0.000000174 12 6 0.000000813 -0.000000062 0.000000184 13 6 0.000000030 0.000000621 0.000000130 14 6 -0.000000540 0.000001161 0.000000903 15 6 -0.000001558 0.000001660 0.000000606 16 6 -0.000000264 0.000001234 0.000000684 17 6 -0.000000031 0.000001284 0.000000850 18 6 0.000000058 0.000000374 0.000000428 19 6 0.000000346 -0.000002664 -0.000001276 20 6 0.000000089 -0.000000426 -0.000000150 21 6 0.000000504 -0.000000302 -0.000000288 22 6 0.000000467 -0.000001239 -0.000000741 23 6 -0.000000299 -0.000001717 -0.000001246 24 6 -0.000000629 -0.000001604 -0.000001138 25 6 -0.000000686 -0.000000777 -0.000000707 26 6 -0.000000422 0.000000472 0.000000485 27 6 -0.000000887 -0.000000133 -0.000000321 28 6 -0.000001155 0.000000006 -0.000000130 29 6 -0.000000841 0.000000717 0.000000204 30 6 -0.000000145 0.000001397 0.000000723 31 6 -0.000000096 0.000001185 0.000000988 32 1 0.000002274 -0.000002402 -0.000001107 33 1 0.000001578 0.000000096 0.000000311 34 1 -0.000000397 -0.000000246 -0.000000588 35 1 -0.000000350 0.000001815 0.000000991 36 1 0.000000403 0.000001451 0.000001007 37 1 0.000000953 0.000000123 0.000000289 38 1 0.000000881 -0.000001133 -0.000000466 39 1 -0.000001003 -0.000002206 -0.000001650 40 1 -0.000000997 -0.000000873 -0.000000860 41 1 -0.000001069 -0.000000621 -0.000000620 42 1 -0.000001041 0.000000797 0.000000329 43 1 -0.000000084 0.000001923 0.000001162 44 1 0.000001411 0.000001034 0.000000763 45 1 0.000001387 0.000000220 0.000000483 46 1 -0.000002051 0.000000781 0.000000033 47 1 -0.000002101 0.000001874 0.000000819 48 1 -0.000001949 0.000001481 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000563 RMS 0.000000124 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= -8.96D-11 DEPred=-9.00D-12 R= 9.95D+00 Trust test= 9.95D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00004 0.00028 0.00240 0.00427 Eigenvalues --- 0.00498 0.00678 0.00841 0.00867 0.01079 Eigenvalues --- 0.01414 0.01510 0.01655 0.01830 0.01891 Eigenvalues --- 0.01925 0.01984 0.02035 0.02057 0.02108 Eigenvalues --- 0.02140 0.02186 0.02210 0.02238 0.02254 Eigenvalues --- 0.02340 0.02455 0.02598 0.02694 0.02833 Eigenvalues --- 0.02966 0.03040 0.03352 0.03957 0.04308 Eigenvalues --- 0.04611 0.04784 0.05029 0.05347 0.05457 Eigenvalues --- 0.05694 0.05760 0.05931 0.06312 0.06689 Eigenvalues --- 0.07549 0.08321 0.08809 0.09045 0.09525 Eigenvalues --- 0.10536 0.11776 0.12175 0.13028 0.13561 Eigenvalues --- 0.13939 0.14869 0.15170 0.15254 0.15465 Eigenvalues --- 0.15651 0.15874 0.15894 0.15985 0.16102 Eigenvalues --- 0.16673 0.16789 0.18026 0.18545 0.19346 Eigenvalues --- 0.20464 0.20953 0.21210 0.21842 0.22313 Eigenvalues --- 0.22444 0.22638 0.23059 0.23490 0.23832 Eigenvalues --- 0.24049 0.24783 0.25362 0.25933 0.26962 Eigenvalues --- 0.27382 0.28682 0.29212 0.29436 0.30243 Eigenvalues --- 0.31372 0.31852 0.32404 0.33447 0.34009 Eigenvalues --- 0.34171 0.34364 0.34465 0.34653 0.34903 Eigenvalues --- 0.35130 0.35474 0.35519 0.35568 0.35622 Eigenvalues --- 0.35700 0.35848 0.35936 0.36404 0.36535 Eigenvalues --- 0.36692 0.37146 0.37895 0.38413 0.39581 Eigenvalues --- 0.41349 0.41612 0.42725 0.43768 0.44231 Eigenvalues --- 0.44737 0.45198 0.46027 0.46880 0.47232 Eigenvalues --- 0.47708 0.48359 0.49121 0.49990 0.50468 Eigenvalues --- 0.52596 0.54101 0.54257 0.55769 0.59647 Eigenvalues --- 0.60413 0.63688 1.27309 Eigenvalue 1 is 1.86D-07 Eigenvector: D65 D67 D63 D74 D73 1 0.34003 0.32296 0.30702 -0.27259 -0.24930 D66 D76 D68 D75 D64 1 0.21900 -0.21231 0.20193 -0.18902 0.18599 Eigenvalue 2 is 4.32D-05 Eigenvector: D56 D54 D55 D59 D62 1 -0.25434 -0.25236 -0.24117 -0.22296 -0.22223 D57 D60 D58 D61 D13 1 -0.22099 -0.22025 -0.20980 -0.20906 0.17893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-1.00985187D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26245 0.52983 0.00196 0.18460 0.02117 Iteration 1 RMS(Cart)= 0.00019743 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 3.27532 0.00000 0.00000 0.00003 0.00003 3.27535 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24652 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00001 0.00002 2.54009 R9 2.73576 0.00000 0.00000 -0.00002 -0.00002 2.73574 R10 2.49455 0.00000 0.00000 -0.00001 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 -0.00002 -0.00002 2.46224 R14 2.60716 0.00000 0.00000 0.00003 0.00003 2.60719 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00004 -0.00004 2.95517 R22 2.88413 0.00000 0.00000 0.00001 0.00000 2.88414 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00003 0.00003 2.71259 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61842 R36 2.04921 0.00000 0.00000 0.00000 -0.00001 2.04920 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86054 0.00000 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0.00073 D123 -0.00874 0.00000 0.00000 -0.00004 -0.00004 -0.00877 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001064 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-6.523513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992829 7.927759 6.677415 2 9 0 -2.006639 10.812493 2.835648 3 9 0 2.412406 9.468912 0.000196 4 8 0 1.073074 8.393453 4.471635 5 7 0 1.117167 11.170195 5.084147 6 7 0 2.152357 10.907199 5.913667 7 7 0 2.698721 12.552020 4.461331 8 7 0 -0.511310 7.358215 6.486353 9 7 0 3.789666 4.281305 11.978538 10 6 0 3.071565 11.760353 5.501679 11 6 0 1.463057 12.146136 4.227025 12 6 0 -0.104759 10.396282 5.145498 13 6 0 -0.064359 9.169112 4.193674 14 6 0 -1.365105 8.319629 4.372377 15 6 0 -1.373773 7.104443 3.433745 16 6 0 -1.499319 7.859437 5.800555 17 6 0 -2.209248 7.235582 8.040634 18 6 0 -0.890922 7.007029 7.765431 19 6 0 2.997627 4.743670 11.268479 20 6 0 0.109639 6.428750 8.681471 21 6 0 -0.108479 6.398197 10.064301 22 6 0 0.832666 5.843208 10.916444 23 6 0 2.017295 5.315649 10.389686 24 6 0 2.251098 5.348383 9.010589 25 6 0 1.300506 5.902234 8.167403 26 6 0 0.062710 9.652353 2.751566 27 6 0 1.188219 9.325240 1.997397 28 6 0 1.313584 9.799349 0.701802 29 6 0 0.353377 10.599971 0.105916 30 6 0 -0.775166 10.932429 0.846897 31 6 0 -0.898927 10.457718 2.141373 32 1 0 4.042935 11.817895 5.972153 33 1 0 0.792898 12.525575 3.469161 34 1 0 0.904275 7.946072 5.320525 35 1 0 -2.219662 8.957259 4.136066 36 1 0 -2.757820 7.021895 8.945807 37 1 0 -1.011595 6.825426 10.485918 38 1 0 0.658039 5.825108 11.985992 39 1 0 3.169741 4.939745 8.605459 40 1 0 1.475318 5.923862 7.098247 41 1 0 1.961431 8.705106 2.430429 42 1 0 0.485928 10.953408 -0.909344 43 1 0 -1.558419 11.555726 0.432489 44 1 0 -0.946298 11.045112 4.901133 45 1 0 -0.209831 10.061624 6.177845 46 1 0 -0.494622 6.482453 3.614772 47 1 0 -2.270402 6.503159 3.600257 48 1 0 -1.365175 7.426878 2.390180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904430 0.000000 3 F 8.727942 5.419682 0.000000 4 O 4.649076 4.244154 4.790009 0.000000 5 N 5.472108 3.865470 5.515302 2.843837 0.000000 6 N 5.994440 5.174980 6.091423 3.092447 1.352364 7 N 7.660846 5.273443 5.430401 4.465032 2.190583 8 N 2.553199 5.243634 7.421145 2.764250 4.375992 9 N 9.348839 12.643022 13.125882 8.980158 10.106022 10 C 7.269663 5.813287 5.995957 4.048576 2.083816 11 C 6.607120 3.969046 5.092630 3.780814 1.344157 12 C 4.096501 3.020891 5.802608 2.419237 1.447691 13 C 4.035575 2.883989 4.879498 1.404515 2.488629 14 C 2.848903 2.997911 5.891214 2.441315 3.846299 15 C 3.717605 3.808921 5.631618 2.953950 5.045686 16 C 1.733241 4.215281 7.178869 2.944216 4.280229 17 C 1.717986 6.318800 9.539188 4.985184 5.940290 18 C 2.539594 6.326858 8.790433 4.077811 5.343562 19 C 8.191573 11.531953 12.232930 7.951221 9.114950 20 C 3.986048 7.607199 9.482081 4.744575 6.036319 21 C 4.704257 8.680003 10.819906 6.054340 7.005434 22 C 6.078580 9.902258 11.610588 6.935208 7.904013 23 C 6.760579 10.172062 11.195857 6.737044 7.952024 24 C 6.292508 9.279802 9.909185 5.591270 7.113104 25 C 4.975495 7.967149 8.981135 4.462802 6.106677 26 C 5.265248 2.373858 3.622811 2.358877 2.976013 27 C 6.429361 3.622389 2.346931 2.646382 3.596795 28 C 7.599737 4.074756 1.344935 4.030636 4.595949 29 C 7.843623 3.614731 2.351610 4.944309 5.068660 30 C 6.923944 2.342230 3.608241 4.795947 4.646691 31 C 5.600071 1.354589 4.065378 3.685118 3.637606 32 H 8.070473 6.888094 6.621225 4.774771 3.125410 33 H 6.764949 3.342662 4.898950 4.261207 2.133163 34 H 4.126610 4.781674 5.735800 0.974298 3.239779 35 H 2.848879 2.275601 6.230831 3.357468 4.114653 36 H 2.453859 7.229589 10.618055 6.047738 6.865591 37 H 4.432282 8.684092 11.342935 6.555620 7.251743 38 H 6.777239 10.756547 12.649680 7.951994 8.741637 39 H 7.114974 9.724957 9.753843 5.780364 7.445213 40 H 4.914982 7.361555 7.989232 3.627640 5.631063 41 H 6.571595 4.511193 2.587046 2.247849 3.719095 42 H 8.877794 4.500857 2.596597 5.987741 6.030539 43 H 7.363340 2.555087 4.506565 5.765364 5.380085 44 H 4.130539 2.333380 6.146908 3.360599 2.075338 45 H 3.542320 3.868152 6.737268 2.709205 2.045978 46 H 4.208293 4.652148 5.516784 2.616066 5.170285 47 H 3.467029 4.384582 6.609449 3.938444 5.954727 48 H 4.613082 3.474523 4.914473 3.348399 5.237547 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 4.474190 6.432777 0.000000 9 N 9.130494 11.229572 7.624294 0.000000 10 C 1.320056 1.359439 5.760676 9.919754 0.000000 11 C 2.203374 1.321554 5.650388 11.285151 2.088269 12 C 2.438379 3.602054 3.345598 9.962426 3.475139 13 C 3.300477 4.376107 2.955586 9.967360 4.273104 14 C 4.630727 5.868196 2.474304 10.036604 5.726948 15 C 5.748440 6.878752 3.182241 10.375196 6.761278 16 C 4.757771 6.437188 1.302959 8.885036 6.016598 17 C 6.085094 8.072428 2.305173 7.760271 7.403164 18 C 5.282225 7.385765 1.379665 6.862052 6.589382 19 C 8.208385 10.363249 6.482069 1.159867 9.082691 20 C 5.647118 7.874475 2.463336 5.387464 6.878231 21 C 6.532247 8.783119 3.726341 4.831260 7.725472 22 C 7.239707 9.495199 4.871059 3.508766 8.327361 23 C 7.163688 9.379488 5.079560 2.595307 8.157101 24 C 6.364049 8.531618 4.247598 3.509212 7.355200 25 C 5.554697 7.740131 2.868534 4.831985 6.675350 26 C 3.992511 4.275501 4.420544 11.308200 4.589116 27 C 4.332359 4.331824 5.187323 11.481811 4.664414 28 C 5.393924 4.861055 6.538380 12.796272 5.474929 29 C 6.087749 5.317967 7.208790 13.881383 6.152178 30 C 5.851767 5.268310 6.681922 13.747311 6.095062 31 C 4.872635 4.765645 5.351263 12.526005 5.362212 32 H 2.099303 2.151380 6.394865 9.640591 1.080841 33 H 3.231544 2.148782 6.124215 12.221215 3.147859 34 H 3.267691 5.017271 1.925776 8.129277 4.390752 35 H 5.106533 6.100704 3.316513 10.930734 6.141605 36 H 6.956960 8.970320 3.347960 7.718670 8.264183 37 H 6.897604 9.102526 4.065793 5.634943 8.115931 38 H 8.058149 10.297390 5.827849 3.491486 9.115841 39 H 6.625053 8.679999 4.887713 3.492207 7.494249 40 H 5.166745 7.237576 2.525564 5.645480 6.257927 41 H 4.125363 4.412132 4.937518 10.680770 4.472081 42 H 7.023718 6.024630 8.283492 14.883856 6.959734 43 H 6.650846 5.945369 7.440753 14.657096 6.868428 44 H 3.262806 3.968672 4.036750 10.875114 4.124978 45 H 2.522839 4.196208 2.737606 9.113512 3.756386 46 H 5.645333 6.910408 3.002202 9.651567 6.643367 47 H 6.656443 7.875427 3.486413 10.576230 7.732406 48 H 6.074588 6.860903 4.184786 11.331532 6.938666 11 12 13 14 15 11 C 0.000000 12 C 2.522624 0.000000 13 C 3.346160 1.553559 0.000000 14 C 4.760440 2.549250 1.563809 0.000000 15 C 5.839142 3.921313 2.560258 1.535507 0.000000 16 C 5.443112 2.968077 2.521196 1.506481 2.487482 17 C 7.221010 4.775010 4.810218 3.917123 4.683871 18 C 6.668729 4.355357 4.256202 3.668867 4.359602 19 C 10.331190 8.892003 8.888934 8.909385 9.277146 20 C 7.373082 5.318871 5.261196 4.931388 5.495062 21 C 8.341602 6.338716 6.491855 6.137509 6.787048 22 C 9.212633 7.410335 7.553934 7.334008 7.902523 23 C 9.216351 7.603779 7.587689 7.528117 7.942559 24 C 8.349428 6.780139 6.569778 6.589252 6.879289 25 C 7.385074 5.594922 5.322206 5.229867 5.568177 26 C 3.218215 2.512446 1.526219 2.538078 3.003448 27 C 3.606139 3.567837 2.533172 3.629221 3.682233 28 C 4.237565 4.702601 3.806455 4.778919 4.684861 29 C 4.539335 5.064461 4.351050 5.133793 5.126033 30 C 4.231784 4.383476 3.849084 4.427613 4.658711 31 C 3.574867 3.107932 2.562996 3.125080 3.624936 32 H 3.131929 4.461806 5.200855 6.636569 7.615831 33 H 1.080484 2.854782 3.539159 4.812770 5.838184 34 H 4.375902 2.655619 1.924544 2.487693 3.075350 35 H 4.872333 2.750009 2.166456 1.092100 2.154463 36 H 8.144971 5.733025 5.869246 4.953790 5.683769 37 H 8.579487 6.487947 6.781036 6.303412 7.066977 38 H 10.040170 8.262557 8.510255 8.263346 8.882898 39 H 8.603227 7.243444 6.914534 7.064519 7.216374 40 H 6.852792 5.129562 4.619393 4.608478 4.789537 41 H 3.913672 3.807994 2.725465 3.871123 3.833060 42 H 5.362805 6.109044 5.433905 6.185442 6.093886 43 H 4.886350 5.066546 4.698368 5.102196 5.371736 44 H 2.733435 1.090359 2.190363 2.807711 4.226682 45 H 3.308994 1.090310 2.180521 2.762050 4.198782 46 H 6.023676 4.220565 2.781796 2.169544 1.092039 47 H 6.795201 4.715314 3.510852 2.171474 1.092343 48 H 5.800370 4.242379 2.824906 2.173961 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431286 0.000000 18 C 2.226540 1.366000 0.000000 19 C 7.734902 6.613634 5.702189 0.000000 20 C 3.596566 2.537496 1.474673 4.227598 0.000000 21 C 4.716904 3.034744 2.503537 3.719597 1.400260 22 C 5.972909 4.411601 3.775463 2.453563 2.420894 23 C 6.316451 5.202678 4.266757 1.435440 2.792158 24 C 5.538532 4.939334 3.764813 2.453783 2.421024 25 C 4.155915 3.756629 2.486868 3.720102 1.399875 26 C 3.866629 6.243142 5.748565 10.258982 6.749637 27 C 4.882157 7.240869 6.554933 10.498462 7.364091 28 C 6.137831 8.534736 7.908966 11.834296 8.745601 29 C 6.585737 8.991437 8.551356 12.879874 9.539321 30 C 5.874215 8.214203 7.955392 12.694253 9.080008 31 C 4.527820 6.848386 6.598283 11.451530 7.747430 32 H 6.812886 8.022843 7.120619 8.898786 7.200979 33 H 5.697587 7.608895 7.193575 11.236024 8.050235 34 H 2.452590 4.194976 3.175232 7.072175 3.772224 35 H 2.120055 4.267311 4.329115 9.790085 5.699097 36 H 3.489686 1.079783 2.208805 6.611376 2.940071 37 H 4.822829 2.753545 2.729211 4.584755 2.161145 38 H 6.859469 5.077068 4.648586 2.675445 3.403672 39 H 6.179984 5.875663 4.633389 2.675769 3.403988 40 H 3.778745 4.023025 2.686536 4.593595 2.150951 41 H 4.904049 7.143422 6.283441 9.740524 6.905538 42 H 7.650923 10.059241 9.629192 13.898520 10.611214 43 H 6.517836 8.773318 8.654954 13.586035 9.854644 44 H 3.356087 5.095492 4.951099 9.788044 6.059435 45 H 2.579682 3.931179 3.509254 8.030129 4.423571 46 H 2.771849 4.805768 4.202404 8.590599 5.102887 47 H 2.697290 4.500793 4.416505 9.468345 5.611494 48 H 3.440314 5.716353 5.412440 10.249772 6.538477 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407634 1.399692 0.000000 24 C 2.789269 2.426743 1.399159 0.000000 25 C 2.414423 2.789190 2.407574 1.386123 0.000000 26 C 8.005931 9.042547 8.998238 7.904972 6.702748 27 C 8.678937 9.581251 9.337811 8.132034 7.056810 28 C 10.062132 10.964545 10.698312 9.472380 8.421573 29 C 10.818395 11.820492 11.681123 10.510649 9.378346 30 C 10.293894 11.396537 11.419758 10.343389 9.121463 31 C 8.937411 10.064491 10.147901 9.122176 7.867845 32 H 7.959463 8.393374 8.117698 7.368675 6.880050 33 H 9.047271 10.005880 10.068557 9.184000 8.136326 34 H 5.091660 5.978417 5.818448 4.709405 3.526895 35 H 6.793369 8.061485 8.385756 7.534763 6.162503 36 H 2.942624 4.261960 5.272361 5.281487 4.281304 37 H 1.084391 2.133402 3.385685 3.873425 3.402001 38 H 2.146829 1.083861 2.157618 3.408537 3.873026 39 H 3.873245 3.408638 2.157058 1.083983 2.147630 40 H 3.395715 3.872742 3.390757 2.142443 1.083569 41 H 8.239075 9.026462 8.651088 7.392564 6.419174 42 H 11.896393 12.887344 12.719965 11.529840 10.419465 43 H 11.021535 12.176348 12.282918 11.252881 9.998216 44 H 6.996718 8.149140 8.469584 7.717752 6.493523 45 H 5.341864 6.429320 6.724877 6.024554 4.851803 46 H 6.461627 7.448807 7.319195 6.159540 4.928041 47 H 6.816802 7.974406 8.117320 7.144869 5.828492 48 H 7.844080 8.946266 8.938148 7.824793 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405790 1.385302 0.000000 29 C 2.825231 2.428909 1.384945 0.000000 30 C 2.443029 2.785962 2.380714 1.390393 0.000000 31 C 1.394881 2.378951 2.720481 2.394073 1.384317 32 H 5.559131 5.491942 6.269010 7.036257 7.089879 33 H 3.050166 3.544645 3.919400 3.900326 3.445751 34 H 3.196745 3.609142 4.993473 5.876974 5.634908 35 H 2.758481 4.040169 4.998711 5.055803 4.099572 36 H 7.296803 8.316071 9.604905 10.031244 9.209535 37 H 8.304568 9.118292 10.487116 11.129007 10.480176 38 H 10.013833 10.597360 11.981539 12.807355 12.337675 39 H 8.132059 8.174686 9.461970 10.593031 10.567394 40 H 5.898368 6.137627 7.480646 8.486309 8.320444 41 H 2.146054 1.081638 2.145979 3.402898 3.867493 42 H 3.908212 3.404892 2.147710 1.083162 2.162217 43 H 3.410133 3.868853 3.377246 2.162194 1.083383 44 H 2.752910 3.993220 4.928831 4.988128 4.059410 45 H 3.461382 4.469111 5.690046 6.121711 5.431105 46 H 3.332268 3.678219 4.770409 5.475868 5.248058 47 H 4.010127 4.742928 5.666645 5.989868 5.425417 48 H 2.668744 3.205912 3.956638 4.270809 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.398981 0.000000 33 H 2.983508 4.162754 0.000000 34 H 4.434739 5.026611 4.940830 0.000000 35 H 2.823919 7.125628 4.717325 3.490619 0.000000 36 H 7.846062 8.837110 8.537666 5.235238 5.212376 37 H 9.101520 8.417072 9.218610 5.622072 6.806230 38 H 10.990984 9.139873 10.837474 6.999112 8.928207 39 H 9.422658 7.416584 9.464447 4.996111 8.072271 40 H 7.124850 6.526896 7.564296 2.752402 5.623957 41 H 3.367023 5.154215 4.128004 3.169600 4.522645 42 H 3.386799 7.794527 4.662322 6.930394 6.063084 43 H 2.135611 7.882371 3.961145 6.556475 4.572281 44 H 2.821977 5.161078 2.695759 3.633808 2.562404 45 H 4.113982 4.605737 3.796510 2.540037 3.070489 46 H 4.258767 7.390102 6.180471 2.647392 3.061401 47 H 4.432587 8.586649 6.757994 3.888431 2.512424 48 H 3.076570 7.833212 5.640761 3.742577 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726851 2.457343 0.000000 39 H 6.291833 4.957367 4.303546 0.000000 40 H 4.747485 4.298124 4.956586 2.472093 0.000000 41 H 8.219166 8.789937 10.064890 7.332732 5.455286 42 H 11.095166 12.212077 13.878717 11.571451 9.507720 43 H 9.719607 11.124126 13.085721 11.529273 9.238711 44 H 5.985589 6.999988 8.945254 8.242530 6.076079 45 H 4.836716 5.447504 7.241259 6.599125 4.561572 46 H 5.816614 6.899097 8.475733 6.380788 4.040703 47 H 5.392733 7.007195 8.908202 7.555889 5.157706 48 H 6.714143 8.125745 9.936733 8.085850 5.700293 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950469 2.518463 0.000000 44 H 4.476036 5.985092 4.539185 0.000000 45 H 4.538463 7.176880 6.087704 1.771899 0.000000 46 H 3.517819 6.435724 6.082490 4.761994 4.411452 47 H 4.911770 6.909311 6.005840 4.906615 4.853101 48 H 3.563957 5.172026 4.573542 4.424020 4.756376 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774662 1.771152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319081 0.0729679 0.0655454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4578773831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4154208862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000067 0.000009 -0.000025 Rot= 1.000000 0.000000 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2621 2504. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005190 0.000001890 -0.000002126 2 9 0.000001071 -0.000001234 0.000004141 3 9 -0.000002758 0.000001069 0.000000501 4 8 0.000003856 0.000000357 0.000004868 5 7 0.000008927 0.000013366 -0.000012291 6 7 -0.000000382 -0.000011623 0.000001381 7 7 -0.000005194 -0.000006321 0.000000102 8 7 -0.000001505 -0.000002754 0.000014721 9 7 -0.000000995 -0.000004090 0.000001153 10 6 0.000003129 0.000003851 0.000004339 11 6 -0.000001476 0.000001933 -0.000003794 12 6 -0.000003334 -0.000007178 0.000003958 13 6 0.000003781 0.000003279 -0.000002574 14 6 0.000000630 -0.000001813 0.000006020 15 6 -0.000002704 0.000000619 -0.000004079 16 6 -0.000016277 0.000008878 -0.000004521 17 6 0.000007650 0.000000661 0.000001339 18 6 -0.000000301 -0.000002669 -0.000001785 19 6 -0.000005971 0.000001218 -0.000013711 20 6 -0.000000057 -0.000001374 0.000002238 21 6 0.000008074 -0.000000333 0.000000318 22 6 -0.000006338 0.000007090 -0.000001328 23 6 0.000006755 -0.000003906 -0.000000037 24 6 0.000000355 0.000000374 -0.000003528 25 6 -0.000003797 -0.000006914 0.000004218 26 6 -0.000001297 -0.000000788 0.000001369 27 6 0.000004085 -0.000001183 0.000000129 28 6 -0.000002390 -0.000001428 -0.000001087 29 6 0.000001014 -0.000000648 -0.000002199 30 6 0.000001474 -0.000001218 0.000002304 31 6 -0.000002230 0.000009772 -0.000000660 32 1 0.000004051 -0.000003530 -0.000001647 33 1 0.000005629 -0.000002590 0.000004028 34 1 0.000000167 0.000001000 0.000000354 35 1 -0.000003025 0.000004199 0.000001363 36 1 0.000002333 0.000002245 0.000000479 37 1 -0.000001161 -0.000001364 0.000002019 38 1 0.000001022 -0.000003828 -0.000001237 39 1 -0.000001103 -0.000001205 -0.000000889 40 1 0.000001533 -0.000000790 -0.000000144 41 1 -0.000002875 0.000001215 -0.000001040 42 1 -0.000002103 0.000001077 0.000000715 43 1 -0.000000057 0.000002461 0.000000938 44 1 0.000001039 0.000004049 -0.000002733 45 1 0.000003719 -0.000001911 0.000000998 46 1 -0.000004414 0.000001460 0.000000286 47 1 -0.000002017 -0.000000162 -0.000001487 48 1 -0.000001723 -0.000001209 -0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016277 RMS 0.000004237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011770 RMS 0.000002776 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= 6.16D-09 DEPred=-6.52D-11 R=-9.44D+01 Trust test=-9.44D+01 RLast= 7.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00018 0.00217 0.00269 0.00425 Eigenvalues --- 0.00515 0.00705 0.00800 0.00901 0.01273 Eigenvalues --- 0.01293 0.01478 0.01712 0.01794 0.01865 Eigenvalues --- 0.01891 0.01942 0.02013 0.02046 0.02056 Eigenvalues --- 0.02139 0.02177 0.02213 0.02231 0.02252 Eigenvalues --- 0.02266 0.02352 0.02448 0.02593 0.02652 Eigenvalues --- 0.02871 0.03135 0.03266 0.03965 0.04390 Eigenvalues --- 0.04603 0.04870 0.04883 0.05263 0.05422 Eigenvalues --- 0.05467 0.05632 0.05795 0.06181 0.06243 Eigenvalues --- 0.07108 0.08122 0.08807 0.09032 0.09710 Eigenvalues --- 0.10585 0.12046 0.12725 0.13401 0.13608 Eigenvalues --- 0.14002 0.14147 0.14894 0.15043 0.15098 Eigenvalues --- 0.15566 0.15799 0.15864 0.15965 0.16012 Eigenvalues --- 0.16668 0.17659 0.17852 0.18604 0.19104 Eigenvalues --- 0.20458 0.20752 0.21068 0.22073 0.22191 Eigenvalues --- 0.22301 0.22652 0.23036 0.23525 0.23691 Eigenvalues --- 0.23816 0.24528 0.25277 0.26053 0.26599 Eigenvalues --- 0.27033 0.28496 0.29165 0.29909 0.30153 Eigenvalues --- 0.30876 0.31821 0.32433 0.33602 0.33837 Eigenvalues --- 0.34187 0.34306 0.34440 0.34493 0.34732 Eigenvalues --- 0.35165 0.35248 0.35478 0.35531 0.35554 Eigenvalues --- 0.35592 0.35716 0.35877 0.36264 0.36328 Eigenvalues --- 0.36749 0.37287 0.37504 0.38100 0.39326 Eigenvalues --- 0.41058 0.41303 0.42043 0.43337 0.43682 Eigenvalues --- 0.44337 0.45526 0.45849 0.46329 0.46832 Eigenvalues --- 0.47535 0.48019 0.48468 0.49632 0.50432 Eigenvalues --- 0.51714 0.52510 0.53588 0.54864 0.59549 Eigenvalues --- 0.60191 0.63428 1.26656 Eigenvalue 1 is 2.76D-07 Eigenvector: D65 D67 D63 D74 D73 1 0.33466 0.31364 0.29947 -0.22783 -0.20681 D66 D68 D64 D76 D19 1 0.20215 0.18114 0.16697 -0.15244 -0.14333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-3.93193658D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00521 0.24877 0.53987 0.00426 0.20188 Iteration 1 RMS(Cart)= 0.00018954 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 3.27535 -0.00001 -0.00003 -0.00001 -0.00004 3.27531 R2 3.24652 0.00001 0.00001 0.00000 0.00002 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 -0.00001 0.00000 2.55559 R8 2.54009 -0.00001 -0.00001 0.00000 -0.00001 2.54008 R9 2.73574 0.00000 0.00002 0.00000 0.00001 2.73575 R10 2.49454 0.00000 0.00001 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46224 0.00001 0.00002 0.00000 0.00002 2.46226 R14 2.60719 -0.00001 -0.00003 0.00001 -0.00001 2.60718 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00001 2.04250 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93580 -0.00001 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95517 0.00001 0.00004 0.00000 0.00004 2.95521 R22 2.88414 0.00000 -0.00001 0.00001 0.00000 2.88414 R23 2.90169 0.00001 0.00002 0.00001 0.00003 2.90171 R24 2.84684 0.00000 0.00001 -0.00001 0.00000 2.84683 R25 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 -0.00001 -0.00003 -0.00001 -0.00004 2.71255 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61842 -0.00001 -0.00002 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00001 2.04921 R37 2.64503 0.00000 0.00001 0.00000 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 -0.00001 0.00000 -0.00001 2.64401 R40 2.61939 -0.00001 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00001 -0.00001 0.00000 2.63594 R45 2.61784 0.00000 0.00000 0.00000 0.00001 2.61785 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00000 0.00001 1.56335 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11313 -0.00001 -0.00005 0.00000 -0.00005 2.11308 A5 2.25540 0.00001 0.00004 0.00000 0.00004 2.25544 A6 1.78841 0.00000 -0.00001 0.00001 0.00000 1.78841 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95761 0.00001 0.00003 0.00001 0.00004 1.95765 A9 2.00891 0.00000 -0.00001 -0.00001 -0.00001 2.00890 A10 2.12277 0.00000 0.00001 0.00001 0.00001 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92895 0.00000 -0.00001 0.00000 -0.00002 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95450 0.00000 -0.00001 -0.00001 -0.00002 1.95448 A16 1.90057 0.00000 -0.00001 0.00000 -0.00001 1.90056 A17 1.86038 0.00000 -0.00002 0.00000 -0.00002 1.86036 A18 1.93137 0.00000 0.00001 0.00001 0.00002 1.93138 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89702 0.00000 0.00004 0.00000 0.00004 1.89706 A21 1.91351 0.00000 -0.00001 0.00000 -0.00002 1.91350 A22 1.92943 0.00000 0.00002 0.00001 0.00003 1.92946 A23 1.86966 0.00000 0.00001 0.00000 0.00001 1.86967 A24 1.91500 0.00000 -0.00002 0.00000 -0.00002 1.91498 A25 1.90812 0.00000 -0.00002 -0.00001 -0.00002 1.90810 A26 1.92754 0.00000 0.00001 0.00001 0.00002 1.92756 A27 1.94415 0.00000 0.00001 0.00000 0.00001 1.94415 A28 1.92664 0.00000 -0.00002 0.00002 0.00000 1.92664 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88489 A30 1.91480 0.00000 0.00003 -0.00001 0.00002 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92290 0.00000 -0.00001 0.00000 -0.00001 1.92289 A34 1.92525 0.00000 0.00002 0.00000 0.00002 1.92527 A35 1.92876 0.00000 0.00002 0.00000 0.00003 1.92879 A36 1.89866 0.00000 -0.00002 0.00000 -0.00002 1.89865 A37 1.89671 0.00000 -0.00001 0.00000 -0.00001 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00002 1.89081 A39 1.98481 -0.00001 -0.00002 0.00000 -0.00003 1.98478 A40 2.14640 0.00001 0.00006 0.00000 0.00006 2.14646 A41 2.15189 -0.00001 -0.00003 0.00000 -0.00003 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 -0.00001 -0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99296 0.00000 -0.00001 -0.00001 -0.00002 1.99294 A46 2.08177 0.00000 -0.00001 0.00000 -0.00002 2.08175 A47 2.20841 0.00001 0.00002 0.00001 0.00004 2.20845 A48 2.11334 0.00000 0.00001 0.00000 0.00001 2.11335 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00001 0.00000 0.00002 2.10031 A53 2.07644 0.00000 -0.00001 0.00000 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09917 0.00000 0.00002 0.00000 0.00001 2.09918 A56 2.09605 0.00000 -0.00001 0.00000 -0.00001 2.09604 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00001 2.09282 A59 2.09850 0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08786 0.00000 -0.00001 0.00000 -0.00001 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09956 0.00000 0.00001 0.00000 0.00001 2.09957 A63 2.10633 0.00000 0.00001 0.00000 0.00001 2.10634 A64 2.08527 0.00000 0.00001 0.00000 0.00001 2.08528 A65 2.09157 0.00000 -0.00002 0.00000 -0.00002 2.09154 A66 2.09926 0.00000 0.00000 -0.00001 0.00000 2.09926 A67 2.13976 -0.00001 -0.00001 0.00001 0.00000 2.13975 A68 2.04375 0.00000 0.00001 0.00000 0.00001 2.04376 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10128 A72 2.06887 0.00000 0.00000 0.00001 0.00000 2.06888 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 -0.00001 0.00000 2.13826 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10258 0.00000 0.00001 0.00000 0.00001 2.10259 A77 2.11862 0.00000 -0.00001 0.00000 -0.00001 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 -0.00001 0.00000 -0.00001 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00001 2.08329 A81 2.08377 0.00000 -0.00001 0.00000 -0.00002 2.08375 A82 2.05169 0.00001 0.00002 0.00000 0.00002 2.05171 A83 2.14769 0.00000 -0.00001 0.00000 0.00000 2.14768 A84 3.14160 -0.00001 -0.00007 0.00002 -0.00005 3.14155 A85 3.14182 0.00000 0.00004 0.00003 0.00006 3.14189 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12755 0.00000 0.00005 -0.00003 0.00002 3.12757 D3 0.00808 0.00000 -0.00001 -0.00001 -0.00003 0.00805 D4 -3.11309 0.00000 -0.00003 -0.00001 -0.00004 -3.11313 D5 1.26513 0.00000 -0.00003 -0.00001 -0.00003 1.26509 D6 -0.84828 0.00000 -0.00001 0.00000 -0.00002 -0.84829 D7 -2.94931 0.00000 -0.00005 -0.00002 -0.00006 -2.94938 D8 0.00504 0.00000 0.00002 0.00000 0.00002 0.00506 D9 3.08661 0.00000 0.00010 -0.00001 0.00010 3.08670 D10 -0.00605 0.00000 -0.00001 0.00000 -0.00001 -0.00606 D11 -3.14004 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0.00000 0.00005 -3.13628 D30 0.95321 0.00000 -0.00009 0.00001 -0.00008 0.95313 D31 3.07531 0.00000 -0.00008 0.00001 -0.00007 3.07524 D32 -1.09155 0.00000 -0.00009 0.00002 -0.00007 -1.09163 D33 3.07725 0.00000 -0.00011 0.00002 -0.00009 3.07716 D34 -1.08384 0.00000 -0.00010 0.00002 -0.00008 -1.08392 D35 1.03248 0.00000 -0.00011 0.00002 -0.00009 1.03240 D36 -1.11085 0.00000 -0.00006 0.00002 -0.00004 -1.11089 D37 1.01125 0.00000 -0.00005 0.00002 -0.00003 1.01122 D38 3.12757 0.00000 -0.00006 0.00002 -0.00003 3.12754 D39 -1.04243 0.00000 -0.00006 -0.00002 -0.00008 -1.04251 D40 1.08933 0.00000 -0.00003 -0.00001 -0.00004 1.08929 D41 -3.13069 0.00000 -0.00005 -0.00001 -0.00007 -3.13076 D42 3.12823 0.00000 -0.00004 -0.00002 -0.00006 3.12817 D43 -1.02319 0.00000 -0.00001 -0.00001 -0.00003 -1.02321 D44 1.03997 0.00000 -0.00004 -0.00001 -0.00005 1.03992 D45 1.02363 0.00000 -0.00002 -0.00001 -0.00003 1.02360 D46 -3.12779 0.00000 0.00001 0.00000 0.00001 -3.12778 D47 -1.06463 0.00000 -0.00002 0.00000 -0.00002 -1.06465 D48 -0.02872 0.00000 0.00001 -0.00003 -0.00002 -0.02875 D49 -3.13850 0.00000 0.00004 -0.00001 0.00002 -3.13848 D50 2.04352 0.00000 0.00000 -0.00004 -0.00005 2.04347 D51 -1.06626 0.00000 0.00002 -0.00002 0.00000 -1.06626 D52 -2.13096 0.00000 -0.00003 -0.00005 -0.00008 -2.13104 D53 1.04244 0.00000 0.00000 -0.00003 -0.00003 1.04242 D54 1.00697 0.00000 0.00015 0.00000 0.00015 1.00713 D55 3.10343 0.00000 0.00014 0.00000 0.00014 3.10357 D56 -1.08930 0.00000 0.00015 0.00000 0.00015 -1.08915 D57 -1.13161 0.00000 0.00015 -0.00002 0.00013 -1.13148 D58 0.96484 0.00000 0.00013 -0.00002 0.00012 0.96496 D59 3.05530 0.00000 0.00015 -0.00002 0.00013 3.05543 D60 3.08495 0.00000 0.00014 -0.00001 0.00013 3.08508 D61 -1.10177 0.00000 0.00013 -0.00001 0.00011 -1.10166 D62 0.98868 0.00000 0.00014 -0.00001 0.00013 0.98881 D63 2.36976 0.00000 -0.00006 0.00008 0.00002 2.36978 D64 -0.78751 0.00000 -0.00001 0.00004 0.00003 -0.78748 D65 -1.76448 0.00000 -0.00004 0.00008 0.00005 -1.76444 D66 1.36144 0.00000 0.00001 0.00005 0.00006 1.36150 D67 0.30970 0.00000 -0.00003 0.00008 0.00005 0.30975 D68 -2.84757 0.00000 0.00003 0.00004 0.00006 -2.84750 D69 -0.01468 0.00000 0.00002 0.00002 0.00004 -0.01464 D70 3.13767 0.00000 -0.00005 0.00000 -0.00005 3.13763 D71 3.10443 0.00000 0.00004 0.00001 0.00005 3.10448 D72 -0.02640 0.00000 -0.00003 -0.00001 -0.00003 -0.02644 D73 2.83191 0.00000 0.00002 -0.00004 -0.00002 2.83189 D74 -0.30749 0.00000 0.00006 -0.00005 0.00001 -0.30748 D75 -0.32094 0.00000 0.00009 -0.00003 0.00007 -0.32087 D76 2.82285 0.00000 0.00013 -0.00003 0.00010 2.82295 D77 3.13258 0.00000 0.00005 0.00002 0.00006 3.13265 D78 -0.02758 0.00000 0.00011 0.00000 0.00010 -0.02748 D79 -0.01119 0.00000 0.00001 0.00002 0.00003 -0.01116 D80 3.11183 0.00000 0.00007 0.00000 0.00007 3.11190 D81 -3.13619 0.00000 -0.00008 0.00001 -0.00007 -3.13626 D82 -0.00120 0.00000 -0.00001 -0.00001 -0.00003 -0.00123 D83 0.00755 0.00000 -0.00004 0.00000 -0.00004 0.00751 D84 -3.14065 0.00000 0.00002 -0.00002 0.00000 -3.14064 D85 0.00727 0.00000 0.00001 -0.00003 -0.00001 0.00725 D86 3.13914 0.00000 0.00008 -0.00002 0.00006 3.13920 D87 -3.11601 0.00000 -0.00005 -0.00001 -0.00005 -3.11606 D88 0.01586 0.00000 0.00002 0.00000 0.00002 0.01589 D89 3.13788 0.00000 0.00006 0.00000 0.00006 3.13795 D90 0.00038 0.00000 0.00000 0.00001 0.00000 0.00038 D91 0.00599 0.00000 -0.00001 -0.00001 -0.00001 0.00598 D92 -3.13151 0.00000 -0.00007 0.00000 -0.00007 -3.13158 D93 -3.14146 0.00000 -0.00009 0.00002 -0.00007 -3.14153 D94 0.00330 0.00000 -0.00008 0.00001 -0.00007 0.00323 D95 -0.00396 0.00000 -0.00003 0.00001 -0.00001 -0.00397 D96 3.14080 0.00000 -0.00002 0.00001 -0.00001 3.14079 D97 -0.00006 0.00000 0.00005 -0.00002 0.00003 -0.00003 D98 -3.13503 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13835 0.00000 0.00004 -0.00001 0.00003 3.13838 D100 0.00338 0.00000 -0.00003 0.00001 -0.00001 0.00337 D101 -3.10967 0.00000 -0.00002 0.00001 -0.00002 -3.10968 D102 0.02726 0.00000 -0.00001 0.00001 0.00000 0.02726 D103 0.00182 0.00000 -0.00005 -0.00001 -0.00006 0.00176 D104 3.13874 0.00000 -0.00004 -0.00001 -0.00004 3.13870 D105 -0.02207 0.00000 -0.00003 -0.00001 -0.00004 -0.02211 D106 3.10874 0.00000 0.00003 0.00000 0.00003 3.10877 D107 -3.13279 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00199 0.00000 0.00005 0.00002 0.00008 -0.00191 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00226 0.00000 -0.00002 -0.00001 -0.00002 0.00224 D112 -3.13736 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14045 0.00000 0.00004 0.00001 0.00004 -3.14041 D114 0.00063 0.00000 0.00003 0.00000 0.00003 0.00066 D115 -0.00084 0.00000 0.00002 0.00001 0.00003 -0.00081 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13172 0.00000 0.00003 0.00000 0.00003 3.13175 D122 0.00073 0.00000 -0.00003 -0.00002 -0.00004 0.00069 D123 -0.00877 0.00000 0.00004 0.00000 0.00004 -0.00873 D124 -3.13976 0.00000 -0.00002 -0.00002 -0.00004 -3.13980 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000876 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-5.996996D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992946 7.927751 6.677427 2 9 0 -2.006644 10.812433 2.835592 3 9 0 2.412540 9.468944 0.000312 4 8 0 1.072991 8.393400 4.471691 5 7 0 1.117162 11.170055 5.084203 6 7 0 2.152221 10.906940 5.913845 7 7 0 2.698869 12.551805 4.461675 8 7 0 -0.511463 7.358205 6.486331 9 7 0 3.789897 4.281618 11.978324 10 6 0 3.071533 11.760072 5.502043 11 6 0 1.463213 12.146013 4.227177 12 6 0 -0.104837 10.396238 5.145468 13 6 0 -0.064426 9.169058 4.193668 14 6 0 -1.365225 8.319617 4.372355 15 6 0 -1.373960 7.104442 3.433687 16 6 0 -1.499481 7.859433 5.800531 17 6 0 -2.209332 7.235588 8.040647 18 6 0 -0.891024 7.007004 7.765411 19 6 0 2.997859 4.743984 11.268262 20 6 0 0.109605 6.428782 8.681415 21 6 0 -0.108431 6.398230 10.064256 22 6 0 0.832820 5.843359 10.916346 23 6 0 2.017471 5.315902 10.389524 24 6 0 2.251190 5.348625 9.010420 25 6 0 1.300485 5.902348 8.167289 26 6 0 0.062705 9.652312 2.751568 27 6 0 1.188263 9.325230 1.997457 28 6 0 1.313674 9.799336 0.701862 29 6 0 0.353469 10.599931 0.105932 30 6 0 -0.775100 10.932389 0.846877 31 6 0 -0.898899 10.457699 2.141351 32 1 0 4.042865 11.817508 5.972617 33 1 0 0.793186 12.525512 3.469237 34 1 0 0.904164 7.946068 5.320598 35 1 0 -2.219741 8.957308 4.136049 36 1 0 -2.757883 7.021946 8.945841 37 1 0 -1.011583 6.825335 10.485930 38 1 0 0.658244 5.825200 11.985901 39 1 0 3.169851 4.940076 8.605246 40 1 0 1.475251 5.923969 7.098126 41 1 0 1.961463 8.705115 2.430530 42 1 0 0.486041 10.953363 -0.909328 43 1 0 -1.558339 11.555679 0.432431 44 1 0 -0.946300 11.045139 4.901020 45 1 0 -0.209988 10.061588 6.177809 46 1 0 -0.494915 6.482333 3.614809 47 1 0 -2.270679 6.503256 3.600076 48 1 0 -1.365198 7.426869 2.390120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904475 0.000000 3 F 8.728025 5.419683 0.000000 4 O 4.649080 4.244136 4.790033 0.000000 5 N 5.472101 3.865529 5.515227 2.843755 0.000000 6 N 5.994278 5.175010 6.091426 3.092318 1.352361 7 N 7.660822 5.273653 5.430449 4.464965 2.190564 8 N 2.553167 5.243581 7.421148 2.764217 4.375909 9 N 9.348838 12.642823 13.125480 8.979859 10.105592 10 C 7.269534 5.813421 5.996047 4.048491 2.083813 11 C 6.607179 3.969238 5.092574 3.780763 1.344150 12 C 4.096523 3.020863 5.802559 2.419218 1.447698 13 C 4.035608 2.883966 4.879500 1.404514 2.488613 14 C 2.848928 2.997864 5.891283 2.441354 3.846293 15 C 3.717634 3.808832 5.631742 2.954054 5.045702 16 C 1.733221 4.215244 7.178925 2.944239 4.280206 17 C 1.717996 6.318821 9.539212 4.985140 5.940215 18 C 2.539598 6.326848 8.790418 4.077750 5.343471 19 C 8.191574 11.531741 12.232519 7.950895 9.114494 20 C 3.986063 7.607138 9.481963 4.744429 6.036122 21 C 4.704304 8.679976 10.819776 6.054193 7.005236 22 C 6.078619 9.902163 11.610348 6.934982 7.903697 23 C 6.760599 10.171885 11.195515 6.736749 7.951610 24 C 6.292513 9.279593 9.908839 5.590963 7.112682 25 C 4.975490 7.966996 8.980912 4.462571 6.106371 26 C 5.265309 2.373846 3.622811 2.358890 2.976006 27 C 6.429431 3.622385 2.346933 2.646399 3.596726 28 C 7.599815 4.074762 1.344930 4.030657 4.595912 29 C 7.843698 3.614739 2.351608 4.944325 5.068674 30 C 6.924016 2.342238 3.608240 4.795955 4.646727 31 C 5.600148 1.354587 4.065380 3.685128 3.637627 32 H 8.070292 6.888226 6.621339 4.774667 3.125414 33 H 6.765108 3.342932 4.898812 4.261169 2.133152 34 H 4.126595 4.781642 5.735834 0.974296 3.239652 35 H 2.848936 2.275540 6.230900 3.357489 4.114629 36 H 2.453862 7.229612 10.618077 6.047686 6.865496 37 H 4.432360 8.684167 11.342903 6.555558 7.251676 38 H 6.777301 10.756499 12.649457 7.951793 8.741368 39 H 7.114967 9.724689 9.753412 5.780012 7.444724 40 H 4.914969 7.361376 7.989012 3.627404 5.630767 41 H 6.571651 4.511179 2.587057 2.247862 3.718973 42 H 8.877868 4.500863 2.596603 5.987761 6.030563 43 H 7.363419 2.555108 4.506559 5.765374 5.380149 44 H 4.130677 2.333340 6.146799 3.360593 2.075340 45 H 3.542278 3.868095 6.737236 2.709193 2.045972 46 H 4.208209 4.652125 5.517040 2.616247 5.170363 47 H 3.467123 4.384422 6.609550 3.938589 5.954756 48 H 4.613182 3.474470 4.914525 3.348415 5.237522 6 7 8 9 10 6 N 0.000000 7 N 2.261239 0.000000 8 N 4.473977 6.432646 0.000000 9 N 9.129884 11.228818 7.624243 0.000000 10 C 1.320058 1.359443 5.760479 9.918949 0.000000 11 C 2.203380 1.321553 5.650330 11.284611 2.088284 12 C 2.438346 3.602056 3.345579 9.962201 3.475129 13 C 3.300419 4.376140 2.955560 9.967134 4.273107 14 C 4.630643 5.868241 2.474291 10.036508 5.726932 15 C 5.748402 6.878841 3.182284 10.375191 6.761316 16 C 4.757632 6.437160 1.302970 8.885011 6.016498 17 C 6.084838 8.072276 2.305145 7.760283 7.402905 18 C 5.281963 7.385582 1.379658 6.862026 6.589109 19 C 8.207735 10.362485 6.482003 1.159869 9.081862 20 C 5.646735 7.874129 2.463320 5.387437 6.877796 21 C 6.531839 8.782730 3.726331 4.831218 7.724980 22 C 7.239177 9.494639 4.871026 3.508723 8.326705 23 C 7.163070 9.378806 5.079511 2.595289 8.156338 24 C 6.363445 8.530962 4.247551 3.509214 7.354477 25 C 5.554224 7.739660 2.868501 4.831969 6.674810 26 C 3.992514 4.275616 4.420525 11.307933 4.589206 27 C 4.332333 4.331868 5.187315 11.481473 4.664470 28 C 5.393952 4.861177 6.538373 12.795917 5.475061 29 C 6.087826 5.318196 7.208772 13.881060 6.152383 30 C 5.851839 5.268561 6.681896 13.747038 6.095262 31 C 4.872664 4.765827 5.351244 12.525766 5.362346 32 H 2.099315 2.151386 6.394621 9.639613 1.080844 33 H 3.231541 2.148779 6.124216 12.220746 3.147867 34 H 3.267469 5.017124 1.925750 8.129020 4.390563 35 H 5.106434 6.100751 3.316500 10.930650 6.141580 36 H 6.956673 8.970130 3.347935 7.718729 8.263878 37 H 6.897326 9.102283 4.065817 5.634887 8.115578 38 H 8.057662 10.296861 5.827829 3.491412 9.115212 39 H 6.624400 8.679253 4.887660 3.492232 7.493456 40 H 5.166315 7.237149 2.525541 5.645462 6.257451 41 H 4.125276 4.412068 4.937514 10.680397 4.472048 42 H 7.023817 6.024890 8.283474 14.883522 6.959973 43 H 6.650941 5.945662 7.440729 14.656850 6.868658 44 H 3.262782 3.968668 4.036803 10.874972 4.124966 45 H 2.522761 4.196158 2.737581 9.113347 3.756313 46 H 5.645355 6.910566 3.002176 9.651484 6.643473 47 H 6.656425 7.875513 3.486581 10.576450 7.732453 48 H 6.074518 6.860973 4.184796 11.331428 6.938681 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346202 1.553553 0.000000 14 C 4.760509 2.549242 1.563828 0.000000 15 C 5.839231 3.921325 2.560291 1.535521 0.000000 16 C 5.443139 2.968083 2.521211 1.506479 2.487512 17 C 7.220970 4.775004 4.810216 3.917141 4.683922 18 C 6.668654 4.355353 4.256183 3.668875 4.359651 19 C 10.330637 8.891755 8.888687 8.909275 9.277129 20 C 7.372871 5.318798 5.261109 4.931366 5.495100 21 C 8.341377 6.338656 6.491782 6.137507 6.787102 22 C 9.212265 7.410192 7.553789 7.333967 7.902556 23 C 9.215864 7.603560 7.587473 7.528032 7.942566 24 C 8.348941 6.779905 6.569542 6.589150 6.879284 25 C 7.384736 5.594764 5.322034 5.229792 5.568184 26 C 3.218291 2.512420 1.526220 2.538111 3.003486 27 C 3.606115 3.567791 2.533172 3.629284 3.682342 28 C 4.237582 4.702563 3.806457 4.778974 4.684944 29 C 4.539446 5.064431 4.351049 5.133821 5.126052 30 C 4.231945 4.383445 3.849078 4.427620 4.658690 31 C 3.575003 3.107898 2.562995 3.125098 3.624935 32 H 3.131945 4.461795 5.200845 6.636529 7.615848 33 H 1.080476 2.854821 3.539221 4.812890 5.838304 34 H 4.375803 2.655577 1.924537 2.487736 3.075486 35 H 4.872401 2.749957 2.166458 1.092103 2.154477 36 H 8.144907 5.733004 5.869238 4.953808 5.683827 37 H 8.579407 6.487994 6.781055 6.303470 7.067061 38 H 10.039843 8.262458 8.510143 8.263330 8.882943 39 H 8.602653 7.243159 6.914250 7.064387 7.216350 40 H 6.852469 5.129399 4.619208 4.608390 4.789534 41 H 3.913563 3.807936 2.725459 3.871194 3.833213 42 H 5.362925 6.109016 5.433905 6.185465 6.093897 43 H 4.886550 5.066527 4.698366 5.102195 5.371690 44 H 2.733449 1.090362 2.190372 2.807749 4.226707 45 H 3.308987 1.090310 2.180508 2.762010 4.198779 46 H 6.023830 4.220631 2.781886 2.169545 1.092037 47 H 6.795286 4.715338 3.510898 2.171504 1.092344 48 H 5.800432 4.242358 2.824892 2.173995 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431294 0.000000 18 C 2.226569 1.365994 0.000000 19 C 7.734868 6.613655 5.702161 0.000000 20 C 3.596584 2.537517 1.474674 4.227568 0.000000 21 C 4.716937 3.034790 2.503547 3.719570 1.400259 22 C 5.972918 4.411648 3.775460 2.453542 2.420884 23 C 6.316436 5.202719 4.266749 1.435420 2.792148 24 C 5.538509 4.939367 3.764808 2.453764 2.421027 25 C 4.155904 3.756645 2.486862 3.720070 1.399876 26 C 3.866653 6.243161 5.748554 10.258698 6.749550 27 C 4.882202 7.240884 6.554914 10.498108 7.363980 28 C 6.137873 8.534760 7.908953 11.833929 8.745494 29 C 6.585758 8.991466 8.551346 12.879539 9.539228 30 C 5.874220 8.214236 7.955388 12.693969 9.079931 31 C 4.527834 6.848425 6.598288 11.451278 7.747366 32 H 6.812750 8.022513 7.120276 8.897788 7.200450 33 H 5.697679 7.608955 7.193581 11.235549 8.050105 34 H 2.452620 4.194914 3.175162 7.071889 3.772077 35 H 2.120048 4.267354 4.329139 9.789991 5.699092 36 H 3.489690 1.079781 2.208800 6.611454 2.940111 37 H 4.822900 2.753601 2.729242 4.584724 2.161155 38 H 6.859496 5.077127 4.648594 2.675413 3.403666 39 H 6.179946 5.875692 4.633381 2.675759 3.403990 40 H 3.778730 4.023039 2.686539 4.593553 2.150959 41 H 4.904101 7.143420 6.283408 9.740133 6.905406 42 H 7.650941 10.059271 9.629182 13.898177 10.611121 43 H 6.517837 8.773365 8.654961 13.585779 9.854585 44 H 3.356166 5.095605 4.951194 9.787887 6.059462 45 H 2.579654 3.931134 3.509241 8.029938 4.423512 46 H 2.771811 4.805690 4.202342 8.590499 5.102823 47 H 2.697399 4.500971 4.416698 9.468558 5.611711 48 H 3.440355 5.716433 5.412474 10.249661 6.538471 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399696 0.000000 24 C 2.789275 2.426745 1.399152 0.000000 25 C 2.414421 2.789176 2.407554 1.386117 0.000000 26 C 8.005857 9.042389 8.997996 7.904708 6.702564 27 C 8.678825 9.581041 9.337510 8.131719 7.056596 28 C 10.062024 10.964336 10.698005 9.472059 8.421359 29 C 10.818312 11.820314 11.680845 10.510351 9.378146 30 C 10.293839 11.396396 11.419522 10.343127 9.121283 31 C 8.937369 10.064369 10.147692 9.121941 7.867683 32 H 7.958854 8.392575 8.116783 7.367822 6.879415 33 H 9.047142 10.005607 10.068154 9.183583 8.136052 34 H 5.091507 5.978200 5.818182 4.709137 3.526686 35 H 6.793391 8.061466 8.385688 7.534674 6.162441 36 H 2.942698 4.262054 5.272458 5.281571 4.281354 37 H 1.084394 2.133391 3.385683 3.873434 3.402008 38 H 2.146828 1.083861 2.157614 3.408532 3.873012 39 H 3.873249 3.408639 2.157052 1.083981 2.147627 40 H 3.395718 3.872728 3.390730 2.142421 1.083569 41 H 8.238929 9.026215 8.650751 7.392220 6.418941 42 H 11.896310 12.887163 12.719682 11.529538 10.419264 43 H 11.021506 12.176236 12.282710 11.252641 9.998053 44 H 6.996771 8.149106 8.469462 7.717603 6.493448 45 H 5.341814 6.429201 6.724704 6.024375 4.851683 46 H 6.461564 7.448732 7.319113 6.159464 4.927973 47 H 6.817035 7.974646 8.117552 7.145088 5.828699 48 H 7.844102 8.946246 8.938070 7.824687 6.542608 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405792 1.385305 0.000000 29 C 2.825229 2.428912 1.384948 0.000000 30 C 2.443023 2.785963 2.380718 1.390395 0.000000 31 C 1.394882 2.378957 2.720488 2.394074 1.384312 32 H 5.559218 5.492002 6.269159 7.036485 7.090094 33 H 3.050235 3.544577 3.919351 3.900390 3.445916 34 H 3.196754 3.609164 4.993498 5.876989 5.634911 35 H 2.758509 4.040227 4.998767 5.055835 4.099583 36 H 7.296818 8.316082 9.604929 10.031276 9.209571 37 H 8.304592 9.118276 10.487110 11.129030 10.480227 38 H 10.013708 10.597176 11.981355 12.807210 12.337573 39 H 8.131732 8.174297 9.461568 10.592653 10.567059 40 H 5.898168 6.137407 7.480425 8.486094 8.320244 41 H 2.146050 1.081634 2.145983 3.402900 3.867490 42 H 3.908210 3.404898 2.147717 1.083163 2.162215 43 H 3.410131 3.868855 3.377247 2.162191 1.083384 44 H 2.752854 3.993135 4.928736 4.988034 4.059322 45 H 3.461358 4.469079 5.690019 6.121682 5.431066 46 H 3.332400 3.678448 4.770614 5.476001 5.248137 47 H 4.010137 4.743017 5.666690 5.989821 5.425319 48 H 2.668735 3.205951 3.956662 4.270791 3.875369 31 32 33 34 35 31 C 0.000000 32 H 6.399117 0.000000 33 H 2.983669 4.162763 0.000000 34 H 4.434742 5.026393 4.940766 0.000000 35 H 2.823936 7.125585 4.717462 3.490637 0.000000 36 H 7.846101 8.836722 8.537712 5.235167 5.212420 37 H 9.101580 8.416604 9.218632 5.621991 6.806317 38 H 10.990901 9.139092 10.837249 6.998916 8.928218 39 H 9.422358 7.415656 9.463930 4.995822 8.072148 40 H 7.124669 6.526347 7.564021 2.752204 5.623879 41 H 3.367023 5.154183 4.127859 3.169626 4.522705 42 H 3.386796 7.794800 4.662384 6.930413 6.063111 43 H 2.135610 7.882620 3.961369 6.556477 4.572283 44 H 2.821897 5.161070 2.695796 3.633801 2.562395 45 H 4.113939 4.605661 3.796531 2.539994 3.070395 46 H 4.258852 7.390182 6.180648 2.647575 3.061408 47 H 4.432526 8.586679 6.758103 3.888641 2.512416 48 H 3.076565 7.833207 5.640858 3.742629 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336684 0.000000 38 H 4.726953 2.457337 0.000000 39 H 6.291917 4.957375 4.303538 0.000000 40 H 4.747528 4.298141 4.956571 2.472069 0.000000 41 H 8.219158 8.789883 10.064661 7.332314 5.455055 42 H 11.095199 12.212100 13.878568 11.571066 9.507505 43 H 9.719660 11.124205 13.085653 11.528959 9.238524 44 H 5.985691 7.000159 8.945271 8.242317 6.075983 45 H 4.836651 5.447549 7.241183 6.598912 4.561458 46 H 5.816537 6.899050 8.475658 6.380715 4.040646 47 H 5.392922 7.007427 8.908446 7.556098 5.157898 48 H 6.714239 8.125824 9.936733 8.085703 5.700191 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950467 2.518451 0.000000 44 H 4.475949 5.984995 4.539111 0.000000 45 H 4.538427 7.176854 6.087671 1.771926 0.000000 46 H 3.518106 6.435852 6.082536 4.762067 4.411487 47 H 4.911929 6.909246 6.005696 4.906642 4.853131 48 H 3.564017 5.172002 4.573503 4.424022 4.756347 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774656 1.771144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318991 0.0729720 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4707207977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282643329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000150 -0.000016 0.000021 Rot= 1.000000 0.000000 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3645 3466. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2263 2154. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002580 0.000002879 0.000003871 2 9 -0.000000327 0.000002701 0.000002040 3 9 -0.000000529 -0.000001014 -0.000001157 4 8 0.000000483 -0.000000515 -0.000002864 5 7 0.000000438 0.000000778 -0.000001110 6 7 0.000002524 -0.000002998 0.000003046 7 7 0.000001941 -0.000002454 0.000001167 8 7 0.000002487 -0.000002460 0.000002906 9 7 -0.000001425 -0.000001186 -0.000002276 10 6 0.000002059 0.000000959 -0.000005022 11 6 0.000004394 -0.000000275 0.000001320 12 6 0.000000838 -0.000000977 0.000000383 13 6 -0.000001516 0.000003124 -0.000000090 14 6 -0.000000479 0.000000964 -0.000004045 15 6 -0.000001222 0.000001970 0.000001283 16 6 0.000002706 -0.000001593 0.000004294 17 6 -0.000000348 0.000000000 0.000000941 18 6 0.000001006 0.000004977 -0.000005807 19 6 0.000003436 -0.000006883 -0.000000265 20 6 -0.000000075 -0.000001514 0.000000413 21 6 0.000001193 0.000001612 -0.000000920 22 6 -0.000001528 -0.000001701 0.000000162 23 6 -0.000001844 0.000000387 -0.000000961 24 6 0.000000599 -0.000000986 -0.000002416 25 6 -0.000003488 -0.000001414 -0.000001427 26 6 0.000001997 -0.000001331 0.000002205 27 6 -0.000000114 -0.000000552 -0.000002543 28 6 -0.000006146 0.000001855 0.000001436 29 6 0.000001884 -0.000000316 0.000000575 30 6 0.000001595 0.000001880 -0.000001854 31 6 -0.000002870 0.000000177 0.000001530 32 1 0.000000880 -0.000002528 -0.000001223 33 1 0.000001918 0.000000208 0.000000589 34 1 -0.000001463 -0.000001869 0.000002495 35 1 -0.000001460 0.000002059 0.000000575 36 1 0.000000858 0.000001304 0.000001083 37 1 0.000000710 0.000000158 -0.000000192 38 1 0.000001198 -0.000001193 -0.000000621 39 1 -0.000000815 -0.000002248 -0.000001591 40 1 -0.000000985 -0.000000142 -0.000000928 41 1 -0.000000811 -0.000000628 -0.000000470 42 1 -0.000001477 0.000000621 0.000001238 43 1 -0.000000332 0.000002096 0.000001342 44 1 0.000001400 0.000000740 -0.000000022 45 1 0.000001221 0.000000485 0.000001327 46 1 -0.000001949 0.000000765 0.000000015 47 1 -0.000002267 0.000002044 0.000001166 48 1 -0.000001714 0.000002037 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006883 RMS 0.000001993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005151 RMS 0.000001038 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= -5.52D-09 DEPred=-6.00D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 6.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00001 0.00097 0.00209 0.00276 0.00386 Eigenvalues --- 0.00526 0.00657 0.00805 0.00840 0.00950 Eigenvalues --- 0.01404 0.01576 0.01723 0.01803 0.01831 Eigenvalues --- 0.01904 0.01907 0.02035 0.02090 0.02133 Eigenvalues --- 0.02155 0.02181 0.02197 0.02260 0.02270 Eigenvalues --- 0.02346 0.02385 0.02468 0.02512 0.02675 Eigenvalues --- 0.02852 0.03252 0.03514 0.03935 0.04144 Eigenvalues --- 0.04328 0.04715 0.04814 0.05047 0.05284 Eigenvalues --- 0.05497 0.05641 0.05675 0.06400 0.06543 Eigenvalues --- 0.07271 0.07892 0.08681 0.08799 0.09863 Eigenvalues --- 0.11829 0.12113 0.12689 0.13088 0.13580 Eigenvalues --- 0.14005 0.14509 0.14866 0.14999 0.15381 Eigenvalues --- 0.15642 0.15832 0.15874 0.15983 0.16093 Eigenvalues --- 0.16803 0.17621 0.18239 0.19087 0.19289 Eigenvalues --- 0.20741 0.20962 0.21443 0.22085 0.22299 Eigenvalues --- 0.22505 0.22669 0.22998 0.23413 0.23648 Eigenvalues --- 0.23778 0.24615 0.25584 0.26032 0.26417 Eigenvalues --- 0.27163 0.28136 0.28914 0.29276 0.30399 Eigenvalues --- 0.30473 0.31519 0.31818 0.33489 0.33758 Eigenvalues --- 0.34091 0.34261 0.34527 0.34641 0.34785 Eigenvalues --- 0.35066 0.35259 0.35458 0.35530 0.35578 Eigenvalues --- 0.35671 0.35767 0.35900 0.36111 0.36402 Eigenvalues --- 0.37091 0.37270 0.38261 0.38909 0.39326 Eigenvalues --- 0.40785 0.41192 0.42538 0.43541 0.43692 Eigenvalues --- 0.43913 0.44822 0.45646 0.45873 0.46584 Eigenvalues --- 0.47498 0.47752 0.48586 0.49782 0.50013 Eigenvalues --- 0.50536 0.51912 0.52738 0.54430 0.59357 Eigenvalues --- 0.59894 0.63844 1.26056 Eigenvalue 1 is 1.13D-05 Eigenvector: D13 D106 D18 D19 D51 1 -0.26435 0.22974 0.20337 0.19811 -0.17104 D101 D105 D17 D9 D91 1 -0.16648 0.16414 0.16288 0.16156 -0.15997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-5.08559814D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10891 0.01675 0.36905 0.46906 0.03622 Iteration 1 RMS(Cart)= 0.00016647 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 3.27531 0.00000 0.00001 -0.00001 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00001 0.00001 3.24655 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 -0.00002 -0.00001 2.65414 R6 1.84115 0.00000 0.00001 -0.00001 0.00000 1.84115 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00002 0.00002 2.54009 R9 2.73575 0.00000 0.00000 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 -0.00001 -0.00001 2.49454 R11 2.56897 0.00000 -0.00001 -0.00002 -0.00003 2.56895 R12 2.49737 0.00000 0.00000 0.00001 0.00000 2.49738 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60718 -0.00001 -0.00001 -0.00001 -0.00002 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95521 0.00000 0.00000 -0.00003 -0.00003 2.95518 R22 2.88414 0.00000 -0.00001 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00002 0.00002 2.06380 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00001 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71255 0.00000 0.00001 0.00000 0.00001 2.71256 R33 2.64611 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 -0.00002 -0.00002 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 -0.00001 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00001 0.00000 2.04820 R39 2.64401 0.00000 0.00000 -0.00002 -0.00001 2.64400 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00001 -0.00002 -0.00001 2.63593 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 -0.00001 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00000 0.00001 0.00001 1.56335 A2 1.86054 0.00000 0.00000 0.00001 0.00001 1.86055 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 -0.00002 -0.00002 2.11306 A5 2.25544 0.00000 0.00000 0.00002 0.00002 2.25546 A6 1.78841 0.00000 -0.00001 0.00002 0.00001 1.78842 A7 1.78573 0.00000 0.00000 0.00003 0.00003 1.78575 A8 1.95765 0.00000 -0.00001 0.00002 0.00001 1.95766 A9 2.00890 0.00000 0.00000 -0.00002 -0.00001 2.00889 A10 2.12278 0.00000 -0.00001 0.00001 0.00000 2.12279 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15149 A12 1.92893 0.00000 0.00000 -0.00002 -0.00002 1.92891 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00002 0.00002 2.20988 A15 1.95448 0.00000 0.00001 0.00003 0.00004 1.95452 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 -0.00004 -0.00004 1.86032 A18 1.93138 0.00000 -0.00001 0.00001 0.00000 1.93138 A19 1.91787 0.00000 0.00001 -0.00001 0.00000 1.91786 A20 1.89706 0.00000 0.00000 0.00002 0.00002 1.89708 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92946 0.00000 -0.00001 0.00004 0.00003 1.92949 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86968 A24 1.91498 0.00000 0.00000 -0.00007 -0.00007 1.91491 A25 1.90810 0.00000 0.00001 0.00001 0.00001 1.90811 A26 1.92756 0.00000 -0.00001 0.00003 0.00002 1.92758 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94416 A28 1.92664 0.00000 -0.00002 -0.00002 -0.00004 1.92660 A29 1.88489 0.00000 0.00001 0.00002 0.00003 1.88491 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90220 0.00000 0.00000 -0.00001 -0.00001 1.90219 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 -0.00001 1.92526 A35 1.92879 0.00000 -0.00001 0.00002 0.00002 1.92880 A36 1.89865 0.00000 0.00000 -0.00001 -0.00001 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 -0.00001 0.00000 1.89080 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15186 0.00000 0.00000 0.00002 0.00001 2.15187 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00001 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00000 -0.00001 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08793 0.00000 0.00000 0.00001 0.00001 2.08793 A55 2.09918 0.00000 0.00000 -0.00001 -0.00001 2.09917 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09282 0.00000 0.00000 0.00003 0.00003 2.09286 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0.00001 0.00005 0.00006 0.00182 D104 3.13870 0.00000 0.00001 -0.00003 -0.00002 3.13868 D105 -0.02211 0.00000 0.00001 -0.00010 -0.00009 -0.02220 D106 3.10877 0.00000 0.00000 -0.00014 -0.00014 3.10863 D107 -3.13279 0.00000 0.00000 -0.00005 -0.00005 -3.13285 D108 -0.00191 0.00000 -0.00002 -0.00009 -0.00011 -0.00202 D109 3.13915 0.00000 0.00000 -0.00005 -0.00005 3.13909 D110 -0.00045 0.00000 0.00000 -0.00001 0.00000 -0.00046 D111 0.00224 0.00000 0.00001 0.00003 0.00003 0.00227 D112 -3.13736 0.00000 0.00001 0.00007 0.00008 -3.13728 D113 -3.14041 0.00000 -0.00001 0.00004 0.00004 -3.14037 D114 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00064 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14025 0.00000 0.00000 -0.00006 -0.00006 3.14019 D117 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D118 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D119 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14034 D120 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D121 3.13175 0.00000 0.00000 0.00004 0.00004 3.13179 D122 0.00069 0.00000 0.00001 0.00008 0.00009 0.00078 D123 -0.00873 0.00000 0.00000 0.00003 0.00003 -0.00870 D124 -3.13980 0.00000 0.00001 0.00007 0.00008 -3.13971 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000654 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-6.392445D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927845 6.677413 2 9 0 -2.006635 10.812364 2.835619 3 9 0 2.412528 9.469031 0.000235 4 8 0 1.072983 8.393294 4.471567 5 7 0 1.117061 11.169929 5.084288 6 7 0 2.152046 10.906780 5.914016 7 7 0 2.698849 12.551670 4.461969 8 7 0 -0.511460 7.358172 6.486271 9 7 0 3.789866 4.281655 11.978348 10 6 0 3.071431 11.759868 5.502296 11 6 0 1.463208 12.145916 4.227319 12 6 0 -0.104923 10.396068 5.145401 13 6 0 -0.064446 9.168930 4.193557 14 6 0 -1.365243 8.319513 4.372260 15 6 0 -1.373977 7.104300 3.433648 16 6 0 -1.499467 7.859405 5.800467 17 6 0 -2.209265 7.235783 8.040677 18 6 0 -0.890982 7.007093 7.765387 19 6 0 2.997862 4.744020 11.268247 20 6 0 0.109642 6.428877 8.681389 21 6 0 -0.108324 6.398446 10.064240 22 6 0 0.832915 5.843535 10.916319 23 6 0 2.017517 5.315987 10.389488 24 6 0 2.251196 5.348660 9.010384 25 6 0 1.300479 5.902382 8.167256 26 6 0 0.062677 9.652221 2.751488 27 6 0 1.188209 9.325138 1.997336 28 6 0 1.313655 9.799384 0.701796 29 6 0 0.353512 10.600120 0.105958 30 6 0 -0.775037 10.932562 0.846943 31 6 0 -0.898897 10.457690 2.141345 32 1 0 4.042718 11.817272 5.972962 33 1 0 0.793219 12.525515 3.469383 34 1 0 0.904183 7.945966 5.320481 35 1 0 -2.219777 8.957189 4.135927 36 1 0 -2.757791 7.022248 8.945913 37 1 0 -1.011407 6.825678 10.485932 38 1 0 0.658399 5.825494 11.985888 39 1 0 3.169821 4.940053 8.605187 40 1 0 1.475222 5.923975 7.098087 41 1 0 1.961403 8.704976 2.430357 42 1 0 0.486132 10.953707 -0.909239 43 1 0 -1.558218 11.555974 0.432570 44 1 0 -0.946376 11.044971 4.900926 45 1 0 -0.210115 10.061370 6.177726 46 1 0 -0.494911 6.482220 3.614765 47 1 0 -2.270674 6.503096 3.600107 48 1 0 -1.365269 7.426666 2.390061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904340 0.000000 3 F 8.728036 5.419682 0.000000 4 O 4.649065 4.244087 4.790031 0.000000 5 N 5.471831 3.865468 5.515331 2.843777 0.000000 6 N 5.993939 5.174947 6.091615 3.092353 1.352365 7 N 7.660546 5.273688 5.430627 4.464932 2.190557 8 N 2.553157 5.243496 7.421193 2.764231 4.375743 9 N 9.348826 12.642748 13.125590 8.979911 10.105457 10 C 7.269210 5.813406 5.996229 4.048458 2.083823 11 C 6.606965 3.969257 5.092658 3.780754 1.344160 12 C 4.096291 3.020746 5.802559 2.419218 1.447701 13 C 4.035552 2.883916 4.879489 1.404508 2.488646 14 C 2.848931 2.997825 5.891311 2.441362 3.846256 15 C 3.717680 3.808889 5.631865 2.954047 5.045713 16 C 1.733223 4.215153 7.178948 2.944234 4.280035 17 C 1.718000 6.318673 9.539239 4.985131 5.939881 18 C 2.539593 6.326720 8.790444 4.077740 5.343195 19 C 8.191565 11.531653 12.232598 7.950927 9.114333 20 C 3.986051 7.607012 9.481997 4.744425 6.035860 21 C 4.704301 8.679817 10.819769 6.054164 7.004894 22 C 6.078614 9.902022 11.610353 6.934965 7.903404 23 C 6.760591 10.171770 11.195553 6.736747 7.951390 24 C 6.292495 9.279489 9.908899 5.590961 7.112500 25 C 4.975464 7.966887 8.980973 4.462569 6.106176 26 C 5.265255 2.373829 3.622810 2.358873 2.976091 27 C 6.429403 3.622374 2.346929 2.646398 3.596885 28 C 7.599808 4.074759 1.344932 4.030656 4.596007 29 C 7.843694 3.614746 2.351614 4.944315 5.068673 30 C 6.923989 2.342245 3.608242 4.795931 4.646662 31 C 5.600078 1.354583 4.065383 3.685101 3.637621 32 H 8.069933 6.888210 6.621573 4.774635 3.125422 33 H 6.764963 3.343012 4.898903 4.261208 2.133168 34 H 4.126603 4.781594 5.735839 0.974295 3.239604 35 H 2.848933 2.275501 6.230905 3.357514 4.114620 36 H 2.453869 7.229447 10.618103 6.047675 6.865121 37 H 4.432371 8.683976 11.342861 6.555508 7.251251 38 H 6.777299 10.756334 12.649436 7.951761 8.741021 39 H 7.114939 9.724590 9.753478 5.780002 7.444589 40 H 4.914934 7.361271 7.989084 3.627388 5.630603 41 H 6.571647 4.511170 2.587042 2.247882 3.719173 42 H 8.877883 4.500870 2.596615 5.987753 6.030522 43 H 7.363402 2.555128 4.506559 5.765350 5.380021 44 H 4.130453 2.333184 6.146755 3.360587 2.075333 45 H 3.541964 3.867965 6.737248 2.709206 2.045949 46 H 4.208277 4.652154 5.517162 2.616220 5.170354 47 H 3.467179 4.384513 6.609708 3.938570 5.954735 48 H 4.613214 3.474597 4.914701 3.348449 5.237637 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.473742 6.432441 0.000000 9 N 9.129669 11.228508 7.624256 0.000000 10 C 1.320053 1.359429 5.760229 9.918622 0.000000 11 C 2.203384 1.321554 5.650192 11.284431 2.088296 12 C 2.438341 3.602060 3.345447 9.962158 3.475132 13 C 3.300446 4.376160 2.955538 9.967153 4.273111 14 C 4.630581 5.868222 2.474301 10.036534 5.726874 15 C 5.748384 6.878895 3.182278 10.375186 6.761306 16 C 4.757409 6.436986 1.302966 8.885019 6.016280 17 C 6.084402 8.071889 2.305146 7.760264 7.402464 18 C 5.281587 7.385241 1.379649 6.862025 6.588715 19 C 8.207485 10.362154 6.482008 1.159868 9.081505 20 C 5.646360 7.873759 2.463311 5.387443 6.877375 21 C 6.531364 8.782245 3.726319 4.831201 7.724443 22 C 7.238757 9.494178 4.871016 3.508694 8.326199 23 C 7.162745 9.378422 5.079503 2.595292 8.155917 24 C 6.363177 8.530640 4.247535 3.509247 7.354118 25 C 5.553941 7.739355 2.868477 4.832000 6.674461 26 C 3.992614 4.275740 4.420509 11.307955 4.589305 27 C 4.332545 4.332084 5.187327 11.481547 4.664673 28 C 5.394114 4.861352 6.538403 12.795999 5.475224 29 C 6.087881 5.318268 7.208800 13.881108 6.152443 30 C 5.851813 5.268568 6.681898 13.747039 6.095250 31 C 4.872677 4.765902 5.351215 12.525754 5.362384 32 H 2.099312 2.151377 6.394341 9.639196 1.080843 33 H 3.231554 2.148799 6.124152 12.220622 3.147888 34 H 3.267394 5.017008 1.925777 8.129055 4.390429 35 H 5.106403 6.100777 3.316522 10.930691 6.141568 36 H 6.956184 8.969681 3.347937 7.718700 8.263375 37 H 6.896756 9.101709 4.065806 5.634854 8.114950 38 H 8.057176 10.296321 5.827818 3.491358 9.114630 39 H 6.624206 8.678985 4.887631 3.492300 7.493163 40 H 5.166087 7.236899 2.525499 5.645506 6.257162 41 H 4.125550 4.412292 4.937547 10.680504 4.472285 42 H 7.023837 6.024905 8.283516 14.883576 6.959989 43 H 6.650847 5.945594 7.440735 14.656832 6.868577 44 H 3.262770 3.968689 4.036701 10.874940 4.124984 45 H 2.522711 4.196128 2.737387 9.113296 3.756281 46 H 5.645323 6.910577 3.002185 9.651493 6.643428 47 H 6.656355 7.875545 3.486535 10.576382 7.732403 48 H 6.074616 6.861161 4.184808 11.331450 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522673 0.000000 13 C 3.346239 1.553549 0.000000 14 C 4.760515 2.549163 1.563814 0.000000 15 C 5.839300 3.921267 2.560279 1.535517 0.000000 16 C 5.443015 2.967916 2.521171 1.506483 2.487521 17 C 7.220676 4.774755 4.810160 3.917159 4.683984 18 C 6.668406 4.355154 4.256133 3.668881 4.359667 19 C 10.330436 8.891691 8.888690 8.909292 9.277114 20 C 7.372613 5.318633 5.261068 4.931368 5.495098 21 C 8.341030 6.338452 6.491720 6.137507 6.787109 22 C 9.211949 7.410034 7.553744 7.333968 7.902548 23 C 9.215613 7.603448 7.587444 7.528033 7.942544 24 C 8.348732 6.779802 6.569511 6.589142 6.879253 25 C 7.384532 5.594639 5.321996 5.229780 5.568156 26 C 3.218397 2.512412 1.526202 2.538102 3.003534 27 C 3.606278 3.567827 2.533166 3.629278 3.682378 28 C 4.237675 4.702555 3.806446 4.778998 4.685068 29 C 4.539441 5.064364 4.351029 5.133869 5.126256 30 C 4.231893 4.383334 3.849047 4.427666 4.658901 31 C 3.575043 3.107820 2.562964 3.125101 3.625048 32 H 3.131956 4.461794 5.200846 6.636460 7.615826 33 H 1.080485 2.854862 3.539306 4.812961 5.838458 34 H 4.375739 2.655550 1.924536 2.487761 3.075476 35 H 4.872445 2.749913 2.166474 1.092114 2.154477 36 H 8.144565 5.732736 5.869177 4.953826 5.683901 37 H 8.578979 6.487732 6.780970 6.303470 7.067092 38 H 10.039465 8.262268 8.510082 8.263329 8.882945 39 H 8.602483 7.243077 6.914214 7.064363 7.216292 40 H 6.852299 5.129274 4.619156 4.608359 4.789489 41 H 3.913737 3.808012 2.725471 3.871194 3.833213 42 H 5.362860 6.108926 5.433884 6.185531 6.094146 43 H 4.886427 5.066382 4.698336 5.102262 5.371948 44 H 2.733481 1.090361 2.190366 2.807678 4.226657 45 H 3.308993 1.090313 2.180503 2.761900 4.198666 46 H 6.023862 4.220562 2.781854 2.169545 1.092037 47 H 6.795343 4.715256 3.510882 2.171497 1.092346 48 H 5.800614 4.242372 2.824929 2.174003 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226567 1.365999 0.000000 19 C 7.734871 6.613642 5.702161 0.000000 20 C 3.596576 2.537507 1.474667 4.227575 0.000000 21 C 4.716932 3.034781 2.503544 3.719564 1.400254 22 C 5.972913 4.411636 3.775455 2.453525 2.420880 23 C 6.316429 5.202712 4.266745 1.435423 2.792152 24 C 5.538491 4.939360 3.764797 2.453782 2.421024 25 C 4.155879 3.756632 2.486843 3.720088 1.399865 26 C 3.866621 6.243109 5.748509 10.258701 6.749510 27 C 4.882190 7.240870 6.554905 10.498156 7.363979 28 C 6.137885 8.534764 7.908960 11.833983 8.745506 29 C 6.585779 8.991460 8.551342 12.879565 9.539222 30 C 5.874223 8.214195 7.955352 12.693952 9.079889 31 C 4.527796 6.848348 6.598222 11.451249 7.747300 32 H 6.812509 8.022018 7.119832 8.897340 7.199962 33 H 5.697626 7.608739 7.193411 11.235409 8.049924 34 H 2.452634 4.194924 3.175164 7.071908 3.772076 35 H 2.120063 4.267367 4.329151 9.790023 5.699104 36 H 3.489705 1.079782 2.208811 6.611438 2.940108 37 H 4.822901 2.753602 2.729245 4.584708 2.161151 38 H 6.859491 5.077116 4.648590 2.675384 3.403663 39 H 6.179913 5.875680 4.633362 2.675797 3.403983 40 H 3.778688 4.023029 2.686514 4.593579 2.150949 41 H 4.904106 7.143437 6.283427 9.740212 6.905436 42 H 7.650978 10.059281 9.629193 13.898208 10.611126 43 H 6.517852 8.773324 8.654925 13.585746 9.854537 44 H 3.356026 5.095374 4.951027 9.787838 6.059323 45 H 2.579419 3.930792 3.508968 8.029866 4.423300 46 H 2.771834 4.805784 4.202383 8.590494 5.102843 47 H 2.697391 4.501029 4.416686 9.468484 5.611670 48 H 3.440369 5.716487 5.412496 10.249668 6.538483 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407634 1.399693 0.000000 24 C 2.789265 2.426729 1.399144 0.000000 25 C 2.414405 2.789162 2.407554 1.386122 0.000000 26 C 8.005788 9.042335 8.997965 7.904684 6.702536 27 C 8.678794 9.581025 9.337519 8.131737 7.056612 28 C 10.061997 10.964322 10.698021 9.472094 8.421396 29 C 10.818259 11.820272 11.680837 10.510368 9.378167 30 C 10.293750 11.396317 11.419477 10.343105 9.121265 31 C 8.937266 10.064282 10.147632 9.121895 7.867636 32 H 7.958227 8.391969 8.116270 7.367389 6.879006 33 H 9.046872 10.005363 10.067972 9.183443 8.135922 34 H 5.091487 5.978186 5.818174 4.709122 3.526673 35 H 6.793401 8.061482 8.385705 7.534680 6.162440 36 H 2.942696 4.262046 5.272457 5.281572 4.281351 37 H 1.084393 2.133391 3.385682 3.873422 3.401991 38 H 2.146828 1.083863 2.157612 3.408518 3.873000 39 H 3.873240 3.408628 2.157050 1.083982 2.147627 40 H 3.395704 3.872716 3.390731 2.142429 1.083571 41 H 8.238933 9.026233 8.650790 7.392265 6.418985 42 H 11.896262 12.887124 12.719681 11.529568 10.419301 43 H 11.021405 12.176144 12.282652 11.252612 9.998031 44 H 6.996595 8.148974 8.469370 7.717517 6.493342 45 H 5.341570 6.429021 6.724578 6.024254 4.851526 46 H 6.461594 7.448740 7.319103 6.159445 4.927962 47 H 6.817017 7.974600 8.117481 7.145006 5.828622 48 H 7.844117 8.946250 8.938067 7.824679 6.542602 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405794 1.385306 0.000000 29 C 2.825230 2.428911 1.384946 0.000000 30 C 2.443017 2.785957 2.380713 1.390395 0.000000 31 C 1.394876 2.378955 2.720488 2.394079 1.384313 32 H 5.559323 5.492227 6.269358 7.036578 7.090103 33 H 3.050391 3.544765 3.919462 3.900399 3.445885 34 H 3.196742 3.609165 4.993503 5.876990 5.634898 35 H 2.758503 4.040214 4.998769 5.055857 4.099608 36 H 7.296759 8.316065 9.604927 10.031260 9.209516 37 H 8.304494 9.118216 10.487047 11.128938 10.480099 38 H 10.013634 10.597140 11.981315 12.807137 12.337463 39 H 8.131707 8.174316 9.461609 10.592679 10.567044 40 H 5.898137 6.137421 7.480470 8.486131 8.320241 41 H 2.146057 1.081636 2.145980 3.402898 3.867486 42 H 3.908210 3.404899 2.147717 1.083161 2.162214 43 H 3.410126 3.868849 3.377240 2.162185 1.083384 44 H 2.752821 3.993133 4.928683 4.987917 4.059159 45 H 3.461347 4.469117 5.690020 6.121624 5.430963 46 H 3.332425 3.678472 4.770732 5.476190 5.248319 47 H 4.010196 4.743065 5.666846 5.990078 5.425589 48 H 2.668849 3.206039 3.956851 4.271083 3.875680 31 32 33 34 35 31 C 0.000000 32 H 6.399165 0.000000 33 H 2.983764 4.162783 0.000000 34 H 4.434722 5.026245 4.940763 0.000000 35 H 2.823931 7.125561 4.717561 3.490683 0.000000 36 H 7.846011 8.836154 8.537447 5.235176 5.212430 37 H 9.101445 8.415883 9.218285 5.621958 6.806325 38 H 10.990789 9.138397 10.836942 6.998891 8.928231 39 H 9.422316 7.415302 9.463824 4.995791 8.072139 40 H 7.124626 6.526016 7.563924 2.752166 5.623859 41 H 3.367024 5.154445 4.128044 3.169641 4.522704 42 H 3.386799 7.794854 4.662319 6.930417 6.063145 43 H 2.135614 7.882557 3.961250 6.556466 4.572330 44 H 2.821779 5.161082 2.695833 3.633789 2.562344 45 H 4.113862 4.605618 3.796553 2.539973 3.070326 46 H 4.258936 7.390125 6.180764 2.647543 3.061412 47 H 4.432671 8.586607 6.758259 3.888609 2.512422 48 H 3.076763 7.833322 5.641124 3.742652 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336698 0.000000 38 H 4.726947 2.457334 0.000000 39 H 6.291917 4.957363 4.303532 0.000000 40 H 4.747533 4.298125 4.956562 2.472068 0.000000 41 H 8.219175 8.789860 10.064661 7.332356 5.455093 42 H 11.095199 12.212010 13.878493 11.571108 9.507564 43 H 9.719602 11.124064 13.085525 11.528939 9.238522 44 H 5.985436 6.999925 8.945107 8.242248 6.075874 45 H 4.836297 5.447239 7.240975 6.598820 4.561300 46 H 5.816648 6.899106 8.475678 6.380662 4.040617 47 H 5.392999 7.007453 8.908419 7.555985 5.157807 48 H 6.714303 8.125855 9.936744 8.085671 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950463 2.518441 0.000000 44 H 4.475987 5.984850 4.538907 0.000000 45 H 4.538509 7.176775 6.087531 1.771939 0.000000 46 H 3.518089 6.436091 6.082760 4.762009 4.411371 47 H 4.911931 6.909568 6.006036 4.906579 4.852971 48 H 3.564050 5.172340 4.573860 4.424030 4.756306 46 47 48 46 H 0.000000 47 H 1.775946 0.000000 48 H 1.774655 1.771144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319041 0.0729729 0.0655488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4847177028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4422612757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000037 0.000004 -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 8.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3662 3474. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003194 0.000005721 0.000006709 2 9 -0.000003760 0.000006649 0.000000245 3 9 -0.000002869 -0.000001413 -0.000002101 4 8 0.000001201 -0.000003914 -0.000001475 5 7 0.000006893 0.000003227 -0.000005405 6 7 -0.000000369 -0.000018427 -0.000001163 7 7 0.000004020 0.000004075 -0.000018473 8 7 0.000009859 -0.000002245 -0.000002145 9 7 -0.000001527 -0.000003105 -0.000002406 10 6 -0.000005261 0.000007147 0.000005670 11 6 -0.000000655 -0.000002147 0.000011769 12 6 0.000007420 0.000009680 0.000006899 13 6 -0.000003019 0.000009893 0.000006165 14 6 -0.000004990 -0.000005266 -0.000002547 15 6 -0.000003873 -0.000002351 0.000001202 16 6 -0.000007724 -0.000005823 0.000003206 17 6 0.000001079 -0.000001553 -0.000006253 18 6 -0.000007396 0.000006551 0.000000553 19 6 0.000004741 -0.000002029 -0.000003446 20 6 0.000000775 0.000004696 0.000001318 21 6 0.000000431 -0.000002016 0.000003930 22 6 -0.000004481 0.000007805 0.000003895 23 6 -0.000002872 -0.000003804 0.000004347 24 6 0.000001128 -0.000004084 -0.000011256 25 6 0.000006595 -0.000005237 -0.000002925 26 6 0.000006192 -0.000003269 -0.000003489 27 6 0.000002088 0.000003514 -0.000000132 28 6 -0.000002795 0.000000791 0.000003212 29 6 0.000002633 0.000001747 0.000002719 30 6 -0.000002615 -0.000000202 -0.000003787 31 6 -0.000000188 0.000004143 -0.000001755 32 1 0.000001982 -0.000002836 -0.000001404 33 1 0.000008200 -0.000003915 0.000002613 34 1 -0.000001892 -0.000001471 0.000002585 35 1 0.000005891 -0.000001150 0.000003295 36 1 0.000001502 0.000001043 0.000000298 37 1 -0.000000893 -0.000001436 0.000000131 38 1 0.000000078 -0.000003813 -0.000002376 39 1 -0.000000828 -0.000001594 -0.000000814 40 1 -0.000001091 -0.000002233 0.000000536 41 1 -0.000002586 -0.000001092 -0.000000845 42 1 -0.000001834 0.000000068 0.000000172 43 1 -0.000001382 0.000001189 0.000001428 44 1 0.000000345 -0.000000197 0.000001659 45 1 -0.000000881 0.000001544 -0.000001857 46 1 -0.000001795 0.000000915 0.000000216 47 1 -0.000001073 0.000002573 0.000000188 48 1 -0.000001207 0.000003647 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018473 RMS 0.000004474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012361 RMS 0.000003065 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 6.47D-09 DEPred=-6.39D-10 R=-1.01D+01 Trust test=-1.01D+01 RLast= 6.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00023 0.00176 0.00201 0.00381 0.00475 Eigenvalues --- 0.00532 0.00790 0.00805 0.00894 0.01215 Eigenvalues --- 0.01481 0.01678 0.01764 0.01833 0.01865 Eigenvalues --- 0.01908 0.01968 0.02076 0.02108 0.02134 Eigenvalues --- 0.02174 0.02181 0.02211 0.02267 0.02281 Eigenvalues --- 0.02353 0.02415 0.02479 0.02513 0.02704 Eigenvalues --- 0.02957 0.03239 0.03574 0.04131 0.04338 Eigenvalues --- 0.04698 0.04773 0.04962 0.05128 0.05381 Eigenvalues --- 0.05598 0.05658 0.06084 0.06430 0.06532 Eigenvalues --- 0.07571 0.08187 0.08552 0.08811 0.09803 Eigenvalues --- 0.11829 0.12201 0.12897 0.13403 0.13652 Eigenvalues --- 0.14181 0.14536 0.14877 0.15150 0.15571 Eigenvalues --- 0.15783 0.15855 0.15892 0.15991 0.16718 Eigenvalues --- 0.17247 0.18086 0.18332 0.19217 0.20015 Eigenvalues --- 0.20780 0.21120 0.21407 0.22077 0.22215 Eigenvalues --- 0.22644 0.22928 0.23035 0.23370 0.23596 Eigenvalues --- 0.23937 0.24569 0.26062 0.26182 0.26646 Eigenvalues --- 0.27250 0.28322 0.29052 0.29241 0.30314 Eigenvalues --- 0.30852 0.31481 0.32089 0.33211 0.33768 Eigenvalues --- 0.34209 0.34259 0.34537 0.34661 0.34881 Eigenvalues --- 0.35118 0.35288 0.35442 0.35556 0.35577 Eigenvalues --- 0.35671 0.35854 0.35936 0.36145 0.36349 Eigenvalues --- 0.37075 0.37325 0.38449 0.38983 0.39251 Eigenvalues --- 0.40761 0.41412 0.42493 0.43397 0.43712 Eigenvalues --- 0.44216 0.45198 0.45612 0.45832 0.46736 Eigenvalues --- 0.47428 0.47813 0.48546 0.49944 0.50398 Eigenvalues --- 0.50696 0.51725 0.52979 0.54300 0.59544 Eigenvalues --- 0.59946 0.64019 1.26064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-4.73232953D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00748 0.01591 0.00585 0.26720 0.70356 Iteration 1 RMS(Cart)= 0.00014473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24655 0.00000 -0.00001 0.00000 -0.00001 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65414 0.00000 0.00002 0.00000 0.00002 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54009 -0.00001 -0.00002 0.00000 -0.00002 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49454 0.00001 0.00001 0.00000 0.00001 2.49455 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49738 -0.00001 -0.00001 0.00000 -0.00001 2.49737 R13 2.46225 0.00000 0.00001 0.00000 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95518 0.00001 0.00003 0.00000 0.00003 2.95521 R22 2.88410 0.00001 0.00003 0.00000 0.00003 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06380 -0.00001 -0.00002 0.00000 -0.00002 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00001 0.00000 0.00001 2.64610 R34 2.64536 0.00001 0.00002 0.00000 0.00002 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00001 0.00001 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 -0.00001 2.04820 R39 2.64400 0.00001 0.00002 0.00000 0.00002 2.64401 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86055 0.00000 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0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08786 0.00000 -0.00001 0.00000 -0.00001 2.08785 A61 2.09577 0.00000 -0.00001 0.00000 -0.00001 2.09576 A62 2.09956 0.00000 0.00001 0.00000 0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 -0.00001 0.00000 -0.00001 2.09926 A67 2.13974 0.00001 0.00001 0.00000 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13826 0.00000 0.00001 0.00000 0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 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-3.08130 0.00000 -0.00006 0.00000 -0.00006 -3.08136 D13 0.06798 0.00000 -0.00016 0.00000 -0.00016 0.06781 D14 -1.58220 0.00000 0.00000 0.00000 0.00000 -1.58220 D15 2.55935 0.00000 0.00003 0.00000 0.00003 2.55937 D16 0.51568 0.00000 0.00002 0.00000 0.00002 0.51570 D17 1.48640 0.00000 0.00007 0.00000 0.00007 1.48647 D18 -0.65524 0.00000 0.00010 0.00000 0.00010 -0.65514 D19 -2.69890 0.00000 0.00009 0.00000 0.00009 -2.69881 D20 -0.00254 -0.00001 -0.00008 0.00000 -0.00008 -0.00262 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00092 0.00001 0.00008 0.00000 0.00008 -0.00084 D23 -3.13531 0.00000 -0.00001 0.00000 -0.00001 -3.13532 D24 0.00414 0.00000 -0.00005 0.00000 -0.00005 0.00409 D25 3.13769 0.00000 0.00006 0.00000 0.00006 3.13775 D26 -0.00856 0.00000 0.00002 0.00000 0.00002 -0.00854 D27 -3.13581 0.00000 -0.00001 0.00000 0.00000 -3.13582 D28 0.01514 0.00000 0.00002 0.00000 0.00002 0.01516 D29 -3.13629 0.00000 0.00001 0.00000 0.00001 -3.13628 D30 0.95308 0.00000 0.00005 0.00000 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3.13917 0.00000 0.00004 0.00000 0.00004 3.13921 D87 -3.11599 0.00000 -0.00006 0.00000 -0.00006 -3.11605 D88 0.01586 0.00000 0.00002 0.00000 0.00002 0.01588 D89 3.13796 0.00000 -0.00002 0.00000 -0.00002 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00037 D91 0.00609 0.00000 -0.00010 0.00000 -0.00010 0.00599 D92 -3.13149 0.00000 -0.00009 0.00000 -0.00009 -3.13158 D93 -3.14159 0.00000 0.00004 0.00000 0.00004 -3.14155 D94 0.00321 0.00000 0.00001 0.00000 0.00002 0.00323 D95 -0.00401 0.00000 0.00003 0.00000 0.00003 -0.00399 D96 3.14078 0.00000 0.00000 0.00000 0.00001 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00001 0.00000 0.00001 -3.13504 D99 3.13837 0.00000 0.00002 0.00000 0.00002 3.13839 D100 0.00333 0.00000 0.00003 0.00000 0.00003 0.00336 D101 -3.10958 0.00000 -0.00010 0.00001 -0.00010 -3.10968 D102 0.02727 0.00000 -0.00002 0.00000 -0.00002 0.02725 D103 0.00182 0.00000 -0.00005 0.00000 -0.00005 0.00177 D104 3.13868 0.00000 0.00003 0.00000 0.00003 3.13870 D105 -0.02220 0.00000 0.00010 -0.00001 0.00010 -0.02210 D106 3.10863 0.00000 0.00014 -0.00001 0.00013 3.10876 D107 -3.13285 0.00000 0.00005 0.00000 0.00005 -3.13280 D108 -0.00202 0.00000 0.00009 0.00000 0.00008 -0.00194 D109 3.13909 0.00000 0.00005 0.00000 0.00005 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00227 0.00000 -0.00003 0.00000 -0.00002 0.00225 D112 -3.13728 0.00000 -0.00007 0.00000 -0.00007 -3.13735 D113 -3.14037 0.00000 -0.00004 0.00000 -0.00004 -3.14041 D114 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14019 0.00000 0.00005 0.00000 0.00005 3.14024 D117 0.00066 0.00000 0.00003 0.00000 0.00003 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14037 D120 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D121 3.13179 0.00000 -0.00004 0.00000 -0.00004 3.13175 D122 0.00078 0.00000 -0.00008 0.00000 -0.00008 0.00071 D123 -0.00870 0.00000 -0.00003 0.00000 -0.00003 -0.00874 D124 -3.13971 0.00000 -0.00007 0.00000 -0.00007 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-6.991357D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927835 6.677453 2 9 0 -2.006626 10.812462 2.835609 3 9 0 2.412496 9.468876 0.000277 4 8 0 1.072988 8.393384 4.471683 5 7 0 1.117145 11.170046 5.084227 6 7 0 2.152197 10.906926 5.913883 7 7 0 2.698844 12.551829 4.461752 8 7 0 -0.511453 7.358168 6.486300 9 7 0 3.789872 4.281610 11.978339 10 6 0 3.071503 11.760081 5.502104 11 6 0 1.463198 12.146026 4.227228 12 6 0 -0.104853 10.396221 5.145463 13 6 0 -0.064429 9.169047 4.193658 14 6 0 -1.365223 8.319594 4.372331 15 6 0 -1.373935 7.104418 3.433669 16 6 0 -1.499470 7.859419 5.800515 17 6 0 -2.209291 7.235669 8.040663 18 6 0 -0.890999 7.007031 7.765396 19 6 0 2.997848 4.743960 11.268252 20 6 0 0.109621 6.428796 8.681399 21 6 0 -0.108416 6.398255 10.064241 22 6 0 0.832818 5.843361 10.916332 23 6 0 2.017468 5.315897 10.389511 24 6 0 2.251196 5.348626 9.010408 25 6 0 1.300493 5.902351 8.167274 26 6 0 0.062704 9.652298 2.751562 27 6 0 1.188242 9.325189 1.997434 28 6 0 1.313646 9.799299 0.701842 29 6 0 0.353464 10.599927 0.105927 30 6 0 -0.775091 10.932407 0.846884 31 6 0 -0.898895 10.457705 2.141356 32 1 0 4.042823 11.817522 5.972698 33 1 0 0.793178 12.525535 3.469288 34 1 0 0.904149 7.946037 5.320584 35 1 0 -2.219749 8.957273 4.136018 36 1 0 -2.757821 7.022070 8.945880 37 1 0 -1.011565 6.825373 10.485908 38 1 0 0.658240 5.825198 11.985886 39 1 0 3.169858 4.940075 8.605237 40 1 0 1.475263 5.923983 7.098112 41 1 0 1.961435 8.705056 2.430495 42 1 0 0.486035 10.953366 -0.909328 43 1 0 -1.558318 11.555722 0.432451 44 1 0 -0.946310 11.045122 4.900993 45 1 0 -0.210025 10.061573 6.177804 46 1 0 -0.494889 6.482315 3.614804 47 1 0 -2.270654 6.503229 3.600050 48 1 0 -1.365160 7.426845 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649055 4.244137 4.790035 0.000000 5 N 5.472008 3.865501 5.515294 2.843767 0.000000 6 N 5.994179 5.174988 6.091509 3.092333 1.352365 7 N 7.660728 5.273631 5.430594 4.464994 2.190564 8 N 2.553175 5.243590 7.421123 2.764201 4.375906 9 N 9.348825 12.642822 13.125505 8.979869 10.105582 10 C 7.269436 5.813396 5.996166 4.048515 2.083813 11 C 6.607092 3.969216 5.092682 3.780785 1.344149 12 C 4.096439 3.020832 5.802582 2.419224 1.447700 13 C 4.035575 2.883963 4.879498 1.404517 2.488620 14 C 2.848936 2.997883 5.891254 2.441350 3.846300 15 C 3.717693 3.808880 5.631688 2.954038 5.045706 16 C 1.733226 4.215251 7.178900 2.944224 4.280187 17 C 1.717992 6.318791 9.539180 4.985106 5.940119 18 C 2.539594 6.326826 8.790383 4.077716 5.343407 19 C 8.191564 11.531737 12.232528 7.950896 9.114482 20 C 3.986055 7.607121 9.481941 4.744407 6.036075 21 C 4.704281 8.679950 10.819754 6.054169 7.005178 22 C 6.078597 9.902146 11.610341 6.934970 7.903661 23 C 6.760585 10.171873 11.195511 6.736740 7.951583 24 C 6.292509 9.279585 9.908831 5.590952 7.112657 25 C 4.975488 7.966987 8.980896 4.462555 6.106341 26 C 5.265281 2.373851 3.622808 2.358889 2.976026 27 C 6.429404 3.622389 2.346930 2.646403 3.596782 28 C 7.599787 4.074760 1.344933 4.030659 4.595961 29 C 7.843677 3.614742 2.351606 4.944327 5.068700 30 C 6.923996 2.342241 3.608237 4.795957 4.646731 31 C 5.600119 1.354588 4.065380 3.685128 3.637629 32 H 8.070187 6.888200 6.621474 4.774692 3.125411 33 H 6.765032 3.342913 4.898918 4.261193 2.133152 34 H 4.126562 4.781642 5.735836 0.974299 3.239670 35 H 2.848933 2.275568 6.230874 3.357493 4.114648 36 H 2.453862 7.229577 10.618044 6.047648 6.865379 37 H 4.432323 8.684129 11.342873 6.555526 7.251603 38 H 6.777275 10.756481 12.649452 7.951783 8.741332 39 H 7.114970 9.724686 9.753409 5.780007 7.444708 40 H 4.914974 7.361366 7.988988 3.627382 5.630733 41 H 6.571627 4.511185 2.587052 2.247871 3.719045 42 H 8.877847 4.500863 2.596603 5.987763 6.030586 43 H 7.363401 2.555110 4.506558 5.765375 5.380137 44 H 4.130602 2.333283 6.146800 3.360593 2.075338 45 H 3.542168 3.868059 6.737266 2.709211 2.045972 46 H 4.208262 4.652168 5.516996 2.616231 5.170365 47 H 3.467213 4.384469 6.609488 3.938575 5.954758 48 H 4.613237 3.474530 4.914452 3.348394 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473967 6.432645 0.000000 9 N 9.129865 11.228800 7.624244 0.000000 10 C 1.320060 1.359438 5.760473 9.918932 0.000000 11 C 2.203382 1.321551 5.650331 11.284599 2.088278 12 C 2.438352 3.602058 3.345584 9.962206 3.475132 13 C 3.300429 4.376159 2.955557 9.967143 4.273121 14 C 4.630650 5.868258 2.474294 10.036518 5.726943 15 C 5.748403 6.878864 3.182267 10.375189 6.761327 16 C 4.757607 6.437146 1.302971 8.885008 6.016478 17 C 6.084728 8.072172 2.305148 7.760265 7.402796 18 C 5.281886 7.385514 1.379652 6.862024 6.589036 19 C 8.207713 10.362465 6.482001 1.159868 9.081842 20 C 5.646673 7.874074 2.463316 5.387436 6.877737 21 C 6.531765 8.782657 3.726329 4.831213 7.724905 22 C 7.239127 9.494588 4.871025 3.508717 8.326653 23 C 7.163031 9.378770 5.079505 2.595292 8.156301 24 C 6.363408 8.530931 4.247541 3.509226 7.354444 25 C 5.554183 7.739628 2.868488 4.831980 6.674774 26 C 3.992536 4.275660 4.420516 11.307940 4.589238 27 C 4.332398 4.331973 5.187297 11.481491 4.664556 28 C 5.394013 4.861288 6.538353 12.795936 5.475147 29 C 6.087859 5.318264 7.208761 13.881073 6.152431 30 C 5.851849 5.268588 6.681894 13.747047 6.095277 31 C 4.872671 4.765850 5.351242 12.525771 5.362357 32 H 2.099312 2.151382 6.394611 9.639589 1.080842 33 H 3.231543 2.148776 6.124223 12.220738 3.147861 34 H 3.267490 5.017155 1.925723 8.129030 4.390593 35 H 5.106453 6.100778 3.316511 10.930663 6.141602 36 H 6.956536 8.969996 3.347935 7.718693 8.263738 37 H 6.897237 9.102192 4.065815 5.634881 8.115485 38 H 8.057611 10.296807 5.827832 3.491395 9.115158 39 H 6.624375 8.679235 4.887649 3.492250 7.493437 40 H 5.166272 7.237119 2.525518 5.645479 6.257417 41 H 4.125362 4.412193 4.937493 10.680421 4.472160 42 H 7.023850 6.024958 8.283462 14.883536 6.960021 43 H 6.650936 5.945664 7.440731 14.656855 6.868653 44 H 3.262788 3.968658 4.036822 10.874987 4.124963 45 H 2.522770 4.196157 2.737595 9.113361 3.756318 46 H 5.645353 6.910590 3.002146 9.651477 6.643483 47 H 6.656424 7.875532 3.486567 10.576450 7.732460 48 H 6.074520 6.861000 4.184779 11.331424 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346218 1.553552 0.000000 14 C 4.760525 2.549244 1.563828 0.000000 15 C 5.839252 3.921323 2.560289 1.535517 0.000000 16 C 5.443127 2.968066 2.521202 1.506484 2.487518 17 C 7.220878 4.774928 4.810180 3.917143 4.683956 18 C 6.668593 4.355304 4.256153 3.668869 4.359652 19 C 10.330622 8.891758 8.888691 8.909281 9.277120 20 C 7.372824 5.318769 5.261092 4.931365 5.495096 21 C 8.341316 6.338621 6.491761 6.137503 6.787097 22 C 9.212224 7.410175 7.553780 7.333967 7.902548 23 C 9.215835 7.603550 7.587467 7.528032 7.942554 24 C 8.348915 6.779895 6.569536 6.589150 6.879273 25 C 7.384708 5.594748 5.322024 5.229790 5.568172 26 C 3.218330 2.512421 1.526216 2.538103 3.003480 27 C 3.606203 3.567813 2.533173 3.629262 3.682301 28 C 4.237669 4.702576 3.806454 4.778949 4.684907 29 C 4.539499 5.064432 4.351045 5.133810 5.126047 30 C 4.231966 4.383434 3.849075 4.427620 4.658709 31 C 3.575021 3.107885 2.562991 3.125097 3.624951 32 H 3.131939 4.461796 5.200858 6.636538 7.615857 33 H 1.080476 2.854821 3.539240 4.812912 5.838335 34 H 4.375827 2.655588 1.924541 2.487726 3.075457 35 H 4.872429 2.749971 2.166466 1.092105 2.154476 36 H 8.144790 5.732914 5.869198 4.953812 5.683871 37 H 8.579328 6.487945 6.781024 6.303460 7.067054 38 H 10.039801 8.262442 8.510135 8.263331 8.882936 39 H 8.602638 7.243155 6.914249 7.064390 7.216339 40 H 6.852440 5.129378 4.619193 4.608384 4.789519 41 H 3.913663 3.807970 2.725464 3.871170 3.833157 42 H 5.362975 6.109015 5.433900 6.185453 6.093891 43 H 4.886548 5.066507 4.698362 5.102202 5.371724 44 H 2.733437 1.090362 2.190364 2.807753 4.226707 45 H 3.308983 1.090311 2.180513 2.762012 4.198777 46 H 6.023851 4.220628 2.781887 2.169544 1.092036 47 H 6.795304 4.715334 3.510894 2.171498 1.092344 48 H 5.800457 4.242356 2.824886 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719572 1.400258 22 C 5.972909 4.411623 3.775457 2.453546 2.420883 23 C 6.316427 5.202702 4.266744 1.435424 2.792144 24 C 5.538501 4.939361 3.764805 2.453767 2.421024 25 C 4.155894 3.756641 2.486858 3.720074 1.399873 26 C 3.866642 6.243129 5.748523 10.258698 6.749529 27 C 4.882182 7.240853 6.554882 10.498114 7.363960 28 C 6.137852 8.534728 7.908920 11.833935 8.745473 29 C 6.585748 8.991440 8.551318 12.879543 9.539209 30 C 5.874219 8.214211 7.955364 12.693970 9.079915 31 C 4.527829 6.848393 6.598261 11.451277 7.747347 32 H 6.812726 8.022393 7.120195 8.897761 7.200382 33 H 5.697675 7.608876 7.193530 11.235539 8.050068 34 H 2.452595 4.194874 3.175121 7.071891 3.772052 35 H 2.120056 4.267352 4.329134 9.790000 5.699093 36 H 3.489688 1.079781 2.208799 6.611424 2.940093 37 H 4.822884 2.753564 2.729235 4.584729 2.161153 38 H 6.859489 5.077100 4.648593 2.675414 3.403667 39 H 6.179940 5.875691 4.633379 2.675761 3.403989 40 H 3.778718 4.023042 2.686533 4.593560 2.150957 41 H 4.904080 7.143392 6.283377 9.740143 6.905388 42 H 7.650930 10.059245 9.629154 13.898180 10.611102 43 H 6.517840 8.773342 8.654940 13.585778 9.854570 44 H 3.356163 5.095546 4.951165 9.787902 6.059450 45 H 2.579632 3.931036 3.509187 8.029952 4.423486 46 H 2.771810 4.805720 4.202338 8.590481 5.102811 47 H 2.697410 4.501031 4.416714 9.468551 5.611716 48 H 3.440360 5.716463 5.412472 10.249647 6.538464 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426748 1.399152 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005832 9.042375 8.997986 7.904697 6.702549 27 C 8.678803 9.581033 9.337505 8.131710 7.056581 28 C 10.062001 10.964326 10.698000 9.472051 8.421345 29 C 10.818289 11.820303 11.680838 10.510343 9.378134 30 C 10.293816 11.396383 11.419514 10.343120 9.121273 31 C 8.937343 10.064354 10.147682 9.121932 7.867672 32 H 7.958766 8.392511 8.116737 7.367782 6.879374 33 H 9.047090 10.005573 10.068131 9.183564 8.136032 34 H 5.091483 5.978188 5.818173 4.709127 3.526668 35 H 6.793388 8.061469 8.385691 7.534677 6.162441 36 H 2.942655 4.262009 5.272427 5.281556 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238913 9.026212 8.650750 7.392214 6.418928 42 H 11.896286 12.887151 12.719675 11.529530 10.419251 43 H 11.021481 12.176221 12.282700 11.252634 9.998044 44 H 6.996754 8.149106 8.469465 7.717603 6.493443 45 H 5.341780 6.429190 6.724704 6.024377 4.851678 46 H 6.461552 7.448717 7.319093 6.159446 4.927955 47 H 6.817041 7.974644 8.117544 7.145082 5.828694 48 H 7.844094 8.946236 8.938055 7.824671 6.542592 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785964 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559250 5.492092 6.269255 7.036541 7.090112 33 H 3.050281 3.544665 3.919440 3.900450 3.445943 34 H 3.196753 3.609168 4.993500 5.876991 5.634913 35 H 2.758509 4.040211 4.998745 5.055825 4.099584 36 H 7.296783 8.316049 9.604895 10.031247 9.209544 37 H 8.304557 9.118246 10.487077 11.128997 10.480192 38 H 10.013696 10.597170 11.981347 12.807199 12.337560 39 H 8.131726 8.174294 9.461566 10.592651 10.567058 40 H 5.898149 6.137385 7.480405 8.486078 8.320232 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752839 3.993136 4.928727 4.988012 4.059288 45 H 3.461361 4.469105 5.690037 6.121685 5.431055 46 H 3.332400 3.678416 4.770590 5.476006 5.248163 47 H 4.010128 4.742973 5.666647 5.989810 5.425334 48 H 2.668724 3.205894 3.956610 4.270781 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399130 0.000000 33 H 2.983695 4.162756 0.000000 34 H 4.434742 5.026422 4.940791 0.000000 35 H 2.823939 7.125604 4.717495 3.490635 0.000000 36 H 7.846066 8.836567 8.537610 5.235123 5.212419 37 H 9.101543 8.416499 9.218563 5.621959 6.806307 38 H 10.990886 9.139025 10.837212 6.998906 8.928222 39 H 9.422355 7.415633 9.463921 4.995818 8.072154 40 H 7.124654 6.526310 7.564000 2.752177 5.623875 41 H 3.367027 5.154302 4.127951 3.169634 4.522690 42 H 3.386795 7.794857 4.662439 6.930415 6.063099 43 H 2.135611 7.882617 3.961370 6.556479 4.572290 44 H 2.821862 5.161065 2.695778 3.633811 2.562411 45 H 4.113925 4.605664 3.796523 2.540019 3.070401 46 H 4.258873 7.390191 6.180680 2.647541 3.061409 47 H 4.432538 8.586684 6.758131 3.888612 2.512406 48 H 3.076588 7.833219 5.640896 3.742599 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291909 4.957375 4.303539 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789859 10.064661 7.332313 5.455032 42 H 11.095171 12.212065 13.878556 11.571064 9.507490 43 H 9.719634 11.124169 13.085637 11.528958 9.238514 44 H 5.985619 7.000130 8.945272 8.242321 6.075970 45 H 4.836537 5.447496 7.241172 6.598922 4.561449 46 H 5.816577 6.899037 8.475643 6.380697 4.040627 47 H 5.392998 7.007433 8.908445 7.556091 5.157892 48 H 6.714282 8.125816 9.936725 8.085686 5.700171 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984970 4.539068 0.000000 45 H 4.538469 7.176854 6.087648 1.771929 0.000000 46 H 3.518052 6.435859 6.082574 4.762066 4.411485 47 H 4.911871 6.909236 6.005730 4.906641 4.853124 48 H 3.563942 5.171993 4.573547 4.424019 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726460964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301896653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000122 -0.000003 0.000026 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 6.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3642 3582. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000366 0.000001872 0.000001157 2 9 0.000000339 0.000001842 0.000001237 3 9 -0.000001625 -0.000000448 -0.000000638 4 8 -0.000000647 -0.000000104 -0.000000297 5 7 0.000001533 -0.000000631 -0.000000224 6 7 0.000001632 -0.000001118 -0.000000319 7 7 0.000002063 -0.000001325 -0.000000694 8 7 -0.000000615 0.000000183 0.000000479 9 7 0.000000042 -0.000003173 -0.000001852 10 6 0.000001843 -0.000001954 -0.000000496 11 6 0.000002045 -0.000000238 0.000000113 12 6 0.000001122 0.000000088 0.000000593 13 6 0.000000203 0.000000713 0.000000208 14 6 -0.000000779 0.000001099 0.000000672 15 6 -0.000001735 0.000001353 0.000000517 16 6 0.000000099 0.000001188 0.000000499 17 6 0.000000483 0.000001333 0.000000868 18 6 0.000000163 0.000000518 0.000000176 19 6 -0.000000217 -0.000002492 -0.000001640 20 6 -0.000000328 -0.000000182 0.000000106 21 6 0.000000416 -0.000000203 -0.000000466 22 6 0.000000423 -0.000000903 -0.000000316 23 6 0.000000021 -0.000001867 -0.000000855 24 6 -0.000000690 -0.000001768 -0.000001829 25 6 -0.000000473 -0.000001110 -0.000000787 26 6 -0.000000435 0.000000735 0.000000169 27 6 -0.000000808 0.000000066 -0.000000458 28 6 -0.000000879 -0.000000338 -0.000000038 29 6 -0.000001173 0.000000856 0.000000301 30 6 -0.000000212 0.000001283 0.000000551 31 6 0.000000026 0.000001128 0.000000799 32 1 0.000002414 -0.000002405 -0.000001022 33 1 0.000001749 -0.000000077 0.000000506 34 1 -0.000000439 -0.000000374 -0.000000330 35 1 -0.000000277 0.000001824 0.000001037 36 1 0.000000535 0.000001481 0.000001122 37 1 0.000001037 0.000000133 0.000000281 38 1 0.000000897 -0.000001174 -0.000000486 39 1 -0.000000948 -0.000002160 -0.000001611 40 1 -0.000001025 -0.000000918 -0.000000743 41 1 -0.000001124 -0.000000651 -0.000000618 42 1 -0.000000965 0.000000783 0.000000270 43 1 -0.000000054 0.000001969 0.000001232 44 1 0.000001503 0.000000686 0.000000976 45 1 0.000001204 0.000000317 0.000000465 46 1 -0.000002007 0.000000741 0.000000037 47 1 -0.000002013 0.000001895 0.000000733 48 1 -0.000001961 0.000001526 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003173 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000446 RMS 0.000000100 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= -6.97D-09 DEPred=-6.99D-09 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00287 0.00319 0.00372 0.00510 Eigenvalues --- 0.00699 0.00944 0.01015 0.01238 0.01455 Eigenvalues --- 0.01596 0.01685 0.01823 0.01904 0.01959 Eigenvalues --- 0.01986 0.02081 0.02136 0.02145 0.02171 Eigenvalues --- 0.02190 0.02205 0.02274 0.02334 0.02348 Eigenvalues --- 0.02436 0.02524 0.02626 0.02694 0.02971 Eigenvalues --- 0.03292 0.03442 0.03925 0.04296 0.04783 Eigenvalues --- 0.05003 0.05098 0.05351 0.05462 0.05521 Eigenvalues --- 0.05625 0.05960 0.06614 0.06815 0.07498 Eigenvalues --- 0.07993 0.08210 0.08854 0.09218 0.11132 Eigenvalues --- 0.11668 0.12385 0.13187 0.13401 0.13917 Eigenvalues --- 0.14543 0.14885 0.15244 0.15400 0.15571 Eigenvalues --- 0.15858 0.15891 0.16003 0.16144 0.16760 Eigenvalues --- 0.17648 0.17759 0.18537 0.19538 0.20918 Eigenvalues --- 0.21174 0.21535 0.22114 0.22222 0.22518 Eigenvalues --- 0.22735 0.23003 0.23295 0.23757 0.24222 Eigenvalues --- 0.24526 0.24744 0.25447 0.26525 0.27008 Eigenvalues --- 0.27510 0.28309 0.29244 0.30117 0.30793 Eigenvalues --- 0.31856 0.32430 0.32936 0.33549 0.33891 Eigenvalues --- 0.34206 0.34564 0.34688 0.34928 0.35174 Eigenvalues --- 0.35223 0.35436 0.35489 0.35628 0.35711 Eigenvalues --- 0.35735 0.35956 0.36012 0.36051 0.36644 Eigenvalues --- 0.37450 0.37708 0.37926 0.38932 0.40377 Eigenvalues --- 0.41210 0.42061 0.42801 0.43748 0.44803 Eigenvalues --- 0.45206 0.45585 0.46116 0.47202 0.47251 Eigenvalues --- 0.47825 0.48467 0.48604 0.50630 0.50740 Eigenvalues --- 0.51308 0.52715 0.53496 0.55264 0.59768 Eigenvalues --- 0.62263 0.66503 1.27176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-6.68795663D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60913 0.00622 -0.00542 0.00250 0.38757 Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 -0.00001 -3.14156 D94 0.00323 0.00000 0.00000 0.00000 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00001 -0.00001 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.501529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927824 6.677448 2 9 0 -2.006628 10.812461 2.835608 3 9 0 2.412494 9.468878 0.000273 4 8 0 1.072992 8.393390 4.471682 5 7 0 1.117144 11.170047 5.084232 6 7 0 2.152200 10.906918 5.913878 7 7 0 2.698840 12.551834 4.461759 8 7 0 -0.511449 7.358176 6.486301 9 7 0 3.789855 4.281578 11.978339 10 6 0 3.071504 11.760075 5.502101 11 6 0 1.463192 12.146036 4.227241 12 6 0 -0.104852 10.396219 5.145468 13 6 0 -0.064427 9.169050 4.193657 14 6 0 -1.365220 8.319593 4.372328 15 6 0 -1.373926 7.104417 3.433666 16 6 0 -1.499468 7.859418 5.800513 17 6 0 -2.209287 7.235673 8.040664 18 6 0 -0.890993 7.007043 7.765398 19 6 0 2.997835 4.743939 11.268253 20 6 0 0.109626 6.428810 8.681403 21 6 0 -0.108412 6.398270 10.064244 22 6 0 0.832817 5.843364 10.916335 23 6 0 2.017463 5.315892 10.389513 24 6 0 2.251195 5.348626 9.010409 25 6 0 1.300495 5.902359 8.167277 26 6 0 0.062705 9.652304 2.751562 27 6 0 1.188244 9.325195 1.997433 28 6 0 1.313643 9.799298 0.701838 29 6 0 0.353456 10.599918 0.105921 30 6 0 -0.775098 10.932399 0.846879 31 6 0 -0.898897 10.457705 2.141354 32 1 0 4.042828 11.817508 5.972687 33 1 0 0.793164 12.525557 3.469312 34 1 0 0.904152 7.946040 5.320581 35 1 0 -2.219748 8.957269 4.136013 36 1 0 -2.757814 7.022073 8.945881 37 1 0 -1.011558 6.825392 10.485911 38 1 0 0.658237 5.825197 11.985888 39 1 0 3.169854 4.940071 8.605239 40 1 0 1.475266 5.923993 7.098115 41 1 0 1.961439 8.705065 2.430495 42 1 0 0.486022 10.953350 -0.909338 43 1 0 -1.558328 11.555710 0.432445 44 1 0 -0.946312 11.045119 4.901003 45 1 0 -0.210022 10.061568 6.177807 46 1 0 -0.494877 6.482318 3.614799 47 1 0 -2.270642 6.503224 3.600047 48 1 0 -1.365153 7.426846 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904451 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649060 4.244137 4.790035 0.000000 5 N 5.472013 3.865504 5.515301 2.843763 0.000000 6 N 5.994184 5.174989 6.091505 3.092320 1.352365 7 N 7.660733 5.273634 5.430606 4.464991 2.190565 8 N 2.553176 5.243588 7.421123 2.764202 4.375897 9 N 9.348823 12.642830 13.125519 8.979879 10.105597 10 C 7.269441 5.813397 5.996165 4.048504 2.083812 11 C 6.607096 3.969220 5.092702 3.780788 1.344149 12 C 4.096443 3.020837 5.802588 2.419221 1.447699 13 C 4.035580 2.883963 4.879499 1.404517 2.488618 14 C 2.848939 2.997883 5.891252 2.441351 3.846300 15 C 3.717694 3.808881 5.631681 2.954037 5.045705 16 C 1.733227 4.215251 7.178899 2.944227 4.280185 17 C 1.717993 6.318789 9.539180 4.985107 5.940112 18 C 2.539595 6.326822 8.790383 4.077715 5.343395 19 C 8.191562 11.531744 12.232541 7.950905 9.114493 20 C 3.986055 7.607118 9.481943 4.744408 6.036064 21 C 4.704282 8.679947 10.819756 6.054170 7.005167 22 C 6.078598 9.902147 11.610346 6.934974 7.903658 23 C 6.760584 10.171876 11.195520 6.736747 7.951586 24 C 6.292507 9.279586 9.908837 5.590957 7.112657 25 C 4.975486 7.966986 8.980900 4.462558 6.106335 26 C 5.265285 2.373851 3.622809 2.358889 2.976027 27 C 6.429407 3.622389 2.346931 2.646403 3.596785 28 C 7.599788 4.074760 1.344933 4.030659 4.595970 29 C 7.843676 3.614742 2.351606 4.944327 5.068712 30 C 6.923997 2.342241 3.608238 4.795957 4.646743 31 C 5.600122 1.354588 4.065380 3.685128 3.637634 32 H 8.070193 6.888200 6.621465 4.774676 3.125410 33 H 6.765034 3.342920 4.898954 4.261203 2.133151 34 H 4.126566 4.781642 5.735836 0.974299 3.239668 35 H 2.848936 2.275569 6.230872 3.357495 4.114651 36 H 2.453863 7.229576 10.618044 6.047648 6.865372 37 H 4.432326 8.684125 11.342873 6.555526 7.251589 38 H 6.777277 10.756484 12.649459 7.951789 8.741332 39 H 7.114967 9.724689 9.753416 5.780012 7.444710 40 H 4.914971 7.361363 7.988990 3.627382 5.630724 41 H 6.571631 4.511185 2.587053 2.247871 3.719045 42 H 8.877845 4.500863 2.596602 5.987762 6.030601 43 H 7.363401 2.555109 4.506559 5.765375 5.380149 44 H 4.130602 2.333293 6.146810 3.360591 2.075338 45 H 3.542174 3.868066 6.737270 2.709207 2.045972 46 H 4.208266 4.652168 5.516987 2.616229 5.170362 47 H 3.467213 4.384472 6.609480 3.938573 5.954757 48 H 4.613236 3.474530 4.914446 3.348395 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473954 6.432637 0.000000 9 N 9.129881 11.228821 7.624246 0.000000 10 C 1.320060 1.359438 5.760462 9.918951 0.000000 11 C 2.203381 1.321552 5.650324 11.284617 2.088278 12 C 2.438350 3.602059 3.345574 9.962214 3.475130 13 C 3.300420 4.376157 2.955556 9.967152 4.273113 14 C 4.630645 5.868258 2.474294 10.036521 5.726939 15 C 5.748393 6.878863 3.182270 10.375186 6.761318 16 C 4.757603 6.437145 1.302970 8.885010 6.016475 17 C 6.084721 8.072165 2.305147 7.760261 7.402788 18 C 5.281873 7.385503 1.379651 6.862023 6.589022 19 C 8.207725 10.362480 6.482003 1.159868 9.081856 20 C 5.646659 7.874063 2.463316 5.387436 6.877723 21 C 6.531755 8.782646 3.726329 4.831213 7.724893 22 C 7.239125 9.494586 4.871027 3.508717 8.326651 23 C 7.163034 9.378775 5.079506 2.595292 8.156304 24 C 6.363405 8.530933 4.247541 3.509226 7.354442 25 C 5.554172 7.739623 2.868488 4.831980 6.674764 26 C 3.992529 4.275659 4.420515 11.307950 4.589230 27 C 4.332389 4.331975 5.187298 11.481503 4.664548 28 C 5.394011 4.861299 6.538352 12.795949 5.475148 29 C 6.087864 5.318283 7.208759 13.881086 6.152439 30 C 5.851854 5.268603 6.681892 13.747058 6.095284 31 C 4.872671 4.765855 5.351240 12.525782 5.362357 32 H 2.099311 2.151382 6.394598 9.639610 1.080842 33 H 3.231543 2.148777 6.124220 12.220756 3.147861 34 H 3.267480 5.017153 1.925724 8.129040 4.390584 35 H 5.106453 6.100781 3.316510 10.930666 6.141602 36 H 6.956530 8.969989 3.347933 7.718683 8.263731 37 H 6.897225 9.102177 4.065814 5.634882 8.115471 38 H 8.057614 10.296808 5.827834 3.491396 9.115160 39 H 6.624373 8.679241 4.887650 3.492251 7.493437 40 H 5.166256 7.237112 2.525516 5.645478 6.257403 41 H 4.125349 4.412191 4.937494 10.680433 4.472147 42 H 7.023857 6.024981 8.283460 14.883550 6.960034 43 H 6.650944 5.945681 7.440728 14.656866 6.868663 44 H 3.262788 3.968660 4.036809 10.874991 4.124964 45 H 2.522770 4.196157 2.737582 9.113366 3.756317 46 H 5.645340 6.910586 3.002154 9.651475 6.643470 47 H 6.656415 7.875531 3.486570 10.576441 7.732452 48 H 6.074512 6.861000 4.184782 11.331423 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760528 2.549245 1.563830 0.000000 15 C 5.839256 3.921323 2.560290 1.535517 0.000000 16 C 5.443127 2.968063 2.521203 1.506485 2.487519 17 C 7.220870 4.774920 4.810180 3.917144 4.683960 18 C 6.668583 4.355292 4.256150 3.668869 4.359657 19 C 10.330635 8.891763 8.888698 8.909284 9.277117 20 C 7.372814 5.318757 5.261090 4.931365 5.495099 21 C 8.341304 6.338610 6.491759 6.137504 6.787100 22 C 9.212221 7.410170 7.553782 7.333969 7.902551 23 C 9.215839 7.603550 7.587472 7.528034 7.942554 24 C 8.348918 6.779892 6.569539 6.589150 6.879271 25 C 7.384705 5.594740 5.322024 5.229789 5.568173 26 C 3.218337 2.512424 1.526216 2.538104 3.003481 27 C 3.606215 3.567816 2.533173 3.629261 3.682299 28 C 4.237689 4.702583 3.806454 4.778946 4.684900 29 C 4.539523 5.064442 4.351046 5.133806 5.126037 30 C 4.231985 4.383445 3.849076 4.427617 4.658702 31 C 3.575031 3.107891 2.562991 3.125096 3.624950 32 H 3.131939 4.461794 5.200848 6.636531 7.615844 33 H 1.080476 2.854822 3.539248 4.812919 5.838348 34 H 4.375830 2.655586 1.924540 2.487725 3.075453 35 H 4.872433 2.749975 2.166468 1.092105 2.154476 36 H 8.144781 5.732907 5.869198 4.953814 5.683876 37 H 8.579313 6.487932 6.781021 6.303461 7.067060 38 H 10.039800 8.262440 8.510139 8.263334 8.882939 39 H 8.602645 7.243154 6.914253 7.064390 7.216336 40 H 6.852436 5.129368 4.619191 4.608381 4.789518 41 H 3.913672 3.807971 2.725464 3.871171 3.833155 42 H 5.363003 6.109026 5.433901 6.185448 6.093879 43 H 4.886568 5.066517 4.698362 5.102198 5.371716 44 H 2.733438 1.090361 2.190364 2.807752 4.226708 45 H 3.308982 1.090311 2.180513 2.762013 4.198776 46 H 6.023854 4.220626 2.781887 2.169545 1.092037 47 H 6.795308 4.715335 3.510895 2.171498 1.092344 48 H 5.800464 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613637 5.702160 0.000000 20 C 3.596575 2.537505 1.474672 4.227569 0.000000 21 C 4.716926 3.034764 2.503544 3.719573 1.400258 22 C 5.972911 4.411621 3.775457 2.453546 2.420883 23 C 6.316427 5.202698 4.266743 1.435424 2.792144 24 C 5.538500 4.939357 3.764804 2.453768 2.421024 25 C 4.155893 3.756637 2.486857 3.720074 1.399873 26 C 3.866643 6.243128 5.748521 10.258707 6.749528 27 C 4.882183 7.240853 6.554881 10.498125 7.363960 28 C 6.137851 8.534727 7.908918 11.833946 8.745473 29 C 6.585746 8.991437 8.551315 12.879553 9.539208 30 C 5.874217 8.214209 7.955361 12.693979 9.079913 31 C 4.527828 6.848392 6.598258 11.451285 7.747346 32 H 6.812721 8.022387 7.120181 8.897776 7.200368 33 H 5.697676 7.608866 7.193520 11.235552 8.050058 34 H 2.452596 4.194875 3.175121 7.071899 3.772053 35 H 2.120056 4.267352 4.329134 9.790003 5.699092 36 H 3.489688 1.079781 2.208798 6.611415 2.940089 37 H 4.822885 2.753565 2.729236 4.584729 2.161153 38 H 6.859491 5.077099 4.648593 2.675414 3.403667 39 H 6.179939 5.875686 4.633378 2.675762 3.403989 40 H 3.778715 4.023038 2.686531 4.593560 2.150956 41 H 4.904081 7.143392 6.283378 9.740154 6.905389 42 H 7.650927 10.059242 9.629151 13.898191 10.611100 43 H 6.517837 8.773338 8.654935 13.585786 9.854567 44 H 3.356157 5.095533 4.951149 9.787902 6.059434 45 H 2.579629 3.931027 3.509172 8.029954 4.423471 46 H 2.771814 4.805728 4.202346 8.590480 5.102819 47 H 2.697410 4.501036 4.416720 9.468544 5.611719 48 H 3.440361 5.716466 5.412476 10.249647 6.538467 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005831 9.042379 8.997992 7.904701 6.702550 27 C 8.678804 9.581037 9.337512 8.131715 7.056584 28 C 10.062001 10.964331 10.698007 9.472055 8.421347 29 C 10.818288 11.820306 11.680845 10.510347 9.378135 30 C 10.293815 11.396386 11.419520 10.343123 9.121273 31 C 8.937341 10.064356 10.147687 9.121935 7.867672 32 H 7.958755 8.392510 8.116740 7.367778 6.879361 33 H 9.047077 10.005569 10.068136 9.183570 8.136032 34 H 5.091484 5.978193 5.818180 4.709131 3.526670 35 H 6.793389 8.061471 8.385693 7.534677 6.162440 36 H 2.942651 4.262003 5.272419 5.281549 4.281338 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157615 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238914 9.026217 8.650758 7.392220 6.418931 42 H 11.896285 12.887155 12.719681 11.529534 10.419252 43 H 11.021479 12.176224 12.282705 11.252637 9.998044 44 H 6.996737 8.149096 8.469460 7.717597 6.493432 45 H 5.341766 6.429183 6.724700 6.024370 4.851666 46 H 6.461560 7.448722 7.319095 6.159446 4.927958 47 H 6.817044 7.974644 8.117540 7.145077 5.828692 48 H 7.844097 8.946239 8.938056 7.824671 6.542593 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559239 5.492078 6.269248 7.036543 7.090116 33 H 3.050299 3.544691 3.919477 3.900491 3.445977 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040211 4.998743 5.055821 4.099581 36 H 7.296783 8.316049 9.604894 10.031245 9.209542 37 H 8.304555 9.118246 10.487076 11.128994 10.480190 38 H 10.013700 10.597176 11.981353 12.807204 12.337565 39 H 8.131731 8.174300 9.461572 10.592657 10.567062 40 H 5.898148 6.137386 7.480405 8.486078 8.320230 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752844 3.993143 4.928738 4.988028 4.059304 45 H 3.461363 4.469107 5.690042 6.121694 5.431065 46 H 3.332399 3.678412 4.770581 5.475995 5.248155 47 H 4.010129 4.742971 5.666640 5.989800 5.425327 48 H 2.668726 3.205893 3.956602 4.270770 3.875384 31 32 33 34 35 31 C 0.000000 32 H 6.399127 0.000000 33 H 2.983715 4.162756 0.000000 34 H 4.434742 5.026410 4.940799 0.000000 35 H 2.823938 7.125602 4.717501 3.490636 0.000000 36 H 7.846066 8.836562 8.537599 5.235123 5.212421 37 H 9.101540 8.416486 9.218545 5.621960 6.806308 38 H 10.990890 9.139029 10.837209 6.998912 8.928225 39 H 9.422358 7.415629 9.463931 4.995822 8.072154 40 H 7.124653 6.526292 7.564001 2.752176 5.623872 41 H 3.367027 5.154281 4.127974 3.169633 4.522690 42 H 3.386795 7.794864 4.662483 6.930414 6.063094 43 H 2.135611 7.882625 3.961399 6.556478 4.572286 44 H 2.821874 5.161067 2.695777 3.633807 2.562415 45 H 4.113932 4.605663 3.796521 2.540015 3.070407 46 H 4.258870 7.390173 6.180692 2.647537 3.061409 47 H 4.432537 8.586672 6.758142 3.888608 2.512406 48 H 3.076585 7.833206 5.640912 3.742597 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726897 2.457343 0.000000 39 H 6.291901 4.957376 4.303541 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789859 10.064667 7.332319 5.455034 42 H 11.095168 12.212063 13.878562 11.571070 9.507488 43 H 9.719632 11.124166 13.085641 11.528961 9.238511 44 H 5.985606 7.000111 8.945265 8.242317 6.075958 45 H 4.836529 5.447481 7.241168 6.598918 4.561434 46 H 5.816585 6.899046 8.475648 6.380695 4.040629 47 H 5.393004 7.007440 8.908445 7.556083 5.157889 48 H 6.714285 8.125820 9.936728 8.085685 5.700172 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475967 5.984987 4.539084 0.000000 45 H 4.538468 7.176864 6.087658 1.771927 0.000000 46 H 3.518048 6.435845 6.082566 4.762065 4.411483 47 H 4.911869 6.909223 6.005723 4.906643 4.853124 48 H 3.563943 5.171979 4.573537 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319000 0.0729719 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724109558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299545400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 0.000002 -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 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2210 1157. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 0.000002186 0.000001270 2 9 0.000000476 0.000001893 0.000001264 3 9 -0.000001702 -0.000000550 -0.000000614 4 8 -0.000000673 -0.000000551 -0.000000477 5 7 0.000001433 -0.000000224 0.000000074 6 7 0.000001711 -0.000001216 -0.000000312 7 7 0.000001603 -0.000001457 -0.000000374 8 7 -0.000000090 0.000000386 -0.000000284 9 7 -0.000000360 -0.000003025 -0.000002174 10 6 0.000002591 -0.000001723 -0.000000605 11 6 0.000001832 -0.000000559 -0.000000089 12 6 0.000001037 0.000000497 0.000000404 13 6 -0.000000298 0.000000263 0.000000435 14 6 -0.000000401 0.000001163 0.000000779 15 6 -0.000001787 0.000001273 0.000000594 16 6 -0.000000463 0.000001232 0.000000533 17 6 -0.000000278 0.000001226 0.000000743 18 6 -0.000000190 0.000000325 0.000000627 19 6 0.000000444 -0.000002471 -0.000001187 20 6 0.000000190 -0.000000441 -0.000000343 21 6 0.000000558 -0.000000638 0.000000162 22 6 0.000000413 -0.000001034 -0.000000827 23 6 -0.000000225 -0.000001758 -0.000001549 24 6 -0.000000741 -0.000001703 -0.000000848 25 6 -0.000000546 -0.000000854 -0.000000663 26 6 -0.000000318 0.000000587 0.000000045 27 6 -0.000001035 -0.000000127 -0.000000110 28 6 -0.000001057 0.000000069 -0.000000344 29 6 -0.000000650 0.000000718 0.000000323 30 6 -0.000000314 0.000001333 0.000000937 31 6 -0.000000192 0.000001051 0.000000914 32 1 0.000002317 -0.000002355 -0.000000918 33 1 0.000001944 -0.000000190 0.000000342 34 1 -0.000000363 -0.000000229 -0.000000251 35 1 -0.000000163 0.000001891 0.000001043 36 1 0.000000417 0.000001483 0.000001012 37 1 0.000000914 0.000000198 0.000000310 38 1 0.000000957 -0.000001062 -0.000000507 39 1 -0.000001010 -0.000002250 -0.000001605 40 1 -0.000001026 -0.000000991 -0.000000914 41 1 -0.000001134 -0.000000556 -0.000000653 42 1 -0.000000961 0.000000822 0.000000260 43 1 -0.000000098 0.000001929 0.000001165 44 1 0.000001271 0.000001024 0.000000687 45 1 0.000001301 0.000000181 0.000000423 46 1 -0.000002079 0.000000875 0.000000068 47 1 -0.000002035 0.000001867 0.000000742 48 1 -0.000001903 0.000001490 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000467 RMS 0.000000138 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= -2.00D-11 DEPred=-1.50D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00179 0.00324 0.00396 0.00464 0.00597 Eigenvalues --- 0.00843 0.00976 0.01068 0.01378 0.01549 Eigenvalues --- 0.01680 0.01733 0.01847 0.01922 0.01946 Eigenvalues --- 0.02065 0.02119 0.02145 0.02174 0.02178 Eigenvalues --- 0.02200 0.02247 0.02285 0.02355 0.02403 Eigenvalues --- 0.02438 0.02522 0.02611 0.02667 0.03061 Eigenvalues --- 0.03088 0.03440 0.03822 0.04351 0.04735 Eigenvalues --- 0.05016 0.05129 0.05311 0.05514 0.05650 Eigenvalues --- 0.05796 0.06089 0.06713 0.06951 0.07683 Eigenvalues --- 0.07918 0.08417 0.08986 0.09453 0.10591 Eigenvalues --- 0.11584 0.12410 0.13520 0.13709 0.14074 Eigenvalues --- 0.14530 0.14893 0.15323 0.15399 0.15665 Eigenvalues --- 0.15882 0.15916 0.16009 0.16302 0.16832 Eigenvalues --- 0.17404 0.17823 0.19433 0.19624 0.20789 Eigenvalues --- 0.20945 0.21183 0.22067 0.22271 0.22651 Eigenvalues --- 0.22696 0.22991 0.23318 0.23549 0.23968 Eigenvalues --- 0.24357 0.24699 0.25253 0.26753 0.27154 Eigenvalues --- 0.27802 0.28665 0.29249 0.29905 0.30360 Eigenvalues --- 0.31734 0.32713 0.33196 0.33955 0.33975 Eigenvalues --- 0.34281 0.34545 0.34897 0.35014 0.35258 Eigenvalues --- 0.35355 0.35488 0.35587 0.35605 0.35682 Eigenvalues --- 0.35849 0.35944 0.36070 0.36213 0.36956 Eigenvalues --- 0.37357 0.37694 0.38036 0.38871 0.40502 Eigenvalues --- 0.41196 0.41944 0.42944 0.44094 0.44465 Eigenvalues --- 0.45313 0.45774 0.46055 0.46920 0.47519 Eigenvalues --- 0.47769 0.48661 0.49087 0.50456 0.51140 Eigenvalues --- 0.51747 0.52728 0.54313 0.55434 0.59614 Eigenvalues --- 0.62521 0.65498 1.27336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-1.40583028D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31281 0.66744 0.00697 0.01273 0.00005 Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.203691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927844 6.677454 2 9 0 -2.006626 10.812462 2.835604 3 9 0 2.412504 9.468878 0.000283 4 8 0 1.072985 8.393383 4.471681 5 7 0 1.117140 11.170044 5.084234 6 7 0 2.152188 10.906926 5.913894 7 7 0 2.698839 12.551830 4.461764 8 7 0 -0.511457 7.358168 6.486299 9 7 0 3.789874 4.281597 11.978324 10 6 0 3.071495 11.760082 5.502119 11 6 0 1.463196 12.146025 4.227236 12 6 0 -0.104856 10.396216 5.145466 13 6 0 -0.064431 9.169045 4.193657 14 6 0 -1.365226 8.319591 4.372327 15 6 0 -1.373934 7.104411 3.433670 16 6 0 -1.499473 7.859419 5.800513 17 6 0 -2.209292 7.235682 8.040667 18 6 0 -0.891001 7.007040 7.765397 19 6 0 2.997851 4.743953 11.268240 20 6 0 0.109620 6.428804 8.681400 21 6 0 -0.108409 6.398266 10.064242 22 6 0 0.832828 5.843370 10.916329 23 6 0 2.017471 5.315897 10.389502 24 6 0 2.251192 5.348624 9.010396 25 6 0 1.300488 5.902353 8.167268 26 6 0 0.062703 9.652297 2.751560 27 6 0 1.188243 9.325186 1.997435 28 6 0 1.313650 9.799294 0.701843 29 6 0 0.353470 10.599923 0.105926 30 6 0 -0.775087 10.932404 0.846879 31 6 0 -0.898895 10.457702 2.141351 32 1 0 4.042813 11.817527 5.972719 33 1 0 0.793178 12.525531 3.469293 34 1 0 0.904147 7.946037 5.320583 35 1 0 -2.219751 8.957269 4.136010 36 1 0 -2.757818 7.022092 8.945888 37 1 0 -1.011553 6.825389 10.485915 38 1 0 0.658256 5.825208 11.985884 39 1 0 3.169852 4.940071 8.605222 40 1 0 1.475252 5.923984 7.098105 41 1 0 1.961433 8.705053 2.430499 42 1 0 0.486045 10.953362 -0.909329 43 1 0 -1.558311 11.555723 0.432447 44 1 0 -0.946316 11.045114 4.900998 45 1 0 -0.210028 10.061566 6.177806 46 1 0 -0.494884 6.482314 3.614805 47 1 0 -2.270649 6.503218 3.600053 48 1 0 -1.365162 7.426836 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649054 4.244137 4.790031 0.000000 5 N 5.471999 3.865504 5.515296 2.843768 0.000000 6 N 5.994168 5.174991 6.091514 3.092339 1.352365 7 N 7.660718 5.273633 5.430598 4.464995 2.190564 8 N 2.553175 5.243592 7.421121 2.764202 4.375902 9 N 9.348826 12.642822 13.125490 8.979864 10.105577 10 C 7.269425 5.813399 5.996172 4.048520 2.083813 11 C 6.607083 3.969218 5.092684 3.780786 1.344150 12 C 4.096430 3.020836 5.802582 2.419222 1.447700 13 C 4.035573 2.883964 4.879497 1.404515 2.488621 14 C 2.848938 2.997886 5.891254 2.441349 3.846302 15 C 3.717698 3.808887 5.631692 2.954035 5.045710 16 C 1.733227 4.215252 7.178899 2.944223 4.280182 17 C 1.717993 6.318790 9.539179 4.985105 5.940105 18 C 2.539595 6.326825 8.790380 4.077714 5.343395 19 C 8.191566 11.531736 12.232513 7.950890 9.114474 20 C 3.986056 7.607121 9.481936 4.744404 6.036063 21 C 4.704286 8.679951 10.819747 6.054165 7.005164 22 C 6.078602 9.902146 11.610329 6.934964 7.903646 23 C 6.760587 10.171871 11.195497 6.736733 7.951572 24 C 6.292508 9.279580 9.908816 5.590945 7.112648 25 C 4.975486 7.966983 8.980886 4.462550 6.106331 26 C 5.265281 2.373851 3.622808 2.358887 2.976031 27 C 6.429403 3.622389 2.346929 2.646401 3.596788 28 C 7.599787 4.074761 1.344932 4.030656 4.595967 29 C 7.843678 3.614743 2.351605 4.944324 5.068706 30 C 6.923998 2.342242 3.608237 4.795955 4.646738 31 C 5.600119 1.354588 4.065380 3.685127 3.637635 32 H 8.070177 6.888204 6.621483 4.774699 3.125411 33 H 6.765023 3.342913 4.898916 4.261188 2.133150 34 H 4.126563 4.781644 5.735833 0.974300 3.239668 35 H 2.848936 2.275570 6.230872 3.357492 4.114651 36 H 2.453864 7.229576 10.618043 6.047645 6.865362 37 H 4.432333 8.684134 11.342869 6.555525 7.251588 38 H 6.777282 10.756483 12.649440 7.951777 8.741317 39 H 7.114968 9.724680 9.753391 5.779998 7.444699 40 H 4.914968 7.361359 7.988979 3.627376 5.630726 41 H 6.571625 4.511184 2.587052 2.247867 3.719049 42 H 8.877849 4.500865 2.596601 5.987759 6.030591 43 H 7.363404 2.555110 4.506558 5.765373 5.380141 44 H 4.130586 2.333289 6.146804 3.360590 2.075340 45 H 3.542157 3.868065 6.737265 2.709210 2.045972 46 H 4.208269 4.652171 5.516996 2.616225 5.170363 47 H 3.467222 4.384482 6.609494 3.938572 5.954761 48 H 4.613240 3.474537 4.914461 3.348394 5.237535 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473963 6.432641 0.000000 9 N 9.129858 11.228792 7.624243 0.000000 10 C 1.320060 1.359439 5.760470 9.918923 0.000000 11 C 2.203382 1.321550 5.650327 11.284592 2.088278 12 C 2.438351 3.602058 3.345579 9.962200 3.475132 13 C 3.300432 4.376160 2.955557 9.967139 4.273123 14 C 4.630652 5.868260 2.474294 10.036515 5.726946 15 C 5.748406 6.878868 3.182264 10.375178 6.761331 16 C 4.757603 6.437141 1.302970 8.885007 6.016474 17 C 6.084711 8.072157 2.305148 7.760267 7.402779 18 C 5.281873 7.385502 1.379651 6.862024 6.589022 19 C 8.207704 10.362454 6.482000 1.159868 9.081830 20 C 5.646659 7.874060 2.463315 5.387437 6.877721 21 C 6.531746 8.782639 3.726330 4.831212 7.724884 22 C 7.239107 9.494569 4.871025 3.508716 8.326631 23 C 7.163018 9.378756 5.079502 2.595292 8.156286 24 C 6.363400 8.530921 4.247537 3.509229 7.354434 25 C 5.554173 7.739618 2.868484 4.831981 6.674764 26 C 3.992543 4.275664 4.420516 11.307935 4.589244 27 C 4.332407 4.331980 5.187296 11.481482 4.664566 28 C 5.394021 4.861297 6.538352 12.795925 5.475158 29 C 6.087867 5.318273 7.208761 13.881064 6.152441 30 C 5.851857 5.268595 6.681894 13.747042 6.095285 31 C 4.872678 4.765856 5.351242 12.525768 5.362365 32 H 2.099312 2.151383 6.394609 9.639580 1.080843 33 H 3.231542 2.148775 6.124218 12.220730 3.147860 34 H 3.267490 5.017153 1.925725 8.129025 4.390592 35 H 5.106456 6.100780 3.316512 10.930663 6.141605 36 H 6.956515 8.969977 3.347934 7.718695 8.263715 37 H 6.897216 9.102171 4.065818 5.634879 8.115461 38 H 8.057590 10.296786 5.827833 3.491392 9.115134 39 H 6.624368 8.679226 4.887644 3.492253 7.493429 40 H 5.166267 7.237113 2.525510 5.645480 6.257412 41 H 4.125370 4.412199 4.937489 10.680409 4.472169 42 H 7.023857 6.024965 8.283462 14.883525 6.960030 43 H 6.650940 5.945667 7.440732 14.656851 6.868657 44 H 3.262787 3.968661 4.036812 10.874980 4.124964 45 H 2.522767 4.196156 2.737588 9.113356 3.756316 46 H 5.645352 6.910588 3.002144 9.651464 6.643482 47 H 6.656426 7.875536 3.486562 10.576435 7.732463 48 H 6.074528 6.861009 4.184777 11.331413 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346219 1.553552 0.000000 14 C 4.760527 2.549245 1.563830 0.000000 15 C 5.839257 3.921324 2.560291 1.535518 0.000000 16 C 5.443124 2.968060 2.521201 1.506484 2.487518 17 C 7.220865 4.774915 4.810177 3.917145 4.683960 18 C 6.668583 4.355293 4.256150 3.668870 4.359652 19 C 10.330613 8.891750 8.888685 8.909278 9.277109 20 C 7.372812 5.318758 5.261088 4.931364 5.495093 21 C 8.341302 6.338610 6.491757 6.137505 6.787096 22 C 9.212209 7.410163 7.553774 7.333967 7.902545 23 C 9.215823 7.603540 7.587461 7.528028 7.942544 24 C 8.348905 6.779885 6.569528 6.589143 6.879259 25 C 7.384698 5.594737 5.322017 5.229784 5.568162 26 C 3.218334 2.512424 1.526217 2.538104 3.003485 27 C 3.606209 3.567816 2.533172 3.629261 3.682304 28 C 4.237676 4.702580 3.806453 4.778949 4.684910 29 C 4.539506 5.064437 4.351045 5.133810 5.126051 30 C 4.231973 4.383441 3.849076 4.427622 4.658715 31 C 3.575028 3.107890 2.562991 3.125098 3.624956 32 H 3.131939 4.461796 5.200862 6.636542 7.615863 33 H 1.080475 2.854821 3.539236 4.812911 5.838337 34 H 4.375825 2.655585 1.924540 2.487727 3.075456 35 H 4.872431 2.749973 2.166467 1.092105 2.154477 36 H 8.144773 5.732899 5.869194 4.953814 5.683877 37 H 8.579313 6.487935 6.781023 6.303466 7.067060 38 H 10.039785 8.262432 8.510131 8.263333 8.882935 39 H 8.602628 7.243145 6.914240 7.064381 7.216323 40 H 6.852433 5.129367 4.619184 4.608374 4.789505 41 H 3.913667 3.807969 2.725462 3.871168 3.833155 42 H 5.362981 6.109019 5.433900 6.185454 6.093897 43 H 4.886551 5.066512 4.698363 5.102205 5.371733 44 H 2.733443 1.090361 2.190363 2.807749 4.226707 45 H 3.308984 1.090311 2.180514 2.762013 4.198777 46 H 6.023850 4.220625 2.781884 2.169543 1.092036 47 H 6.795310 4.715337 3.510897 2.171500 1.092344 48 H 5.800466 4.242360 2.824890 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734862 6.613643 5.702161 0.000000 20 C 3.596575 2.537508 1.474673 4.227569 0.000000 21 C 4.716928 3.034770 2.503546 3.719572 1.400258 22 C 5.972910 4.411628 3.775458 2.453545 2.420882 23 C 6.316425 5.202704 4.266743 1.435425 2.792144 24 C 5.538496 4.939361 3.764803 2.453770 2.421024 25 C 4.155890 3.756640 2.486856 3.720075 1.399874 26 C 3.866642 6.243127 5.748521 10.258692 6.749526 27 C 4.882181 7.240851 6.554880 10.498104 7.363956 28 C 6.137851 8.534727 7.908917 11.833923 8.745468 29 C 6.585748 8.991439 8.551316 12.879533 9.539205 30 C 5.874219 8.214211 7.955363 12.693964 9.079913 31 C 4.527828 6.848392 6.598259 11.451273 7.747345 32 H 6.812724 8.022376 7.120182 8.897748 7.200367 33 H 5.697669 7.608862 7.193519 11.235529 8.050055 34 H 2.452596 4.194873 3.175120 7.071884 3.772049 35 H 2.120058 4.267355 4.329137 9.790000 5.699094 36 H 3.489690 1.079781 2.208799 6.611427 2.940093 37 H 4.822891 2.753572 2.729239 4.584727 2.161153 38 H 6.859492 5.077106 4.648595 2.675412 3.403666 39 H 6.179934 5.875691 4.633378 2.675763 3.403990 40 H 3.778710 4.023038 2.686530 4.593561 2.150957 41 H 4.904076 7.143388 6.283373 9.740130 6.905381 42 H 7.650930 10.059245 9.629153 13.898169 10.611098 43 H 6.517841 8.773343 8.654940 13.585773 9.854569 44 H 3.356153 5.095527 4.951150 9.787893 6.059435 45 H 2.579626 3.931021 3.509174 8.029944 4.423473 46 H 2.771811 4.805727 4.202340 8.590469 5.102810 47 H 2.697410 4.501036 4.416714 9.468537 5.611712 48 H 3.440359 5.716466 5.412472 10.249638 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407554 1.386117 0.000000 26 C 8.005830 9.042371 8.997980 7.904689 6.702543 27 C 8.678798 9.581025 9.337495 8.131699 7.056573 28 C 10.061995 10.964317 10.697988 9.472038 8.421336 29 C 10.818285 11.820295 11.680829 10.510332 9.378125 30 C 10.293815 11.396380 11.419508 10.343112 9.121267 31 C 8.937342 10.064351 10.147676 9.121924 7.867665 32 H 7.958743 8.392487 8.116721 7.367774 6.879365 33 H 9.047076 10.005558 10.068118 9.183552 8.136020 34 H 5.091479 5.978182 5.818166 4.709119 3.526662 35 H 6.793393 8.061472 8.385691 7.534673 6.162438 36 H 2.942659 4.262014 5.272430 5.281557 4.281344 37 H 1.084394 2.133391 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872730 3.390732 2.142424 1.083568 41 H 8.238904 9.026200 8.650737 7.392200 6.418917 42 H 11.896282 12.887143 12.719664 11.529517 10.419243 43 H 11.021481 12.176219 12.282695 11.252627 9.998039 44 H 6.996740 8.149092 8.469453 7.717591 6.493430 45 H 5.341767 6.429178 6.724694 6.024367 4.851666 46 H 6.461552 7.448712 7.319083 6.159431 4.927944 47 H 6.817040 7.974639 8.117532 7.145065 5.828680 48 H 7.844094 8.946232 8.938046 7.824658 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394884 2.378960 2.720485 2.394076 1.384315 32 H 5.559258 5.492105 6.269267 7.036552 7.090122 33 H 3.050280 3.544665 3.919443 3.900455 3.445949 34 H 3.196753 3.609166 4.993498 5.876990 5.634913 35 H 2.758507 4.040209 4.998743 5.055824 4.099584 36 H 7.296781 8.316047 9.604894 10.031247 9.209544 37 H 8.304558 9.118244 10.487075 11.128996 10.480195 38 H 10.013692 10.597162 11.981339 12.807193 12.337558 39 H 8.131716 8.174280 9.461550 10.592637 10.567047 40 H 5.898141 6.137376 7.480395 8.486069 8.320223 41 H 2.146050 1.081634 2.145981 3.402898 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752842 3.993141 4.928733 4.988021 4.059298 45 H 3.461364 4.469107 5.690040 6.121690 5.431061 46 H 3.332400 3.678413 4.770587 5.476006 5.248164 47 H 4.010134 4.742976 5.666652 5.989817 5.425344 48 H 2.668731 3.205900 3.956616 4.270788 3.875400 31 32 33 34 35 31 C 0.000000 32 H 6.399139 0.000000 33 H 2.983699 4.162756 0.000000 34 H 4.434742 5.026424 4.940785 0.000000 35 H 2.823937 7.125607 4.717494 3.490637 0.000000 36 H 7.846064 8.836544 8.537594 5.235121 5.212423 37 H 9.101545 8.416471 9.218550 5.621957 6.806317 38 H 10.990884 9.138997 10.837198 6.998900 8.928228 39 H 9.422345 7.415628 9.463908 4.995808 8.072147 40 H 7.124646 6.526309 7.563989 2.752170 5.623867 41 H 3.367026 5.154314 4.127949 3.169629 4.522686 42 H 3.386796 7.794867 4.662443 6.930413 6.063098 43 H 2.135611 7.882623 3.961372 6.556479 4.572291 44 H 2.821870 5.161067 2.695784 3.633806 2.562409 45 H 4.113931 4.605661 3.796523 2.540016 3.070405 46 H 4.258873 7.390192 6.180675 2.647537 3.061409 47 H 4.432546 8.586689 6.758135 3.888609 2.512411 48 H 3.076593 7.833230 5.640902 3.742600 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726910 2.457342 0.000000 39 H 6.291910 4.957376 4.303540 0.000000 40 H 4.747528 4.298137 4.956573 2.472075 0.000000 41 H 8.219123 8.789853 10.064649 7.332297 5.455022 42 H 11.095171 12.212065 13.878549 11.571049 9.507480 43 H 9.719635 11.124173 13.085637 11.528948 9.238506 44 H 5.985598 7.000117 8.945260 8.242309 6.075956 45 H 4.836519 5.447484 7.241161 6.598913 4.561437 46 H 5.816586 6.899043 8.475640 6.380679 4.040612 47 H 5.393006 7.007440 8.908443 7.556070 5.157873 48 H 6.714286 8.125821 9.936723 8.085671 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518450 0.000000 44 H 4.475964 5.984979 4.539076 0.000000 45 H 4.538467 7.176859 6.087654 1.771927 0.000000 46 H 3.518046 6.435859 6.082578 4.762061 4.411480 47 H 4.911869 6.909245 6.005744 4.906643 4.853124 48 H 3.563945 5.172001 4.573557 4.424021 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318995 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728937160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304372843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000003 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 9.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3366 3323. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3287 3002. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001766 0.000001253 2 9 0.000000522 0.000001657 0.000001084 3 9 -0.000001202 -0.000000924 -0.000001101 4 8 0.000000363 -0.000000742 0.000000155 5 7 0.000001285 -0.000000820 -0.000000078 6 7 0.000001994 -0.000001101 -0.000000511 7 7 0.000003305 -0.000001331 0.000000213 8 7 0.000000205 0.000000475 0.000000355 9 7 0.000000073 -0.000003169 -0.000001829 10 6 0.000001806 -0.000001474 -0.000000944 11 6 0.000001201 -0.000001138 0.000000369 12 6 0.000000819 0.000000211 0.000000252 13 6 -0.000000667 0.000000620 -0.000000004 14 6 -0.000000628 0.000001377 0.000000588 15 6 -0.000001598 0.000001860 0.000000377 16 6 -0.000000842 0.000001035 0.000001145 17 6 0.000000592 0.000001373 0.000000827 18 6 -0.000000371 0.000000510 0.000000267 19 6 -0.000000377 -0.000002371 -0.000002027 20 6 0.000000250 -0.000000453 -0.000000650 21 6 0.000000399 0.000000154 -0.000000125 22 6 0.000000659 -0.000001632 -0.000000654 23 6 0.000000034 -0.000001761 -0.000000987 24 6 -0.000000088 -0.000001587 -0.000000449 25 6 -0.000001217 -0.000000940 -0.000000925 26 6 -0.000000402 0.000000214 0.000000612 27 6 -0.000000816 -0.000000141 0.000000149 28 6 -0.000001514 0.000000712 -0.000000146 29 6 -0.000000649 0.000000574 0.000000017 30 6 -0.000000601 0.000001337 0.000001298 31 6 -0.000000058 0.000002010 0.000000483 32 1 0.000002161 -0.000002568 -0.000001197 33 1 0.000001364 0.000000377 -0.000000015 34 1 -0.000000510 -0.000000283 -0.000000525 35 1 -0.000000237 0.000001600 0.000001255 36 1 0.000000468 0.000001461 0.000000879 37 1 0.000000803 0.000000162 0.000000195 38 1 0.000000825 -0.000001079 -0.000000486 39 1 -0.000001174 -0.000002331 -0.000001694 40 1 -0.000000970 -0.000000871 -0.000000842 41 1 -0.000000904 -0.000000666 -0.000000598 42 1 -0.000001143 0.000000799 0.000000327 43 1 -0.000000096 0.000001697 0.000001103 44 1 0.000001459 0.000001174 0.000000818 45 1 0.000001344 0.000000166 0.000000372 46 1 -0.000001903 0.000000588 0.000000018 47 1 -0.000002044 0.000002035 0.000000875 48 1 -0.000001900 0.000001440 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000932 RMS 0.000000217 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 4.37D-11 DEPred=-3.20D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00190 0.00293 0.00383 0.00570 0.00688 Eigenvalues --- 0.00895 0.01001 0.01318 0.01456 0.01611 Eigenvalues --- 0.01700 0.01849 0.01913 0.01968 0.02006 Eigenvalues --- 0.02090 0.02137 0.02147 0.02185 0.02207 Eigenvalues --- 0.02239 0.02283 0.02294 0.02373 0.02402 Eigenvalues --- 0.02458 0.02599 0.02711 0.02959 0.03002 Eigenvalues --- 0.03165 0.03505 0.03989 0.04409 0.04803 Eigenvalues --- 0.05108 0.05306 0.05412 0.05507 0.05722 Eigenvalues --- 0.05866 0.06058 0.06460 0.06916 0.07590 Eigenvalues --- 0.08057 0.08581 0.09011 0.09441 0.11337 Eigenvalues --- 0.11890 0.12544 0.13519 0.13743 0.14391 Eigenvalues --- 0.14653 0.14994 0.15381 0.15424 0.15669 Eigenvalues --- 0.15881 0.15912 0.15997 0.16609 0.16945 Eigenvalues --- 0.17737 0.18478 0.19186 0.19715 0.20532 Eigenvalues --- 0.21093 0.21429 0.22099 0.22237 0.22666 Eigenvalues --- 0.22851 0.23155 0.23493 0.23874 0.24255 Eigenvalues --- 0.24641 0.24953 0.25886 0.27213 0.27647 Eigenvalues --- 0.28458 0.29079 0.29242 0.30171 0.30423 Eigenvalues --- 0.31574 0.32637 0.33540 0.33856 0.34176 Eigenvalues --- 0.34297 0.34515 0.34890 0.34993 0.35096 Eigenvalues --- 0.35380 0.35484 0.35565 0.35633 0.35708 Eigenvalues --- 0.35737 0.35831 0.36089 0.36176 0.36479 Eigenvalues --- 0.37331 0.38005 0.38728 0.39864 0.40323 Eigenvalues --- 0.41547 0.42379 0.42862 0.43662 0.44579 Eigenvalues --- 0.44727 0.45464 0.46083 0.47136 0.47661 Eigenvalues --- 0.47874 0.48616 0.49264 0.49974 0.50452 Eigenvalues --- 0.51657 0.52549 0.53597 0.55438 0.59678 Eigenvalues --- 0.61205 0.63890 1.26878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-2.55914336D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21359 0.31291 0.47521 0.00094 -0.00264 Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.406788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927843 6.677456 2 9 0 -2.006628 10.812458 2.835605 3 9 0 2.412500 9.468878 0.000278 4 8 0 1.072990 8.393388 4.471684 5 7 0 1.117142 11.170049 5.084226 6 7 0 2.152194 10.906932 5.913881 7 7 0 2.698837 12.551837 4.461752 8 7 0 -0.511451 7.358170 6.486302 9 7 0 3.789863 4.281583 11.978334 10 6 0 3.071498 11.760088 5.502102 11 6 0 1.463191 12.146032 4.227229 12 6 0 -0.104854 10.396221 5.145463 13 6 0 -0.064428 9.169048 4.193658 14 6 0 -1.365222 8.319593 4.372330 15 6 0 -1.373928 7.104414 3.433672 16 6 0 -1.499469 7.859421 5.800516 17 6 0 -2.209287 7.235682 8.040668 18 6 0 -0.890996 7.007040 7.765399 19 6 0 2.997842 4.743941 11.268248 20 6 0 0.109623 6.428802 8.681402 21 6 0 -0.108413 6.398260 10.064243 22 6 0 0.832819 5.843357 10.916333 23 6 0 2.017465 5.315887 10.389509 24 6 0 2.251193 5.348620 9.010405 25 6 0 1.300491 5.902352 8.167274 26 6 0 0.062705 9.652299 2.751561 27 6 0 1.188245 9.325191 1.997435 28 6 0 1.313648 9.799298 0.701842 29 6 0 0.353464 10.599922 0.105924 30 6 0 -0.775092 10.932401 0.846880 31 6 0 -0.898896 10.457702 2.141353 32 1 0 4.042818 11.817531 5.972696 33 1 0 0.793169 12.525542 3.469291 34 1 0 0.904150 7.946040 5.320584 35 1 0 -2.219749 8.957269 4.136015 36 1 0 -2.757815 7.022088 8.945888 37 1 0 -1.011559 6.825381 10.485912 38 1 0 0.658241 5.825191 11.985887 39 1 0 3.169853 4.940067 8.605233 40 1 0 1.475261 5.923986 7.098112 41 1 0 1.961438 8.705060 2.430498 42 1 0 0.486034 10.953358 -0.909332 43 1 0 -1.558320 11.555714 0.432445 44 1 0 -0.946314 11.045120 4.900995 45 1 0 -0.210025 10.061573 6.177804 46 1 0 -0.494880 6.482315 3.614808 47 1 0 -2.270645 6.503222 3.600054 48 1 0 -1.365155 7.426840 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649055 4.244137 4.790035 0.000000 5 N 5.472003 3.865502 5.515294 2.843766 0.000000 6 N 5.994174 5.174989 6.091507 3.092331 1.352365 7 N 7.660722 5.273632 5.430596 4.464994 2.190564 8 N 2.553176 5.243591 7.421124 2.764202 4.375906 9 N 9.348825 12.642829 13.125508 8.979874 10.105598 10 C 7.269430 5.813396 5.996165 4.048514 2.083813 11 C 6.607085 3.969217 5.092686 3.780787 1.344149 12 C 4.096433 3.020835 5.802583 2.419222 1.447700 13 C 4.035573 2.883963 4.879498 1.404517 2.488619 14 C 2.848937 2.997883 5.891254 2.441350 3.846300 15 C 3.717697 3.808881 5.631689 2.954036 5.045706 16 C 1.733226 4.215251 7.178900 2.944225 4.280185 17 C 1.717993 6.318788 9.539180 4.985106 5.940111 18 C 2.539595 6.326825 8.790383 4.077716 5.343402 19 C 8.191564 11.531743 12.232531 7.950900 9.114496 20 C 3.986055 7.607122 9.481941 4.744407 6.036074 21 C 4.704282 8.679952 10.819754 6.054170 7.005178 22 C 6.078598 9.902150 11.610342 6.934972 7.903667 23 C 6.760585 10.171877 11.195513 6.736743 7.951592 24 C 6.292508 9.279586 9.908831 5.590954 7.112664 25 C 4.975487 7.966987 8.980896 4.462556 6.106344 26 C 5.265281 2.373851 3.622808 2.358888 2.976026 27 C 6.429404 3.622389 2.346930 2.646403 3.596782 28 C 7.599787 4.074760 1.344933 4.030658 4.595962 29 C 7.843676 3.614742 2.351606 4.944326 5.068702 30 C 6.923995 2.342241 3.608237 4.795956 4.646733 31 C 5.600118 1.354588 4.065380 3.685128 3.637630 32 H 8.070182 6.888201 6.621471 4.774690 3.125411 33 H 6.765024 3.342914 4.898926 4.261195 2.133151 34 H 4.126562 4.781642 5.735836 0.974299 3.239671 35 H 2.848933 2.275569 6.230874 3.357493 4.114649 36 H 2.453863 7.229574 10.618044 6.047646 6.865369 37 H 4.432326 8.684132 11.342873 6.555527 7.251601 38 H 6.777277 10.756487 12.649454 7.951786 8.741339 39 H 7.114969 9.724687 9.753408 5.780008 7.444716 40 H 4.914972 7.361363 7.988987 3.627381 5.630734 41 H 6.571628 4.511185 2.587052 2.247870 3.719044 42 H 8.877846 4.500863 2.596602 5.987762 6.030588 43 H 7.363400 2.555109 4.506558 5.765375 5.380139 44 H 4.130592 2.333289 6.146803 3.360592 2.075338 45 H 3.542162 3.868063 6.737266 2.709209 2.045972 46 H 4.208268 4.652169 5.516995 2.616229 5.170363 47 H 3.467220 4.384472 6.609489 3.938573 5.954757 48 H 4.613240 3.474532 4.914455 3.348394 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473967 6.432646 0.000000 9 N 9.129884 11.228822 7.624245 0.000000 10 C 1.320060 1.359438 5.760474 9.918955 0.000000 11 C 2.203382 1.321551 5.650331 11.284617 2.088278 12 C 2.438352 3.602059 3.345583 9.962215 3.475132 13 C 3.300427 4.376159 2.955558 9.967149 4.273119 14 C 4.630649 5.868259 2.474294 10.036518 5.726943 15 C 5.748401 6.878865 3.182264 10.375180 6.761325 16 C 4.757606 6.437144 1.302971 8.885009 6.016477 17 C 6.084720 8.072164 2.305148 7.760265 7.402787 18 C 5.281882 7.385510 1.379651 6.862024 6.589032 19 C 8.207730 10.362483 6.482002 1.159868 9.081861 20 C 5.646673 7.874074 2.463316 5.387437 6.877737 21 C 6.531766 8.782658 3.726330 4.831213 7.724906 22 C 7.239134 9.494595 4.871026 3.508717 8.326661 23 C 7.163042 9.378782 5.079505 2.595292 8.156314 24 C 6.363418 8.530942 4.247539 3.509227 7.354455 25 C 5.554187 7.739633 2.868486 4.831981 6.674779 26 C 3.992535 4.275660 4.420517 11.307945 4.589236 27 C 4.332395 4.331973 5.187298 11.481495 4.664554 28 C 5.394012 4.861290 6.538354 12.795940 5.475147 29 C 6.087860 5.318268 7.208762 13.881078 6.152433 30 C 5.851850 5.268591 6.681894 13.747053 6.095278 31 C 4.872671 4.765851 5.351243 12.525778 5.362357 32 H 2.099312 2.151382 6.394612 9.639615 1.080842 33 H 3.231543 2.148777 6.124224 12.220754 3.147861 34 H 3.267490 5.017157 1.925725 8.129035 4.390593 35 H 5.106454 6.100779 3.316511 10.930665 6.141603 36 H 6.956526 8.969986 3.347934 7.718690 8.263727 37 H 6.897236 9.102189 4.065816 5.634881 8.115482 38 H 8.057620 10.296815 5.827833 3.491395 9.115167 39 H 6.624386 8.679248 4.887647 3.492251 7.493450 40 H 5.166274 7.237123 2.525514 5.645479 6.257420 41 H 4.125359 4.412193 4.937493 10.680424 4.472157 42 H 7.023851 6.024962 8.283463 14.883541 6.960024 43 H 6.650938 5.945667 7.440731 14.656861 6.868654 44 H 3.262788 3.968659 4.036819 10.874995 4.124963 45 H 2.522769 4.196156 2.737593 9.113371 3.756317 46 H 5.645349 6.910589 3.002145 9.651467 6.643480 47 H 6.656422 7.875532 3.486563 10.576436 7.732459 48 H 6.074519 6.861002 4.184777 11.331416 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346219 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839254 3.921323 2.560289 1.535517 0.000000 16 C 5.443126 2.968063 2.521202 1.506484 2.487518 17 C 7.220870 4.774920 4.810178 3.917143 4.683959 18 C 6.668590 4.355299 4.256152 3.668869 4.359652 19 C 10.330637 8.891766 8.888695 8.909281 9.277111 20 C 7.372824 5.318767 5.261092 4.931364 5.495093 21 C 8.341317 6.338620 6.491762 6.137504 6.787095 22 C 9.212230 7.410177 7.553782 7.333968 7.902544 23 C 9.215845 7.603555 7.587470 7.528031 7.942547 24 C 8.348924 6.779897 6.569538 6.589148 6.879264 25 C 7.384712 5.594747 5.322024 5.229787 5.568165 26 C 3.218332 2.512422 1.526216 2.538104 3.003482 27 C 3.606206 3.567814 2.533173 3.629262 3.682303 28 C 4.237673 4.702578 3.806453 4.778949 4.684908 29 C 4.539504 5.064435 4.351045 5.133810 5.126047 30 C 4.231970 4.383438 3.849075 4.427620 4.658710 31 C 3.575023 3.107887 2.562991 3.125098 3.624953 32 H 3.131939 4.461796 5.200857 6.636538 7.615855 33 H 1.080476 2.854821 3.539241 4.812913 5.838339 34 H 4.375830 2.655588 1.924541 2.487725 3.075453 35 H 4.872430 2.749973 2.166467 1.092105 2.154476 36 H 8.144780 5.732905 5.869196 4.953813 5.683876 37 H 8.579326 6.487943 6.781025 6.303462 7.067055 38 H 10.039808 8.262446 8.510139 8.263333 8.882933 39 H 8.602648 7.243158 6.914250 7.064387 7.216328 40 H 6.852443 5.129375 4.619191 4.608379 4.789510 41 H 3.913666 3.807969 2.725464 3.871171 3.833157 42 H 5.362981 6.109018 5.433901 6.185453 6.093891 43 H 4.886552 5.066510 4.698362 5.102202 5.371725 44 H 2.733438 1.090361 2.190364 2.807752 4.226707 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023852 4.220626 2.781886 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800461 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034765 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420883 23 C 6.316426 5.202701 4.266743 1.435424 2.792145 24 C 5.538499 4.939360 3.764804 2.453768 2.421024 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866642 6.243127 5.748523 10.258702 6.749529 27 C 4.882183 7.240852 6.554882 10.498118 7.363960 28 C 6.137852 8.534728 7.908919 11.833938 8.745473 29 C 6.585748 8.991438 8.551318 12.879547 9.539209 30 C 5.874218 8.214210 7.955363 12.693975 9.079915 31 C 4.527829 6.848392 6.598260 11.451282 7.747348 32 H 6.812725 8.022386 7.120192 8.897782 7.200383 33 H 5.697673 7.608866 7.193526 11.235552 8.050067 34 H 2.452595 4.194873 3.175121 7.071895 3.772053 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822886 2.753564 2.729236 4.584729 2.161153 38 H 6.859490 5.077100 4.648593 2.675414 3.403667 39 H 6.179938 5.875690 4.633378 2.675762 3.403989 40 H 3.778713 4.023040 2.686531 4.593561 2.150956 41 H 4.904081 7.143391 6.283377 9.740146 6.905388 42 H 7.650930 10.059244 9.629154 13.898184 10.611101 43 H 6.517839 8.773340 8.654939 13.585783 9.854570 44 H 3.356158 5.095534 4.951158 9.787908 6.059445 45 H 2.579629 3.931027 3.509181 8.029959 4.423483 46 H 2.771812 4.805725 4.202339 8.590471 5.102809 47 H 2.697410 4.501035 4.416714 9.468538 5.611712 48 H 3.440360 5.716466 5.412472 10.249640 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042378 8.997989 7.904699 6.702549 27 C 8.678804 9.581035 9.337507 8.131711 7.056581 28 C 10.062002 10.964328 10.698001 9.472051 8.421344 29 C 10.818290 11.820305 11.680840 10.510343 9.378133 30 C 10.293818 11.396386 11.419517 10.343121 9.121273 31 C 8.937345 10.064357 10.147685 9.121933 7.867671 32 H 7.958768 8.392520 8.116752 7.367795 6.879380 33 H 9.047090 10.005578 10.068140 9.183571 8.136035 34 H 5.091484 5.978190 5.818176 4.709128 3.526668 35 H 6.793391 8.061471 8.385692 7.534676 6.162439 36 H 2.942653 4.262007 5.272425 5.281554 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238913 9.026213 8.650751 7.392214 6.418927 42 H 11.896287 12.887153 12.719677 11.529530 10.419251 43 H 11.021483 12.176225 12.282703 11.252635 9.998044 44 H 6.996751 8.149106 8.469468 7.717604 6.493441 45 H 5.341778 6.429192 6.724708 6.024379 4.851677 46 H 6.461551 7.448712 7.319085 6.159436 4.927947 47 H 6.817037 7.974637 8.117534 7.145070 5.828684 48 H 7.844092 8.946232 8.938049 7.824663 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492089 6.269253 7.036541 7.090113 33 H 3.050285 3.544671 3.919448 3.900460 3.445951 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758509 4.040211 4.998745 5.055824 4.099584 36 H 7.296781 8.316048 9.604894 10.031246 9.209542 37 H 8.304559 9.118247 10.487078 11.128998 10.480195 38 H 10.013700 10.597173 11.981350 12.807203 12.337565 39 H 8.131727 8.174294 9.461565 10.592651 10.567058 40 H 5.898147 6.137383 7.480403 8.486076 8.320229 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993139 4.928731 4.988018 4.059295 45 H 3.461362 4.469105 5.690038 6.121688 5.431059 46 H 3.332400 3.678416 4.770589 5.476005 5.248162 47 H 4.010130 4.742975 5.666648 5.989811 5.425336 48 H 2.668727 3.205897 3.956611 4.270782 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399130 0.000000 33 H 2.983699 4.162756 0.000000 34 H 4.434742 5.026423 4.940793 0.000000 35 H 2.823939 7.125605 4.717495 3.490635 0.000000 36 H 7.846064 8.836558 8.537599 5.235122 5.212419 37 H 9.101545 8.416497 9.218560 5.621960 6.806311 38 H 10.990891 9.139035 10.837219 6.998909 8.928226 39 H 9.422355 7.415648 9.463930 4.995819 8.072152 40 H 7.124652 6.526315 7.564002 2.752176 5.623870 41 H 3.367027 5.154298 4.127956 3.169633 4.522690 42 H 3.386795 7.794858 4.662449 6.930414 6.063098 43 H 2.135611 7.882618 3.961375 6.556478 4.572289 44 H 2.821867 5.161065 2.695779 3.633809 2.562412 45 H 4.113928 4.605663 3.796523 2.540018 3.070404 46 H 4.258873 7.390187 6.180682 2.647536 3.061409 47 H 4.432541 8.586682 6.758134 3.888608 2.512407 48 H 3.076590 7.833218 5.640901 3.742596 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747529 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789859 10.064662 7.332312 5.455031 42 H 11.095170 12.212067 13.878560 11.571063 9.507487 43 H 9.719632 11.124172 13.085642 11.528958 9.238511 44 H 5.985606 7.000125 8.945275 8.242323 6.075966 45 H 4.836526 5.447494 7.241176 6.598925 4.561445 46 H 5.816583 6.899038 8.475639 6.380685 4.040618 47 H 5.393004 7.007434 8.908439 7.556076 5.157880 48 H 6.714285 8.125816 9.936722 8.085676 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984976 4.539074 0.000000 45 H 4.538467 7.176857 6.087652 1.771928 0.000000 46 H 3.518051 6.435857 6.082574 4.762065 4.411483 47 H 4.911871 6.909237 6.005733 4.906642 4.853124 48 H 3.563944 5.171993 4.573548 4.424020 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725322196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300757892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3671 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002010 0.000001301 2 9 0.000000446 0.000001888 0.000001285 3 9 -0.000001541 -0.000000519 -0.000000674 4 8 -0.000000489 -0.000000283 -0.000000421 5 7 0.000001432 -0.000000485 0.000000041 6 7 0.000001875 -0.000001179 -0.000000226 7 7 0.000002113 -0.000001489 -0.000000332 8 7 -0.000000455 0.000000298 0.000000411 9 7 0.000000047 -0.000003162 -0.000001892 10 6 0.000001943 -0.000001709 -0.000000653 11 6 0.000002037 -0.000000353 -0.000000139 12 6 0.000001035 0.000000232 0.000000405 13 6 -0.000000055 0.000000459 0.000000319 14 6 -0.000000538 0.000001253 0.000000532 15 6 -0.000001725 0.000001325 0.000000505 16 6 -0.000000076 0.000001061 0.000000657 17 6 0.000000334 0.000001209 0.000000864 18 6 0.000000070 0.000000499 0.000000043 19 6 -0.000000461 -0.000002272 -0.000001883 20 6 -0.000000213 -0.000000264 -0.000000108 21 6 0.000000479 -0.000000335 -0.000000278 22 6 0.000000754 -0.000001071 -0.000000569 23 6 0.000000081 -0.000001826 -0.000000943 24 6 -0.000000677 -0.000001759 -0.000001150 25 6 -0.000000550 -0.000001049 -0.000000720 26 6 -0.000000469 0.000000609 0.000000300 27 6 -0.000000766 -0.000000132 -0.000000385 28 6 -0.000001169 -0.000000038 -0.000000215 29 6 -0.000000920 0.000000788 0.000000349 30 6 -0.000000189 0.000001325 0.000000688 31 6 -0.000000222 0.000001204 0.000000713 32 1 0.000002235 -0.000002430 -0.000001033 33 1 0.000001754 -0.000000062 0.000000366 34 1 -0.000000460 -0.000000397 -0.000000204 35 1 -0.000000283 0.000001854 0.000001061 36 1 0.000000446 0.000001503 0.000001033 37 1 0.000000934 0.000000171 0.000000334 38 1 0.000000902 -0.000001068 -0.000000504 39 1 -0.000001032 -0.000002232 -0.000001646 40 1 -0.000001006 -0.000000981 -0.000000807 41 1 -0.000001103 -0.000000634 -0.000000607 42 1 -0.000000984 0.000000785 0.000000292 43 1 -0.000000058 0.000001919 0.000001210 44 1 0.000001357 0.000000875 0.000000860 45 1 0.000001259 0.000000248 0.000000486 46 1 -0.000002041 0.000000797 0.000000053 47 1 -0.000002030 0.000001897 0.000000761 48 1 -0.000001936 0.000001516 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000497 RMS 0.000000104 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -6.37D-11 DEPred=-3.41D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00033 0.00071 0.00211 0.00319 Eigenvalues --- 0.00502 0.00671 0.00718 0.00941 0.01127 Eigenvalues --- 0.01393 0.01563 0.01730 0.01849 0.01899 Eigenvalues --- 0.01921 0.02058 0.02063 0.02141 0.02169 Eigenvalues --- 0.02192 0.02207 0.02245 0.02264 0.02277 Eigenvalues --- 0.02359 0.02440 0.02595 0.02681 0.02853 Eigenvalues --- 0.03118 0.03382 0.03826 0.04045 0.04223 Eigenvalues --- 0.04552 0.04812 0.05177 0.05346 0.05434 Eigenvalues --- 0.05534 0.05614 0.05822 0.06728 0.07028 Eigenvalues --- 0.07670 0.08363 0.08718 0.09015 0.10202 Eigenvalues --- 0.11613 0.12529 0.12660 0.13412 0.14102 Eigenvalues --- 0.14275 0.14707 0.15027 0.15289 0.15579 Eigenvalues --- 0.15724 0.15875 0.15987 0.16081 0.16221 Eigenvalues --- 0.17723 0.18058 0.19082 0.19507 0.19960 Eigenvalues --- 0.20533 0.21088 0.21475 0.21780 0.22326 Eigenvalues --- 0.22549 0.22662 0.22936 0.23095 0.23871 Eigenvalues --- 0.24151 0.25129 0.25423 0.26025 0.26619 Eigenvalues --- 0.27567 0.29049 0.29231 0.30261 0.30574 Eigenvalues --- 0.31968 0.32448 0.33148 0.33935 0.34174 Eigenvalues --- 0.34460 0.34548 0.34871 0.34959 0.35127 Eigenvalues --- 0.35414 0.35499 0.35528 0.35631 0.35679 Eigenvalues --- 0.35789 0.36061 0.36341 0.36691 0.37273 Eigenvalues --- 0.37832 0.37960 0.38232 0.39311 0.40453 Eigenvalues --- 0.41998 0.42449 0.43343 0.44186 0.44381 Eigenvalues --- 0.45761 0.45992 0.46296 0.46637 0.47770 Eigenvalues --- 0.48035 0.49041 0.49268 0.50166 0.50665 Eigenvalues --- 0.52220 0.53214 0.55230 0.56450 0.59467 Eigenvalues --- 0.61163 0.68127 1.27854 Eigenvalue 1 is 1.25D-06 Eigenvector: D6 D5 D7 D75 D13 1 -0.36496 -0.36220 -0.34191 0.18059 0.16614 D61 D73 D31 D58 D62 1 0.15839 0.15541 -0.15139 0.14357 0.13691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-4.79006403D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31901 0.18082 0.15597 0.32024 0.02396 Iteration 1 RMS(Cart)= 0.00007366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54157 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00002 0.00002 2.55562 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00001 0.00001 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.06048 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71256 0.00000 0.00000 0.00002 0.00002 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00002 0.00002 2.11310 A5 2.25544 0.00000 0.00000 -0.00001 -0.00001 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 -0.00001 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12278 0.00000 0.00000 -0.00001 -0.00001 2.12277 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 -0.00003 -0.00003 1.90053 A17 1.86036 0.00000 0.00000 0.00002 0.00002 1.86038 A18 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 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0.00002 3.13872 D105 -0.02210 0.00000 0.00000 -0.00003 -0.00003 -0.02213 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00002 0.00002 3.13917 D110 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 -0.00001 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 -0.00003 -0.00003 -3.14044 D114 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D115 -0.00082 0.00000 0.00000 -0.00003 -0.00003 -0.00085 D116 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00072 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.066414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927879 6.677474 2 9 0 -2.006589 10.812434 2.835641 3 9 0 2.412538 9.468864 0.000307 4 8 0 1.073019 8.393382 4.471728 5 7 0 1.117132 11.170071 5.084181 6 7 0 2.152237 10.907027 5.913808 7 7 0 2.698727 12.551949 4.461641 8 7 0 -0.511474 7.358095 6.486297 9 7 0 3.789876 4.281589 11.978327 10 6 0 3.071475 11.760232 5.501977 11 6 0 1.463094 12.146072 4.227167 12 6 0 -0.104841 10.396200 5.145477 13 6 0 -0.064409 9.169033 4.193685 14 6 0 -1.365204 8.319591 4.372354 15 6 0 -1.373922 7.104419 3.433690 16 6 0 -1.499473 7.859410 5.800533 17 6 0 -2.209298 7.235685 8.040675 18 6 0 -0.891019 7.006999 7.765401 19 6 0 2.997849 4.743931 11.268241 20 6 0 0.109589 6.428740 8.681400 21 6 0 -0.108415 6.398268 10.064247 22 6 0 0.832821 5.843378 10.916336 23 6 0 2.017445 5.315852 10.389503 24 6 0 2.251140 5.348518 9.010387 25 6 0 1.300427 5.902233 8.167260 26 6 0 0.062739 9.652290 2.751593 27 6 0 1.188283 9.325182 1.997469 28 6 0 1.313691 9.799302 0.701881 29 6 0 0.353522 10.599953 0.105972 30 6 0 -0.775040 10.932417 0.846929 31 6 0 -0.898852 10.457707 2.141392 32 1 0 4.042815 11.817725 5.972526 33 1 0 0.793021 12.525523 3.469240 34 1 0 0.904118 7.945919 5.320554 35 1 0 -2.219715 8.957288 4.136029 36 1 0 -2.757817 7.022135 8.945910 37 1 0 -1.011526 6.825458 10.485921 38 1 0 0.658269 5.825260 11.985897 39 1 0 3.169791 4.939947 8.605212 40 1 0 1.475176 5.923835 7.098093 41 1 0 1.961468 8.705029 2.430514 42 1 0 0.486095 10.953409 -0.909278 43 1 0 -1.558261 11.555741 0.432499 44 1 0 -0.946314 11.045097 4.901023 45 1 0 -0.209977 10.061555 6.177822 46 1 0 -0.494862 6.482333 3.614805 47 1 0 -2.270622 6.503210 3.600098 48 1 0 -1.365182 7.426839 2.390120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904404 0.000000 3 F 8.728005 5.419685 0.000000 4 O 4.649064 4.244123 4.790050 0.000000 5 N 5.472006 3.865420 5.515248 2.843773 0.000000 6 N 5.994252 5.174930 6.091434 3.092365 1.352374 7 N 7.660723 5.273498 5.430545 4.465054 2.190567 8 N 2.553180 5.243579 7.421136 2.764223 4.376009 9 N 9.348832 12.642771 13.125465 8.979821 10.105642 10 C 7.269491 5.813296 5.996078 4.048570 2.083819 11 C 6.607052 3.969085 5.092666 3.780827 1.344150 12 C 4.096409 3.020801 5.802580 2.419209 1.447706 13 C 4.035567 2.883941 4.879507 1.404523 2.488609 14 C 2.848938 2.997854 5.891261 2.441362 3.846287 15 C 3.717707 3.808846 5.631696 2.954060 5.045691 16 C 1.733226 4.215223 7.178913 2.944242 4.280217 17 C 1.717992 6.318751 9.539181 4.985103 5.940151 18 C 2.539597 6.326798 8.790390 4.077719 5.343481 19 C 8.191573 11.531690 12.232494 7.950853 9.114548 20 C 3.986056 7.607095 9.481947 4.744403 6.036170 21 C 4.704280 8.679901 10.819734 6.054134 7.005222 22 C 6.078595 9.902091 11.610312 6.934926 7.903704 23 C 6.760584 10.171828 11.195490 6.736705 7.951659 24 C 6.292507 9.279554 9.908827 5.590939 7.112774 25 C 4.975484 7.966968 8.980911 4.462566 6.106479 26 C 5.265276 2.373840 3.622814 2.358893 2.975965 27 C 6.429408 3.622383 2.346935 2.646411 3.596730 28 C 7.599787 4.074755 1.344939 4.030668 4.595889 29 C 7.843675 3.614742 2.351611 4.944335 5.068598 30 C 6.923977 2.342238 3.608242 4.795955 4.646622 31 C 5.600103 1.354582 4.065386 3.685129 3.637535 32 H 8.070272 6.888102 6.621357 4.774747 3.125418 33 H 6.764937 3.342744 4.898928 4.261217 2.133150 34 H 4.126547 4.781623 5.735828 0.974298 3.239815 35 H 2.848940 2.275522 6.230865 3.357496 4.114602 36 H 2.453862 7.229530 10.618044 6.047638 6.865389 37 H 4.432322 8.684061 11.342835 6.555474 7.251596 38 H 6.777276 10.756420 12.649415 7.951730 8.741353 39 H 7.114970 9.724658 9.753405 5.779997 7.444832 40 H 4.914969 7.361359 7.989021 3.627422 5.630900 41 H 6.571644 4.511181 2.587048 2.247892 3.719043 42 H 8.877844 4.500862 2.596613 5.987774 6.030480 43 H 7.363377 2.555111 4.506562 5.765372 5.380020 44 H 4.130543 2.333264 6.146822 3.360594 2.075325 45 H 3.542166 3.868050 6.737252 2.709176 2.045991 46 H 4.208301 4.652117 5.516968 2.616233 5.170346 47 H 3.467222 4.384464 6.609507 3.938581 5.954744 48 H 4.613236 3.474499 4.914493 3.348451 5.237522 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474151 6.432787 0.000000 9 N 9.129988 11.228982 7.624231 0.000000 10 C 1.320062 1.359433 5.760662 9.919139 0.000000 11 C 2.203386 1.321553 5.650426 11.284701 2.088277 12 C 2.438377 3.602066 3.345629 9.962185 3.475149 13 C 3.300449 4.376167 2.955577 9.967109 4.273138 14 C 4.630691 5.868250 2.474285 10.036490 5.726969 15 C 5.748445 6.878861 3.182228 10.375162 6.761358 16 C 4.757708 6.437192 1.302970 8.884996 6.016570 17 C 6.084843 8.072228 2.305143 7.760276 7.402911 18 C 5.282047 7.385633 1.379649 6.862024 6.589209 19 C 8.207848 10.362646 6.481990 1.159866 9.082054 20 C 5.646860 7.874242 2.463311 5.387439 6.877958 21 C 6.531891 8.782769 3.726319 4.831222 7.725068 22 C 7.239247 9.494716 4.871010 3.508730 8.326826 23 C 7.163187 9.378955 5.079488 2.595299 8.156526 24 C 6.363616 8.531169 4.247525 3.509232 7.354724 25 C 5.554420 7.739869 2.868476 4.831985 6.675065 26 C 3.992489 4.275595 4.420528 11.307899 4.589174 27 C 4.332338 4.331929 5.187309 11.481447 4.664489 28 C 5.393923 4.861192 6.538363 12.795893 5.475032 29 C 6.087744 5.318093 7.208773 13.881032 6.152266 30 C 5.851740 5.268404 6.681895 13.746999 6.095115 31 C 4.872592 4.765708 5.351247 12.525728 5.362238 32 H 2.099310 2.151380 6.394827 9.639863 1.080844 33 H 3.231549 2.148783 6.124268 12.220808 3.147863 34 H 3.267707 5.017356 1.925720 8.129013 4.390824 35 H 5.106462 6.100711 3.316514 10.930644 6.141580 36 H 6.956627 8.970027 3.347928 7.718706 8.263830 37 H 6.897305 9.102232 4.065802 5.634892 8.115577 38 H 8.057702 10.296905 5.827820 3.491409 9.115300 39 H 6.624585 8.679497 4.887633 3.492255 7.493733 40 H 5.166542 7.237393 2.525505 5.645483 6.257739 41 H 4.125352 4.412235 4.937514 10.680385 4.472166 42 H 7.023723 6.024768 8.283474 14.883497 6.959838 43 H 6.650818 5.945448 7.440730 14.656807 6.868470 44 H 3.262793 3.968625 4.036850 10.874960 4.124948 45 H 2.522813 4.196177 2.737655 9.113325 3.756355 46 H 5.645394 6.910599 3.002116 9.651464 6.643523 47 H 6.656466 7.875527 3.486484 10.576386 7.732492 48 H 6.074564 6.860999 4.184759 11.331414 6.938724 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346214 1.553539 0.000000 14 C 4.760494 2.549223 1.563823 0.000000 15 C 5.839224 3.921301 2.560283 1.535516 0.000000 16 C 5.443138 2.968063 2.521206 1.506483 2.487512 17 C 7.220887 4.774910 4.810168 3.917133 4.683950 18 C 6.668660 4.355314 4.256152 3.668858 4.359634 19 C 10.330725 8.891742 8.888661 8.909255 9.277094 20 C 7.372927 5.318785 5.261090 4.931350 5.495071 21 C 8.341367 6.338594 6.491731 6.137479 6.787079 22 C 9.212284 7.410142 7.553743 7.333938 7.902527 23 C 9.215942 7.603541 7.587442 7.528004 7.942523 24 C 8.349069 6.779917 6.569530 6.589125 6.879231 25 C 7.384871 5.594791 5.322035 5.229772 5.568130 26 C 3.218270 2.512403 1.526215 2.538104 3.003481 27 C 3.606175 3.567801 2.533176 3.629268 3.682311 28 C 4.237605 4.702560 3.806454 4.778953 4.684917 29 C 4.539370 5.064407 4.351045 5.133817 5.126064 30 C 4.231810 4.383402 3.849064 4.427615 4.658708 31 C 3.574888 3.107855 2.562983 3.125093 3.624950 32 H 3.131940 4.461816 5.200878 6.636578 7.615904 33 H 1.080479 2.854811 3.539213 4.812838 5.838259 34 H 4.375984 2.655660 1.924548 2.487677 3.075361 35 H 4.872344 2.749935 2.166450 1.092106 2.154476 36 H 8.144775 5.732877 5.869179 4.953805 5.683881 37 H 8.579316 6.487882 6.780974 6.303430 7.067044 38 H 10.039836 8.262395 8.510091 8.263303 8.882921 39 H 8.602810 7.243182 6.914245 7.064366 7.216295 40 H 6.852635 5.129446 4.619223 4.608369 4.789467 41 H 3.913709 3.807981 2.725481 3.871182 3.833163 42 H 5.362839 6.108989 5.433901 6.185461 6.093911 43 H 4.886367 5.066471 4.698350 5.102195 5.371722 44 H 2.733400 1.090367 2.190365 2.807729 4.226683 45 H 3.308993 1.090310 2.180501 2.762010 4.198771 46 H 6.023830 4.220596 2.781861 2.169538 1.092036 47 H 6.795274 4.715313 3.510888 2.171498 1.092343 48 H 5.800436 4.242353 2.824907 2.173996 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431280 0.000000 18 C 2.226551 1.365992 0.000000 19 C 7.734852 6.613653 5.702162 0.000000 20 C 3.596567 2.537504 1.474671 4.227573 0.000000 21 C 4.716910 3.034769 2.503540 3.719584 1.400257 22 C 5.972890 4.411625 3.775450 2.453562 2.420878 23 C 6.316410 5.202702 4.266737 1.435433 2.792140 24 C 5.538487 4.939357 3.764798 2.453773 2.421023 25 C 4.155884 3.756632 2.486851 3.720079 1.399873 26 C 3.866647 6.243118 5.748521 10.258662 6.749525 27 C 4.882193 7.240849 6.554884 10.498076 7.363959 28 C 6.137860 8.534723 7.908921 11.833898 8.745472 29 C 6.585756 8.991432 8.551319 12.879507 9.539208 30 C 5.874212 8.214189 7.955352 12.693927 9.079902 31 C 4.527825 6.848374 6.598251 11.451239 7.747337 32 H 6.812841 8.022547 7.120408 8.898040 7.200655 33 H 5.697637 7.608832 7.193546 11.235607 8.050121 34 H 2.452573 4.194860 3.175117 7.071875 3.772055 35 H 2.120061 4.267351 4.329135 9.789985 5.699089 36 H 3.489679 1.079781 2.208793 6.611439 2.940085 37 H 4.822863 2.753575 2.729232 4.584743 2.161152 38 H 6.859472 5.077108 4.648589 2.675432 3.403665 39 H 6.179928 5.875689 4.633375 2.675763 3.403989 40 H 3.778710 4.023030 2.686526 4.593564 2.150958 41 H 4.904101 7.143400 6.283392 9.740113 6.905398 42 H 7.650939 10.059238 9.629156 13.898147 10.611102 43 H 6.517830 8.773316 8.654925 13.585735 9.854554 44 H 3.356144 5.095504 4.951157 9.787879 6.059450 45 H 2.579649 3.931036 3.509207 8.029922 4.423502 46 H 2.771821 4.805743 4.202341 8.590468 5.102805 47 H 2.697380 4.501000 4.416657 9.468487 5.611647 48 H 3.440359 5.716454 5.412462 10.249637 6.538453 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407632 1.399704 0.000000 24 C 2.789282 2.426758 1.399157 0.000000 25 C 2.414424 2.789183 2.407555 1.386117 0.000000 26 C 8.005802 9.042337 8.997957 7.904686 6.702555 27 C 8.678776 9.580997 9.337476 8.131700 7.056590 28 C 10.061974 10.964291 10.697972 9.472042 8.421354 29 C 10.818261 11.820266 11.680811 10.510334 9.378142 30 C 10.293777 11.396337 11.419478 10.343101 9.121269 31 C 8.937307 10.064311 10.147649 9.121916 7.867671 32 H 7.958983 8.392744 8.117029 7.368130 6.879723 33 H 9.047097 10.005593 10.068198 9.183671 8.136143 34 H 5.091470 5.978172 5.818160 4.709122 3.526676 35 H 6.793375 8.061450 8.385673 7.534662 6.162433 36 H 2.942655 4.262010 5.272427 5.281553 4.281333 37 H 1.084394 2.133390 3.385686 3.873440 3.402008 38 H 2.146831 1.083862 2.157621 3.408545 3.873020 39 H 3.873256 3.408652 2.157058 1.083982 2.147631 40 H 3.395720 3.872734 3.390733 2.142423 1.083569 41 H 8.238898 9.026188 8.650732 7.392213 6.418948 42 H 11.896260 12.887117 12.719651 11.529524 10.419263 43 H 11.021440 12.176174 12.282663 11.252614 9.998038 44 H 6.996712 8.149061 8.469446 7.717616 6.493473 45 H 5.341750 6.429149 6.724683 6.024387 4.851715 46 H 6.461556 7.448715 7.319077 6.159413 4.927923 47 H 6.816991 7.974589 8.117472 7.144989 5.828595 48 H 7.844084 8.946224 8.938040 7.824650 6.542571 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825231 2.428915 1.384945 0.000000 30 C 2.443020 2.785962 2.380711 1.390396 0.000000 31 C 1.394883 2.378961 2.720484 2.394078 1.384310 32 H 5.559184 5.492013 6.269119 7.036356 7.089940 33 H 3.050212 3.544647 3.919394 3.900326 3.445768 34 H 3.196745 3.609156 4.993488 5.876982 5.634897 35 H 2.758494 4.040202 4.998732 5.055814 4.099561 36 H 7.296767 8.316042 9.604887 10.031237 9.209517 37 H 8.304508 9.118201 10.487031 11.128949 10.480134 38 H 10.013650 10.597125 11.981303 12.807153 12.337505 39 H 8.131716 8.174284 9.461559 10.592644 10.567041 40 H 5.898171 6.137413 7.480432 8.486103 8.320242 41 H 2.146058 1.081634 2.145978 3.402898 3.867489 42 H 3.908211 3.404904 2.147721 1.083162 2.162213 43 H 3.410127 3.868854 3.377241 2.162190 1.083384 44 H 2.752843 3.993148 4.928734 4.988009 4.059274 45 H 3.461346 4.469085 5.690015 6.121663 5.431032 46 H 3.332369 3.678389 4.770564 5.475989 5.248132 47 H 4.010142 4.742992 5.666674 5.989854 5.425365 48 H 2.668756 3.205942 3.956652 4.270823 3.875408 31 32 33 34 35 31 C 0.000000 32 H 6.399009 0.000000 33 H 2.983535 4.162761 0.000000 34 H 4.434732 5.026666 4.940898 0.000000 35 H 2.823917 7.125595 4.717360 3.490602 0.000000 36 H 7.846041 8.836702 8.537543 5.235108 5.212420 37 H 9.101488 8.416640 9.218511 5.621934 6.806287 38 H 10.990835 9.139225 10.837211 6.998888 8.928204 39 H 9.422340 7.415999 9.464048 4.995810 8.072137 40 H 7.124668 6.526685 7.564139 2.752196 5.623868 41 H 3.367031 5.154293 4.128001 3.169632 4.522688 42 H 3.386796 7.794647 4.662313 6.930407 6.063087 43 H 2.135607 7.882423 3.961162 6.556463 4.572265 44 H 2.821851 5.161054 2.695728 3.633869 2.562364 45 H 4.113909 4.605706 3.796520 2.540085 3.070402 46 H 4.258844 7.390249 6.180613 2.647416 3.061405 47 H 4.432563 8.586732 6.758053 3.888490 2.512432 48 H 3.076603 7.833260 5.640826 3.742541 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726910 2.457344 0.000000 39 H 6.291909 4.957381 4.303551 0.000000 40 H 4.747517 4.298138 4.956579 2.472076 0.000000 41 H 8.219134 8.789827 10.064628 7.332311 5.455073 42 H 11.095161 12.212018 13.878512 11.571061 9.507517 43 H 9.719603 11.124108 13.085581 11.528940 9.238521 44 H 5.985556 7.000049 8.945212 8.242341 6.076023 45 H 4.836514 5.447432 7.241118 6.598934 4.561510 46 H 5.816617 6.899052 8.475650 6.380658 4.040578 47 H 5.392990 7.007405 8.908403 7.555994 5.157776 48 H 6.714283 8.125806 9.936718 8.085665 5.700147 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950466 2.518445 0.000000 44 H 4.475994 5.984964 4.539046 0.000000 45 H 4.538464 7.176831 6.087626 1.771937 0.000000 46 H 3.518022 6.435846 6.082546 4.762036 4.411468 47 H 4.911875 6.909286 6.005765 4.906621 4.853116 48 H 3.563987 5.172035 4.573553 4.424011 4.756355 46 47 48 46 H 0.000000 47 H 1.775944 0.000000 48 H 1.774656 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): 0.2318993 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737008561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4312442248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000042 0.000007 -0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2708 2643. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001910 0.000002875 0.000001616 2 9 -0.000003316 0.000004863 0.000002251 3 9 -0.000005049 0.000001212 0.000002091 4 8 -0.000004435 -0.000001053 -0.000003501 5 7 0.000006166 0.000000056 0.000006997 6 7 -0.000003139 -0.000001532 -0.000005729 7 7 0.000000187 0.000000837 -0.000005150 8 7 0.000000312 0.000005082 -0.000000193 9 7 0.000003036 -0.000004327 0.000000121 10 6 0.000001839 -0.000005044 0.000004186 11 6 0.000001277 -0.000002148 -0.000000618 12 6 0.000003092 0.000009719 0.000000633 13 6 0.000004503 -0.000001906 0.000000436 14 6 -0.000003796 0.000000708 -0.000002918 15 6 -0.000001618 0.000000064 -0.000000517 16 6 0.000000064 0.000000112 -0.000002881 17 6 -0.000001676 0.000002700 0.000004449 18 6 -0.000000324 -0.000003345 -0.000000556 19 6 -0.000008453 0.000000705 -0.000006394 20 6 0.000000398 0.000000609 -0.000001399 21 6 0.000000085 0.000001140 -0.000000354 22 6 0.000006356 -0.000005275 0.000000548 23 6 0.000001533 -0.000001919 0.000000042 24 6 -0.000000915 -0.000001114 0.000003105 25 6 0.000000250 -0.000000079 -0.000000481 26 6 0.000002459 -0.000002194 -0.000000558 27 6 -0.000003344 0.000000158 -0.000001650 28 6 0.000002106 -0.000000099 -0.000003090 29 6 -0.000002050 -0.000000985 0.000002090 30 6 0.000001281 0.000004588 -0.000003268 31 6 0.000001553 -0.000002785 0.000000161 32 1 0.000001415 -0.000001762 -0.000001261 33 1 0.000003462 0.000000511 0.000002137 34 1 0.000000028 0.000001130 0.000002575 35 1 -0.000000099 -0.000000022 0.000002242 36 1 -0.000000030 0.000000694 0.000000812 37 1 0.000000420 -0.000000904 0.000000062 38 1 0.000001495 -0.000000703 -0.000001863 39 1 -0.000001863 -0.000002904 -0.000001478 40 1 -0.000001603 -0.000001415 -0.000000794 41 1 -0.000001067 -0.000000640 0.000000705 42 1 -0.000000812 0.000000216 0.000000814 43 1 -0.000000573 0.000002034 0.000001061 44 1 0.000002472 -0.000003247 0.000002401 45 1 0.000002214 0.000001256 0.000001355 46 1 -0.000001452 0.000000124 -0.000000240 47 1 -0.000002620 0.000002006 0.000000658 48 1 -0.000001675 0.000002004 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009719 RMS 0.000002650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007052 RMS 0.000001506 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 1.92D-09 DEPred=-3.07D-11 R=-6.25D+01 Trust test=-6.25D+01 RLast= 4.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00062 0.00195 0.00373 0.00437 Eigenvalues --- 0.00593 0.00622 0.00802 0.00918 0.01236 Eigenvalues --- 0.01374 0.01570 0.01713 0.01832 0.01889 Eigenvalues --- 0.01937 0.01957 0.02057 0.02090 0.02132 Eigenvalues --- 0.02171 0.02197 0.02223 0.02262 0.02300 Eigenvalues --- 0.02338 0.02396 0.02439 0.02524 0.02687 Eigenvalues --- 0.03027 0.03354 0.03551 0.03807 0.04112 Eigenvalues --- 0.04537 0.04633 0.04921 0.05312 0.05449 Eigenvalues --- 0.05510 0.05570 0.05984 0.06351 0.06798 Eigenvalues --- 0.07122 0.08039 0.08230 0.08471 0.10280 Eigenvalues --- 0.11022 0.11272 0.12623 0.13265 0.13943 Eigenvalues --- 0.13984 0.14819 0.15075 0.15277 0.15430 Eigenvalues --- 0.15601 0.15834 0.15893 0.16021 0.16163 Eigenvalues --- 0.17017 0.17765 0.18587 0.19070 0.19776 Eigenvalues --- 0.19933 0.21038 0.21322 0.21594 0.22207 Eigenvalues --- 0.22450 0.22716 0.22851 0.23086 0.23398 Eigenvalues --- 0.23984 0.24409 0.25124 0.25929 0.26668 Eigenvalues --- 0.26995 0.27841 0.29037 0.29246 0.29922 Eigenvalues --- 0.30916 0.31840 0.32240 0.33124 0.33848 Eigenvalues --- 0.33939 0.34295 0.34613 0.34777 0.35061 Eigenvalues --- 0.35145 0.35412 0.35469 0.35567 0.35609 Eigenvalues --- 0.35636 0.35810 0.35930 0.36227 0.36383 Eigenvalues --- 0.36969 0.37347 0.38192 0.38552 0.39754 Eigenvalues --- 0.40712 0.41251 0.42569 0.43137 0.43834 Eigenvalues --- 0.44876 0.45047 0.45317 0.45815 0.46582 Eigenvalues --- 0.47458 0.47887 0.48657 0.49366 0.49791 Eigenvalues --- 0.50485 0.51497 0.52738 0.55692 0.59112 Eigenvalues --- 0.60261 0.63899 1.26401 Eigenvalue 1 is 1.48D-05 Eigenvector: D55 D54 D56 D61 D58 1 0.23565 0.22848 0.21699 0.21374 0.21121 D60 D57 D62 D59 D17 1 0.20658 0.20404 0.19508 0.19255 -0.18231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-1.07783168D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00853 -0.11072 0.23781 0.51086 0.35352 Iteration 1 RMS(Cart)= 0.00007415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54157 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65416 0.00000 -0.00001 0.00000 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55562 -0.00001 -0.00002 0.00000 -0.00002 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73577 0.00000 -0.00001 0.00000 -0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 -0.00001 0.00000 0.00000 2.04180 R18 2.93576 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71257 -0.00001 -0.00002 0.00000 -0.00002 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64506 -0.00001 -0.00001 0.00000 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00000 0.00001 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11310 0.00000 -0.00002 0.00000 -0.00002 2.11308 A5 2.25543 0.00000 0.00001 0.00000 0.00001 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00001 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12277 0.00000 0.00001 0.00000 0.00001 2.12278 A11 2.15149 0.00000 0.00000 0.00000 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00000 1.95448 A16 1.90053 0.00000 0.00003 0.00000 0.00003 1.90056 A17 1.86038 0.00000 -0.00002 0.00000 -0.00002 1.86035 A18 1.93138 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 0.00000 1.89707 A21 1.91349 0.00000 0.00001 0.00000 0.00001 1.91350 A22 1.92947 0.00000 -0.00001 0.00000 -0.00002 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A25 1.90810 0.00000 0.00001 0.00000 0.00001 1.90811 A26 1.92756 0.00000 -0.00001 0.00001 0.00000 1.92756 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92288 0.00000 0.00001 0.00001 0.00001 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92878 A36 1.89864 0.00000 0.00001 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15184 0.00000 0.00001 0.00000 0.00001 2.15185 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24731 0.00000 0.00001 0.00000 0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09042 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09281 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00001 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 -0.00001 2.09926 A67 2.13974 0.00000 0.00001 0.00000 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08887 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00001 0.00000 0.00001 2.06198 A76 2.10260 0.00000 -0.00001 0.00000 -0.00001 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 0.00000 -0.00001 0.00000 0.00000 2.08164 A79 2.11825 0.00000 0.00001 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00001 0.00000 0.00001 2.08375 A82 2.05171 0.00000 -0.00001 0.00000 -0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00001 0.00000 0.00001 3.14153 A85 3.14187 0.00000 -0.00001 -0.00002 -0.00003 3.14184 D1 0.00029 0.00000 -0.00003 0.00000 -0.00002 0.00027 D2 3.12761 0.00000 -0.00001 0.00001 0.00001 3.12761 D3 0.00806 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11316 0.00000 0.00004 0.00000 0.00004 -3.11312 D5 1.26527 0.00000 -0.00017 0.00001 -0.00016 1.26511 D6 -0.84811 0.00000 -0.00017 0.00001 -0.00016 -0.84827 D7 -2.94920 0.00000 -0.00015 0.00001 -0.00014 -2.94935 D8 0.00504 0.00000 0.00002 0.00000 0.00002 0.00506 D9 3.08673 0.00000 -0.00002 -0.00001 -0.00003 3.08670 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14008 0.00000 0.00001 0.00000 0.00002 -3.14006 D12 -3.08139 0.00000 0.00003 0.00001 0.00004 -3.08135 D13 0.06776 0.00000 0.00006 0.00002 0.00008 0.06783 D14 -1.58223 0.00000 0.00003 -0.00001 0.00002 -1.58221 D15 2.55936 0.00000 0.00002 -0.00001 0.00001 2.55937 D16 0.51568 0.00000 0.00002 -0.00001 0.00001 0.51570 D17 1.48649 0.00000 -0.00002 -0.00002 -0.00004 1.48645 D18 -0.65511 0.00000 -0.00003 -0.00002 -0.00005 -0.65516 D19 -2.69878 0.00000 -0.00003 -0.00002 -0.00005 -2.69883 D20 -0.00260 0.00000 -0.00001 0.00000 -0.00002 -0.00262 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00085 0.00000 0.00001 0.00000 0.00001 -0.00084 D23 -3.13533 0.00000 0.00001 0.00000 0.00001 -3.13532 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.13777 0.00000 -0.00002 -0.00001 -0.00003 3.13774 D26 -0.00858 0.00000 0.00004 0.00000 0.00005 -0.00854 D27 -3.13584 0.00000 0.00003 -0.00001 0.00002 -3.13583 D28 0.01520 0.00000 -0.00004 -0.00001 -0.00005 0.01515 D29 -3.13624 0.00000 -0.00004 0.00000 -0.00004 -3.13628 D30 0.95318 0.00000 -0.00006 0.00000 -0.00005 0.95313 D31 3.07529 0.00000 -0.00006 0.00000 -0.00007 3.07523 D32 -1.09158 0.00000 -0.00006 0.00001 -0.00006 -1.09163 D33 3.07716 0.00000 -0.00002 0.00000 -0.00002 3.07714 D34 -1.08391 0.00000 -0.00003 -0.00001 -0.00003 -1.08395 D35 1.03240 0.00000 -0.00003 0.00000 -0.00003 1.03238 D36 -1.11086 0.00000 -0.00004 0.00001 -0.00003 -1.11089 D37 1.01125 0.00000 -0.00004 0.00000 -0.00004 1.01120 D38 3.12756 0.00000 -0.00004 0.00001 -0.00004 3.12753 D39 -1.04251 0.00000 0.00002 0.00000 0.00002 -1.04249 D40 1.08929 0.00000 0.00002 0.00000 0.00002 1.08931 D41 -3.13076 0.00000 0.00001 0.00000 0.00001 -3.13074 D42 3.12818 0.00000 0.00001 0.00001 0.00002 3.12820 D43 -1.02321 0.00000 0.00001 0.00001 0.00002 -1.02319 D44 1.03993 0.00000 0.00001 0.00001 0.00001 1.03994 D45 1.02361 0.00000 0.00000 0.00000 0.00001 1.02362 D46 -3.12778 0.00000 0.00000 0.00001 0.00001 -3.12777 D47 -1.06464 0.00000 -0.00001 0.00001 0.00000 -1.06464 D48 -0.02870 0.00000 -0.00002 -0.00001 -0.00002 -0.02872 D49 -3.13844 0.00000 -0.00003 0.00000 -0.00002 -3.13846 D50 2.04351 0.00000 0.00000 -0.00001 -0.00002 2.04350 D51 -1.06623 0.00000 -0.00001 0.00000 -0.00001 -1.06624 D52 -2.13100 0.00000 0.00001 -0.00001 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00709 0.00000 0.00003 0.00002 0.00005 1.00715 D55 3.10353 0.00000 0.00004 0.00002 0.00007 3.10359 D56 -1.08918 0.00000 0.00003 0.00002 0.00006 -1.08913 D57 -1.13151 0.00000 0.00004 0.00002 0.00007 -1.13145 D58 0.96492 0.00000 0.00005 0.00002 0.00008 0.96500 D59 3.05540 0.00000 0.00005 0.00002 0.00007 3.05546 D60 3.08504 0.00000 0.00005 0.00002 0.00007 3.08511 D61 -1.10171 0.00000 0.00006 0.00002 0.00008 -1.10163 D62 0.98877 0.00000 0.00005 0.00002 0.00007 0.98884 D63 2.36966 0.00000 0.00004 -0.00003 0.00001 2.36967 D64 -0.78757 0.00000 0.00006 -0.00001 0.00004 -0.78753 D65 -1.76455 0.00000 0.00003 -0.00003 0.00001 -1.76455 D66 1.36140 0.00000 0.00005 -0.00001 0.00004 1.36144 D67 0.30964 0.00000 0.00003 -0.00003 0.00000 0.30964 D68 -2.84759 0.00000 0.00005 -0.00001 0.00003 -2.84756 D69 -0.01468 0.00000 0.00002 0.00001 0.00003 -0.01465 D70 3.13761 0.00000 0.00002 0.00000 0.00002 3.13763 D71 3.10449 0.00000 -0.00002 0.00000 -0.00002 3.10447 D72 -0.02640 0.00000 -0.00002 -0.00001 -0.00003 -0.02644 D73 2.83190 0.00000 0.00003 0.00002 0.00005 2.83195 D74 -0.30743 0.00000 0.00000 0.00002 0.00002 -0.30741 D75 -0.32088 0.00000 0.00004 0.00002 0.00006 -0.32081 D76 2.82298 0.00000 0.00001 0.00002 0.00004 2.82301 D77 3.13266 0.00000 -0.00003 0.00000 -0.00003 3.13263 D78 -0.02747 0.00000 0.00000 0.00001 0.00001 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11187 0.00000 0.00003 0.00001 0.00003 3.11191 D81 -3.13631 0.00000 0.00004 0.00000 0.00004 -3.13627 D82 -0.00122 0.00000 0.00001 0.00000 0.00000 -0.00122 D83 0.00750 0.00000 0.00001 0.00000 0.00001 0.00751 D84 -3.14060 0.00000 -0.00002 0.00000 -0.00002 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11602 0.00000 -0.00003 -0.00001 -0.00004 -3.11606 D88 0.01592 0.00000 -0.00003 -0.00001 -0.00004 0.01587 D89 3.13792 0.00000 0.00002 0.00000 0.00002 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00597 0.00000 0.00002 0.00000 0.00002 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00001 -3.13158 D93 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D94 0.00321 0.00000 0.00001 0.00001 0.00002 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00001 -0.00399 D96 3.14076 0.00000 0.00003 0.00001 0.00003 3.14079 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13506 0.00000 0.00002 0.00000 0.00002 -3.13504 D99 3.13842 0.00000 -0.00003 -0.00001 -0.00004 3.13838 D100 0.00336 0.00000 0.00000 0.00000 -0.00001 0.00335 D101 -3.10968 0.00000 0.00000 0.00001 0.00001 -3.10968 D102 0.02727 0.00000 -0.00002 0.00001 -0.00001 0.02726 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13872 0.00000 -0.00002 0.00000 -0.00002 3.13871 D105 -0.02213 0.00000 0.00003 -0.00001 0.00002 -0.02211 D106 3.10876 0.00000 0.00001 -0.00001 0.00000 3.10876 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 -0.00002 0.00001 -0.00001 3.13915 D110 -0.00043 0.00000 -0.00002 0.00000 -0.00002 -0.00045 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14044 0.00000 0.00003 -0.00001 0.00002 -3.14042 D114 0.00064 0.00000 0.00001 -0.00001 0.00001 0.00065 D115 -0.00085 0.00000 0.00003 0.00000 0.00002 -0.00083 D116 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 D117 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00070 D118 3.14117 0.00000 -0.00001 0.00001 -0.00001 3.14116 D119 -3.14036 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13176 0.00000 -0.00001 0.00000 -0.00001 3.13175 D122 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.759156D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927851 6.677466 2 9 0 -2.006640 10.812451 2.835594 3 9 0 2.412518 9.468908 0.000297 4 8 0 1.072983 8.393384 4.471682 5 7 0 1.117132 11.170038 5.084224 6 7 0 2.152184 10.906921 5.913880 7 7 0 2.698838 12.551805 4.461729 8 7 0 -0.511458 7.358160 6.486300 9 7 0 3.789874 4.281607 11.978333 10 6 0 3.071493 11.760066 5.502090 11 6 0 1.463189 12.146006 4.227213 12 6 0 -0.104864 10.396211 5.145466 13 6 0 -0.064437 9.169042 4.193657 14 6 0 -1.365229 8.319580 4.372331 15 6 0 -1.373928 7.104403 3.433674 16 6 0 -1.499478 7.859411 5.800517 17 6 0 -2.209284 7.235703 8.040681 18 6 0 -0.890998 7.007044 7.765400 19 6 0 2.997846 4.743947 11.268244 20 6 0 0.109622 6.428806 8.681400 21 6 0 -0.108412 6.398262 10.064241 22 6 0 0.832823 5.843360 10.916329 23 6 0 2.017469 5.315892 10.389506 24 6 0 2.251193 5.348625 9.010402 25 6 0 1.300490 5.902358 8.167271 26 6 0 0.062699 9.652301 2.751563 27 6 0 1.188248 9.325203 1.997444 28 6 0 1.313662 9.799323 0.701857 29 6 0 0.353481 10.599950 0.105938 30 6 0 -0.775084 10.932416 0.846885 31 6 0 -0.898899 10.457707 2.141352 32 1 0 4.042816 11.817507 5.972678 33 1 0 0.793166 12.525515 3.469274 34 1 0 0.904142 7.946026 5.320576 35 1 0 -2.219759 8.957250 4.136012 36 1 0 -2.757807 7.022121 8.945906 37 1 0 -1.011560 6.825377 10.485912 38 1 0 0.658248 5.825196 11.985884 39 1 0 3.169850 4.940069 8.605227 40 1 0 1.475258 5.923992 7.098109 41 1 0 1.961440 8.705070 2.430509 42 1 0 0.486058 10.953397 -0.909314 43 1 0 -1.558312 11.555727 0.432446 44 1 0 -0.946323 11.045111 4.900999 45 1 0 -0.210028 10.061565 6.177808 46 1 0 -0.494889 6.482292 3.614822 47 1 0 -2.270654 6.503219 3.600039 48 1 0 -1.365134 7.426829 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.728008 5.419684 0.000000 4 O 4.649055 4.244143 4.790030 0.000000 5 N 5.471989 3.865510 5.515269 2.843759 0.000000 6 N 5.994159 5.174996 6.091479 3.092326 1.352365 7 N 7.660709 5.273632 5.430525 4.464971 2.190564 8 N 2.553176 5.243600 7.421127 2.764205 4.375904 9 N 9.348823 12.642831 13.125492 8.979867 10.105581 10 C 7.269415 5.813399 5.996114 4.048497 2.083811 11 C 6.607073 3.969218 5.092632 3.780767 1.344149 12 C 4.096419 3.020847 5.802575 2.419220 1.447699 13 C 4.035571 2.883969 4.879498 1.404517 2.488615 14 C 2.848939 2.997895 5.891266 2.441351 3.846299 15 C 3.717710 3.808890 5.631708 2.954032 5.045700 16 C 1.733226 4.215261 7.178909 2.944229 4.280184 17 C 1.717993 6.318791 9.539184 4.985103 5.940090 18 C 2.539593 6.326830 8.790383 4.077713 5.343390 19 C 8.191562 11.531748 12.232518 7.950896 9.114485 20 C 3.986052 7.607126 9.481935 4.744403 6.036061 21 C 4.704278 8.679958 10.819747 6.054166 7.005167 22 C 6.078596 9.902157 11.610332 6.934968 7.903656 23 C 6.760584 10.171883 11.195502 6.736739 7.951581 24 C 6.292507 9.279590 9.908822 5.590949 7.112651 25 C 4.975485 7.966989 8.980889 4.462550 6.106329 26 C 5.265283 2.373852 3.622810 2.358888 2.976015 27 C 6.429409 3.622391 2.346931 2.646398 3.596760 28 C 7.599796 4.074760 1.344933 4.030654 4.595936 29 C 7.843688 3.614741 2.351606 4.944324 5.068678 30 C 6.924005 2.342239 3.608237 4.795956 4.646719 31 C 5.600124 1.354587 4.065381 3.685130 3.637622 32 H 8.070169 6.888204 6.621414 4.774674 3.125410 33 H 6.765013 3.342911 4.898873 4.261177 2.133152 34 H 4.126562 4.781650 5.735829 0.974298 3.239673 35 H 2.848932 2.275583 6.230885 3.357495 4.114654 36 H 2.453863 7.229576 10.618048 6.047644 6.865344 37 H 4.432321 8.684141 11.342869 6.555526 7.251595 38 H 6.777274 10.756493 12.649443 7.951781 8.741328 39 H 7.114967 9.724690 9.753398 5.780003 7.444705 40 H 4.914971 7.361364 7.988981 3.627374 5.630718 41 H 6.571630 4.511187 2.587054 2.247864 3.719023 42 H 8.877860 4.500861 2.596603 5.987759 6.030563 43 H 7.363412 2.555108 4.506557 5.765375 5.380130 44 H 4.130578 2.333304 6.146797 3.360590 2.075337 45 H 3.542152 3.868080 6.737257 2.709208 2.045970 46 H 4.208271 4.652189 5.517036 2.616239 5.170369 47 H 3.467245 4.384468 6.609505 3.938577 5.954754 48 H 4.613256 3.474539 4.914462 3.348373 5.237512 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473965 6.432638 0.000000 9 N 9.129864 11.228797 7.624242 0.000000 10 C 1.320059 1.359439 5.760467 9.918929 0.000000 11 C 2.203381 1.321552 5.650325 11.284596 2.088277 12 C 2.438350 3.602058 3.345580 9.962201 3.475129 13 C 3.300424 4.376144 2.955560 9.967142 4.273109 14 C 4.630648 5.868250 2.474290 10.036512 5.726936 15 C 5.748393 6.878844 3.182259 10.375173 6.761309 16 C 4.757605 6.437139 1.302971 8.885006 6.016472 17 C 6.084696 8.072143 2.305148 7.760263 7.402763 18 C 5.281868 7.385495 1.379649 6.862024 6.589015 19 C 8.207717 10.362466 6.482000 1.159868 9.081844 20 C 5.646658 7.874057 2.463312 5.387438 6.877719 21 C 6.531753 8.782647 3.726327 4.831212 7.724892 22 C 7.239120 9.494583 4.871024 3.508714 8.326646 23 C 7.163029 9.378766 5.079503 2.595291 8.156297 24 C 6.363404 8.530921 4.247537 3.509228 7.354435 25 C 5.554171 7.739611 2.868482 4.831982 6.674758 26 C 3.992527 4.275631 4.420520 11.307938 4.589217 27 C 4.332375 4.331921 5.187300 11.481483 4.664516 28 C 5.393985 4.861225 6.538358 12.795926 5.475100 29 C 6.087837 5.318209 7.208768 13.881067 6.152391 30 C 5.851836 5.268553 6.681901 13.747045 6.095251 31 C 4.872665 4.765826 5.351249 12.525773 5.362341 32 H 2.099312 2.151381 6.394606 9.639588 1.080843 33 H 3.231543 2.148777 6.124218 12.220735 3.147860 34 H 3.267494 5.017145 1.925727 8.129031 4.390587 35 H 5.106458 6.100779 3.316509 10.930660 6.141603 36 H 6.956498 8.969962 3.347934 7.718689 8.263699 37 H 6.897228 9.102187 4.065816 5.634879 8.115476 38 H 8.057605 10.296804 5.827831 3.491390 9.115153 39 H 6.624374 8.679226 4.887643 3.492255 7.493430 40 H 5.166257 7.237095 2.525508 5.645482 6.257395 41 H 4.125337 4.412140 4.937493 10.680409 4.472117 42 H 7.023824 6.024898 8.283469 14.883528 6.959977 43 H 6.650928 5.945638 7.440740 14.656856 6.868634 44 H 3.262785 3.968662 4.036817 10.874980 4.124962 45 H 2.522762 4.196156 2.737594 9.113353 3.756312 46 H 5.645352 6.910581 3.002133 9.651452 6.643475 47 H 6.656421 7.875515 3.486573 10.576453 7.732449 48 H 6.074499 6.860966 4.184767 11.331399 6.938662 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346204 1.553551 0.000000 14 C 4.760519 2.549246 1.563831 0.000000 15 C 5.839237 3.921321 2.560287 1.535516 0.000000 16 C 5.443122 2.968062 2.521204 1.506483 2.487518 17 C 7.220849 4.774899 4.810172 3.917143 4.683970 18 C 6.668575 4.355286 4.256147 3.668864 4.359651 19 C 10.330623 8.891755 8.888691 8.909275 9.277103 20 C 7.372808 5.318753 5.261086 4.931357 5.495087 21 C 8.341306 6.338608 6.491757 6.137498 6.787090 22 C 9.212219 7.410167 7.553778 7.333963 7.902538 23 C 9.215831 7.603545 7.587467 7.528026 7.942540 24 C 8.348906 6.779886 6.569533 6.589141 6.879255 25 C 7.384692 5.594734 5.322017 5.229779 5.568157 26 C 3.218304 2.512420 1.526217 2.538112 3.003490 27 C 3.606160 3.567806 2.533171 3.629271 3.682316 28 C 4.237619 4.702569 3.806452 4.778962 4.684929 29 C 4.539455 5.064429 4.351046 5.133825 5.126072 30 C 4.231936 4.383436 3.849076 4.427636 4.658731 31 C 3.575000 3.107889 2.562994 3.125111 3.624968 32 H 3.131938 4.461794 5.200847 6.636531 7.615838 33 H 1.080477 2.854823 3.539227 4.812907 5.838323 34 H 4.375820 2.655591 1.924542 2.487720 3.075440 35 H 4.872431 2.749979 2.166469 1.092104 2.154473 36 H 8.144757 5.732881 5.869189 4.953812 5.683889 37 H 8.579323 6.487936 6.781023 6.303458 7.067052 38 H 10.039798 8.262435 8.510134 8.263328 8.882928 39 H 8.602629 7.243148 6.914245 7.064378 7.216316 40 H 6.852419 5.129361 4.619183 4.608369 4.789500 41 H 3.913622 3.807961 2.725462 3.871176 3.833165 42 H 5.362929 6.109010 5.433901 6.185469 6.093919 43 H 4.886528 5.066512 4.698365 5.102218 5.371745 44 H 2.733441 1.090361 2.190363 2.807756 4.226709 45 H 3.308983 1.090311 2.180516 2.762019 4.198778 46 H 6.023848 4.220634 2.781899 2.169547 1.092037 47 H 6.795290 4.715334 3.510895 2.171496 1.092345 48 H 5.800431 4.242348 2.824873 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734861 6.613638 5.702160 0.000000 20 C 3.596571 2.537505 1.474671 4.227570 0.000000 21 C 4.716923 3.034760 2.503542 3.719572 1.400258 22 C 5.972908 4.411620 3.775457 2.453544 2.420883 23 C 6.316425 5.202700 4.266744 1.435424 2.792147 24 C 5.538496 4.939360 3.764804 2.453768 2.421024 25 C 4.155888 3.756641 2.486856 3.720076 1.399872 26 C 3.866648 6.243125 5.748520 10.258698 6.749525 27 C 4.882190 7.240852 6.554879 10.498108 7.363954 28 C 6.137862 8.534731 7.908919 11.833928 8.745468 29 C 6.585760 8.991444 8.551320 12.879539 9.539206 30 C 5.874230 8.214214 7.955366 12.693970 9.079914 31 C 4.527838 6.848394 6.598262 11.451281 7.747347 32 H 6.812722 8.022363 7.120177 8.897765 7.200367 33 H 5.697669 7.608849 7.193513 11.235540 8.050053 34 H 2.452597 4.194872 3.175119 7.071893 3.772050 35 H 2.120054 4.267349 4.329130 9.789998 5.699087 36 H 3.489688 1.079781 2.208800 6.611420 2.940091 37 H 4.822885 2.753555 2.729234 4.584728 2.161153 38 H 6.859488 5.077095 4.648592 2.675411 3.403667 39 H 6.179934 5.875689 4.633377 2.675763 3.403988 40 H 3.778709 4.023043 2.686530 4.593562 2.150955 41 H 4.904084 7.143389 6.283372 9.740134 6.905378 42 H 7.650943 10.059251 9.629156 13.898175 10.611099 43 H 6.517852 8.773346 8.654943 13.585781 9.854571 44 H 3.356158 5.095514 4.951145 9.787898 6.059433 45 H 2.579634 3.931006 3.509169 8.029947 4.423470 46 H 2.771807 4.805726 4.202329 8.590455 5.102794 47 H 2.697419 4.501066 4.416732 9.468553 5.611726 48 H 3.440359 5.716477 5.412468 10.249623 6.538450 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399697 0.000000 24 C 2.789274 2.426746 1.399152 0.000000 25 C 2.414419 2.789178 2.407556 1.386118 0.000000 26 C 8.005829 9.042374 8.997985 7.904694 6.702544 27 C 8.678797 9.581026 9.337499 8.131703 7.056574 28 C 10.061995 10.964319 10.697992 9.472043 8.421338 29 C 10.818287 11.820299 11.680835 10.510338 9.378129 30 C 10.293817 11.396384 11.419515 10.343118 9.121270 31 C 8.937345 10.064357 10.147685 9.121932 7.867670 32 H 7.958755 8.392506 8.116735 7.367775 6.879359 33 H 9.047080 10.005568 10.068128 9.183555 8.136017 34 H 5.091483 5.978189 5.818175 4.709125 3.526663 35 H 6.793387 8.061468 8.385689 7.534670 6.162432 36 H 2.942647 4.262003 5.272424 5.281555 4.281345 37 H 1.084394 2.133393 3.385684 3.873433 3.402004 38 H 2.146831 1.083860 2.157613 3.408531 3.873013 39 H 3.873247 3.408639 2.157052 1.083981 2.147629 40 H 3.395715 3.872729 3.390734 2.142426 1.083569 41 H 8.238903 9.026201 8.650740 7.392204 6.418917 42 H 11.896283 12.887147 12.719670 11.529524 10.419247 43 H 11.021485 12.176226 12.282703 11.252634 9.998043 44 H 6.996740 8.149096 8.469458 7.717593 6.493429 45 H 5.341767 6.429181 6.724697 6.024366 4.851663 46 H 6.461534 7.448695 7.319069 6.159420 4.927931 47 H 6.817053 7.974652 8.117549 7.145083 5.828697 48 H 7.844083 8.946221 8.938034 7.824644 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428912 1.384945 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394886 2.378961 2.720486 2.394076 1.384314 32 H 5.559229 5.492050 6.269203 7.036496 7.090085 33 H 3.050255 3.544626 3.919393 3.900405 3.445910 34 H 3.196752 3.609162 4.993494 5.876988 5.634912 35 H 2.758516 4.040220 4.998758 5.055841 4.099601 36 H 7.296779 8.316048 9.604897 10.031251 9.209546 37 H 8.304558 9.118243 10.487075 11.128998 10.480197 38 H 10.013695 10.597163 11.981340 12.807196 12.337562 39 H 8.131722 8.174286 9.461556 10.592644 10.567053 40 H 5.898141 6.137376 7.480397 8.486072 8.320225 41 H 2.146052 1.081635 2.145983 3.402900 3.867493 42 H 3.908210 3.404898 2.147717 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162191 1.083384 44 H 2.752839 3.993133 4.928724 4.988013 4.059294 45 H 3.461363 4.469099 5.690031 6.121684 5.431060 46 H 3.332427 3.678452 4.770631 5.476048 5.248199 47 H 4.010132 4.742985 5.666664 5.989827 5.425346 48 H 2.668723 3.205896 3.956623 4.270803 3.875414 31 32 33 34 35 31 C 0.000000 32 H 6.399114 0.000000 33 H 2.983671 4.162755 0.000000 34 H 4.434744 5.026417 4.940785 0.000000 35 H 2.823953 7.125605 4.717496 3.490633 0.000000 36 H 7.846065 8.836530 8.537579 5.235121 5.212417 37 H 9.101549 8.416492 9.218558 5.621963 6.806309 38 H 10.990890 9.139022 10.837210 6.998908 8.928223 39 H 9.422353 7.415628 9.463913 4.995813 8.072144 40 H 7.124649 6.526290 7.563980 2.752166 5.623861 41 H 3.367029 5.154256 4.127917 3.169624 4.522694 42 H 3.386795 7.794808 4.662393 6.930411 6.063115 43 H 2.135611 7.882597 3.961346 6.556480 4.572308 44 H 2.821869 5.161065 2.695784 3.633812 2.562422 45 H 4.113934 4.605658 3.796526 2.540024 3.070417 46 H 4.258903 7.390180 6.180681 2.647527 3.061410 47 H 4.432545 8.586674 6.758117 3.888607 2.512394 48 H 3.076601 7.833185 5.640874 3.742570 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726894 2.457344 0.000000 39 H 6.291909 4.957373 4.303537 0.000000 40 H 4.747534 4.298135 4.956573 2.472075 0.000000 41 H 8.219125 8.789852 10.064650 7.332301 5.455021 42 H 11.095177 12.212067 13.878552 11.571056 9.507483 43 H 9.719638 11.124177 13.085643 11.528955 9.238508 44 H 5.985582 7.000118 8.945264 8.242313 6.075953 45 H 4.836503 5.447487 7.241164 6.598913 4.561430 46 H 5.816585 6.899024 8.475622 6.380667 4.040602 47 H 5.393038 7.007449 8.908455 7.556085 5.157892 48 H 6.714300 8.125812 9.936712 8.085653 5.700143 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950470 2.518446 0.000000 44 H 4.475958 5.984970 4.539078 0.000000 45 H 4.538458 7.176852 6.087658 1.771930 0.000000 46 H 3.518081 6.435902 6.082608 4.762075 4.411489 47 H 4.911880 6.909255 6.005740 4.906642 4.853132 48 H 3.563934 5.172018 4.573571 4.424020 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319008 0.0729720 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4745653454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4321087957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000035 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3533 3402. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3663 3573. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002437 0.000001234 2 9 0.000000248 0.000001738 0.000002034 3 9 -0.000001411 -0.000000351 -0.000000389 4 8 -0.000000695 -0.000000021 -0.000001373 5 7 0.000001220 -0.000000652 -0.000000011 6 7 0.000001586 -0.000001223 -0.000000279 7 7 0.000001705 -0.000001541 -0.000000002 8 7 -0.000000727 0.000000171 -0.000000763 9 7 -0.000000293 -0.000003741 -0.000002021 10 6 0.000003766 -0.000001296 -0.000000900 11 6 0.000001440 0.000000319 -0.000000185 12 6 0.000001623 0.000001156 0.000000053 13 6 -0.000000359 -0.000000606 0.000001680 14 6 -0.000000182 0.000002056 -0.000000566 15 6 -0.000002511 -0.000000015 0.000000062 16 6 0.000000520 0.000001794 0.000000661 17 6 -0.000000212 0.000000557 0.000000308 18 6 0.000000008 0.000000672 0.000001699 19 6 0.000000945 -0.000001671 -0.000001145 20 6 -0.000000084 -0.000000367 0.000000913 21 6 0.000001099 -0.000000991 0.000000808 22 6 -0.000001261 0.000000019 -0.000000403 23 6 -0.000000562 -0.000002045 -0.000001441 24 6 -0.000000668 -0.000001863 -0.000002814 25 6 0.000000233 -0.000001409 -0.000000547 26 6 -0.000000137 0.000000578 -0.000000226 27 6 -0.000001273 -0.000000081 -0.000000246 28 6 -0.000001813 0.000000184 -0.000000761 29 6 -0.000000383 0.000000115 0.000000719 30 6 -0.000000004 0.000001592 0.000000165 31 6 0.000000172 0.000000087 0.000001192 32 1 0.000002005 -0.000002533 -0.000000881 33 1 0.000002158 -0.000000381 0.000000593 34 1 -0.000000651 -0.000000504 0.000000583 35 1 -0.000000326 0.000002303 0.000000807 36 1 0.000000585 0.000001508 0.000000840 37 1 0.000001270 0.000000308 0.000000390 38 1 0.000000754 -0.000001220 -0.000000534 39 1 -0.000000651 -0.000002196 -0.000001692 40 1 -0.000000809 -0.000001108 -0.000000772 41 1 -0.000001443 -0.000000325 -0.000000784 42 1 -0.000000912 0.000000690 0.000000158 43 1 -0.000000209 0.000002119 0.000001337 44 1 0.000000896 0.000000880 0.000001004 45 1 0.000000844 -0.000000065 0.000000268 46 1 -0.000002119 0.000001260 0.000000185 47 1 -0.000001550 0.000002141 0.000000710 48 1 -0.000001917 0.000001523 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003766 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001630 RMS 0.000000410 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -1.77D-09 DEPred=-1.76D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00010 0.00146 0.00320 0.00411 0.00514 Eigenvalues --- 0.00652 0.00794 0.00919 0.01062 0.01163 Eigenvalues --- 0.01556 0.01670 0.01815 0.01881 0.01945 Eigenvalues --- 0.02001 0.02105 0.02117 0.02153 0.02172 Eigenvalues --- 0.02180 0.02216 0.02288 0.02322 0.02350 Eigenvalues --- 0.02376 0.02457 0.02579 0.02659 0.02781 Eigenvalues --- 0.02977 0.03225 0.03735 0.03816 0.04448 Eigenvalues --- 0.04763 0.05006 0.05188 0.05224 0.05496 Eigenvalues --- 0.05655 0.05689 0.06474 0.06715 0.06719 Eigenvalues --- 0.07622 0.08079 0.08495 0.08760 0.09748 Eigenvalues --- 0.11248 0.11933 0.12368 0.13378 0.13870 Eigenvalues --- 0.14406 0.14902 0.15014 0.15190 0.15507 Eigenvalues --- 0.15767 0.15780 0.15889 0.16158 0.16447 Eigenvalues --- 0.17614 0.17963 0.18901 0.19283 0.19892 Eigenvalues --- 0.20327 0.21149 0.21427 0.21808 0.22186 Eigenvalues --- 0.22460 0.22622 0.22931 0.23396 0.24044 Eigenvalues --- 0.24165 0.24387 0.25887 0.26308 0.27125 Eigenvalues --- 0.27539 0.28137 0.29021 0.29634 0.29874 Eigenvalues --- 0.30816 0.31986 0.32770 0.33801 0.34088 Eigenvalues --- 0.34310 0.34485 0.34832 0.35021 0.35032 Eigenvalues --- 0.35202 0.35298 0.35484 0.35568 0.35639 Eigenvalues --- 0.35655 0.35808 0.35927 0.36182 0.36325 Eigenvalues --- 0.37125 0.37350 0.38254 0.39144 0.39499 Eigenvalues --- 0.41129 0.41670 0.43052 0.43323 0.44304 Eigenvalues --- 0.44691 0.45292 0.45758 0.45935 0.46690 Eigenvalues --- 0.47846 0.48406 0.49419 0.49581 0.49767 Eigenvalues --- 0.50632 0.52057 0.53086 0.55574 0.59364 Eigenvalues --- 0.60171 0.64800 1.26982 Eigenvalue 1 is 9.88D-05 Eigenvector: D59 D58 D56 D57 D55 1 -0.31229 -0.30961 -0.30431 -0.30313 -0.30164 D54 D62 D61 D60 D5 1 -0.29516 -0.29497 -0.29229 -0.28581 -0.09646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-7.81576859D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06399 0.01018 0.88729 0.29014 -0.25159 Iteration 1 RMS(Cart)= 0.00004138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27531 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00001 0.00000 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00001 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46227 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 -0.00001 0.00000 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00001 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00001 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95763 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00001 0.00000 2.12278 A11 2.15148 0.00000 0.00000 -0.00001 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86035 0.00000 0.00000 0.00000 0.00001 1.86036 A18 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89707 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 -0.00001 0.00000 1.91349 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86968 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00001 0.00001 1.90812 A26 1.92756 0.00000 -0.00001 -0.00001 -0.00001 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 -0.00001 0.00000 1.88995 A33 1.92290 0.00000 -0.00001 0.00001 0.00000 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92526 A35 1.92878 0.00000 0.00000 0.00000 0.00001 1.92879 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00001 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10971 A44 2.24732 0.00000 0.00000 -0.00001 -0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20843 0.00000 0.00000 -0.00001 0.00000 2.20843 A48 2.11335 0.00000 0.00000 -0.00001 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00001 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00001 2.07941 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 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0.00000 0.00000 -0.00001 0.00000 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00000 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 A85 3.14184 0.00000 0.00002 0.00000 0.00002 3.14186 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12761 0.00000 -0.00001 -0.00002 -0.00003 3.12758 D3 0.00806 0.00000 0.00001 0.00001 0.00001 0.00807 D4 -3.11312 0.00000 0.00000 0.00002 0.00002 -3.11310 D5 1.26511 0.00000 -0.00001 -0.00003 -0.00004 1.26507 D6 -0.84827 0.00000 -0.00001 -0.00003 -0.00004 -0.84831 D7 -2.94935 0.00000 -0.00001 -0.00002 -0.00003 -2.94938 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00001 0.00001 0.00002 3.08672 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14007 D12 -3.08135 0.00000 -0.00001 -0.00001 -0.00002 -3.08137 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0.00000 0.00000 0.00000 3.13921 D87 -3.11606 0.00000 0.00001 0.00000 0.00001 -3.11605 D88 0.01587 0.00000 0.00001 -0.00002 -0.00001 0.01587 D89 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13792 D90 0.00037 0.00000 0.00000 -0.00002 -0.00002 0.00036 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 -0.00001 0.00000 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14079 0.00000 -0.00001 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13505 D99 3.13838 0.00000 0.00001 0.00001 0.00002 3.13840 D100 0.00335 0.00000 0.00001 -0.00001 0.00000 0.00335 D101 -3.10968 0.00000 0.00000 0.00002 0.00002 -3.10966 D102 0.02726 0.00000 -0.00001 0.00001 0.00001 0.02727 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 -0.00001 -0.00001 3.13870 D105 -0.02211 0.00000 0.00001 -0.00002 -0.00001 -0.02212 D106 3.10876 0.00000 0.00000 -0.00002 -0.00001 3.10874 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 -0.00001 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 -0.00001 -0.00045 D111 0.00225 0.00000 -0.00001 0.00001 0.00001 0.00226 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14042 0.00000 0.00001 -0.00001 0.00000 -3.14042 D114 0.00065 0.00000 0.00000 0.00000 0.00001 0.00065 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00070 0.00000 0.00000 0.00001 0.00000 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00070 0.00000 0.00000 -0.00001 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.287530D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927847 6.677456 2 9 0 -2.006642 10.812454 2.835595 3 9 0 2.412496 9.468889 0.000280 4 8 0 1.072992 8.393407 4.471684 5 7 0 1.117143 11.170044 5.084233 6 7 0 2.152172 10.906931 5.913918 7 7 0 2.698861 12.551817 4.461784 8 7 0 -0.511438 7.358173 6.486291 9 7 0 3.789871 4.281618 11.978347 10 6 0 3.071491 11.760078 5.502154 11 6 0 1.463218 12.146013 4.227234 12 6 0 -0.104866 10.396230 5.145451 13 6 0 -0.064434 9.169057 4.193650 14 6 0 -1.365225 8.319595 4.372330 15 6 0 -1.373929 7.104417 3.433672 16 6 0 -1.499465 7.859427 5.800513 17 6 0 -2.209275 7.235668 8.040656 18 6 0 -0.890984 7.007030 7.765383 19 6 0 2.997844 4.743966 11.268262 20 6 0 0.109631 6.428786 8.681386 21 6 0 -0.108397 6.398294 10.064230 22 6 0 0.832828 5.843394 10.916329 23 6 0 2.017468 5.315893 10.389515 24 6 0 2.251183 5.348577 9.010406 25 6 0 1.300481 5.902293 8.167263 26 6 0 0.062688 9.652292 2.751555 27 6 0 1.188230 9.325187 1.997434 28 6 0 1.313642 9.799306 0.701843 29 6 0 0.353459 10.599932 0.105925 30 6 0 -0.775102 10.932401 0.846878 31 6 0 -0.898908 10.457697 2.141347 32 1 0 4.042803 11.817520 5.972764 33 1 0 0.793221 12.525521 3.469272 34 1 0 0.904164 7.946087 5.320600 35 1 0 -2.219759 8.957264 4.136021 36 1 0 -2.757800 7.022047 8.945869 37 1 0 -1.011538 6.825441 10.485887 38 1 0 0.658256 5.825270 11.985885 39 1 0 3.169833 4.940001 8.605234 40 1 0 1.475243 5.923899 7.098098 41 1 0 1.961427 8.705059 2.430497 42 1 0 0.486029 10.953374 -0.909329 43 1 0 -1.558329 11.555713 0.432439 44 1 0 -0.946308 11.045146 4.900966 45 1 0 -0.210056 10.061575 6.177787 46 1 0 -0.494836 6.482361 3.614744 47 1 0 -2.270601 6.503177 3.600119 48 1 0 -1.365247 7.426838 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904442 0.000000 3 F 8.727989 5.419682 0.000000 4 O 4.649048 4.244139 4.790030 0.000000 5 N 5.471987 3.865524 5.515292 2.843744 0.000000 6 N 5.994137 5.175009 6.091539 3.092324 1.352364 7 N 7.660707 5.273673 5.430605 4.464966 2.190564 8 N 2.553178 5.243592 7.421108 2.764194 4.375888 9 N 9.348818 12.642835 13.125511 8.979879 10.105577 10 C 7.269398 5.813429 5.996203 4.048499 2.083812 11 C 6.607079 3.969253 5.092668 3.780752 1.344147 12 C 4.096424 3.020832 5.802574 2.419218 1.447703 13 C 4.035567 2.883962 4.879492 1.404520 2.488616 14 C 2.848929 2.997884 5.891254 2.441357 3.846299 15 C 3.717692 3.808879 5.631689 2.954046 5.045703 16 C 1.733221 4.215250 7.178893 2.944224 4.280173 17 C 1.717991 6.318790 9.539166 4.985097 5.940101 18 C 2.539594 6.326828 8.790367 4.077707 5.343390 19 C 8.191556 11.531751 12.232537 7.950908 9.114478 20 C 3.986052 7.607130 9.481931 4.744406 6.036068 21 C 4.704266 8.679937 10.819730 6.054150 7.005135 22 C 6.078583 9.902141 11.610327 6.934961 7.903630 23 C 6.760581 10.171889 11.195518 6.736753 7.951583 24 C 6.292510 9.279617 9.908853 5.590985 7.112689 25 C 4.975490 7.967021 8.980913 4.462589 6.106380 26 C 5.265265 2.373850 3.622809 2.358888 2.976044 27 C 6.429386 3.622386 2.346935 2.646396 3.596787 28 C 7.599777 4.074758 1.344933 4.030654 4.595964 29 C 7.843670 3.614739 2.351606 4.944323 5.068707 30 C 6.923988 2.342237 3.608237 4.795953 4.646746 31 C 5.600109 1.354587 4.065379 3.685126 3.637647 32 H 8.070145 6.888234 6.621521 4.774680 3.125411 33 H 6.765039 3.342959 4.898873 4.261158 2.133154 34 H 4.126559 4.781642 5.735835 0.974298 3.239619 35 H 2.848919 2.275578 6.230882 3.357501 4.114659 36 H 2.453863 7.229583 10.618030 6.047638 6.865369 37 H 4.432294 8.684092 11.342829 6.555487 7.251532 38 H 6.777255 10.756463 12.649429 7.951764 8.741280 39 H 7.114971 9.724727 9.753442 5.780051 7.444757 40 H 4.914981 7.361415 7.989020 3.627441 5.630802 41 H 6.571611 4.511185 2.587055 2.247863 3.719043 42 H 8.877841 4.500858 2.596605 5.987759 6.030592 43 H 7.363399 2.555109 4.506555 5.765374 5.380157 44 H 4.130617 2.333283 6.146778 3.360592 2.075336 45 H 3.542129 3.868046 6.737259 2.709204 2.045977 46 H 4.208320 4.652132 5.516908 2.616204 5.170323 47 H 3.467190 4.384523 6.609515 3.938555 5.954751 48 H 4.613205 3.474514 4.914526 3.348470 5.237575 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473936 6.432618 0.000000 9 N 9.129848 11.228767 7.624246 0.000000 10 C 1.320060 1.359439 5.760440 9.918896 0.000000 11 C 2.203380 1.321554 5.650311 11.284581 2.088279 12 C 2.438355 3.602061 3.345585 9.962225 3.475135 13 C 3.300434 4.376158 2.955556 9.967158 4.273125 14 C 4.630646 5.868262 2.474291 10.036522 5.726943 15 C 5.748401 6.878866 3.182258 10.375186 6.761328 16 C 4.757582 6.437131 1.302975 8.885011 6.016455 17 C 6.084686 8.072147 2.305148 7.760256 7.402754 18 C 5.281850 7.385487 1.379650 6.862021 6.588996 19 C 8.207697 10.362435 6.482005 1.159868 9.081808 20 C 5.646648 7.874050 2.463317 5.387434 6.877703 21 C 6.531697 8.782593 3.726320 4.831216 7.724827 22 C 7.239074 9.494533 4.871021 3.508722 8.326586 23 C 7.163017 9.378746 5.079511 2.595289 8.156271 24 C 6.363438 8.530946 4.247553 3.509222 7.354459 25 C 5.554218 7.739652 2.868502 4.831978 6.674798 26 C 3.992568 4.275692 4.420503 11.307949 4.589276 27 C 4.332429 4.331993 5.187278 11.481496 4.664593 28 C 5.394042 4.861307 6.538339 12.795942 5.475186 29 C 6.087889 5.318296 7.208752 13.881081 6.152473 30 C 5.851877 5.268631 6.681886 13.747054 6.095320 31 C 4.872698 4.765890 5.351235 12.525780 5.362396 32 H 2.099315 2.151379 6.394575 9.639545 1.080842 33 H 3.231543 2.148775 6.124216 12.220728 3.147861 34 H 3.267437 5.017096 1.925722 8.129036 4.390535 35 H 5.106456 6.100799 3.316507 10.930663 6.141613 36 H 6.956499 8.969979 3.347932 7.718670 8.263701 37 H 6.897138 9.102102 4.065793 5.634891 8.115377 38 H 8.057534 10.296728 5.827823 3.491408 9.115065 39 H 6.624429 8.679270 4.887661 3.492249 7.493478 40 H 5.166345 7.237174 2.525540 5.645477 6.257478 41 H 4.125390 4.412196 4.937472 10.680425 4.472187 42 H 7.023879 6.024989 8.283453 14.883544 6.960065 43 H 6.650966 5.945714 7.440728 14.656865 6.868698 44 H 3.262783 3.968652 4.036847 10.875018 4.124957 45 H 2.522771 4.196162 2.737588 9.113387 3.756321 46 H 5.645322 6.910533 3.002183 9.651520 6.643440 47 H 6.656398 7.875536 3.486497 10.576358 7.732444 48 H 6.074583 6.861068 4.184790 11.331465 6.938767 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346209 1.553548 0.000000 14 C 4.760527 2.549242 1.563832 0.000000 15 C 5.839250 3.921319 2.560290 1.535517 0.000000 16 C 5.443117 2.968060 2.521200 1.506480 2.487516 17 C 7.220864 4.774924 4.810175 3.917134 4.683944 18 C 6.668577 4.355307 4.256151 3.668861 4.359638 19 C 10.330607 8.891778 8.888707 8.909286 9.277118 20 C 7.372812 5.318784 5.261099 4.931362 5.495083 21 C 8.341269 6.338604 6.491746 6.137487 6.787082 22 C 9.212187 7.410170 7.553775 7.333958 7.902538 23 C 9.215825 7.603573 7.587484 7.528038 7.942552 24 C 8.348938 6.779944 6.569573 6.589166 6.879271 25 C 7.384738 5.594803 5.322062 5.229805 5.568164 26 C 3.218348 2.512421 1.526209 2.538095 3.003467 27 C 3.606201 3.567806 2.533162 3.629253 3.682290 28 C 4.237664 4.702567 3.806446 4.778948 4.684907 29 C 4.539507 5.064423 4.351038 5.133811 5.126050 30 C 4.231990 4.383426 3.849067 4.427619 4.658708 31 C 3.575049 3.107880 2.562984 3.125094 3.624947 32 H 3.131939 4.461802 5.200865 6.636538 7.615859 33 H 1.080476 2.854823 3.539229 4.812922 5.838337 34 H 4.375771 2.655565 1.924541 2.487741 3.075486 35 H 4.872449 2.749971 2.166472 1.092104 2.154476 36 H 8.144786 5.732918 5.869196 4.953803 5.683855 37 H 8.579256 6.487900 6.780987 6.303425 7.067028 38 H 10.039742 8.262419 8.510119 8.263314 8.882924 39 H 8.602676 7.243217 6.914295 7.064410 7.216337 40 H 6.852497 5.129457 4.619251 4.608410 4.789512 41 H 3.913648 3.807966 2.725457 3.871164 3.833147 42 H 5.362981 6.109003 5.433893 6.185454 6.093896 43 H 4.886581 5.066502 4.698357 5.102204 5.371726 44 H 2.733430 1.090362 2.190366 2.807770 4.226719 45 H 3.308986 1.090311 2.180503 2.761990 4.198756 46 H 6.023792 4.220606 2.781854 2.169549 1.092037 47 H 6.795313 4.715329 3.510893 2.171495 1.092344 48 H 5.800507 4.242381 2.824930 2.173992 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431285 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734867 6.613630 5.702158 0.000000 20 C 3.596575 2.537502 1.474672 4.227567 0.000000 21 C 4.716913 3.034755 2.503538 3.719573 1.400258 22 C 5.972902 4.411611 3.775452 2.453547 2.420881 23 C 6.316432 5.202694 4.266743 1.435422 2.792145 24 C 5.538514 4.939353 3.764805 2.453767 2.421022 25 C 4.155908 3.756634 2.486859 3.720075 1.399872 26 C 3.866630 6.243114 5.748510 10.258709 6.749525 27 C 4.882168 7.240833 6.554862 10.498121 7.363948 28 C 6.137845 8.534715 7.908905 11.833943 8.745465 29 C 6.585744 8.991431 8.551308 12.879552 9.539205 30 C 5.874212 8.214203 7.955355 12.693979 9.079913 31 C 4.527822 6.848385 6.598253 11.451287 7.747347 32 H 6.812702 8.022345 7.120151 8.897719 7.200342 33 H 5.697677 7.608881 7.193529 11.235533 8.050069 34 H 2.452602 4.194866 3.175114 7.071898 3.772051 35 H 2.120048 4.267339 4.329125 9.790001 5.699088 36 H 3.489682 1.079780 2.208796 6.611399 2.940080 37 H 4.822854 2.753545 2.729221 4.584735 2.161152 38 H 6.859474 5.077085 4.648585 2.675420 3.403665 39 H 6.179955 5.875681 4.633378 2.675767 3.403985 40 H 3.778741 4.023036 2.686535 4.593563 2.150955 41 H 4.904067 7.143371 6.283356 9.740149 6.905374 42 H 7.650926 10.059236 9.629144 13.898190 10.611097 43 H 6.517838 8.773340 8.654937 13.585789 9.854573 44 H 3.356184 5.095572 4.951194 9.787934 6.059485 45 H 2.579606 3.931018 3.509184 8.029977 4.423501 46 H 2.771854 4.805775 4.202382 8.590528 5.102854 47 H 2.697369 4.500964 4.416632 9.468461 5.611624 48 H 3.440356 5.716440 5.412468 10.249687 6.538473 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399701 0.000000 24 C 2.789277 2.426750 1.399154 0.000000 25 C 2.414423 2.789181 2.407558 1.386119 0.000000 26 C 8.005810 9.042364 8.997996 7.904725 6.702575 27 C 8.678776 9.581017 9.337510 8.131732 7.056600 28 C 10.061977 10.964313 10.698007 9.472074 8.421365 29 C 10.818267 11.820291 11.680847 10.510369 9.378157 30 C 10.293794 11.396371 11.419523 10.343146 9.121297 31 C 8.937323 10.064343 10.147692 9.121959 7.867698 32 H 7.958679 8.392434 8.116700 7.367795 6.879395 33 H 9.047060 10.005551 10.068131 9.183591 8.136067 34 H 5.091460 5.978176 5.818183 4.709159 3.526705 35 H 6.793368 8.061455 8.385693 7.534691 6.162455 36 H 2.942641 4.261989 5.272405 5.281532 4.281322 37 H 1.084395 2.133397 3.385690 3.873437 3.402006 38 H 2.146828 1.083861 2.157619 3.408537 3.873017 39 H 3.873252 3.408646 2.157057 1.083982 2.147627 40 H 3.395719 3.872733 3.390737 2.142428 1.083569 41 H 8.238885 9.026196 8.650754 7.392235 6.418943 42 H 11.896264 12.887139 12.719684 11.529556 10.419274 43 H 11.021465 12.176213 12.282712 11.252663 9.998073 44 H 6.996758 8.149119 8.469502 7.717664 6.493511 45 H 5.341760 6.429186 6.724731 6.024432 4.851738 46 H 6.461600 7.448766 7.319142 6.159485 4.927989 47 H 6.816954 7.974555 8.117455 7.144987 5.828593 48 H 7.844094 8.946249 8.938090 7.824714 6.542624 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405789 1.385306 0.000000 29 C 2.825230 2.428913 1.384944 0.000000 30 C 2.443024 2.785963 2.380713 1.390395 0.000000 31 C 1.394883 2.378957 2.720483 2.394075 1.384313 32 H 5.559291 5.492136 6.269300 7.036588 7.090159 33 H 3.050285 3.544640 3.919407 3.900434 3.445956 34 H 3.196750 3.609162 4.993497 5.876990 5.634909 35 H 2.758509 4.040211 4.998753 5.055836 4.099592 36 H 7.296771 8.316031 9.604883 10.031241 9.209540 37 H 8.304513 9.118198 10.487032 11.128953 10.480148 38 H 10.013673 10.597144 11.981323 12.807175 12.337535 39 H 8.131764 8.174328 9.461600 10.592687 10.567093 40 H 5.898192 6.137420 7.480440 8.486116 8.320271 41 H 2.146052 1.081636 2.145984 3.402901 3.867492 42 H 3.908210 3.404900 2.147717 1.083161 2.162211 43 H 3.410133 3.868855 3.377242 2.162189 1.083384 44 H 2.752832 3.993120 4.928705 4.987988 4.059267 45 H 3.461354 4.469097 5.690028 6.121674 5.431041 46 H 3.332324 3.678323 4.770503 5.475929 5.248093 47 H 4.010140 4.742980 5.666680 5.989865 5.425392 48 H 2.668762 3.205958 3.956674 4.270824 3.875408 31 32 33 34 35 31 C 0.000000 32 H 6.399170 0.000000 33 H 2.983719 4.162754 0.000000 34 H 4.434739 5.026367 4.940743 0.000000 35 H 2.823945 7.125613 4.717526 3.490645 0.000000 36 H 7.846062 8.836522 8.537628 5.235113 5.212408 37 H 9.101500 8.416382 9.218511 5.621916 6.806266 38 H 10.990863 9.138919 10.837171 6.998882 8.928199 39 H 9.422391 7.415676 9.463958 4.995860 8.072172 40 H 7.124697 6.526371 7.564056 2.752249 5.623900 41 H 3.367026 5.154337 4.127915 3.169628 4.522691 42 H 3.386793 7.794908 4.662419 6.930414 6.063109 43 H 2.135613 7.882666 3.961397 6.556478 4.572302 44 H 2.821850 5.161060 2.695778 3.633801 2.562434 45 H 4.113913 4.605669 3.796531 2.539990 3.070377 46 H 4.258811 7.390152 6.180617 2.647572 3.061411 47 H 4.432582 8.586662 6.758162 3.888596 2.512433 48 H 3.076599 7.833298 5.640936 3.742682 2.473990 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726882 2.457346 0.000000 39 H 6.291882 4.957378 4.303547 0.000000 40 H 4.747509 4.298135 4.956577 2.472073 0.000000 41 H 8.219107 8.789812 10.064635 7.332345 5.455065 42 H 11.095165 12.212021 13.878532 11.571100 9.507526 43 H 9.719638 11.124130 13.085616 11.528996 9.238556 44 H 5.985655 7.000107 8.945267 8.242391 6.076057 45 H 4.836529 5.447445 7.241150 6.598990 4.561532 46 H 5.816629 6.899079 8.475695 6.380726 4.040650 47 H 5.392925 7.007346 8.908358 7.555992 5.157788 48 H 6.714249 8.125793 9.936732 8.085739 5.700214 41 42 43 44 45 41 H 0.000000 42 H 4.287908 0.000000 43 H 4.950469 2.518442 0.000000 44 H 4.475952 5.984943 4.539051 0.000000 45 H 4.538465 7.176842 6.087636 1.771934 0.000000 46 H 3.517961 6.435781 6.082514 4.762058 4.411470 47 H 4.911860 6.909296 6.005801 4.906673 4.853084 48 H 3.564021 5.172033 4.573547 4.424036 4.756350 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4735025463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4310461329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000011 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3075 756. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001302 0.000001229 0.000001544 2 9 -0.000000087 0.000001538 0.000002115 3 9 -0.000001708 -0.000000409 -0.000000027 4 8 -0.000002299 0.000001558 -0.000001818 5 7 -0.000001128 -0.000001575 0.000000699 6 7 0.000002175 -0.000001900 0.000000507 7 7 0.000000663 -0.000002401 -0.000000117 8 7 -0.000003933 0.000000873 -0.000000819 9 7 0.000000163 -0.000003058 -0.000001356 10 6 0.000001990 -0.000001005 -0.000002391 11 6 0.000004361 0.000001653 -0.000001083 12 6 0.000003423 0.000001975 -0.000000028 13 6 -0.000001368 -0.000002681 0.000002093 14 6 0.000001354 0.000001520 0.000000256 15 6 -0.000002431 0.000000607 0.000000042 16 6 0.000004763 -0.000000551 0.000001521 17 6 0.000000448 0.000000504 0.000001847 18 6 -0.000000189 0.000000569 0.000000622 19 6 0.000000836 -0.000003488 -0.000001441 20 6 -0.000001426 0.000000436 0.000000508 21 6 0.000000615 -0.000002393 -0.000000748 22 6 0.000001633 0.000000072 -0.000000453 23 6 -0.000003378 -0.000000513 -0.000002421 24 6 -0.000000862 -0.000001680 -0.000002142 25 6 0.000000660 0.000000268 0.000000319 26 6 0.000002256 0.000002119 0.000000062 27 6 0.000001955 0.000000432 -0.000003970 28 6 -0.000001878 -0.000000971 0.000000639 29 6 -0.000001030 -0.000000234 0.000001323 30 6 0.000000769 0.000001753 -0.000001149 31 6 -0.000002271 0.000002343 0.000000026 32 1 0.000002278 -0.000002734 -0.000000233 33 1 0.000001457 -0.000000522 0.000000856 34 1 -0.000000830 -0.000001836 0.000000278 35 1 -0.000000386 0.000002563 0.000000208 36 1 0.000000163 0.000002145 0.000001375 37 1 0.000002088 0.000000240 0.000000663 38 1 0.000001289 -0.000001679 -0.000000710 39 1 -0.000000972 -0.000002446 -0.000000909 40 1 -0.000001031 -0.000001398 -0.000000811 41 1 -0.000001991 -0.000000132 -0.000000923 42 1 -0.000000641 0.000000837 -0.000000036 43 1 -0.000000276 0.000001919 0.000001839 44 1 0.000000936 -0.000000175 0.000001451 45 1 0.000001173 0.000001501 0.000000959 46 1 -0.000002111 0.000001349 0.000000891 47 1 -0.000002199 0.000001816 0.000000320 48 1 -0.000001717 0.000001962 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004763 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003751 RMS 0.000000746 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 3.21D-10 DEPred=-1.29D-10 R=-2.49D+00 Trust test=-2.49D+00 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00088 0.00243 0.00313 0.00462 0.00528 Eigenvalues --- 0.00741 0.00832 0.00965 0.01085 0.01498 Eigenvalues --- 0.01528 0.01658 0.01792 0.01919 0.01943 Eigenvalues --- 0.01995 0.02111 0.02135 0.02165 0.02182 Eigenvalues --- 0.02209 0.02227 0.02295 0.02320 0.02361 Eigenvalues --- 0.02386 0.02455 0.02549 0.02590 0.02720 Eigenvalues --- 0.03010 0.03446 0.03735 0.03877 0.04449 Eigenvalues --- 0.04777 0.05033 0.05105 0.05232 0.05461 Eigenvalues --- 0.05686 0.05725 0.06553 0.06622 0.06657 Eigenvalues --- 0.07602 0.08254 0.08359 0.08741 0.10864 Eigenvalues --- 0.11535 0.12205 0.12911 0.13148 0.14275 Eigenvalues --- 0.14351 0.15006 0.15082 0.15244 0.15508 Eigenvalues --- 0.15762 0.15873 0.15947 0.16185 0.16533 Eigenvalues --- 0.17517 0.18150 0.18958 0.19250 0.19902 Eigenvalues --- 0.20084 0.21122 0.21475 0.22103 0.22317 Eigenvalues --- 0.22414 0.22837 0.23076 0.23442 0.23905 Eigenvalues --- 0.24050 0.24544 0.25988 0.26580 0.27086 Eigenvalues --- 0.27476 0.28509 0.28751 0.29495 0.29923 Eigenvalues --- 0.30875 0.32256 0.33060 0.33659 0.34120 Eigenvalues --- 0.34311 0.34420 0.34670 0.34899 0.35032 Eigenvalues --- 0.35165 0.35374 0.35477 0.35581 0.35614 Eigenvalues --- 0.35725 0.35795 0.35886 0.36164 0.36367 Eigenvalues --- 0.37332 0.37484 0.38524 0.39130 0.39389 Eigenvalues --- 0.40751 0.41428 0.42977 0.43191 0.44201 Eigenvalues --- 0.44443 0.45097 0.45782 0.46282 0.47406 Eigenvalues --- 0.47804 0.48124 0.48577 0.49506 0.49671 Eigenvalues --- 0.50563 0.51871 0.52796 0.55368 0.59334 Eigenvalues --- 0.60191 0.64111 1.26911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-3.06031104D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03423 0.05638 0.00963 0.55289 0.34687 Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27531 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65416 0.00000 -0.00001 0.00000 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 -0.00001 0.00000 -0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46227 0.00000 -0.00001 0.00000 -0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 -0.00001 2.95521 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00001 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 -0.00001 0.00000 -0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.055144D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927833 6.677450 2 9 0 -2.006631 10.812458 2.835605 3 9 0 2.412499 9.468885 0.000277 4 8 0 1.072986 8.393385 4.471680 5 7 0 1.117140 11.170041 5.084234 6 7 0 2.152185 10.906918 5.913897 7 7 0 2.698847 12.551821 4.461772 8 7 0 -0.511453 7.358168 6.486297 9 7 0 3.789870 4.281601 11.978333 10 6 0 3.071497 11.760071 5.502126 11 6 0 1.463202 12.146022 4.227239 12 6 0 -0.104859 10.396218 5.145463 13 6 0 -0.064432 9.169046 4.193655 14 6 0 -1.365224 8.319589 4.372325 15 6 0 -1.373930 7.104412 3.433665 16 6 0 -1.499471 7.859415 5.800511 17 6 0 -2.209288 7.235677 8.040664 18 6 0 -0.890997 7.007039 7.765395 19 6 0 2.997848 4.743956 11.268247 20 6 0 0.109624 6.428805 8.681399 21 6 0 -0.108405 6.398279 10.064242 22 6 0 0.832829 5.843380 10.916332 23 6 0 2.017469 5.315899 10.389508 24 6 0 2.251191 5.348617 9.010403 25 6 0 1.300488 5.902345 8.167271 26 6 0 0.062702 9.652300 2.751559 27 6 0 1.188242 9.325193 1.997432 28 6 0 1.313646 9.799304 0.701840 29 6 0 0.353463 10.599928 0.105925 30 6 0 -0.775094 10.932406 0.846880 31 6 0 -0.898899 10.457705 2.141352 32 1 0 4.042813 11.817508 5.972727 33 1 0 0.793187 12.525535 3.469296 34 1 0 0.904148 7.946038 5.320581 35 1 0 -2.219752 8.957265 4.136011 36 1 0 -2.757814 7.022084 8.945884 37 1 0 -1.011546 6.825410 10.485911 38 1 0 0.658257 5.825224 11.985887 39 1 0 3.169847 4.940055 8.605231 40 1 0 1.475252 5.923967 7.098107 41 1 0 1.961436 8.705062 2.430494 42 1 0 0.486033 10.953368 -0.909331 43 1 0 -1.558323 11.555720 0.432447 44 1 0 -0.946315 11.045119 4.900992 45 1 0 -0.210035 10.061567 6.177802 46 1 0 -0.494879 6.482316 3.614797 47 1 0 -2.270644 6.503217 3.600049 48 1 0 -1.365161 7.426839 2.390097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649054 4.244137 4.790035 0.000000 5 N 5.472001 3.865507 5.515297 2.843763 0.000000 6 N 5.994165 5.174993 6.091519 3.092330 1.352365 7 N 7.660721 5.273645 5.430601 4.464987 2.190565 8 N 2.553176 5.243590 7.421124 2.764201 4.375897 9 N 9.348824 12.642824 13.125505 8.979870 10.105577 10 C 7.269423 5.813405 5.996178 4.048510 2.083813 11 C 6.607089 3.969229 5.092684 3.780780 1.344150 12 C 4.096434 3.020834 5.802583 2.419223 1.447699 13 C 4.035574 2.883963 4.879499 1.404517 2.488620 14 C 2.848938 2.997884 5.891255 2.441350 3.846300 15 C 3.717697 3.808883 5.631690 2.954036 5.045706 16 C 1.733227 4.215251 7.178901 2.944224 4.280181 17 C 1.717993 6.318787 9.539180 4.985104 5.940103 18 C 2.539595 6.326823 8.790383 4.077713 5.343391 19 C 8.191563 11.531737 12.232527 7.950896 9.114474 20 C 3.986056 7.607119 9.481940 4.744405 6.036058 21 C 4.704284 8.679945 10.819749 6.054163 7.005152 22 C 6.078599 9.902142 11.610336 6.934965 7.903639 23 C 6.760585 10.171873 11.195511 6.736740 7.951572 24 C 6.292508 9.279587 9.908834 5.590956 7.112654 25 C 4.975487 7.966989 8.980900 4.462559 6.106337 26 C 5.265282 2.373851 3.622808 2.358889 2.976030 27 C 6.429405 3.622389 2.346930 2.646403 3.596785 28 C 7.599788 4.074760 1.344933 4.030659 4.595967 29 C 7.843678 3.614743 2.351606 4.944327 5.068708 30 C 6.923997 2.342241 3.608238 4.795957 4.646740 31 C 5.600120 1.354588 4.065380 3.685129 3.637636 32 H 8.070171 6.888210 6.621489 4.774687 3.125411 33 H 6.765034 3.342929 4.898915 4.261188 2.133152 34 H 4.126562 4.781642 5.735836 0.974299 3.239663 35 H 2.848934 2.275570 6.230875 3.357493 4.114651 36 H 2.453863 7.229573 10.618044 6.047645 6.865360 37 H 4.432328 8.684120 11.342864 6.555516 7.251568 38 H 6.777279 10.756477 12.649445 7.951777 8.741307 39 H 7.114968 9.724691 9.753415 5.780014 7.444712 40 H 4.914971 7.361370 7.988996 3.627391 5.630738 41 H 6.571629 4.511185 2.587052 2.247871 3.719045 42 H 8.877848 4.500863 2.596603 5.987763 6.030594 43 H 7.363401 2.555110 4.506559 5.765375 5.380146 44 H 4.130599 2.333287 6.146800 3.360592 2.075339 45 H 3.542158 3.868059 6.737267 2.709211 2.045972 46 H 4.208271 4.652168 5.516991 2.616226 5.170359 47 H 3.467219 4.384477 6.609491 3.938571 5.954758 48 H 4.613238 3.474533 4.914459 3.348397 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473951 6.432633 0.000000 9 N 9.129853 11.228782 7.624244 0.000000 10 C 1.320060 1.359438 5.760457 9.918912 0.000000 11 C 2.203382 1.321552 5.650323 11.284589 2.088278 12 C 2.438351 3.602059 3.345580 9.962206 3.475132 13 C 3.300428 4.376160 2.955557 9.967144 4.273120 14 C 4.630647 5.868260 2.474294 10.036518 5.726941 15 C 5.748399 6.878866 3.182267 10.375184 6.761324 16 C 4.757597 6.437140 1.302970 8.885008 6.016469 17 C 6.084702 8.072153 2.305148 7.760264 7.402770 18 C 5.281862 7.385494 1.379651 6.862023 6.589010 19 C 8.207698 10.362444 6.482000 1.159868 9.081819 20 C 5.646647 7.874050 2.463316 5.387436 6.877708 21 C 6.531727 8.782620 3.726328 4.831212 7.724862 22 C 7.239094 9.494554 4.871025 3.508716 8.326614 23 C 7.163012 9.378747 5.079504 2.595292 8.156276 24 C 6.363400 8.530920 4.247541 3.509226 7.354431 25 C 5.554173 7.739617 2.868487 4.831980 6.674760 26 C 3.992542 4.275666 4.420516 11.307941 4.589244 27 C 4.332405 4.331977 5.187298 11.481492 4.664563 28 C 5.394024 4.861299 6.538354 12.795937 5.475161 29 C 6.087872 5.318282 7.208762 13.881075 6.152449 30 C 5.851861 5.268607 6.681894 13.747048 6.095293 31 C 4.872679 4.765863 5.351242 12.525774 5.362369 32 H 2.099311 2.151382 6.394592 9.639563 1.080842 33 H 3.231543 2.148777 6.124220 12.220731 3.147861 34 H 3.267481 5.017145 1.925723 8.129031 4.390581 35 H 5.106453 6.100785 3.316511 10.930663 6.141604 36 H 6.956507 8.969973 3.347934 7.718689 8.263707 37 H 6.897189 9.102146 4.065813 5.634880 8.115432 38 H 8.057574 10.296767 5.827832 3.491394 9.115113 39 H 6.624377 8.679232 4.887649 3.492250 7.493434 40 H 5.166274 7.237119 2.525517 5.645479 6.257416 41 H 4.125367 4.412191 4.937493 10.680422 4.472163 42 H 7.023864 6.024977 8.283463 14.883537 6.960041 43 H 6.650948 5.945686 7.440731 14.656856 6.868670 44 H 3.262787 3.968662 4.036819 10.874988 4.124964 45 H 2.522766 4.196156 2.737588 9.113363 3.756315 46 H 5.645345 6.910583 3.002150 9.651474 6.643474 47 H 6.656418 7.875534 3.486563 10.576438 7.732456 48 H 6.074524 6.861009 4.184780 11.331422 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346219 1.553552 0.000000 14 C 4.760529 2.549245 1.563829 0.000000 15 C 5.839256 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968063 2.521201 1.506485 2.487519 17 C 7.220864 4.774916 4.810177 3.917144 4.683962 18 C 6.668579 4.355295 4.256150 3.668869 4.359655 19 C 10.330610 8.891756 8.888691 8.909280 9.277115 20 C 7.372807 5.318760 5.261089 4.931365 5.495097 21 C 8.341289 6.338605 6.491754 6.137503 6.787100 22 C 9.212200 7.410163 7.553775 7.333967 7.902550 23 C 9.215821 7.603547 7.587467 7.528031 7.942551 24 C 8.348910 6.779897 6.569539 6.589150 6.879268 25 C 7.384702 5.594749 5.322026 5.229790 5.568169 26 C 3.218335 2.512422 1.526217 2.538105 3.003483 27 C 3.606205 3.567814 2.533174 3.629263 3.682304 28 C 4.237675 4.702578 3.806454 4.778950 4.684909 29 C 4.539511 5.064435 4.351046 5.133811 5.126049 30 C 4.231981 4.383438 3.849075 4.427622 4.658712 31 C 3.575033 3.107887 2.562991 3.125099 3.624955 32 H 3.131939 4.461795 5.200857 6.636535 7.615853 33 H 1.080476 2.854823 3.539241 4.812919 5.838342 34 H 4.375820 2.655587 1.924541 2.487726 3.075456 35 H 4.872437 2.749972 2.166466 1.092105 2.154476 36 H 8.144773 5.732901 5.869194 4.953813 5.683878 37 H 8.579293 6.487922 6.781013 6.303458 7.067060 38 H 10.039773 8.262429 8.510129 8.263331 8.882939 39 H 8.602639 7.243162 6.914255 7.064390 7.216332 40 H 6.852444 5.129385 4.619199 4.608383 4.789512 41 H 3.913660 3.807970 2.725465 3.871171 3.833157 42 H 5.362987 6.109018 5.433901 6.185454 6.093893 43 H 4.886565 5.066510 4.698362 5.102203 5.371727 44 H 2.733442 1.090361 2.190365 2.807755 4.226710 45 H 3.308983 1.090311 2.180513 2.762010 4.198774 46 H 6.023847 4.220625 2.781884 2.169544 1.092037 47 H 6.795309 4.715335 3.510895 2.171498 1.092344 48 H 5.800467 4.242359 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613639 5.702159 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716925 3.034768 2.503544 3.719572 1.400258 22 C 5.972909 4.411625 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538500 4.939359 3.764804 2.453767 2.421024 25 C 4.155893 3.756638 2.486857 3.720073 1.399873 26 C 3.866643 6.243127 5.748522 10.258698 6.749528 27 C 4.882184 7.240852 6.554881 10.498114 7.363959 28 C 6.137853 8.534728 7.908919 11.833935 8.745472 29 C 6.585749 8.991439 8.551317 12.879542 9.539208 30 C 5.874219 8.214210 7.955362 12.693970 9.079914 31 C 4.527830 6.848392 6.598259 11.451278 7.747346 32 H 6.812714 8.022363 7.120165 8.897731 7.200347 33 H 5.697677 7.608867 7.193521 11.235530 8.050055 34 H 2.452595 4.194872 3.175119 7.071890 3.772050 35 H 2.120056 4.267351 4.329134 9.790000 5.699092 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822884 2.753568 2.729235 4.584728 2.161153 38 H 6.859489 5.077103 4.648593 2.675413 3.403667 39 H 6.179939 5.875688 4.633379 2.675760 3.403989 40 H 3.778715 4.023038 2.686531 4.593560 2.150956 41 H 4.904081 7.143391 6.283377 9.740143 6.905387 42 H 7.650931 10.059244 9.629153 13.898180 10.611100 43 H 6.517840 8.773340 8.654938 13.585778 9.854568 44 H 3.356163 5.095536 4.951157 9.787901 6.059442 45 H 2.579625 3.931020 3.509174 8.029951 4.423476 46 H 2.771814 4.805731 4.202346 8.590479 5.102817 47 H 2.697409 4.501036 4.416715 9.468540 5.611714 48 H 3.440361 5.716467 5.412475 10.249646 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399698 0.000000 24 C 2.789276 2.426749 1.399152 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005827 9.042372 8.997986 7.904701 6.702552 27 C 8.678798 9.581029 9.337504 8.131714 7.056585 28 C 10.061996 10.964322 10.697999 9.472054 8.421348 29 C 10.818284 11.820298 11.680838 10.510346 9.378137 30 C 10.293811 11.396379 11.419514 10.343123 9.121276 31 C 8.937338 10.064351 10.147682 9.121935 7.867675 32 H 7.958715 8.392463 8.116705 7.367763 6.879355 33 H 9.047069 10.005554 10.068121 9.183561 8.136029 34 H 5.091477 5.978184 5.818173 4.709130 3.526671 35 H 6.793388 8.061469 8.385691 7.534677 6.162441 36 H 2.942657 4.262010 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390732 2.142425 1.083569 41 H 8.238907 9.026208 8.650750 7.392217 6.418932 42 H 11.896281 12.887146 12.719674 11.529533 10.419255 43 H 11.021476 12.176218 12.282700 11.252637 9.998047 44 H 6.996740 8.149095 8.469462 7.717606 6.493445 45 H 5.341762 6.429178 6.724701 6.024380 4.851679 46 H 6.461560 7.448722 7.319093 6.159443 4.927953 47 H 6.817043 7.974642 8.117536 7.145069 5.828683 48 H 7.844097 8.946238 8.938055 7.824669 6.542591 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785964 2.380713 1.390395 0.000000 31 C 1.394886 2.378960 2.720485 2.394076 1.384314 32 H 5.559257 5.492101 6.269270 7.036560 7.090130 33 H 3.050285 3.544663 3.919442 3.900460 3.445959 34 H 3.196754 3.609168 4.993500 5.876992 5.634913 35 H 2.758510 4.040212 4.998746 5.055826 4.099585 36 H 7.296781 8.316048 9.604894 10.031246 9.209542 37 H 8.304548 9.118237 10.487068 11.128987 10.480183 38 H 10.013691 10.597164 11.981341 12.807193 12.337555 39 H 8.131732 8.174301 9.461572 10.592657 10.567064 40 H 5.898156 6.137393 7.480413 8.486085 8.320238 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928728 4.988015 4.059291 45 H 3.461362 4.469107 5.690039 6.121688 5.431057 46 H 3.332397 3.678412 4.770585 5.476002 5.248160 47 H 4.010133 4.742977 5.666651 5.989815 5.425341 48 H 2.668731 3.205902 3.956616 4.270786 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399142 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434743 5.026410 4.940785 0.000000 35 H 2.823940 7.125604 4.717506 3.490635 0.000000 36 H 7.846064 8.836532 8.537600 5.235120 5.212419 37 H 9.101534 8.416437 9.218534 5.621950 6.806305 38 H 10.990882 9.138970 10.837190 6.998901 8.928223 39 H 9.422361 7.415626 9.463923 4.995823 8.072154 40 H 7.124661 6.526306 7.564005 2.752186 5.623874 41 H 3.367027 5.154306 4.127945 3.169634 4.522690 42 H 3.386795 7.794880 4.662449 6.930415 6.063099 43 H 2.135610 7.882637 3.961388 6.556479 4.572291 44 H 2.821865 5.161066 2.695784 3.633810 2.562415 45 H 4.113927 4.605660 3.796525 2.540018 3.070400 46 H 4.258872 7.390180 6.180678 2.647538 3.061409 47 H 4.432546 8.586678 6.758142 3.888607 2.512409 48 H 3.076593 7.833224 5.640908 3.742601 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726905 2.457344 0.000000 39 H 6.291904 4.957375 4.303539 0.000000 40 H 4.747525 4.298137 4.956574 2.472076 0.000000 41 H 8.219127 8.789849 10.064655 7.332319 5.455041 42 H 11.095170 12.212056 13.878550 11.571070 9.507496 43 H 9.719632 11.124160 13.085632 11.528963 9.238519 44 H 5.985607 7.000108 8.945260 8.242329 6.075977 45 H 4.836519 5.447470 7.241158 6.598931 4.561456 46 H 5.816590 6.899048 8.475650 6.380691 4.040621 47 H 5.393005 7.007441 8.908446 7.556074 5.157875 48 H 6.714287 8.125820 9.936728 8.085683 5.700169 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984973 4.539071 0.000000 45 H 4.538470 7.176857 6.087650 1.771928 0.000000 46 H 3.518047 6.435855 6.082572 4.762066 4.411482 47 H 4.911871 6.909242 6.005738 4.906647 4.853120 48 H 3.563949 5.171997 4.573550 4.424023 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729720 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728020621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303456459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3665 3568. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 0.000001985 0.000001380 2 9 0.000000368 0.000001854 0.000001217 3 9 -0.000001659 -0.000000486 -0.000000706 4 8 -0.000000542 -0.000000116 -0.000000404 5 7 0.000001863 -0.000000378 0.000000060 6 7 0.000001607 -0.000001131 -0.000000457 7 7 0.000002048 -0.000001325 -0.000000606 8 7 -0.000000433 0.000000393 0.000000359 9 7 -0.000000284 -0.000002891 -0.000002233 10 6 0.000001895 -0.000001989 -0.000000440 11 6 0.000001747 -0.000000558 0.000000128 12 6 0.000001150 -0.000000042 0.000000432 13 6 0.000000370 0.000000723 0.000000051 14 6 -0.000000719 0.000001155 0.000000794 15 6 -0.000001535 0.000001311 0.000000553 16 6 -0.000000379 0.000001184 0.000000383 17 6 0.000000079 0.000001264 0.000000726 18 6 0.000000257 0.000000396 0.000000239 19 6 0.000000371 -0.000002996 -0.000000935 20 6 -0.000000119 -0.000000210 -0.000000103 21 6 0.000000443 -0.000000341 -0.000000423 22 6 0.000000061 -0.000000928 -0.000000406 23 6 0.000000161 -0.000001667 -0.000001014 24 6 -0.000000804 -0.000001597 -0.000001990 25 6 -0.000000505 -0.000001046 -0.000000696 26 6 -0.000000728 0.000000725 0.000000288 27 6 -0.000001058 -0.000000044 -0.000000108 28 6 -0.000000917 -0.000000069 -0.000000260 29 6 -0.000001012 0.000000860 0.000000268 30 6 -0.000000195 0.000001343 0.000000598 31 6 0.000000208 0.000000829 0.000001142 32 1 0.000002341 -0.000002379 -0.000001067 33 1 0.000001780 -0.000000053 0.000000365 34 1 -0.000000443 -0.000000382 -0.000000272 35 1 -0.000000331 0.000001805 0.000001034 36 1 0.000000385 0.000001420 0.000001113 37 1 0.000000910 0.000000137 0.000000377 38 1 0.000000896 -0.000001053 -0.000000426 39 1 -0.000000964 -0.000002273 -0.000001660 40 1 -0.000001005 -0.000000969 -0.000000756 41 1 -0.000001029 -0.000000654 -0.000000594 42 1 -0.000000991 0.000000735 0.000000281 43 1 -0.000000087 0.000001937 0.000001142 44 1 0.000001358 0.000000932 0.000000790 45 1 0.000001243 0.000000295 0.000000516 46 1 -0.000002156 0.000000848 0.000000048 47 1 -0.000002079 0.000001894 0.000000761 48 1 -0.000001936 0.000001554 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002996 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000627 RMS 0.000000101 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= -5.86D-10 DEPred=-5.06D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00140 0.00338 0.00378 0.00601 0.00627 Eigenvalues --- 0.00900 0.00912 0.01165 0.01272 0.01589 Eigenvalues --- 0.01660 0.01800 0.01824 0.01899 0.01950 Eigenvalues --- 0.01960 0.02107 0.02135 0.02148 0.02189 Eigenvalues --- 0.02206 0.02217 0.02261 0.02358 0.02377 Eigenvalues --- 0.02430 0.02525 0.02664 0.02962 0.02988 Eigenvalues --- 0.03212 0.03409 0.04052 0.04266 0.04763 Eigenvalues --- 0.04919 0.05143 0.05259 0.05398 0.05519 Eigenvalues --- 0.05726 0.05952 0.06700 0.06875 0.07375 Eigenvalues --- 0.07970 0.08837 0.08893 0.09202 0.11134 Eigenvalues --- 0.11619 0.12941 0.13294 0.13497 0.13953 Eigenvalues --- 0.14423 0.15011 0.15208 0.15287 0.15424 Eigenvalues --- 0.15787 0.15865 0.16030 0.16197 0.16896 Eigenvalues --- 0.17656 0.18354 0.18764 0.19630 0.20282 Eigenvalues --- 0.21076 0.21454 0.21811 0.22124 0.22376 Eigenvalues --- 0.22775 0.23157 0.23336 0.23821 0.24021 Eigenvalues --- 0.24155 0.24681 0.25358 0.26053 0.26951 Eigenvalues --- 0.28749 0.29086 0.29567 0.30334 0.31031 Eigenvalues --- 0.32139 0.32607 0.33372 0.33854 0.34341 Eigenvalues --- 0.34520 0.34770 0.34924 0.34988 0.35197 Eigenvalues --- 0.35431 0.35486 0.35587 0.35663 0.35692 Eigenvalues --- 0.35818 0.36026 0.36286 0.36644 0.37249 Eigenvalues --- 0.37480 0.37818 0.38505 0.39330 0.40907 Eigenvalues --- 0.41943 0.43229 0.43634 0.44242 0.44634 Eigenvalues --- 0.45362 0.45615 0.46342 0.46718 0.48055 Eigenvalues --- 0.48671 0.48964 0.49592 0.49874 0.51137 Eigenvalues --- 0.51820 0.53160 0.55521 0.59029 0.59817 Eigenvalues --- 0.62140 0.66880 1.28539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-4.26982385D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68214 0.02978 0.02604 0.00837 0.25367 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.105476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927840 6.677453 2 9 0 -2.006628 10.812460 2.835604 3 9 0 2.412496 9.468875 0.000275 4 8 0 1.072990 8.393392 4.471684 5 7 0 1.117138 11.170046 5.084235 6 7 0 2.152182 10.906928 5.913901 7 7 0 2.698843 12.551828 4.461772 8 7 0 -0.511451 7.358168 6.486298 9 7 0 3.789870 4.281593 11.978329 10 6 0 3.071492 11.760081 5.502128 11 6 0 1.463199 12.146026 4.227238 12 6 0 -0.104860 10.396222 5.145463 13 6 0 -0.064430 9.169050 4.193657 14 6 0 -1.365222 8.319592 4.372326 15 6 0 -1.373926 7.104414 3.433667 16 6 0 -1.499469 7.859418 5.800512 17 6 0 -2.209286 7.235680 8.040665 18 6 0 -0.890996 7.007039 7.765395 19 6 0 2.997847 4.743949 11.268244 20 6 0 0.109624 6.428802 8.681398 21 6 0 -0.108404 6.398278 10.064241 22 6 0 0.832829 5.843378 10.916331 23 6 0 2.017469 5.315893 10.389506 24 6 0 2.251188 5.348609 9.010400 25 6 0 1.300485 5.902338 8.167269 26 6 0 0.062704 9.652301 2.751560 27 6 0 1.188243 9.325191 1.997433 28 6 0 1.313645 9.799297 0.701839 29 6 0 0.353461 10.599920 0.105922 30 6 0 -0.775094 10.932401 0.846879 31 6 0 -0.898896 10.457704 2.141352 32 1 0 4.042808 11.817521 5.972731 33 1 0 0.793184 12.525536 3.469292 34 1 0 0.904149 7.946042 5.320584 35 1 0 -2.219750 8.957267 4.136011 36 1 0 -2.757813 7.022086 8.945885 37 1 0 -1.011544 6.825411 10.485911 38 1 0 0.658258 5.825225 11.985886 39 1 0 3.169842 4.940044 8.605227 40 1 0 1.475248 5.923960 7.098105 41 1 0 1.961437 8.705061 2.430496 42 1 0 0.486030 10.953355 -0.909335 43 1 0 -1.558322 11.555714 0.432444 44 1 0 -0.946316 11.045123 4.900990 45 1 0 -0.210038 10.061572 6.177803 46 1 0 -0.494878 6.482315 3.614805 47 1 0 -2.270643 6.503222 3.600047 48 1 0 -1.365150 7.426840 2.390100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649054 4.244137 4.790036 0.000000 5 N 5.471997 3.865504 5.515305 2.843761 0.000000 6 N 5.994160 5.174991 6.091529 3.092330 1.352365 7 N 7.660716 5.273640 5.430613 4.464985 2.190564 8 N 2.553176 5.243591 7.421121 2.764201 4.375900 9 N 9.348824 12.642825 13.125503 8.979868 10.105583 10 C 7.269418 5.813402 5.996189 4.048508 2.083812 11 C 6.607084 3.969224 5.092692 3.780777 1.344149 12 C 4.096430 3.020831 5.802587 2.419222 1.447699 13 C 4.035573 2.883962 4.879499 1.404517 2.488618 14 C 2.848938 2.997884 5.891251 2.441351 3.846299 15 C 3.717699 3.808884 5.631683 2.954038 5.045705 16 C 1.733227 4.215251 7.178898 2.944224 4.280180 17 C 1.717993 6.318788 9.539177 4.985103 5.940102 18 C 2.539594 6.326824 8.790380 4.077713 5.343393 19 C 8.191563 11.531739 12.232526 7.950895 9.114481 20 C 3.986054 7.607121 9.481939 4.744405 6.036064 21 C 4.704282 8.679945 10.819746 6.054160 7.005154 22 C 6.078598 9.902143 11.610334 6.934963 7.903643 23 C 6.760584 10.171875 11.195509 6.736739 7.951579 24 C 6.292507 9.279589 9.908833 5.590956 7.112663 25 C 4.975485 7.966991 8.980899 4.462561 6.106346 26 C 5.265281 2.373851 3.622808 2.358889 2.976030 27 C 6.429403 3.622389 2.346931 2.646403 3.596789 28 C 7.599785 4.074760 1.344933 4.030659 4.595972 29 C 7.843675 3.614742 2.351606 4.944327 5.068712 30 C 6.923995 2.342241 3.608238 4.795957 4.646741 31 C 5.600118 1.354588 4.065380 3.685128 3.637635 32 H 8.070166 6.888206 6.621502 4.774685 3.125410 33 H 6.765029 3.342924 4.898921 4.261184 2.133152 34 H 4.126560 4.781642 5.735836 0.974300 3.239665 35 H 2.848934 2.275570 6.230872 3.357494 4.114650 36 H 2.453863 7.229574 10.618042 6.047644 6.865359 37 H 4.432326 8.684120 11.342862 6.555514 7.251568 38 H 6.777277 10.756476 12.649443 7.951774 8.741308 39 H 7.114967 9.724693 9.753414 5.780015 7.444724 40 H 4.914970 7.361373 7.988996 3.627395 5.630750 41 H 6.571627 4.511184 2.587053 2.247871 3.719049 42 H 8.877845 4.500863 2.596602 5.987763 6.030600 43 H 7.363399 2.555109 4.506558 5.765375 5.380147 44 H 4.130596 2.333283 6.146803 3.360592 2.075338 45 H 3.542153 3.868056 6.737271 2.709211 2.045972 46 H 4.208268 4.652172 5.516992 2.616231 5.170362 47 H 3.467223 4.384474 6.609482 3.938575 5.954756 48 H 4.613243 3.474535 4.914446 3.348394 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473955 6.432636 0.000000 9 N 9.129862 11.228791 7.624243 0.000000 10 C 1.320060 1.359438 5.760461 9.918922 0.000000 11 C 2.203382 1.321552 5.650325 11.284596 2.088279 12 C 2.438351 3.602058 3.345583 9.962211 3.475131 13 C 3.300428 4.376157 2.955558 9.967145 4.273119 14 C 4.630647 5.868258 2.474295 10.036517 5.726940 15 C 5.748400 6.878864 3.182264 10.375179 6.761324 16 C 4.757596 6.437139 1.302971 8.885007 6.016468 17 C 6.084701 8.072152 2.305148 7.760264 7.402769 18 C 5.281865 7.385496 1.379651 6.862023 6.589013 19 C 8.207707 10.362454 6.482000 1.159868 9.081829 20 C 5.646653 7.874055 2.463315 5.387436 6.877714 21 C 6.531730 8.782623 3.726327 4.831213 7.724865 22 C 7.239098 9.494559 4.871024 3.508718 8.326618 23 C 7.163020 9.378756 5.079504 2.595292 8.156284 24 C 6.363413 8.530931 4.247540 3.509226 7.354443 25 C 5.554185 7.739627 2.868487 4.831980 6.674772 26 C 3.992543 4.275665 4.420516 11.307941 4.589244 27 C 4.332411 4.331982 5.187296 11.481490 4.664568 28 C 5.394031 4.861306 6.538352 12.795935 5.475169 29 C 6.087878 5.318288 7.208760 13.881073 6.152455 30 C 5.851863 5.268609 6.681893 13.747048 6.095295 31 C 4.872679 4.765862 5.351242 12.525773 5.362368 32 H 2.099311 2.151382 6.394596 9.639574 1.080842 33 H 3.231544 2.148777 6.124221 12.220737 3.147861 34 H 3.267484 5.017145 1.925723 8.129030 4.390583 35 H 5.106452 6.100783 3.316512 10.930663 6.141603 36 H 6.956505 8.969972 3.347934 7.718689 8.263706 37 H 6.897189 9.102146 4.065812 5.634882 8.115432 38 H 8.057575 10.296769 5.827830 3.491396 9.115115 39 H 6.624393 8.679247 4.887648 3.492250 7.493450 40 H 5.166290 7.237132 2.525517 5.645478 6.257431 41 H 4.125374 4.412196 4.937491 10.680419 4.472169 42 H 7.023871 6.024985 8.283461 14.883536 6.960049 43 H 6.650949 5.945686 7.440731 14.656856 6.868671 44 H 3.262786 3.968659 4.036824 10.874995 4.124962 45 H 2.522767 4.196156 2.737593 9.113370 3.756315 46 H 5.645349 6.910586 3.002143 9.651464 6.643477 47 H 6.656419 7.875531 3.486564 10.576438 7.732456 48 H 6.074521 6.861004 4.184776 11.331414 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839253 3.921322 2.560290 1.535517 0.000000 16 C 5.443124 2.968062 2.521201 1.506485 2.487518 17 C 7.220863 4.774916 4.810177 3.917144 4.683961 18 C 6.668581 4.355297 4.256151 3.668869 4.359653 19 C 10.330617 8.891762 8.888692 8.909280 9.277111 20 C 7.372812 5.318765 5.261091 4.931364 5.495093 21 C 8.341292 6.338607 6.491754 6.137502 6.787097 22 C 9.212204 7.410166 7.553775 7.333966 7.902546 23 C 9.215827 7.603552 7.587468 7.528031 7.942547 24 C 8.348919 6.779904 6.569541 6.589149 6.879262 25 C 7.384711 5.594756 5.322029 5.229789 5.568163 26 C 3.218334 2.512422 1.526216 2.538103 3.003482 27 C 3.606208 3.567816 2.533173 3.629260 3.682299 28 C 4.237681 4.702581 3.806454 4.778947 4.684903 29 C 4.539516 5.064437 4.351045 5.133807 5.126043 30 C 4.231981 4.383438 3.849075 4.427619 4.658708 31 C 3.575031 3.107886 2.562991 3.125097 3.624953 32 H 3.131939 4.461795 5.200856 6.636534 7.615854 33 H 1.080476 2.854822 3.539238 4.812915 5.838338 34 H 4.375820 2.655588 1.924541 2.487725 3.075454 35 H 4.872434 2.749972 2.166467 1.092105 2.154476 36 H 8.144773 5.732901 5.869194 4.953813 5.683878 37 H 8.579294 6.487923 6.781012 6.303457 7.067057 38 H 10.039774 8.262430 8.510128 8.263330 8.882935 39 H 8.602651 7.243170 6.914258 7.064389 7.216325 40 H 6.852454 5.129394 4.619203 4.608383 4.789506 41 H 3.913663 3.807972 2.725464 3.871169 3.833154 42 H 5.362994 6.109020 5.433901 6.185450 6.093887 43 H 4.886565 5.066510 4.698361 5.102200 5.371724 44 H 2.733439 1.090361 2.190364 2.807755 4.226709 45 H 3.308983 1.090311 2.180512 2.762009 4.198774 46 H 6.023849 4.220627 2.781887 2.169544 1.092037 47 H 6.795305 4.715333 3.510895 2.171497 1.092344 48 H 5.800461 4.242356 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613639 5.702159 0.000000 20 C 3.596574 2.537505 1.474672 4.227568 0.000000 21 C 4.716924 3.034766 2.503544 3.719573 1.400258 22 C 5.972908 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764803 2.453767 2.421024 25 C 4.155892 3.756637 2.486856 3.720074 1.399873 26 C 3.866642 6.243126 5.748521 10.258698 6.749528 27 C 4.882181 7.240850 6.554880 10.498113 7.363958 28 C 6.137850 8.534725 7.908917 11.833934 8.745471 29 C 6.585746 8.991436 8.551315 12.879542 9.539207 30 C 5.874217 8.214208 7.955362 12.693970 9.079913 31 C 4.527829 6.848391 6.598259 11.451278 7.747346 32 H 6.812714 8.022362 7.120168 8.897743 7.200354 33 H 5.697675 7.608866 7.193523 11.235536 8.050060 34 H 2.452593 4.194870 3.175118 7.071890 3.772050 35 H 2.120057 4.267352 4.329135 9.790001 5.699093 36 H 3.489688 1.079781 2.208798 6.611420 2.940090 37 H 4.822883 2.753567 2.729235 4.584729 2.161153 38 H 6.859488 5.077102 4.648593 2.675415 3.403666 39 H 6.179938 5.875687 4.633378 2.675761 3.403989 40 H 3.778715 4.023036 2.686530 4.593560 2.150956 41 H 4.904079 7.143389 6.283375 9.740141 6.905385 42 H 7.650928 10.059241 9.629151 13.898179 10.611099 43 H 6.517838 8.773339 8.654937 13.585779 9.854568 44 H 3.356163 5.095538 4.951162 9.787908 6.059448 45 H 2.579624 3.931019 3.509178 8.029959 4.423482 46 H 2.771810 4.805725 4.202338 8.590470 5.102808 47 H 2.697410 4.501039 4.416716 9.468541 5.611714 48 H 3.440360 5.716467 5.412472 10.249639 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005825 9.042371 8.997986 7.904701 6.702553 27 C 8.678796 9.581027 9.337503 8.131713 7.056585 28 C 10.061993 10.964320 10.697998 9.472053 8.421348 29 C 10.818282 11.820297 11.680837 10.510345 9.378136 30 C 10.293810 11.396379 11.419514 10.343123 9.121276 31 C 8.937337 10.064350 10.147682 9.121936 7.867675 32 H 7.958719 8.392469 8.116715 7.367778 6.879369 33 H 9.047071 10.005558 10.068127 9.183568 8.136036 34 H 5.091475 5.978183 5.818173 4.709131 3.526673 35 H 6.793388 8.061469 8.385692 7.534678 6.162441 36 H 2.942656 4.262009 5.272423 5.281551 4.281338 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238904 9.026205 8.650748 7.392216 6.418931 42 H 11.896279 12.887145 12.719673 11.529532 10.419254 43 H 11.021475 12.176217 12.282700 11.252637 9.998047 44 H 6.996744 8.149100 8.469469 7.717613 6.493453 45 H 5.341765 6.429182 6.724708 6.024389 4.851689 46 H 6.461551 7.448713 7.319084 6.159432 4.927943 47 H 6.817044 7.974643 8.117536 7.145068 5.828682 48 H 7.844093 8.946233 8.938048 7.824661 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559258 5.492107 6.269279 7.036567 7.090132 33 H 3.050282 3.544664 3.919446 3.900463 3.445958 34 H 3.196753 3.609168 4.993500 5.876991 5.634913 35 H 2.758509 4.040210 4.998743 5.055822 4.099583 36 H 7.296780 8.316046 9.604892 10.031244 9.209541 37 H 8.304546 9.118235 10.487066 11.128985 10.480182 38 H 10.013689 10.597161 11.981339 12.807191 12.337554 39 H 8.131733 8.174300 9.461572 10.592657 10.567064 40 H 5.898158 6.137394 7.480412 8.486085 8.320238 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752839 3.993138 4.928729 4.988016 4.059291 45 H 3.461362 4.469109 5.690042 6.121690 5.431057 46 H 3.332402 3.678415 4.770586 5.476003 5.248163 47 H 4.010129 4.742971 5.666643 5.989805 5.425333 48 H 2.668726 3.205892 3.956604 4.270776 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399141 0.000000 33 H 2.983704 4.162757 0.000000 34 H 4.434742 5.026412 4.940785 0.000000 35 H 2.823939 7.125603 4.717503 3.490635 0.000000 36 H 7.846063 8.836531 8.537599 5.235118 5.212420 37 H 9.101533 8.416438 9.218536 5.621947 6.806306 38 H 10.990880 9.138972 10.837192 6.998898 8.928222 39 H 9.422361 7.415645 9.463932 4.995825 8.072154 40 H 7.124662 6.526323 7.564013 2.752191 5.623875 41 H 3.367027 5.154313 4.127946 3.169633 4.522689 42 H 3.386795 7.794888 4.662453 6.930415 6.063096 43 H 2.135611 7.882638 3.961386 6.556478 4.572288 44 H 2.821863 5.161064 2.695782 3.633811 2.562415 45 H 4.113926 4.605660 3.796525 2.540020 3.070399 46 H 4.258875 7.390185 6.180679 2.647538 3.061409 47 H 4.432540 8.586679 6.758135 3.888609 2.512406 48 H 3.076590 7.833220 5.640901 3.742596 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291903 4.957375 4.303540 0.000000 40 H 4.747523 4.298136 4.956574 2.472075 0.000000 41 H 8.219125 8.789847 10.064651 7.332319 5.455041 42 H 11.095168 12.212054 13.878548 11.571069 9.507495 43 H 9.719631 11.124159 13.085631 11.528964 9.238519 44 H 5.985609 7.000112 8.945264 8.242337 6.075986 45 H 4.836518 5.447471 7.241160 6.598942 4.561467 46 H 5.816583 6.899040 8.475641 6.380680 4.040611 47 H 5.393008 7.007442 8.908447 7.556072 5.157873 48 H 6.714287 8.125817 9.936723 8.085673 5.700160 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984974 4.539070 0.000000 45 H 4.538473 7.176859 6.087649 1.771928 0.000000 46 H 3.518049 6.435855 6.082575 4.762067 4.411482 47 H 4.911867 6.909230 6.005729 4.906644 4.853120 48 H 3.563939 5.171987 4.573547 4.424021 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729719 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728425130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303860947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000007 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2389 723. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001919 0.000001119 2 9 0.000000380 0.000001840 0.000001239 3 9 -0.000001678 -0.000000464 -0.000000615 4 8 -0.000000805 -0.000000284 -0.000000327 5 7 0.000001262 -0.000000370 0.000000241 6 7 0.000001802 -0.000001411 -0.000000669 7 7 0.000002072 -0.000001440 -0.000000559 8 7 -0.000000423 0.000000424 0.000000081 9 7 -0.000000363 -0.000002940 -0.000002170 10 6 0.000002007 -0.000001573 -0.000000576 11 6 0.000002186 -0.000000384 0.000000179 12 6 0.000000901 0.000000275 0.000000528 13 6 0.000000119 0.000000481 0.000000106 14 6 -0.000000447 0.000001003 0.000000922 15 6 -0.000001703 0.000001423 0.000000507 16 6 -0.000000378 0.000001154 0.000000688 17 6 0.000000111 0.000001248 0.000000817 18 6 0.000000013 0.000000554 0.000000258 19 6 0.000000545 -0.000002875 -0.000000950 20 6 0.000000013 -0.000000232 -0.000000126 21 6 0.000000435 -0.000000452 -0.000000128 22 6 0.000000213 -0.000000839 -0.000000469 23 6 -0.000000222 -0.000001698 -0.000001306 24 6 -0.000000726 -0.000001682 -0.000001714 25 6 -0.000000374 -0.000000988 -0.000000770 26 6 -0.000000363 0.000000481 0.000000193 27 6 -0.000000917 -0.000000016 -0.000000258 28 6 -0.000000937 -0.000000098 -0.000000174 29 6 -0.000000762 0.000000834 0.000000227 30 6 -0.000000291 0.000001344 0.000000675 31 6 -0.000000158 0.000001102 0.000000931 32 1 0.000002378 -0.000002398 -0.000001062 33 1 0.000001819 -0.000000083 0.000000512 34 1 -0.000000371 -0.000000312 -0.000000395 35 1 -0.000000256 0.000001831 0.000001042 36 1 0.000000420 0.000001470 0.000001075 37 1 0.000000972 0.000000120 0.000000337 38 1 0.000000912 -0.000001189 -0.000000448 39 1 -0.000000939 -0.000002193 -0.000001593 40 1 -0.000000992 -0.000000961 -0.000000764 41 1 -0.000001130 -0.000000626 -0.000000658 42 1 -0.000000998 0.000000790 0.000000281 43 1 -0.000000122 0.000001943 0.000001157 44 1 0.000001410 0.000000782 0.000000884 45 1 0.000001323 0.000000341 0.000000428 46 1 -0.000002059 0.000000827 0.000000022 47 1 -0.000002055 0.000001823 0.000000752 48 1 -0.000001960 0.000001499 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000592 RMS 0.000000102 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= 1.68D-10 DEPred=-5.11D-12 R=-3.30D+01 Trust test=-3.30D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00002 0.00137 0.00280 0.00340 0.00480 Eigenvalues --- 0.00869 0.00926 0.01129 0.01274 0.01515 Eigenvalues --- 0.01610 0.01644 0.01785 0.01863 0.01905 Eigenvalues --- 0.02007 0.02091 0.02137 0.02160 0.02167 Eigenvalues --- 0.02202 0.02228 0.02258 0.02327 0.02390 Eigenvalues --- 0.02510 0.02523 0.02676 0.02740 0.02887 Eigenvalues --- 0.03147 0.03339 0.03814 0.04257 0.04408 Eigenvalues --- 0.04754 0.05105 0.05206 0.05340 0.05464 Eigenvalues --- 0.05739 0.06189 0.06654 0.06692 0.07138 Eigenvalues --- 0.08334 0.08664 0.08756 0.09283 0.10834 Eigenvalues --- 0.11560 0.12300 0.12616 0.13436 0.13729 Eigenvalues --- 0.13956 0.15081 0.15236 0.15258 0.15451 Eigenvalues --- 0.15701 0.15873 0.15957 0.16194 0.16746 Eigenvalues --- 0.17344 0.17755 0.18768 0.19498 0.19690 Eigenvalues --- 0.20682 0.20887 0.21360 0.21833 0.22475 Eigenvalues --- 0.22676 0.22710 0.22920 0.23511 0.24029 Eigenvalues --- 0.24297 0.25333 0.25897 0.26031 0.26456 Eigenvalues --- 0.28559 0.28561 0.29367 0.30735 0.31168 Eigenvalues --- 0.31316 0.32881 0.33255 0.34039 0.34150 Eigenvalues --- 0.34410 0.34627 0.34861 0.35019 0.35127 Eigenvalues --- 0.35353 0.35393 0.35569 0.35608 0.35732 Eigenvalues --- 0.35887 0.36051 0.36126 0.36405 0.36947 Eigenvalues --- 0.37228 0.37481 0.38720 0.38943 0.39797 Eigenvalues --- 0.41933 0.42547 0.43606 0.44169 0.44545 Eigenvalues --- 0.45320 0.45857 0.46191 0.47016 0.47916 Eigenvalues --- 0.48544 0.48779 0.49590 0.50430 0.50945 Eigenvalues --- 0.51464 0.53233 0.54871 0.55290 0.59438 Eigenvalues --- 0.60808 0.63377 1.28018 Eigenvalue 1 is 1.56D-05 Eigenvector: D31 D16 D32 D76 D70 1 0.20840 0.19855 0.19110 0.18165 -0.18002 D34 D15 D14 D30 D37 1 0.17846 0.17657 0.17041 0.16835 0.16285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-4.90742760D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44192 0.56732 0.00043 0.00944 -0.01911 Iteration 1 RMS(Cart)= 0.00012109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00003 0.00003 3.27535 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54156 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00002 -0.00002 2.65413 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00002 -0.00002 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00001 0.00001 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04250 0.00000 0.00000 0.00001 0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00002 -0.00002 2.95519 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00003 -0.00003 2.78670 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 -0.00002 -0.00001 2.64609 R34 2.64538 0.00000 0.00000 -0.00002 -0.00002 2.64535 R35 2.61841 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61784 0.00000 0.00000 0.00002 0.00002 2.61786 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00002 -0.00002 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11308 0.00000 0.00000 -0.00002 -0.00002 2.11306 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00001 0.00001 1.78841 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78574 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 -0.00001 -0.00001 2.00889 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00002 0.00002 2.15150 A12 1.92893 0.00000 0.00000 -0.00002 -0.00002 1.92892 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20988 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90056 0.00000 0.00000 -0.00002 -0.00002 1.90054 A17 1.86036 0.00000 0.00000 0.00002 0.00002 1.86037 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86966 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 -0.00001 -0.00001 1.90810 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94416 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90220 0.00000 0.00000 0.00001 0.00001 1.90222 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92289 0.00000 0.00000 -0.00002 -0.00002 1.92287 A34 1.92527 0.00000 0.00000 0.00001 0.00001 1.92527 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89865 0.00000 0.00000 0.00001 0.00001 1.89866 A37 1.89670 0.00000 0.00000 0.00001 0.00001 1.89671 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98478 A40 2.14645 0.00000 0.00000 -0.00002 -0.00002 2.14644 A41 2.15185 0.00000 0.00000 0.00003 0.00003 2.15188 A42 1.92595 0.00000 0.00000 0.00000 -0.00001 1.92594 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.99295 0.00000 0.00000 0.00002 0.00002 1.99297 A46 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A47 2.20843 0.00000 0.00000 -0.00003 -0.00003 2.20840 A48 2.11335 0.00000 0.00000 -0.00001 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 A55 2.09918 0.00000 0.00000 0.00002 0.00002 2.09920 A56 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09850 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A62 2.09957 0.00000 0.00000 0.00001 0.00001 2.09958 A63 2.10634 0.00000 0.00000 0.00001 0.00001 2.10635 A64 2.08528 0.00000 0.00000 0.00001 0.00001 2.08529 A65 2.09155 0.00000 0.00000 -0.00001 -0.00001 2.09154 A66 2.09926 0.00000 0.00000 -0.00001 -0.00001 2.09925 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00001 0.00001 2.08887 A71 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A72 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07605 A74 2.13827 0.00000 0.00000 -0.00002 -0.00002 2.13826 A75 2.06198 0.00000 0.00000 0.00001 0.00001 2.06199 A76 2.10260 0.00000 0.00000 -0.00002 -0.00002 2.10258 A77 2.11860 0.00000 0.00000 0.00001 0.00001 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14153 0.00000 0.00000 0.00001 0.00001 3.14153 A85 3.14186 0.00000 0.00000 0.00002 0.00002 3.14188 D1 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00025 D2 3.12760 0.00000 0.00000 0.00004 0.00004 3.12764 D3 0.00806 0.00000 0.00000 0.00002 0.00002 0.00808 D4 -3.11312 0.00000 0.00000 -0.00001 -0.00001 -3.11313 D5 1.26510 0.00000 -0.00001 -0.00001 -0.00002 1.26508 D6 -0.84828 0.00000 -0.00001 -0.00003 -0.00003 -0.84831 D7 -2.94935 0.00000 -0.00001 -0.00003 -0.00003 -2.94938 D8 0.00506 0.00000 0.00000 -0.00003 -0.00003 0.00502 D9 3.08671 0.00000 0.00000 -0.00008 -0.00008 3.08663 D10 -0.00605 0.00000 0.00000 0.00001 0.00001 -0.00604 D11 -3.14006 0.00000 0.00000 0.00003 0.00003 -3.14004 D12 -3.08136 0.00000 0.00000 0.00006 0.00007 -3.08129 D13 0.06781 0.00000 0.00000 0.00008 0.00008 0.06789 D14 -1.58221 0.00000 0.00000 0.00010 0.00011 -1.58210 D15 2.55937 0.00000 0.00000 0.00011 0.00011 2.55948 D16 0.51570 0.00000 0.00000 0.00012 0.00012 0.51582 D17 1.48647 0.00000 0.00000 0.00005 0.00005 1.48652 D18 -0.65514 0.00000 0.00000 0.00005 0.00005 -0.65509 D19 -2.69881 0.00000 0.00000 0.00007 0.00007 -2.69875 D20 -0.00261 0.00000 0.00000 0.00004 0.00004 -0.00257 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 0.00000 -0.00004 -0.00004 -0.00088 D23 -3.13532 0.00000 0.00000 0.00001 0.00001 -3.13531 D24 0.00409 0.00000 0.00000 0.00001 0.00001 0.00410 D25 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D26 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13582 0.00000 0.00000 -0.00005 -0.00005 -3.13587 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 0.00009 0.00009 -3.13619 D30 0.95312 0.00000 0.00000 0.00011 0.00010 0.95323 D31 3.07522 0.00000 0.00000 0.00013 0.00013 3.07535 D32 -1.09165 0.00000 0.00000 0.00012 0.00012 -1.09153 D33 3.07714 0.00000 0.00000 0.00009 0.00009 3.07723 D34 -1.08395 0.00000 0.00000 0.00011 0.00011 -1.08384 D35 1.03237 0.00000 0.00000 0.00010 0.00010 1.03247 D36 -1.11090 0.00000 0.00000 0.00008 0.00008 -1.11083 D37 1.01120 0.00000 0.00000 0.00010 0.00010 1.01130 D38 3.12751 0.00000 0.00000 0.00009 0.00009 3.12760 D39 -1.04249 0.00000 0.00000 -0.00004 -0.00004 -1.04253 D40 1.08930 0.00000 0.00000 -0.00006 -0.00006 1.08924 D41 -3.13075 0.00000 0.00000 -0.00006 -0.00006 -3.13081 D42 3.12819 0.00000 0.00000 -0.00007 -0.00007 3.12812 D43 -1.02320 0.00000 0.00000 -0.00008 -0.00008 -1.02328 D44 1.03993 0.00000 0.00000 -0.00009 -0.00009 1.03984 D45 1.02361 0.00000 0.00000 -0.00005 -0.00005 1.02356 D46 -3.12778 0.00000 0.00000 -0.00006 -0.00006 -3.12784 D47 -1.06465 0.00000 0.00000 -0.00007 -0.00007 -1.06472 D48 -0.02871 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D49 -3.13846 0.00000 0.00000 -0.00004 -0.00004 -3.13850 D50 2.04351 0.00000 0.00000 -0.00005 -0.00005 2.04346 D51 -1.06624 0.00000 0.00000 -0.00003 -0.00003 -1.06627 D52 -2.13099 0.00000 0.00000 -0.00006 -0.00007 -2.13106 D53 1.04244 0.00000 0.00000 -0.00005 -0.00005 1.04240 D54 1.00713 0.00000 0.00000 0.00003 0.00003 1.00715 D55 3.10357 0.00000 0.00000 0.00003 0.00003 3.10360 D56 -1.08915 0.00000 0.00000 0.00003 0.00003 -1.08912 D57 -1.13146 0.00000 0.00000 0.00003 0.00003 -1.13143 D58 0.96498 0.00000 0.00000 0.00004 0.00003 0.96501 D59 3.05545 0.00000 0.00000 0.00004 0.00004 3.05548 D60 3.08510 0.00000 0.00000 0.00004 0.00004 3.08513 D61 -1.10165 0.00000 0.00000 0.00004 0.00004 -1.10161 D62 0.98882 0.00000 0.00000 0.00004 0.00004 0.98886 D63 2.36969 0.00000 0.00000 -0.00004 -0.00004 2.36965 D64 -0.78752 0.00000 0.00000 0.00002 0.00003 -0.78750 D65 -1.76453 0.00000 0.00000 -0.00004 -0.00004 -1.76457 D66 1.36144 0.00000 0.00000 0.00002 0.00003 1.36147 D67 0.30966 0.00000 0.00000 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D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 0.00001 0.00001 0.01589 D89 3.13794 0.00000 0.00000 0.00005 0.00005 3.13799 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00004 0.00004 0.00602 D92 -3.13158 0.00000 0.00000 -0.00002 -0.00002 -3.13160 D93 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D94 0.00323 0.00000 0.00000 -0.00002 -0.00002 0.00320 D95 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D96 3.14079 0.00000 0.00000 0.00003 0.00003 3.14082 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D99 3.13839 0.00000 0.00000 -0.00002 -0.00002 3.13836 D100 0.00336 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 -0.00002 -0.00002 0.02722 D103 0.00177 0.00000 0.00000 -0.00002 -0.00002 0.00176 D104 3.13870 0.00000 0.00000 -0.00004 -0.00004 3.13866 D105 -0.02210 0.00000 0.00000 0.00007 0.00007 -0.02203 D106 3.10876 0.00000 0.00000 0.00004 0.00004 3.10881 D107 -3.13280 0.00000 0.00000 0.00009 0.00009 -3.13271 D108 -0.00194 0.00000 0.00000 0.00006 0.00006 -0.00188 D109 3.13915 0.00000 0.00000 -0.00005 -0.00005 3.13910 D110 -0.00045 0.00000 0.00000 -0.00003 -0.00003 -0.00048 D111 0.00225 0.00000 0.00000 -0.00003 -0.00003 0.00222 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 0.00006 0.00006 -3.14035 D114 0.00065 0.00000 0.00000 0.00004 0.00004 0.00070 D115 -0.00082 0.00000 0.00000 0.00004 0.00004 -0.00078 D116 3.14024 0.00000 0.00000 0.00003 0.00003 3.14027 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 -0.00003 -0.00003 3.14112 D119 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14035 D120 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D121 3.13175 0.00000 0.00000 -0.00008 -0.00008 3.13167 D122 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00065 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000814 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-4.383207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927844 6.677501 2 9 0 -2.006557 10.812507 2.835649 3 9 0 2.412640 9.468989 0.000411 4 8 0 1.072969 8.393341 4.471695 5 7 0 1.117121 11.170084 5.084182 6 7 0 2.152274 10.906915 5.913685 7 7 0 2.698734 12.551896 4.461588 8 7 0 -0.511458 7.358027 6.486264 9 7 0 3.789867 4.281689 11.978424 10 6 0 3.071544 11.760065 5.501824 11 6 0 1.463054 12.146123 4.227197 12 6 0 -0.104825 10.396202 5.145510 13 6 0 -0.064424 9.169026 4.193692 14 6 0 -1.365241 8.319620 4.372344 15 6 0 -1.374036 7.104493 3.433619 16 6 0 -1.499462 7.859350 5.800507 17 6 0 -2.209269 7.235588 8.040666 18 6 0 -0.891002 7.006891 7.765352 19 6 0 2.997854 4.744040 11.268323 20 6 0 0.109601 6.428687 8.681370 21 6 0 -0.108450 6.398204 10.064202 22 6 0 0.832797 5.843395 10.916341 23 6 0 2.017479 5.315952 10.389555 24 6 0 2.251211 5.348619 9.010442 25 6 0 1.300484 5.902266 8.167282 26 6 0 0.062730 9.652295 2.751611 27 6 0 1.188297 9.325212 1.997521 28 6 0 1.313737 9.799330 0.701927 29 6 0 0.353528 10.599908 0.105985 30 6 0 -0.775049 10.932364 0.846916 31 6 0 -0.898851 10.457695 2.141390 32 1 0 4.042929 11.817461 5.972300 33 1 0 0.792915 12.525689 3.469389 34 1 0 0.904124 7.946004 5.320604 35 1 0 -2.219744 8.957356 4.136107 36 1 0 -2.757785 7.022009 8.945896 37 1 0 -1.011622 6.825300 10.485840 38 1 0 0.658212 5.825265 11.985897 39 1 0 3.169884 4.940060 8.605301 40 1 0 1.475259 5.923837 7.098121 41 1 0 1.961506 8.705110 2.430609 42 1 0 0.486118 10.953333 -0.909276 43 1 0 -1.558272 11.555667 0.432459 44 1 0 -0.946318 11.045076 4.901105 45 1 0 -0.209924 10.061549 6.177856 46 1 0 -0.495021 6.482338 3.614731 47 1 0 -2.270790 6.503350 3.599970 48 1 0 -1.365244 7.426987 2.390075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904484 0.000000 3 F 8.728023 5.419678 0.000000 4 O 4.649027 4.244112 4.790001 0.000000 5 N 5.472016 3.865376 5.515145 2.843834 0.000000 6 N 5.994244 5.174852 6.091160 3.092295 1.352359 7 N 7.660723 5.273416 5.430309 4.465064 2.190554 8 N 2.553184 5.243638 7.421105 2.764195 4.376058 9 N 9.348796 12.642803 13.125458 8.979878 10.105649 10 C 7.269488 5.813215 5.995726 4.048493 2.083812 11 C 6.607063 3.969022 5.092591 3.780915 1.344152 12 C 4.096424 3.020819 5.802534 2.419231 1.447691 13 C 4.035559 2.883954 4.879491 1.404505 2.488625 14 C 2.848942 2.997866 5.891284 2.441346 3.846295 15 C 3.717709 3.808808 5.631756 2.954075 5.045716 16 C 1.733242 4.215289 7.178899 2.944196 4.280256 17 C 1.717991 6.318833 9.539173 4.985082 5.940196 18 C 2.539585 6.326859 8.790352 4.077696 5.343539 19 C 8.191534 11.531713 12.232476 7.950896 9.114538 20 C 3.986024 7.607132 9.481903 4.744398 6.036200 21 C 4.704202 8.679912 10.819682 6.054128 7.005246 22 C 6.078531 9.902100 11.610270 6.934939 7.903704 23 C 6.760553 10.171847 11.195453 6.736727 7.951634 24 C 6.292502 9.279587 9.908793 5.590959 7.112744 25 C 4.975485 7.967013 8.980879 4.462576 6.106475 26 C 5.265277 2.373836 3.622813 2.358864 2.975956 27 C 6.429398 3.622374 2.346942 2.646359 3.596678 28 C 7.599800 4.074757 1.344930 4.030623 4.595845 29 C 7.843676 3.614729 2.351609 4.944285 5.068592 30 C 6.923992 2.342228 3.608240 4.795918 4.646638 31 C 5.600129 1.354584 4.065378 3.685099 3.637537 32 H 8.070262 6.888018 6.620923 4.774628 3.125412 33 H 6.764943 3.342702 4.899054 4.261378 2.133150 34 H 4.126524 4.781622 5.735814 0.974303 3.239747 35 H 2.848918 2.275571 6.230949 3.357483 4.114570 36 H 2.453859 7.229616 10.618037 6.047620 6.865440 37 H 4.432207 8.684074 11.342790 6.555472 7.251662 38 H 6.777199 10.756422 12.649372 7.951747 8.741359 39 H 7.114985 9.724714 9.753397 5.780044 7.444818 40 H 4.915007 7.361440 7.989010 3.627451 5.630925 41 H 6.571625 4.511175 2.587063 2.247828 3.718943 42 H 8.877852 4.500858 2.596593 5.987720 6.030480 43 H 7.363408 2.555107 4.506554 5.765341 5.380050 44 H 4.130516 2.333303 6.146825 3.360597 2.075314 45 H 3.542206 3.868097 6.737195 2.709191 2.045977 46 H 4.208252 4.652104 5.517054 2.616279 5.170421 47 H 3.467248 4.384386 6.609565 3.938615 5.954766 48 H 4.613253 3.474415 4.914536 3.348412 5.237473 6 7 8 9 10 6 N 0.000000 7 N 2.261232 0.000000 8 N 4.474139 6.432801 0.000000 9 N 9.129973 11.228969 7.624243 0.000000 10 C 1.320058 1.359440 5.760639 9.919095 0.000000 11 C 2.203384 1.321551 5.650482 11.284720 2.088291 12 C 2.438323 3.602043 3.345665 9.962159 3.475112 13 C 3.300361 4.376142 2.955578 9.967130 4.273054 14 C 4.630630 5.868221 2.474320 10.036557 5.726906 15 C 5.748391 6.878835 3.182288 10.375346 6.761287 16 C 4.757692 6.437200 1.302973 8.885006 6.016551 17 C 6.084879 8.072263 2.305151 7.760225 7.402945 18 C 5.282082 7.385672 1.379643 6.862014 6.589233 19 C 8.207812 10.362613 6.481998 1.159870 9.081990 20 C 5.646869 7.874254 2.463307 5.387442 6.877951 21 C 6.531933 8.782796 3.726301 4.831228 7.725103 22 C 7.239255 9.494712 4.871008 3.508734 8.326822 23 C 7.163131 9.378901 5.079495 2.595297 8.156442 24 C 6.363517 8.531093 4.247533 3.509234 7.354589 25 C 5.554346 7.739823 2.868484 4.831987 6.674963 26 C 3.992365 4.275538 4.420519 11.307920 4.589045 27 C 4.332133 4.331804 5.187272 11.481451 4.664254 28 C 5.393729 4.861058 6.538337 12.795897 5.474795 29 C 6.087621 5.318038 7.208742 13.881035 6.152127 30 C 5.851668 5.268387 6.681886 13.747015 6.095042 31 C 4.872513 4.765671 5.351256 12.525749 5.362157 32 H 2.099311 2.151396 6.394775 9.639784 1.080847 33 H 3.231543 2.148788 6.124349 12.220840 3.147876 34 H 3.267510 5.017248 1.925708 8.129040 4.390628 35 H 5.106379 6.100662 3.316524 10.930656 6.141506 36 H 6.956686 8.970077 3.347938 7.718636 8.263891 37 H 6.897421 9.102322 4.065780 5.634897 8.115698 38 H 8.057738 10.296918 5.827817 3.491411 9.115329 39 H 6.624477 8.679424 4.887655 3.492247 7.493578 40 H 5.166460 7.237359 2.525533 5.645478 6.257623 41 H 4.125065 4.412045 4.937461 10.680372 4.471834 42 H 7.023606 6.024720 8.283441 14.883495 6.959702 43 H 6.650780 5.945456 7.440736 14.656830 6.868438 44 H 3.262772 3.968638 4.036850 10.874893 4.124960 45 H 2.522778 4.196153 2.737712 9.113271 3.756330 46 H 5.645374 6.910628 3.002133 9.651658 6.643487 47 H 6.656437 7.875498 3.486604 10.576665 7.732440 48 H 6.074427 6.860887 4.184790 11.331572 6.938561 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346254 1.553560 0.000000 14 C 4.760509 2.549240 1.563820 0.000000 15 C 5.839253 3.921328 2.560291 1.535518 0.000000 16 C 5.443181 2.968105 2.521198 1.506490 2.487508 17 C 7.220932 4.774944 4.810172 3.917154 4.683982 18 C 6.668720 4.355350 4.256150 3.668878 4.359674 19 C 10.330726 8.891704 8.888670 8.909315 9.277270 20 C 7.372962 5.318784 5.261084 4.931378 5.495160 21 C 8.341393 6.338575 6.491709 6.137476 6.787134 22 C 9.212288 7.410106 7.553730 7.333959 7.902633 23 C 9.215925 7.603494 7.587438 7.528057 7.942688 24 C 8.349053 6.779874 6.569533 6.589198 6.879423 25 C 7.384880 5.594771 5.322041 5.229842 5.568301 26 C 3.218298 2.512414 1.526210 2.538090 3.003453 27 C 3.606173 3.567775 2.533154 3.629264 3.682325 28 C 4.237601 4.702553 3.806447 4.778957 4.684913 29 C 4.539408 5.064425 4.351030 5.133781 5.125969 30 C 4.231857 4.383444 3.849059 4.427573 4.658585 31 C 3.574910 3.107893 2.562983 3.125066 3.624861 32 H 3.131958 4.461774 5.200769 6.636494 7.615804 33 H 1.080476 2.854826 3.539326 4.812897 5.838349 34 H 4.375951 2.655581 1.924526 2.487731 3.075526 35 H 4.872323 2.749919 2.166455 1.092104 2.154487 36 H 8.144823 5.732914 5.869184 4.953822 5.683904 37 H 8.579381 6.487892 6.780956 6.303401 7.067044 38 H 10.039843 8.262359 8.510076 8.263314 8.883012 39 H 8.602814 7.243160 6.914275 7.064468 7.216528 40 H 6.852678 5.129464 4.619262 4.608479 4.789677 41 H 3.913663 3.807914 2.725449 3.871199 3.833255 42 H 5.362883 6.109013 5.433887 6.185425 6.093806 43 H 4.886419 5.066529 4.698352 5.102152 5.371579 44 H 2.733410 1.090359 2.190373 2.807703 4.226660 45 H 3.308984 1.090310 2.180521 2.762054 4.198829 46 H 6.023922 4.220648 2.781888 2.169531 1.092037 47 H 6.795284 4.715336 3.510895 2.171501 1.092343 48 H 5.800390 4.242324 2.824866 2.173979 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431300 0.000000 18 C 2.226551 1.365990 0.000000 19 C 7.734858 6.613601 5.702149 0.000000 20 C 3.596562 2.537469 1.474657 4.227572 0.000000 21 C 4.716881 3.034691 2.503518 3.719582 1.400250 22 C 5.972878 4.411561 3.775439 2.453558 2.420883 23 C 6.316416 5.202661 4.266729 1.435428 2.792145 24 C 5.538502 4.939332 3.764786 2.453776 2.421018 25 C 4.155900 3.756614 2.486836 3.720082 1.399861 26 C 3.866634 6.243121 5.748510 10.258670 6.749511 27 C 4.882161 7.240828 6.554843 10.498067 7.363918 28 C 6.137844 8.534720 7.908891 11.833890 8.745439 29 C 6.585728 8.991427 8.551288 12.879497 9.539173 30 C 5.874202 8.214206 7.955346 12.693931 9.079889 31 C 4.527832 6.848404 6.598262 11.451248 7.747337 32 H 6.812800 8.022573 7.120414 8.897939 7.200626 33 H 5.697702 7.608866 7.193608 11.235621 8.050161 34 H 2.452558 4.194836 3.175091 7.071891 3.772038 35 H 2.120059 4.267339 4.329121 9.789989 5.699073 36 H 3.489698 1.079781 2.208800 6.611368 2.940052 37 H 4.822820 2.753465 2.729209 4.584737 2.161146 38 H 6.859454 5.077037 4.648581 2.675422 3.403673 39 H 6.179962 5.875675 4.633368 2.675763 3.403988 40 H 3.778754 4.023037 2.686520 4.593561 2.150947 41 H 4.904062 7.143361 6.283330 9.740087 6.905337 42 H 7.650911 10.059235 9.629124 13.898132 10.611064 43 H 6.517833 8.773352 8.654937 13.585746 9.854556 44 H 3.356149 5.095497 4.951152 9.787799 6.059407 45 H 2.579724 3.931094 3.509266 8.029857 4.423502 46 H 2.771765 4.805719 4.202334 8.590654 5.102870 47 H 2.697414 4.501082 4.416760 9.468760 5.611814 48 H 3.440348 5.716485 5.412484 10.249786 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407633 1.399704 0.000000 24 C 2.789272 2.426758 1.399160 0.000000 25 C 2.414406 2.789179 2.407559 1.386119 0.000000 26 C 8.005774 9.042320 8.997950 7.904685 6.702556 27 C 8.678725 9.580959 9.337448 8.131675 7.056564 28 C 10.061932 10.964260 10.697947 9.472018 8.421331 29 C 10.818218 11.820233 11.680785 10.510309 9.378117 30 C 10.293752 11.396319 11.419468 10.343095 9.121266 31 C 8.937291 10.064300 10.147646 9.121920 7.867680 32 H 7.959017 8.392732 8.116908 7.367935 6.879570 33 H 9.047104 10.005585 10.068195 9.183693 8.136188 34 H 5.091436 5.978154 5.818160 4.709135 3.526690 35 H 6.793316 8.061410 8.385672 7.534691 6.162464 36 H 2.942570 4.261932 5.272374 5.281519 4.281310 37 H 1.084393 2.133389 3.385683 3.873430 3.401990 38 H 2.146844 1.083863 2.157618 3.408543 3.873017 39 H 3.873248 3.408650 2.157057 1.083984 2.147640 40 H 3.395703 3.872729 3.390732 2.142417 1.083567 41 H 8.238828 9.026132 8.650685 7.392170 6.418903 42 H 11.896215 12.887082 12.719619 11.529492 10.419231 43 H 11.021429 12.176167 12.282662 11.252618 9.998046 44 H 6.996643 8.148975 8.469358 7.717543 6.493422 45 H 5.341730 6.429100 6.724613 6.024321 4.851679 46 H 6.461594 7.448816 7.319245 6.159612 4.928088 47 H 6.817116 7.974777 8.117735 7.145285 5.828863 48 H 7.844116 8.946304 8.938174 7.824808 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385312 0.000000 29 C 2.825220 2.428909 1.384945 0.000000 30 C 2.443013 2.785958 2.380717 1.390393 0.000000 31 C 1.394875 2.378950 2.720486 2.394066 1.384305 32 H 5.559026 5.491729 6.268826 7.036176 7.089843 33 H 3.050371 3.544823 3.919583 3.900536 3.445948 34 H 3.196733 3.609134 4.993474 5.876957 5.634878 35 H 2.758524 4.040249 4.998800 5.055847 4.099582 36 H 7.296772 8.316022 9.604886 10.031235 9.209538 37 H 8.304483 9.118155 10.486997 11.128913 10.480114 38 H 10.013631 10.597088 11.981273 12.807122 12.337487 39 H 8.131744 8.174289 9.461560 10.592645 10.567060 40 H 5.898202 6.137411 7.480430 8.486100 8.320264 41 H 2.146055 1.081639 2.145988 3.402900 3.867490 42 H 3.908203 3.404894 2.147708 1.083164 2.162220 43 H 3.410123 3.868849 3.377242 2.162184 1.083383 44 H 2.752879 3.993159 4.928776 4.988082 4.059370 45 H 3.461356 4.469050 5.690000 6.121677 5.431078 46 H 3.332370 3.678432 4.770584 5.475921 5.248042 47 H 4.010098 4.742998 5.666654 5.989722 5.425192 48 H 2.668672 3.205921 3.956614 4.270675 3.875221 31 32 33 34 35 31 C 0.000000 32 H 6.398908 0.000000 33 H 2.983665 4.162780 0.000000 34 H 4.434717 5.026429 4.940939 0.000000 35 H 2.823946 7.125509 4.717375 3.490619 0.000000 36 H 7.846074 8.836761 8.537569 5.235083 5.212402 37 H 9.101476 8.416780 9.218534 5.621897 6.806198 38 H 10.990822 9.139260 10.837192 6.998867 8.928148 39 H 9.422370 7.415764 9.464108 4.995859 8.072203 40 H 7.124707 6.526500 7.564240 2.752257 5.623950 41 H 3.367023 5.153894 4.128134 3.169601 4.522743 42 H 3.386792 7.794467 4.662525 6.930380 6.063126 43 H 2.135608 7.882375 3.961309 6.556449 4.572283 44 H 2.821932 5.161068 2.695729 3.633781 2.562306 45 H 4.113953 4.605675 3.796507 2.539984 3.070400 46 H 4.258788 7.390173 6.180776 2.647627 3.061408 47 H 4.432439 8.586662 6.758099 3.888690 2.512408 48 H 3.076451 7.833066 5.640862 3.742647 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336495 0.000000 38 H 4.726821 2.457353 0.000000 39 H 6.291882 4.957373 4.303546 0.000000 40 H 4.747517 4.298121 4.956575 2.472077 0.000000 41 H 8.219095 8.789763 10.064573 7.332299 5.455052 42 H 11.095163 12.211984 13.878479 11.571052 9.507504 43 H 9.719645 11.124103 13.085574 11.528967 9.238554 44 H 5.985551 7.000003 8.945123 8.242294 6.076019 45 H 4.836574 5.447454 7.241071 6.598882 4.561512 46 H 5.816586 6.899032 8.475737 6.380905 4.040784 47 H 5.393060 7.007450 8.908570 7.556332 5.158079 48 H 6.714311 8.125791 9.936785 8.085866 5.700317 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950466 2.518449 0.000000 44 H 4.475962 5.985050 4.539162 0.000000 45 H 4.538380 7.176851 6.087694 1.771918 0.000000 46 H 3.518151 6.435764 6.082435 4.762038 4.411535 47 H 4.911973 6.909138 6.005557 4.906573 4.853189 48 H 3.564057 5.171882 4.573348 4.423951 4.756360 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774663 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): 0.2319024 0.0729721 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4794553467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4369985950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000158 -0.000018 0.000025 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2220 1097. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1282 226. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003797 -0.000000234 -0.000004009 2 9 -0.000004814 0.000000420 0.000002393 3 9 -0.000001815 -0.000002514 -0.000001268 4 8 0.000001369 -0.000005912 0.000008341 5 7 0.000001295 -0.000001651 0.000002787 6 7 0.000007186 -0.000007248 -0.000000990 7 7 0.000006548 0.000000828 -0.000005179 8 7 -0.000002724 0.000003820 -0.000008115 9 7 -0.000002855 -0.000000711 -0.000004387 10 6 -0.000001285 0.000004244 0.000002238 11 6 0.000003951 -0.000004273 0.000005548 12 6 -0.000004061 -0.000001088 -0.000001208 13 6 -0.000001805 0.000010410 -0.000000763 14 6 -0.000001508 -0.000005925 0.000006593 15 6 -0.000000189 0.000004599 0.000001442 16 6 -0.000006287 0.000006892 0.000006437 17 6 -0.000004973 0.000003857 -0.000002573 18 6 -0.000003601 0.000002954 0.000005599 19 6 0.000000957 -0.000002616 -0.000000954 20 6 0.000001379 0.000000336 0.000000421 21 6 0.000001785 -0.000001525 0.000011128 22 6 0.000004730 -0.000003818 -0.000003840 23 6 -0.000002883 -0.000002669 -0.000003933 24 6 -0.000001587 -0.000003721 0.000005669 25 6 0.000010591 -0.000006862 -0.000003518 26 6 0.000004872 -0.000002254 0.000001018 27 6 0.000006815 -0.000000279 -0.000009226 28 6 -0.000006455 0.000000738 0.000008528 29 6 0.000003956 -0.000000983 -0.000003654 30 6 0.000002340 0.000005322 -0.000006998 31 6 -0.000004628 0.000004079 0.000003678 32 1 -0.000000131 -0.000001370 -0.000003563 33 1 0.000003647 0.000000381 -0.000000170 34 1 0.000002273 -0.000001062 -0.000003654 35 1 -0.000001059 0.000000836 0.000000535 36 1 0.000001055 0.000001330 0.000000634 37 1 0.000000821 0.000000864 0.000000720 38 1 0.000000093 -0.000000318 -0.000002436 39 1 -0.000002308 -0.000000584 -0.000001962 40 1 -0.000001083 0.000000220 -0.000002265 41 1 -0.000004047 0.000000738 -0.000001693 42 1 -0.000002482 0.000001358 0.000001915 43 1 -0.000001268 0.000002141 0.000001726 44 1 -0.000001480 0.000000509 -0.000000890 45 1 0.000002070 -0.000000637 0.000001519 46 1 -0.000002357 -0.000000130 -0.000001704 47 1 -0.000002113 0.000001651 0.000001109 48 1 -0.000001732 -0.000000145 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011128 RMS 0.000003787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012124 RMS 0.000002531 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 5.00D-09 DEPred=-4.38D-11 R=-1.14D+02 Trust test=-1.14D+02 RLast= 6.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00185 0.00359 0.00404 0.00740 Eigenvalues --- 0.00813 0.00892 0.01052 0.01201 0.01473 Eigenvalues --- 0.01603 0.01662 0.01771 0.01846 0.01926 Eigenvalues --- 0.01964 0.02021 0.02138 0.02162 0.02187 Eigenvalues --- 0.02196 0.02218 0.02271 0.02321 0.02361 Eigenvalues --- 0.02472 0.02488 0.02612 0.02643 0.02777 Eigenvalues --- 0.03067 0.03237 0.03665 0.03954 0.04376 Eigenvalues --- 0.04636 0.05104 0.05228 0.05288 0.05445 Eigenvalues --- 0.05679 0.05857 0.06155 0.06734 0.06882 Eigenvalues --- 0.07103 0.08021 0.08623 0.09086 0.10920 Eigenvalues --- 0.11514 0.12345 0.13183 0.13492 0.14020 Eigenvalues --- 0.14389 0.14945 0.15193 0.15226 0.15435 Eigenvalues --- 0.15774 0.15881 0.15959 0.16213 0.16516 Eigenvalues --- 0.17066 0.17614 0.19065 0.19413 0.19860 Eigenvalues --- 0.20739 0.21291 0.21542 0.21846 0.22178 Eigenvalues --- 0.22660 0.22727 0.22956 0.23675 0.23863 Eigenvalues --- 0.24185 0.24688 0.25792 0.25976 0.27090 Eigenvalues --- 0.28511 0.28636 0.29272 0.29528 0.30461 Eigenvalues --- 0.31115 0.31551 0.33496 0.33901 0.34185 Eigenvalues --- 0.34364 0.34480 0.34692 0.34900 0.35150 Eigenvalues --- 0.35360 0.35482 0.35552 0.35587 0.35662 Eigenvalues --- 0.35718 0.35915 0.36003 0.36437 0.36778 Eigenvalues --- 0.37220 0.37870 0.38233 0.38705 0.39891 Eigenvalues --- 0.41414 0.41830 0.43400 0.43441 0.44293 Eigenvalues --- 0.44920 0.45609 0.46175 0.46955 0.48035 Eigenvalues --- 0.48426 0.48719 0.48985 0.49918 0.50129 Eigenvalues --- 0.51128 0.51885 0.52920 0.54878 0.59367 Eigenvalues --- 0.59780 0.63190 1.27311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-3.22549898D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00478 0.27429 0.66274 0.01354 0.04465 Iteration 1 RMS(Cart)= 0.00011845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27535 -0.00001 -0.00003 0.00000 -0.00003 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54155 0.00000 0.00001 0.00000 0.00001 2.54155 R5 2.65413 0.00001 0.00002 0.00000 0.00002 2.65415 R6 1.84117 0.00000 -0.00001 0.00000 -0.00001 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73574 0.00001 0.00002 0.00000 0.00002 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 -0.00001 0.00000 -0.00001 2.46226 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06048 0.00000 0.00001 0.00000 0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95519 0.00000 0.00002 0.00000 0.00002 2.95521 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78670 0.00001 0.00003 0.00000 0.00003 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64609 0.00001 0.00002 0.00000 0.00002 2.64610 R34 2.64535 0.00001 0.00002 0.00000 0.00002 2.64538 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 -0.00001 0.00000 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63381 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63595 R45 2.61786 -0.00001 -0.00002 0.00000 -0.00002 2.61784 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00001 0.00002 0.00000 0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00001 0.00001 0.00000 0.00001 1.86054 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11306 0.00001 0.00002 0.00000 0.00002 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78841 0.00000 -0.00001 0.00000 -0.00001 1.78840 A7 1.78574 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00889 0.00000 0.00001 0.00000 0.00001 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15150 0.00000 -0.00002 0.00000 -0.00002 2.15148 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20988 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90054 0.00000 0.00002 0.00000 0.00002 1.90056 A17 1.86037 0.00000 -0.00002 0.00000 -0.00002 1.86036 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91351 0.00000 -0.00001 0.00000 -0.00001 1.91350 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86966 0.00000 0.00001 0.00000 0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90810 0.00000 0.00001 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00002 0.00000 0.00002 1.91483 A31 1.90222 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92287 0.00000 0.00002 0.00000 0.00002 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89671 0.00000 -0.00001 0.00000 -0.00001 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14644 0.00000 0.00002 0.00000 0.00002 2.14646 A41 2.15188 -0.00001 -0.00003 0.00000 -0.00003 2.15185 A42 1.92594 0.00000 0.00001 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99297 -0.00001 -0.00002 0.00000 -0.00002 1.99295 A46 2.08177 0.00000 -0.00002 0.00000 -0.00001 2.08175 A47 2.20840 0.00001 0.00003 0.00000 0.00003 2.20844 A48 2.11334 0.00000 0.00001 0.00000 0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00001 0.00000 0.00001 2.07644 A54 2.08791 0.00000 0.00001 0.00000 0.00001 2.08792 A55 2.09920 0.00000 -0.00002 0.00000 -0.00002 2.09918 A56 2.09603 0.00000 0.00001 0.00000 0.00001 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10635 0.00000 -0.00001 0.00000 -0.00001 2.10634 A64 2.08529 0.00000 -0.00001 0.00000 -0.00001 2.08528 A65 2.09154 0.00000 0.00001 0.00000 0.00001 2.09155 A66 2.09925 0.00000 0.00001 0.00000 0.00001 2.09926 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08887 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10129 A72 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13826 0.00000 0.00002 0.00000 0.00002 2.13827 A75 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06198 A76 2.10258 0.00000 0.00002 0.00000 0.00002 2.10260 A77 2.11862 0.00000 -0.00001 0.00000 -0.00001 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0.00001 0.00000 0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11606 0.00000 0.00001 0.00000 0.00000 -3.11605 D88 0.01589 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13799 0.00000 -0.00005 0.00000 -0.00005 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00602 0.00000 -0.00004 0.00000 -0.00004 0.00598 D92 -3.13160 0.00000 0.00002 0.00000 0.00002 -3.13158 D93 3.14159 0.00000 0.00005 0.00000 0.00005 -3.14155 D94 0.00320 0.00000 0.00002 0.00000 0.00002 0.00322 D95 -0.00398 0.00000 -0.00001 0.00000 -0.00001 -0.00399 D96 3.14082 0.00000 -0.00003 0.00000 -0.00003 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13503 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13836 0.00000 0.00003 0.00000 0.00003 3.13839 D100 0.00334 0.00000 0.00001 0.00000 0.00002 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02722 0.00000 0.00003 0.00000 0.00003 0.02725 D103 0.00176 0.00000 0.00002 0.00000 0.00002 0.00177 D104 3.13866 0.00000 0.00004 0.00000 0.00004 3.13870 D105 -0.02203 0.00000 -0.00007 0.00000 -0.00007 -0.02210 D106 3.10881 0.00000 -0.00004 0.00000 -0.00004 3.10876 D107 -3.13271 0.00000 -0.00009 0.00000 -0.00009 -3.13280 D108 -0.00188 0.00000 -0.00006 0.00000 -0.00006 -0.00194 D109 3.13910 0.00000 0.00005 0.00000 0.00005 3.13915 D110 -0.00048 0.00000 0.00003 0.00000 0.00003 -0.00045 D111 0.00222 0.00000 0.00003 0.00000 0.00003 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14035 0.00000 -0.00006 0.00000 -0.00006 -3.14041 D114 0.00070 0.00000 -0.00004 0.00000 -0.00004 0.00065 D115 -0.00078 0.00000 -0.00004 0.00000 -0.00004 -0.00082 D116 3.14027 0.00000 -0.00003 0.00000 -0.00002 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14112 0.00000 0.00004 0.00000 0.00003 3.14116 D119 -3.14035 0.00000 -0.00002 0.00000 -0.00002 -3.14037 D120 0.00008 0.00000 0.00002 0.00000 0.00002 0.00010 D121 3.13167 0.00000 0.00008 0.00000 0.00008 3.13175 D122 0.00065 0.00000 0.00005 0.00000 0.00005 0.00070 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000783 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-4.631750D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927836 6.677453 2 9 0 -2.006633 10.812454 2.835602 3 9 0 2.412502 9.468887 0.000280 4 8 0 1.072988 8.393389 4.471682 5 7 0 1.117140 11.170045 5.084232 6 7 0 2.152188 10.906925 5.913893 7 7 0 2.698844 12.551825 4.461762 8 7 0 -0.511452 7.358169 6.486299 9 7 0 3.789870 4.281593 11.978330 10 6 0 3.071497 11.760077 5.502116 11 6 0 1.463199 12.146025 4.227234 12 6 0 -0.104858 10.396220 5.145464 13 6 0 -0.064430 9.169048 4.193656 14 6 0 -1.365223 8.319591 4.372328 15 6 0 -1.373928 7.104414 3.433668 16 6 0 -1.499470 7.859418 5.800513 17 6 0 -2.209288 7.235678 8.040666 18 6 0 -0.890997 7.007039 7.765397 19 6 0 2.997845 4.743948 11.268247 20 6 0 0.109623 6.428804 8.681400 21 6 0 -0.108407 6.398274 10.064243 22 6 0 0.832825 5.843373 10.916332 23 6 0 2.017467 5.315893 10.389508 24 6 0 2.251190 5.348614 9.010402 25 6 0 1.300487 5.902344 8.167272 26 6 0 0.062703 9.652301 2.751560 27 6 0 1.188244 9.325196 1.997435 28 6 0 1.313648 9.799303 0.701842 29 6 0 0.353463 10.599924 0.105924 30 6 0 -0.775095 10.932401 0.846878 31 6 0 -0.898899 10.457702 2.141351 32 1 0 4.042815 11.817517 5.972715 33 1 0 0.793182 12.525535 3.469291 34 1 0 0.904149 7.946041 5.320583 35 1 0 -2.219750 8.957268 4.136013 36 1 0 -2.757815 7.022083 8.945885 37 1 0 -1.011549 6.825403 10.485912 38 1 0 0.658252 5.825216 11.985887 39 1 0 3.169846 4.940054 8.605230 40 1 0 1.475252 5.923969 7.098108 41 1 0 1.961439 8.705067 2.430499 42 1 0 0.486033 10.953361 -0.909332 43 1 0 -1.558324 11.555712 0.432443 44 1 0 -0.946315 11.045121 4.900994 45 1 0 -0.210032 10.061571 6.177804 46 1 0 -0.494877 6.482318 3.614801 47 1 0 -2.270642 6.503219 3.600052 48 1 0 -1.365159 7.426841 2.390101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649055 4.244137 4.790034 0.000000 5 N 5.472002 3.865510 5.515294 2.843763 0.000000 6 N 5.994168 5.174996 6.091513 3.092331 1.352365 7 N 7.660722 5.273644 5.430591 4.464986 2.190564 8 N 2.553175 5.243590 7.421124 2.764203 4.375901 9 N 9.348825 12.642827 13.125503 8.979871 10.105585 10 C 7.269426 5.813406 5.996167 4.048509 2.083813 11 C 6.607088 3.969229 5.092679 3.780780 1.344150 12 C 4.096434 3.020838 5.802582 2.419222 1.447700 13 C 4.035575 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997882 5.891255 2.441350 3.846300 15 C 3.717697 3.808879 5.631691 2.954036 5.045705 16 C 1.733227 4.215250 7.178901 2.944225 4.280182 17 C 1.717993 6.318788 9.539181 4.985106 5.940107 18 C 2.539595 6.326824 8.790383 4.077715 5.343396 19 C 8.191564 11.531742 12.232528 7.950899 9.114484 20 C 3.986055 7.607121 9.481941 4.744407 6.036065 21 C 4.704283 8.679948 10.819750 6.054165 7.005160 22 C 6.078598 9.902146 11.610337 6.934968 7.903649 23 C 6.760585 10.171876 11.195511 6.736742 7.951581 24 C 6.292507 9.279588 9.908833 5.590957 7.112661 25 C 4.975486 7.966989 8.980899 4.462560 6.106343 26 C 5.265282 2.373851 3.622808 2.358888 2.976029 27 C 6.429405 3.622389 2.346930 2.646402 3.596782 28 C 7.599788 4.074760 1.344933 4.030658 4.595964 29 C 7.843677 3.614743 2.351606 4.944326 5.068707 30 C 6.923996 2.342241 3.608237 4.795956 4.646740 31 C 5.600119 1.354588 4.065380 3.685128 3.637636 32 H 8.070176 6.888210 6.621476 4.774686 3.125411 33 H 6.765031 3.342928 4.898911 4.261186 2.133151 34 H 4.126562 4.781642 5.735835 0.974299 3.239665 35 H 2.848934 2.275567 6.230875 3.357493 4.114650 36 H 2.453863 7.229574 10.618045 6.047646 6.865365 37 H 4.432327 8.684124 11.342866 6.555520 7.251578 38 H 6.777278 10.756481 12.649447 7.951780 8.741317 39 H 7.114967 9.724691 9.753413 5.780013 7.444718 40 H 4.914970 7.361370 7.988995 3.627391 5.630742 41 H 6.571629 4.511184 2.587052 2.247870 3.719040 42 H 8.877847 4.500864 2.596602 5.987762 6.030594 43 H 7.363401 2.555110 4.506558 5.765374 5.380148 44 H 4.130597 2.333292 6.146800 3.360592 2.075339 45 H 3.542160 3.868064 6.737266 2.709211 2.045972 46 H 4.208271 4.652165 5.516993 2.616226 5.170359 47 H 3.467219 4.384472 6.609492 3.938571 5.954757 48 H 4.613238 3.474528 4.914460 3.348396 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473958 6.432637 0.000000 9 N 9.129865 11.228797 7.624244 0.000000 10 C 1.320060 1.359438 5.760464 9.918928 0.000000 11 C 2.203382 1.321551 5.650326 11.284599 2.088278 12 C 2.438351 3.602059 3.345581 9.962210 3.475131 13 C 3.300428 4.376157 2.955558 9.967146 4.273118 14 C 4.630647 5.868257 2.474294 10.036517 5.726941 15 C 5.748400 6.878862 3.182266 10.375181 6.761323 16 C 4.757600 6.437141 1.302971 8.885008 6.016471 17 C 6.084709 8.072158 2.305147 7.760265 7.402777 18 C 5.281870 7.385500 1.379651 6.862024 6.589019 19 C 8.207712 10.362460 6.482001 1.159868 9.081836 20 C 5.646657 7.874059 2.463315 5.387437 6.877719 21 C 6.531740 8.782633 3.726328 4.831214 7.724877 22 C 7.239108 9.494569 4.871025 3.508719 8.326630 23 C 7.163025 9.378761 5.079504 2.595292 8.156291 24 C 6.363411 8.530930 4.247540 3.509226 7.354443 25 C 5.554182 7.739626 2.868487 4.831980 6.674771 26 C 3.992540 4.275661 4.420517 11.307942 4.589240 27 C 4.332400 4.331970 5.187298 11.481491 4.664556 28 C 5.394019 4.861290 6.538354 12.795936 5.475153 29 C 6.087870 5.318276 7.208762 13.881075 6.152443 30 C 5.851860 5.268603 6.681894 13.747049 6.095290 31 C 4.872679 4.765860 5.351242 12.525775 5.362366 32 H 2.099312 2.151382 6.394600 9.639582 1.080842 33 H 3.231543 2.148776 6.124220 12.220739 3.147860 34 H 3.267484 5.017146 1.925725 8.129032 4.390584 35 H 5.106453 6.100781 3.316511 10.930664 6.141602 36 H 6.956515 8.969980 3.347934 7.718691 8.263717 37 H 6.897204 9.102160 4.065813 5.634883 8.115448 38 H 8.057589 10.296784 5.827832 3.491398 9.115131 39 H 6.624385 8.679242 4.887648 3.492249 7.493444 40 H 5.166281 7.237125 2.525516 5.645478 6.257423 41 H 4.125361 4.412182 4.937494 10.680420 4.472153 42 H 7.023861 6.024972 8.283463 14.883537 6.960036 43 H 6.650948 5.945682 7.440731 14.656858 6.868668 44 H 3.262787 3.968661 4.036820 10.874992 4.124964 45 H 2.522767 4.196156 2.737591 9.113367 3.756316 46 H 5.645345 6.910580 3.002148 9.651470 6.643473 47 H 6.656419 7.875531 3.486562 10.576434 7.732455 48 H 6.074523 6.861004 4.184779 11.331418 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346216 1.553552 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839253 3.921323 2.560289 1.535517 0.000000 16 C 5.443125 2.968063 2.521202 1.506485 2.487519 17 C 7.220867 4.774918 4.810179 3.917144 4.683960 18 C 6.668583 4.355297 4.256152 3.668869 4.359654 19 C 10.330621 8.891761 8.888694 8.909281 9.277113 20 C 7.372814 5.318763 5.261091 4.931364 5.495095 21 C 8.341298 6.338609 6.491757 6.137503 6.787098 22 C 9.212211 7.410168 7.553778 7.333967 7.902547 23 C 9.215831 7.603551 7.587469 7.528031 7.942549 24 C 8.348917 6.779899 6.569540 6.589148 6.879264 25 C 7.384708 5.594751 5.322027 5.229789 5.568166 26 C 3.218332 2.512423 1.526216 2.538104 3.003482 27 C 3.606200 3.567813 2.533172 3.629263 3.682304 28 C 4.237670 4.702578 3.806453 4.778950 4.684908 29 C 4.539508 5.064436 4.351045 5.133810 5.126046 30 C 4.231979 4.383440 3.849075 4.427620 4.658708 31 C 3.575031 3.107889 2.562991 3.125097 3.624952 32 H 3.131939 4.461795 5.200855 6.636535 7.615852 33 H 1.080476 2.854822 3.539238 4.812914 5.838337 34 H 4.375821 2.655586 1.924540 2.487724 3.075454 35 H 4.872433 2.749972 2.166467 1.092105 2.154476 36 H 8.144778 5.732904 5.869196 4.953813 5.683877 37 H 8.579304 6.487928 6.781017 6.303459 7.067058 38 H 10.039784 8.262433 8.510132 8.263331 8.882936 39 H 8.602645 7.243163 6.914255 7.064388 7.216328 40 H 6.852447 5.129385 4.619199 4.608382 4.789509 41 H 3.913654 3.807968 2.725463 3.871172 3.833160 42 H 5.362986 6.109019 5.433901 6.185453 6.093890 43 H 4.886564 5.066513 4.698362 5.102201 5.371723 44 H 2.733441 1.090362 2.190364 2.807754 4.226709 45 H 3.308984 1.090311 2.180513 2.762011 4.198775 46 H 6.023845 4.220625 2.781884 2.169544 1.092036 47 H 6.795306 4.715335 3.510895 2.171498 1.092344 48 H 5.800462 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034767 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453547 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792145 24 C 5.538499 4.939358 3.764804 2.453768 2.421024 25 C 4.155893 3.756638 2.486856 3.720074 1.399873 26 C 3.866643 6.243128 5.748522 10.258700 6.749529 27 C 4.882183 7.240852 6.554882 10.498116 7.363959 28 C 6.137853 8.534728 7.908919 11.833936 8.745473 29 C 6.585748 8.991439 8.551317 12.879545 9.539209 30 C 5.874218 8.214210 7.955363 12.693973 9.079915 31 C 4.527829 6.848392 6.598259 11.451280 7.747347 32 H 6.812718 8.022372 7.120176 8.897752 7.200361 33 H 5.697674 7.608868 7.193523 11.235539 8.050060 34 H 2.452594 4.194872 3.175120 7.071893 3.772052 35 H 2.120056 4.267352 4.329135 9.790001 5.699093 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822885 2.753567 2.729236 4.584730 2.161153 38 H 6.859489 5.077102 4.648593 2.675415 3.403667 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778715 4.023037 2.686531 4.593560 2.150956 41 H 4.904081 7.143392 6.283377 9.740143 6.905387 42 H 7.650930 10.059244 9.629154 13.898182 10.611101 43 H 6.517839 8.773340 8.654939 13.585781 9.854569 44 H 3.356161 5.095537 4.951158 9.787905 6.059444 45 H 2.579627 3.931024 3.509177 8.029956 4.423479 46 H 2.771814 4.805730 4.202344 8.590476 5.102814 47 H 2.697409 4.501035 4.416713 9.468537 5.611711 48 H 3.440360 5.716466 5.412474 10.249644 6.538464 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005829 9.042374 8.997988 7.904701 6.702553 27 C 8.678799 9.581030 9.337505 8.131713 7.056585 28 C 10.061997 10.964323 10.698000 9.472053 8.421348 29 C 10.818285 11.820300 11.680839 10.510345 9.378136 30 C 10.293813 11.396382 11.419516 10.343123 9.121276 31 C 8.937340 10.064353 10.147684 9.121935 7.867674 32 H 7.958734 8.392484 8.116724 7.367779 6.879369 33 H 9.047075 10.005562 10.068128 9.183566 8.136033 34 H 5.091479 5.978187 5.818175 4.709131 3.526673 35 H 6.793389 8.061470 8.385692 7.534677 6.162441 36 H 2.942656 4.262009 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238908 9.026208 8.650750 7.392216 6.418931 42 H 11.896282 12.887148 12.719675 11.529532 10.419254 43 H 11.021478 12.176220 12.282702 11.252637 9.998047 44 H 6.996743 8.149099 8.469466 7.717607 6.493446 45 H 5.341767 6.429183 6.724705 6.024382 4.851681 46 H 6.461557 7.448719 7.319090 6.159438 4.927950 47 H 6.817040 7.974639 8.117533 7.145066 5.828680 48 H 7.844095 8.946236 8.938052 7.824666 6.542588 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559253 5.492093 6.269261 7.036553 7.090126 33 H 3.050280 3.544659 3.919438 3.900457 3.445956 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040212 4.998745 5.055824 4.099583 36 H 7.296782 8.316049 9.604895 10.031247 9.209542 37 H 8.304551 9.118240 10.487071 11.128990 10.480187 38 H 10.013693 10.597166 11.981343 12.807196 12.337558 39 H 8.131731 8.174299 9.461570 10.592656 10.567062 40 H 5.898155 6.137392 7.480411 8.486083 8.320236 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993136 4.928729 4.988017 4.059295 45 H 3.461363 4.469106 5.690039 6.121689 5.431060 46 H 3.332397 3.678413 4.770585 5.476000 5.248157 47 H 4.010131 4.742977 5.666651 5.989813 5.425337 48 H 2.668729 3.205901 3.956615 4.270783 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399139 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026413 4.940785 0.000000 35 H 2.823938 7.125603 4.717500 3.490634 0.000000 36 H 7.846064 8.836543 8.537601 5.235121 5.212420 37 H 9.101538 8.416457 9.218543 5.621953 6.806307 38 H 10.990884 9.138992 10.837199 6.998904 8.928224 39 H 9.422359 7.415640 9.463927 4.995823 8.072153 40 H 7.124659 6.526315 7.564007 2.752186 5.623873 41 H 3.367027 5.154296 4.127940 3.169632 4.522690 42 H 3.386796 7.794873 4.662447 6.930414 6.063098 43 H 2.135611 7.882634 3.961386 6.556478 4.572289 44 H 2.821868 5.161066 2.695783 3.633809 2.562414 45 H 4.113929 4.605661 3.796525 2.540018 3.070402 46 H 4.258869 7.390180 6.180674 2.647536 3.061409 47 H 4.432542 8.586678 6.758136 3.888606 2.512409 48 H 3.076588 7.833220 5.640901 3.742599 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789851 10.064656 7.332317 5.455040 42 H 11.095170 12.212059 13.878553 11.571068 9.507494 43 H 9.719633 11.124164 13.085636 11.528962 9.238517 44 H 5.985609 7.000114 8.945265 8.242329 6.075977 45 H 4.836523 5.447477 7.241163 6.598932 4.561456 46 H 5.816588 6.899045 8.475646 6.380686 4.040618 47 H 5.393004 7.007438 8.908442 7.556070 5.157873 48 H 6.714286 8.125819 9.936726 8.085679 5.700166 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475962 5.984975 4.539075 0.000000 45 H 4.538468 7.176859 6.087653 1.771928 0.000000 46 H 3.518050 6.435852 6.082569 4.762064 4.411482 47 H 4.911873 6.909238 6.005733 4.906645 4.853122 48 H 3.563951 5.171993 4.573545 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727516699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302952413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000155 0.000018 -0.000025 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 8.44D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3671 3581. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002069 0.000001320 2 9 0.000000443 0.000001867 0.000001278 3 9 -0.000001572 -0.000000597 -0.000000706 4 8 -0.000000387 -0.000000360 -0.000000146 5 7 0.000001598 -0.000000459 0.000000184 6 7 0.000001723 -0.000001164 -0.000000759 7 7 0.000002285 -0.000001221 -0.000000500 8 7 -0.000000143 0.000000402 -0.000000065 9 7 -0.000000150 -0.000003145 -0.000001894 10 6 0.000001933 -0.000001857 -0.000000297 11 6 0.000001623 -0.000000773 0.000000109 12 6 0.000001202 0.000000493 0.000000308 13 6 -0.000000335 0.000000371 0.000000365 14 6 -0.000000726 0.000001214 0.000000690 15 6 -0.000001700 0.000001427 0.000000519 16 6 -0.000000206 0.000001103 0.000000619 17 6 0.000000040 0.000001289 0.000000797 18 6 -0.000000138 0.000000491 0.000000357 19 6 0.000000052 -0.000002461 -0.000001640 20 6 -0.000000102 -0.000000348 -0.000000197 21 6 0.000000396 -0.000000376 -0.000000090 22 6 0.000000780 -0.000001248 -0.000000579 23 6 -0.000000403 -0.000001582 -0.000001222 24 6 -0.000000498 -0.000001698 -0.000001038 25 6 -0.000000456 -0.000000965 -0.000000779 26 6 -0.000000333 0.000000586 0.000000285 27 6 -0.000000719 -0.000000035 -0.000000458 28 6 -0.000001177 0.000000049 -0.000000059 29 6 -0.000000892 0.000000704 0.000000356 30 6 -0.000000243 0.000001333 0.000000705 31 6 -0.000000218 0.000001275 0.000000707 32 1 0.000002425 -0.000002443 -0.000001022 33 1 0.000001677 0.000000076 0.000000352 34 1 -0.000000332 -0.000000396 -0.000000327 35 1 -0.000000286 0.000001751 0.000001079 36 1 0.000000483 0.000001480 0.000001025 37 1 0.000000952 0.000000152 0.000000284 38 1 0.000000919 -0.000001087 -0.000000504 39 1 -0.000001035 -0.000002271 -0.000001618 40 1 -0.000001027 -0.000000957 -0.000000882 41 1 -0.000001097 -0.000000610 -0.000000616 42 1 -0.000001004 0.000000803 0.000000287 43 1 -0.000000091 0.000001870 0.000001197 44 1 0.000001397 0.000000826 0.000000860 45 1 0.000001250 0.000000258 0.000000376 46 1 -0.000002014 0.000000742 0.000000067 47 1 -0.000002046 0.000001918 0.000000751 48 1 -0.000001933 0.000001504 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000286 RMS 0.000000061 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= -4.99D-09 DEPred=-4.63D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00299 0.00351 0.00552 0.00660 Eigenvalues --- 0.00748 0.00929 0.01093 0.01287 0.01523 Eigenvalues --- 0.01693 0.01753 0.01815 0.01896 0.01974 Eigenvalues --- 0.02053 0.02110 0.02144 0.02158 0.02188 Eigenvalues --- 0.02227 0.02276 0.02290 0.02381 0.02453 Eigenvalues --- 0.02529 0.02625 0.02693 0.02760 0.02967 Eigenvalues --- 0.03208 0.03423 0.04082 0.04473 0.04779 Eigenvalues --- 0.04817 0.04865 0.05237 0.05445 0.05552 Eigenvalues --- 0.05715 0.05806 0.06558 0.06690 0.07295 Eigenvalues --- 0.07824 0.08229 0.08794 0.08877 0.11413 Eigenvalues --- 0.12060 0.12796 0.13002 0.13560 0.13916 Eigenvalues --- 0.14356 0.14568 0.15033 0.15268 0.15459 Eigenvalues --- 0.15700 0.15862 0.15962 0.16074 0.16130 Eigenvalues --- 0.17075 0.17872 0.18384 0.19201 0.19894 Eigenvalues --- 0.20560 0.21390 0.21740 0.21961 0.22489 Eigenvalues --- 0.22759 0.22782 0.23297 0.23682 0.24045 Eigenvalues --- 0.24551 0.24867 0.25866 0.26480 0.27465 Eigenvalues --- 0.28604 0.29073 0.30271 0.30442 0.31096 Eigenvalues --- 0.31437 0.31861 0.32459 0.33668 0.33924 Eigenvalues --- 0.34323 0.34472 0.34964 0.35062 0.35137 Eigenvalues --- 0.35422 0.35513 0.35555 0.35592 0.35601 Eigenvalues --- 0.35665 0.35825 0.36075 0.36355 0.36795 Eigenvalues --- 0.37588 0.38003 0.38786 0.39333 0.40110 Eigenvalues --- 0.41388 0.42922 0.43537 0.44206 0.44623 Eigenvalues --- 0.44997 0.45422 0.46229 0.47480 0.48005 Eigenvalues --- 0.48790 0.49271 0.49813 0.50743 0.51420 Eigenvalues --- 0.51787 0.54243 0.54444 0.58534 0.59682 Eigenvalues --- 0.61457 0.65720 1.27503 Eigenvalue 1 is 3.73D-06 Eigenvector: D57 D60 D58 D61 D59 1 0.29110 0.29018 0.28635 0.28543 0.26767 D62 D54 D55 D56 D36 1 0.26675 0.24194 0.23719 0.21851 0.15420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-1.57591166D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66926 0.00505 0.12078 0.21041 -0.00551 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.258591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927845 6.677457 2 9 0 -2.006636 10.812449 2.835595 3 9 0 2.412503 9.468878 0.000281 4 8 0 1.072989 8.393392 4.471682 5 7 0 1.117140 11.170048 5.084234 6 7 0 2.152187 10.906928 5.913896 7 7 0 2.698844 12.551833 4.461771 8 7 0 -0.511455 7.358169 6.486300 9 7 0 3.789869 4.281583 11.978324 10 6 0 3.071496 11.760082 5.502123 11 6 0 1.463200 12.146030 4.227239 12 6 0 -0.104858 10.396223 5.145463 13 6 0 -0.064430 9.169051 4.193657 14 6 0 -1.365223 8.319593 4.372329 15 6 0 -1.373929 7.104417 3.433669 16 6 0 -1.499471 7.859421 5.800515 17 6 0 -2.209287 7.235685 8.040670 18 6 0 -0.890998 7.007040 7.765398 19 6 0 2.997846 4.743943 11.268241 20 6 0 0.109622 6.428802 8.681399 21 6 0 -0.108408 6.398267 10.064241 22 6 0 0.832827 5.843368 10.916330 23 6 0 2.017470 5.315892 10.389505 24 6 0 2.251191 5.348617 9.010399 25 6 0 1.300488 5.902347 8.167270 26 6 0 0.062703 9.652300 2.751561 27 6 0 1.188246 9.325194 1.997438 28 6 0 1.313650 9.799297 0.701843 29 6 0 0.353464 10.599916 0.105921 30 6 0 -0.775095 10.932392 0.846873 31 6 0 -0.898900 10.457697 2.141348 32 1 0 4.042814 11.817521 5.972722 33 1 0 0.793183 12.525542 3.469296 34 1 0 0.904150 7.946045 5.320584 35 1 0 -2.219749 8.957271 4.136014 36 1 0 -2.757814 7.022091 8.945890 37 1 0 -1.011552 6.825392 10.485913 38 1 0 0.658254 5.825207 11.985885 39 1 0 3.169848 4.940060 8.605225 40 1 0 1.475252 5.923975 7.098106 41 1 0 1.961440 8.705066 2.430503 42 1 0 0.486035 10.953348 -0.909336 43 1 0 -1.558326 11.555700 0.432435 44 1 0 -0.946313 11.045125 4.900988 45 1 0 -0.210037 10.061578 6.177804 46 1 0 -0.494874 6.482325 3.614797 47 1 0 -2.270640 6.503217 3.600058 48 1 0 -1.365167 7.426844 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.728000 5.419685 0.000000 4 O 4.649057 4.244138 4.790031 0.000000 5 N 5.471999 3.865518 5.515299 2.843763 0.000000 6 N 5.994165 5.175004 6.091518 3.092331 1.352366 7 N 7.660719 5.273655 5.430607 4.464989 2.190565 8 N 2.553175 5.243592 7.421123 2.764206 4.375904 9 N 9.348825 12.642830 13.125497 8.979871 10.105588 10 C 7.269422 5.813416 5.996178 4.048511 2.083813 11 C 6.607086 3.969240 5.092690 3.780781 1.344150 12 C 4.096432 3.020843 5.802583 2.419222 1.447699 13 C 4.035574 2.883965 4.879498 1.404517 2.488620 14 C 2.848940 2.997881 5.891254 2.441351 3.846301 15 C 3.717701 3.808873 5.631687 2.954038 5.045706 16 C 1.733228 4.215251 7.178900 2.944227 4.280183 17 C 1.717993 6.318790 9.539179 4.985107 5.940105 18 C 2.539595 6.326827 8.790381 4.077717 5.343397 19 C 8.191564 11.531744 12.232521 7.950898 9.114485 20 C 3.986055 7.607124 9.481937 4.744408 6.036067 21 C 4.704283 8.679953 10.819748 6.054167 7.005165 22 C 6.078599 9.902151 11.610332 6.934968 7.903651 23 C 6.760586 10.171878 11.195504 6.736741 7.951581 24 C 6.292508 9.279587 9.908824 5.590954 7.112658 25 C 4.975486 7.966989 8.980892 4.462558 6.106341 26 C 5.265282 2.373852 3.622809 2.358886 2.976031 27 C 6.429405 3.622390 2.346931 2.646398 3.596784 28 C 7.599788 4.074760 1.344933 4.030654 4.595968 29 C 7.843678 3.614742 2.351606 4.944323 5.068713 30 C 6.923996 2.342241 3.608237 4.795954 4.646748 31 C 5.600119 1.354588 4.065381 3.685127 3.637643 32 H 8.070172 6.888220 6.621487 4.774687 3.125411 33 H 6.765030 3.342940 4.898924 4.261189 2.133151 34 H 4.126564 4.781643 5.735832 0.974300 3.239664 35 H 2.848935 2.275564 6.230874 3.357493 4.114649 36 H 2.453863 7.229577 10.618044 6.047648 6.865363 37 H 4.432327 8.684134 11.342868 6.555525 7.251586 38 H 6.777278 10.756487 12.649443 7.951781 8.741321 39 H 7.114968 9.724688 9.753400 5.780008 7.444713 40 H 4.914970 7.361367 7.988986 3.627387 5.630738 41 H 6.571628 4.511185 2.587054 2.247865 3.719041 42 H 8.877848 4.500864 2.596601 5.987758 6.030600 43 H 7.363401 2.555109 4.506558 5.765373 5.380156 44 H 4.130599 2.333295 6.146798 3.360591 2.075338 45 H 3.542155 3.868066 6.737269 2.709216 2.045972 46 H 4.208279 4.652156 5.516980 2.616224 5.170357 47 H 3.467222 4.384470 6.609490 3.938571 5.954758 48 H 4.613239 3.474517 4.914462 3.348402 5.237535 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473961 6.432642 0.000000 9 N 9.129868 11.228799 7.624243 0.000000 10 C 1.320060 1.359438 5.760467 9.918931 0.000000 11 C 2.203381 1.321551 5.650330 11.284602 2.088278 12 C 2.438352 3.602059 3.345585 9.962214 3.475132 13 C 3.300429 4.376161 2.955560 9.967146 4.273121 14 C 4.630648 5.868261 2.474294 10.036516 5.726942 15 C 5.748401 6.878867 3.182264 10.375178 6.761326 16 C 4.757600 6.437143 1.302970 8.885007 6.016472 17 C 6.084706 8.072156 2.305147 7.760265 7.402774 18 C 5.281871 7.385502 1.379651 6.862024 6.589020 19 C 8.207712 10.362461 6.482001 1.159868 9.081837 20 C 5.646659 7.874061 2.463315 5.387437 6.877720 21 C 6.531744 8.782637 3.726328 4.831214 7.724880 22 C 7.239109 9.494570 4.871025 3.508717 8.326631 23 C 7.163024 9.378760 5.079504 2.595292 8.156289 24 C 6.363407 8.530928 4.247539 3.509226 7.354440 25 C 5.554180 7.739624 2.868486 4.831980 6.674769 26 C 3.992543 4.275669 4.420517 11.307941 4.589245 27 C 4.332402 4.331979 5.187297 11.481487 4.664561 28 C 5.394023 4.861303 6.538353 12.795931 5.475161 29 C 6.087875 5.318290 7.208761 13.881071 6.152453 30 C 5.851867 5.268617 6.681894 13.747049 6.095301 31 C 4.872685 4.765871 5.351243 12.525775 5.362375 32 H 2.099311 2.151382 6.394603 9.639584 1.080843 33 H 3.231543 2.148776 6.124225 12.220742 3.147860 34 H 3.267483 5.017147 1.925728 8.129032 4.390584 35 H 5.106452 6.100783 3.316510 10.930663 6.141602 36 H 6.956512 8.969977 3.347934 7.718691 8.263713 37 H 6.897211 9.102167 4.065815 5.634882 8.115455 38 H 8.057591 10.296786 5.827832 3.491396 9.115133 39 H 6.624380 8.679237 4.887646 3.492250 7.493439 40 H 5.166277 7.237122 2.525514 5.645478 6.257420 41 H 4.125361 4.412191 4.937492 10.680413 4.472158 42 H 7.023868 6.024987 8.283462 14.883533 6.960046 43 H 6.650956 5.945698 7.440731 14.656858 6.868680 44 H 3.262788 3.968659 4.036826 10.874999 4.124963 45 H 2.522770 4.196156 2.737598 9.113375 3.756317 46 H 5.645344 6.910581 3.002150 9.651470 6.643472 47 H 6.656419 7.875536 3.486555 10.576425 7.732457 48 H 6.074527 6.861013 4.184779 11.331419 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760529 2.549244 1.563829 0.000000 15 C 5.839257 3.921322 2.560289 1.535517 0.000000 16 C 5.443127 2.968064 2.521202 1.506485 2.487519 17 C 7.220866 4.774919 4.810179 3.917145 4.683963 18 C 6.668585 4.355300 4.256152 3.668869 4.359654 19 C 10.330622 8.891764 8.888693 8.909279 9.277111 20 C 7.372816 5.318767 5.261091 4.931363 5.495094 21 C 8.341302 6.338615 6.491759 6.137503 6.787097 22 C 9.212212 7.410172 7.553778 7.333966 7.902546 23 C 9.215830 7.603553 7.587468 7.528030 7.942547 24 C 8.348914 6.779898 6.569537 6.589145 6.879262 25 C 7.384707 5.594750 5.322025 5.229786 5.568164 26 C 3.218339 2.512422 1.526216 2.538104 3.003480 27 C 3.606207 3.567812 2.533172 3.629262 3.682303 28 C 4.237680 4.702578 3.806453 4.778948 4.684905 29 C 4.539520 5.064437 4.351045 5.133808 5.126042 30 C 4.231992 4.383442 3.849075 4.427619 4.658702 31 C 3.575042 3.107892 2.562991 3.125096 3.624946 32 H 3.131939 4.461796 5.200858 6.636536 7.615855 33 H 1.080476 2.854822 3.539242 4.812919 5.838342 34 H 4.375822 2.655586 1.924540 2.487725 3.075456 35 H 4.872435 2.749970 2.166465 1.092105 2.154476 36 H 8.144776 5.732904 5.869196 4.953815 5.683880 37 H 8.579312 6.487938 6.781022 6.303462 7.067059 38 H 10.039787 8.262439 8.510133 8.263331 8.882935 39 H 8.602640 7.243160 6.914250 7.064384 7.216325 40 H 6.852444 5.129383 4.619195 4.608378 4.789507 41 H 3.913661 3.807966 2.725462 3.871170 3.833159 42 H 5.362998 6.109021 5.433900 6.185451 6.093885 43 H 4.886578 5.066516 4.698362 5.102199 5.371715 44 H 2.733438 1.090362 2.190363 2.807755 4.226708 45 H 3.308983 1.090311 2.180515 2.762011 4.198776 46 H 6.023844 4.220622 2.781880 2.169543 1.092036 47 H 6.795311 4.715335 3.510895 2.171498 1.092344 48 H 5.800469 4.242358 2.824891 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453545 2.420883 23 C 6.316426 5.202702 4.266744 1.435424 2.792145 24 C 5.538497 4.939359 3.764803 2.453768 2.421024 25 C 4.155891 3.756639 2.486856 3.720074 1.399873 26 C 3.866643 6.243128 5.748522 10.258698 6.749528 27 C 4.882183 7.240852 6.554880 10.498110 7.363957 28 C 6.137851 8.534727 7.908918 11.833930 8.745470 29 C 6.585748 8.991439 8.551317 12.879540 9.539207 30 C 5.874218 8.214211 7.955363 12.693971 9.079914 31 C 4.527828 6.848392 6.598260 11.451280 7.747347 32 H 6.812718 8.022368 7.120176 8.897752 7.200362 33 H 5.697677 7.608868 7.193526 11.235540 8.050062 34 H 2.452596 4.194874 3.175122 7.071892 3.772052 35 H 2.120056 4.267353 4.329135 9.790000 5.699092 36 H 3.489689 1.079781 2.208798 6.611422 2.940091 37 H 4.822887 2.753566 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179936 5.875689 4.633377 2.675762 3.403989 40 H 3.778713 4.023039 2.686531 4.593560 2.150956 41 H 4.904079 7.143389 6.283374 9.740136 6.905382 42 H 7.650929 10.059244 9.629153 13.898177 10.611099 43 H 6.517838 8.773341 8.654939 13.585780 9.854569 44 H 3.356165 5.095541 4.951165 9.787911 6.059451 45 H 2.579628 3.931023 3.509182 8.029963 4.423486 46 H 2.771817 4.805738 4.202348 8.590476 5.102817 47 H 2.697406 4.501034 4.416708 9.468528 5.611704 48 H 3.440360 5.716467 5.412474 10.249644 6.538464 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005830 9.042373 8.997985 7.904696 6.702549 27 C 8.678798 9.581027 9.337500 8.131706 7.056579 28 C 10.061996 10.964320 10.697994 9.472045 8.421341 29 C 10.818286 11.820299 11.680835 10.510339 9.378131 30 C 10.293815 11.396383 11.419514 10.343118 9.121272 31 C 8.937343 10.064354 10.147683 9.121932 7.867671 32 H 7.958736 8.392483 8.116721 7.367775 6.879365 33 H 9.047080 10.005565 10.068128 9.183564 8.136032 34 H 5.091481 5.978186 5.818174 4.709128 3.526670 35 H 6.793389 8.061470 8.385691 7.534674 6.162438 36 H 2.942655 4.262010 5.272426 5.281554 4.281342 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147629 40 H 3.395717 3.872730 3.390733 2.142424 1.083569 41 H 8.238904 9.026203 8.650742 7.392207 6.418923 42 H 11.896282 12.887147 12.719670 11.529524 10.419247 43 H 11.021482 12.176222 12.282701 11.252633 9.998043 44 H 6.996753 8.149108 8.469471 7.717609 6.493448 45 H 5.341776 6.429190 6.724711 6.024386 4.851686 46 H 6.461560 7.448721 7.319092 6.159439 4.927952 47 H 6.817032 7.974631 8.117525 7.145057 5.828672 48 H 7.844095 8.946236 8.938053 7.824666 6.542589 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559257 5.492097 6.269269 7.036563 7.090136 33 H 3.050289 3.544668 3.919450 3.900472 3.445973 34 H 3.196751 3.609164 4.993496 5.876988 5.634911 35 H 2.758508 4.040211 4.998744 5.055824 4.099582 36 H 7.296782 8.316048 9.604894 10.031247 9.209544 37 H 8.304555 9.118242 10.487073 11.128995 10.480193 38 H 10.013694 10.597163 11.981341 12.807196 12.337561 39 H 8.131725 8.174289 9.461559 10.592646 10.567055 40 H 5.898149 6.137384 7.480402 8.486076 8.320230 41 H 2.146051 1.081635 2.145983 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752837 3.993133 4.928725 4.988015 4.059294 45 H 3.461364 4.469107 5.690040 6.121691 5.431062 46 H 3.332389 3.678403 4.770573 5.475987 5.248145 47 H 4.010132 4.742977 5.666650 5.989812 5.425336 48 H 2.668730 3.205906 3.956616 4.270779 3.875384 31 32 33 34 35 31 C 0.000000 32 H 6.399147 0.000000 33 H 2.983718 4.162755 0.000000 34 H 4.434741 5.026412 4.940786 0.000000 35 H 2.823936 7.125603 4.717503 3.490634 0.000000 36 H 7.846066 8.836538 8.537601 5.235123 5.212421 37 H 9.101544 8.416463 9.218551 5.621957 6.806311 38 H 10.990887 9.138993 10.837203 6.998904 8.928224 39 H 9.422353 7.415633 9.463923 4.995819 8.072149 40 H 7.124654 6.526312 7.564004 2.752183 5.623870 41 H 3.367027 5.154300 4.127948 3.169628 4.522689 42 H 3.386796 7.794883 4.662463 6.930411 6.063098 43 H 2.135611 7.882645 3.961403 6.556477 4.572287 44 H 2.821867 5.161066 2.695779 3.633809 2.562412 45 H 4.113931 4.605663 3.796522 2.540023 3.070398 46 H 4.258858 7.390179 6.180674 2.647538 3.061408 47 H 4.432541 8.586679 6.758143 3.888605 2.512413 48 H 3.076581 7.833228 5.640909 3.742605 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726904 2.457343 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747527 4.298137 4.956574 2.472074 0.000000 41 H 8.219125 8.789851 10.064651 7.332306 5.455031 42 H 11.095171 12.212064 13.878552 11.571057 9.507486 43 H 9.719634 11.124171 13.085640 11.528955 9.238511 44 H 5.985613 7.000128 8.945275 8.242328 6.075976 45 H 4.836522 5.447488 7.241171 6.598935 4.561459 46 H 5.816596 6.899050 8.475649 6.380685 4.040619 47 H 5.393004 7.007432 8.908435 7.556062 5.157865 48 H 6.714287 8.125820 9.936726 8.085679 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475958 5.984974 4.539076 0.000000 45 H 4.538469 7.176861 6.087655 1.771928 0.000000 46 H 3.518040 6.435838 6.082556 4.762061 4.411484 47 H 4.911873 6.909237 6.005731 4.906647 4.853122 48 H 3.563958 5.171989 4.573534 4.424018 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318995 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723261483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298697435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000008 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 7.99D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 3659 3554. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 3659 3554. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 0.000001998 0.000001141 2 9 0.000000489 0.000001909 0.000001412 3 9 -0.000001757 -0.000000411 -0.000000446 4 8 -0.000000852 -0.000000744 0.000000775 5 7 0.000002173 -0.000000393 0.000000191 6 7 0.000001278 -0.000001324 -0.000000652 7 7 0.000002204 -0.000001454 -0.000000721 8 7 0.000000661 0.000000373 0.000000018 9 7 -0.000000158 -0.000003032 -0.000001966 10 6 0.000002253 -0.000001922 -0.000000299 11 6 0.000001447 -0.000000577 0.000000076 12 6 0.000000722 0.000000847 0.000000580 13 6 0.000000287 0.000000274 0.000000160 14 6 -0.000001000 0.000001529 0.000000843 15 6 -0.000001746 0.000001450 0.000000463 16 6 -0.000000821 0.000001221 0.000000671 17 6 -0.000000192 0.000001051 0.000000677 18 6 -0.000000240 0.000000654 0.000000405 19 6 0.000000574 -0.000002663 -0.000001229 20 6 0.000000185 -0.000000353 -0.000000120 21 6 0.000000609 -0.000000245 0.000000333 22 6 0.000000158 -0.000001142 -0.000000640 23 6 -0.000000817 -0.000001596 -0.000001787 24 6 -0.000000370 -0.000001773 -0.000000909 25 6 -0.000000648 -0.000001016 -0.000000885 26 6 -0.000000459 0.000000630 0.000000025 27 6 -0.000000944 -0.000000054 -0.000000539 28 6 -0.000000841 -0.000000191 -0.000000241 29 6 -0.000000989 0.000000576 0.000000309 30 6 -0.000000209 0.000001480 0.000000733 31 6 0.000000031 0.000001232 0.000000693 32 1 0.000002288 -0.000002361 -0.000000993 33 1 0.000001637 0.000000021 0.000000260 34 1 -0.000000177 -0.000000266 -0.000000755 35 1 -0.000000321 0.000001631 0.000001111 36 1 0.000000532 0.000001569 0.000000915 37 1 0.000001116 0.000000162 0.000000199 38 1 0.000000918 -0.000001076 -0.000000493 39 1 -0.000000964 -0.000002351 -0.000001673 40 1 -0.000001000 -0.000000907 -0.000000850 41 1 -0.000001162 -0.000000441 -0.000000749 42 1 -0.000001030 0.000000853 0.000000316 43 1 -0.000000032 0.000001909 0.000001192 44 1 0.000001406 0.000000770 0.000000945 45 1 0.000001329 0.000000117 0.000000194 46 1 -0.000001949 0.000000598 0.000000074 47 1 -0.000001990 0.000002023 0.000000720 48 1 -0.000001915 0.000001414 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000659 RMS 0.000000165 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= -1.64D-10 DEPred=-2.26D-12 R= 7.27D+01 Trust test= 7.27D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00006 0.00206 0.00294 0.00503 0.00772 Eigenvalues --- 0.00848 0.00959 0.01303 0.01507 0.01612 Eigenvalues --- 0.01743 0.01765 0.01873 0.01900 0.01974 Eigenvalues --- 0.02078 0.02136 0.02170 0.02192 0.02199 Eigenvalues --- 0.02233 0.02271 0.02307 0.02378 0.02463 Eigenvalues --- 0.02556 0.02562 0.02684 0.02853 0.02984 Eigenvalues --- 0.03322 0.03516 0.03786 0.04316 0.04444 Eigenvalues --- 0.05041 0.05149 0.05326 0.05468 0.05560 Eigenvalues --- 0.05983 0.06086 0.06696 0.06884 0.07202 Eigenvalues --- 0.07964 0.08197 0.08799 0.09458 0.11494 Eigenvalues --- 0.12101 0.12736 0.13109 0.13537 0.13957 Eigenvalues --- 0.14187 0.15008 0.15092 0.15255 0.15592 Eigenvalues --- 0.15792 0.15857 0.16020 0.16327 0.16866 Eigenvalues --- 0.17723 0.18135 0.18887 0.19459 0.20459 Eigenvalues --- 0.21154 0.21431 0.21628 0.22234 0.22467 Eigenvalues --- 0.22753 0.22774 0.23422 0.23801 0.24273 Eigenvalues --- 0.24412 0.25320 0.25528 0.26387 0.27552 Eigenvalues --- 0.28750 0.29313 0.30069 0.30419 0.30912 Eigenvalues --- 0.31635 0.32817 0.33835 0.33990 0.34237 Eigenvalues --- 0.34428 0.34685 0.35026 0.35202 0.35268 Eigenvalues --- 0.35484 0.35493 0.35599 0.35665 0.35745 Eigenvalues --- 0.35987 0.36063 0.36285 0.36453 0.37326 Eigenvalues --- 0.37739 0.37899 0.38683 0.39216 0.40220 Eigenvalues --- 0.41727 0.42680 0.43209 0.44289 0.44585 Eigenvalues --- 0.45226 0.45585 0.46228 0.47083 0.47803 Eigenvalues --- 0.48132 0.49220 0.49478 0.49894 0.50755 Eigenvalues --- 0.51148 0.52564 0.54058 0.56380 0.59033 Eigenvalues --- 0.60613 0.64026 1.27070 Eigenvalue 1 is 5.68D-05 Eigenvector: D17 D13 D18 D62 D19 1 -0.29239 0.22388 -0.20537 0.20238 -0.17819 D60 D59 D61 D10 D32 1 0.17458 0.17370 0.17338 -0.17215 0.16474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-1.36527050D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05512 0.38544 0.00402 0.25389 0.30153 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 -0.00001 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.008951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927842 6.677454 2 9 0 -2.006630 10.812456 2.835603 3 9 0 2.412506 9.468887 0.000284 4 8 0 1.072987 8.393386 4.471683 5 7 0 1.117139 11.170044 5.084232 6 7 0 2.152190 10.906923 5.913888 7 7 0 2.698837 12.551829 4.461761 8 7 0 -0.511454 7.358167 6.486297 9 7 0 3.789869 4.281594 11.978329 10 6 0 3.071496 11.760079 5.502111 11 6 0 1.463192 12.146025 4.227235 12 6 0 -0.104857 10.396216 5.145466 13 6 0 -0.064431 9.169046 4.193657 14 6 0 -1.365225 8.319590 4.372327 15 6 0 -1.373930 7.104411 3.433669 16 6 0 -1.499472 7.859418 5.800513 17 6 0 -2.209288 7.235681 8.040666 18 6 0 -0.890998 7.007039 7.765396 19 6 0 2.997847 4.743950 11.268244 20 6 0 0.109623 6.428804 8.681398 21 6 0 -0.108406 6.398276 10.064241 22 6 0 0.832827 5.843376 10.916330 23 6 0 2.017468 5.315895 10.389505 24 6 0 2.251189 5.348614 9.010399 25 6 0 1.300486 5.902343 8.167269 26 6 0 0.062704 9.652300 2.751562 27 6 0 1.188246 9.325194 1.997438 28 6 0 1.313652 9.799304 0.701846 29 6 0 0.353468 10.599927 0.105928 30 6 0 -0.775090 10.932403 0.846881 31 6 0 -0.898896 10.457703 2.141353 32 1 0 4.042816 11.817520 5.972706 33 1 0 0.793171 12.525537 3.469296 34 1 0 0.904147 7.946036 5.320583 35 1 0 -2.219752 8.957265 4.136011 36 1 0 -2.757814 7.022088 8.945887 37 1 0 -1.011547 6.825406 10.485911 38 1 0 0.658257 5.825223 11.985886 39 1 0 3.169844 4.940052 8.605226 40 1 0 1.475249 5.923967 7.098105 41 1 0 1.961440 8.705064 2.430502 42 1 0 0.486040 10.953365 -0.909328 43 1 0 -1.558319 11.555716 0.432446 44 1 0 -0.946316 11.045115 4.900998 45 1 0 -0.210030 10.061566 6.177807 46 1 0 -0.494883 6.482310 3.614809 47 1 0 -2.270648 6.503220 3.600048 48 1 0 -1.365152 7.426835 2.390101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904444 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.471997 3.865505 5.515291 2.843764 0.000000 6 N 5.994168 5.174992 6.091503 3.092330 1.352365 7 N 7.660716 5.273635 5.430588 4.464990 2.190564 8 N 2.553176 5.243589 7.421122 2.764200 4.375900 9 N 9.348825 12.642823 13.125497 8.979866 10.105582 10 C 7.269424 5.813400 5.996159 4.048511 2.083813 11 C 6.607081 3.969220 5.092678 3.780782 1.344149 12 C 4.096428 3.020838 5.802582 2.419221 1.447699 13 C 4.035572 2.883964 4.879498 1.404517 2.488618 14 C 2.848938 2.997883 5.891256 2.441351 3.846300 15 C 3.717700 3.808883 5.631694 2.954037 5.045706 16 C 1.733227 4.215250 7.178901 2.944224 4.280182 17 C 1.717993 6.318787 9.539179 4.985103 5.940103 18 C 2.539595 6.326823 8.790381 4.077712 5.343393 19 C 8.191564 11.531738 12.232521 7.950893 9.114479 20 C 3.986055 7.607119 9.481937 4.744403 6.036062 21 C 4.704282 8.679945 10.819745 6.054160 7.005156 22 C 6.078598 9.902142 11.610331 6.934962 7.903644 23 C 6.760585 10.171872 11.195504 6.736736 7.951577 24 C 6.292508 9.279585 9.908827 5.590951 7.112658 25 C 4.975486 7.966987 8.980894 4.462556 6.106341 26 C 5.265281 2.373851 3.622808 2.358888 2.976026 27 C 6.429404 3.622389 2.346931 2.646402 3.596780 28 C 7.599787 4.074760 1.344933 4.030657 4.595961 29 C 7.843677 3.614742 2.351606 4.944326 5.068703 30 C 6.923995 2.342241 3.608237 4.795956 4.646736 31 C 5.600118 1.354588 4.065380 3.685128 3.637632 32 H 8.070176 6.888204 6.621465 4.774688 3.125411 33 H 6.765021 3.342917 4.898918 4.261191 2.133151 34 H 4.126561 4.781643 5.735835 0.974300 3.239668 35 H 2.848934 2.275569 6.230875 3.357494 4.114651 36 H 2.453864 7.229574 10.618043 6.047644 6.865360 37 H 4.432326 8.684121 11.342861 6.555515 7.251573 38 H 6.777277 10.756476 12.649440 7.951773 8.741310 39 H 7.114968 9.724689 9.753407 5.780009 7.444716 40 H 4.914970 7.361367 7.988990 3.627387 5.630741 41 H 6.571628 4.511184 2.587053 2.247869 3.719039 42 H 8.877847 4.500863 2.596602 5.987761 6.030589 43 H 7.363400 2.555109 4.506558 5.765374 5.380142 44 H 4.130587 2.333292 6.146802 3.360590 2.075338 45 H 3.542156 3.868066 6.737265 2.709209 2.045973 46 H 4.208268 4.652172 5.517004 2.616230 5.170364 47 H 3.467224 4.384472 6.609494 3.938574 5.954758 48 H 4.613243 3.474535 4.914458 3.348391 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473961 6.432639 0.000000 9 N 9.129864 11.228799 7.624244 0.000000 10 C 1.320060 1.359439 5.760467 9.918930 0.000000 11 C 2.203381 1.321551 5.650325 11.284598 2.088279 12 C 2.438351 3.602058 3.345578 9.962203 3.475131 13 C 3.300427 4.376157 2.955556 9.967142 4.273118 14 C 4.630649 5.868258 2.474293 10.036516 5.726942 15 C 5.748400 6.878864 3.182262 10.375178 6.761324 16 C 4.757602 6.437141 1.302970 8.885008 6.016473 17 C 6.084711 8.072155 2.305148 7.760265 7.402778 18 C 5.281872 7.385500 1.379651 6.862024 6.589021 19 C 8.207710 10.362461 6.482001 1.159868 9.081837 20 C 5.646659 7.874060 2.463315 5.387436 6.877722 21 C 6.531740 8.782632 3.726328 4.831214 7.724877 22 C 7.239106 9.494567 4.871024 3.508718 8.326630 23 C 7.163023 9.378761 5.079504 2.595292 8.156292 24 C 6.363410 8.530933 4.247540 3.509227 7.354446 25 C 5.554183 7.739628 2.868487 4.831980 6.674774 26 C 3.992535 4.275657 4.420515 11.307938 4.589235 27 C 4.332393 4.331968 5.187295 11.481486 4.664550 28 C 5.394010 4.861285 6.538351 12.795930 5.475144 29 C 6.087861 5.318267 7.208759 13.881069 6.152433 30 C 5.851852 5.268592 6.681892 13.747045 6.095280 31 C 4.872673 4.765851 5.351240 12.525770 5.362359 32 H 2.099312 2.151382 6.394605 9.639588 1.080843 33 H 3.231543 2.148776 6.124218 12.220737 3.147861 34 H 3.267487 5.017152 1.925722 8.129028 4.390589 35 H 5.106456 6.100780 3.316510 10.930663 6.141604 36 H 6.956516 8.969976 3.347934 7.718689 8.263716 37 H 6.897203 9.102157 4.065813 5.634882 8.115448 38 H 8.057585 10.296779 5.827831 3.491396 9.115129 39 H 6.624385 8.679246 4.887648 3.492251 7.493448 40 H 5.166282 7.237129 2.525516 5.645479 6.257427 41 H 4.125354 4.412184 4.937491 10.680414 4.472150 42 H 7.023851 6.024961 8.283460 14.883531 6.960024 43 H 6.650940 5.945670 7.440729 14.656854 6.868658 44 H 3.262788 3.968659 4.036814 10.874984 4.124963 45 H 2.522769 4.196157 2.737588 9.113359 3.756317 46 H 5.645348 6.910589 3.002140 9.651462 6.643479 47 H 6.656422 7.875532 3.486564 10.576440 7.732458 48 H 6.074519 6.861001 4.184774 11.331412 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760525 2.549244 1.563830 0.000000 15 C 5.839253 3.921323 2.560291 1.535518 0.000000 16 C 5.443122 2.968060 2.521201 1.506484 2.487518 17 C 7.220862 4.774913 4.810176 3.917143 4.683960 18 C 6.668580 4.355292 4.256149 3.668868 4.359652 19 C 10.330619 8.891754 8.888689 8.909279 9.277110 20 C 7.372811 5.318757 5.261088 4.931363 5.495092 21 C 8.341294 6.338602 6.491753 6.137501 6.787095 22 C 9.212206 7.410160 7.553773 7.333965 7.902544 23 C 9.215827 7.603543 7.587464 7.528029 7.942546 24 C 8.348916 6.779893 6.569536 6.589147 6.879261 25 C 7.384708 5.594745 5.322023 5.229787 5.568162 26 C 3.218328 2.512422 1.526216 2.538105 3.003486 27 C 3.606199 3.567813 2.533172 3.629263 3.682307 28 C 4.237668 4.702577 3.806453 4.778950 4.684912 29 C 4.539502 5.064436 4.351045 5.133810 5.126051 30 C 4.231971 4.383440 3.849075 4.427621 4.658713 31 C 3.575023 3.107889 2.562991 3.125098 3.624956 32 H 3.131940 4.461796 5.200856 6.636537 7.615854 33 H 1.080476 2.854822 3.539238 4.812912 5.838339 34 H 4.375825 2.655586 1.924541 2.487726 3.075453 35 H 4.872431 2.749974 2.166468 1.092105 2.154477 36 H 8.144772 5.732898 5.869193 4.953813 5.683877 37 H 8.579297 6.487921 6.781013 6.303458 7.067056 38 H 10.039777 8.262424 8.510127 8.263330 8.882934 39 H 8.602646 7.243158 6.914251 7.064387 7.216324 40 H 6.852448 5.129380 4.619195 4.608380 4.789505 41 H 3.913657 3.807967 2.725463 3.871172 3.833161 42 H 5.362979 6.109019 5.433900 6.185453 6.093895 43 H 4.886554 5.066513 4.698362 5.102202 5.371727 44 H 2.733439 1.090361 2.190363 2.807751 4.226708 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023851 4.220627 2.781888 2.169545 1.092036 47 H 6.795305 4.715335 3.510896 2.171498 1.092344 48 H 5.800460 4.242358 2.824887 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939358 3.764803 2.453768 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243126 5.748520 10.258695 6.749525 27 C 4.882182 7.240850 6.554879 10.498109 7.363955 28 C 6.137852 8.534726 7.908916 11.833929 8.745468 29 C 6.585748 8.991437 8.551315 12.879538 9.539205 30 C 5.874218 8.214209 7.955361 12.693967 9.079911 31 C 4.527828 6.848390 6.598257 11.451275 7.747344 32 H 6.812722 8.022376 7.120181 8.897756 7.200367 33 H 5.697670 7.608860 7.193518 11.235536 8.050056 34 H 2.452595 4.194870 3.175117 7.071888 3.772048 35 H 2.120056 4.267352 4.329134 9.790000 5.699092 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822884 2.753567 2.729235 4.584730 2.161153 38 H 6.859489 5.077102 4.648593 2.675414 3.403666 39 H 6.179938 5.875688 4.633378 2.675762 3.403989 40 H 3.778714 4.023038 2.686531 4.593561 2.150956 41 H 4.904080 7.143389 6.283374 9.740136 6.905382 42 H 7.650930 10.059243 9.629151 13.898175 10.611097 43 H 6.517838 8.773339 8.654936 13.585776 9.854566 44 H 3.356155 5.095528 4.951151 9.787897 6.059436 45 H 2.579626 3.931018 3.509172 8.029947 4.423473 46 H 2.771809 4.805722 4.202335 8.590467 5.102805 47 H 2.697411 4.501039 4.416717 9.468542 5.611715 48 H 3.440360 5.716467 5.412471 10.249636 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005824 9.042369 8.997982 7.904696 6.702549 27 C 8.678794 9.581024 9.337499 8.131707 7.056580 28 C 10.061992 10.964317 10.697993 9.472047 8.421343 29 C 10.818281 11.820295 11.680833 10.510340 9.378132 30 C 10.293809 11.396377 11.419511 10.343118 9.121272 31 C 8.937336 10.064348 10.147679 9.121931 7.867671 32 H 7.958738 8.392487 8.116728 7.367785 6.879375 33 H 9.047069 10.005556 10.068124 9.183565 8.136031 34 H 5.091475 5.978181 5.818170 4.709126 3.526668 35 H 6.793388 8.061469 8.385690 7.534676 6.162440 36 H 2.942655 4.262008 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238902 9.026201 8.650743 7.392210 6.418926 42 H 11.896277 12.887142 12.719669 11.529526 10.419249 43 H 11.021475 12.176216 12.282697 11.252633 9.998043 44 H 6.996734 8.149090 8.469457 7.717600 6.493439 45 H 5.341759 6.429174 6.724696 6.024375 4.851675 46 H 6.461548 7.448709 7.319081 6.159430 4.927941 47 H 6.817044 7.974644 8.117537 7.145070 5.828684 48 H 7.844091 8.946231 8.938045 7.824658 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559247 5.492086 6.269250 7.036541 7.090115 33 H 3.050281 3.544664 3.919442 3.900457 3.445951 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758510 4.040212 4.998746 5.055825 4.099584 36 H 7.296780 8.316047 9.604893 10.031245 9.209541 37 H 8.304547 9.118235 10.487066 11.128986 10.480183 38 H 10.013687 10.597159 11.981336 12.807189 12.337552 39 H 8.131727 8.174293 9.461564 10.592650 10.567058 40 H 5.898151 6.137387 7.480406 8.486079 8.320232 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928730 4.988019 4.059296 45 H 3.461363 4.469105 5.690038 6.121689 5.431061 46 H 3.332406 3.678423 4.770597 5.476012 5.248168 47 H 4.010133 4.742978 5.666652 5.989813 5.425337 48 H 2.668730 3.205899 3.956615 4.270786 3.875398 31 32 33 34 35 31 C 0.000000 32 H 6.399131 0.000000 33 H 2.983699 4.162756 0.000000 34 H 4.434742 5.026419 4.940790 0.000000 35 H 2.823939 7.125606 4.717496 3.490636 0.000000 36 H 7.846063 8.836546 8.537593 5.235119 5.212420 37 H 9.101534 8.416460 9.218534 5.621949 6.806307 38 H 10.990879 9.138993 10.837191 6.998898 8.928222 39 H 9.422355 7.415646 9.463928 4.995819 8.072152 40 H 7.124655 6.526322 7.564007 2.752182 5.623872 41 H 3.367027 5.154291 4.127948 3.169631 4.522691 42 H 3.386795 7.794858 4.662447 6.930414 6.063099 43 H 2.135611 7.882622 3.961378 6.556478 4.572290 44 H 2.821868 5.161066 2.695780 3.633808 2.562413 45 H 4.113930 4.605663 3.796524 2.540017 3.070406 46 H 4.258878 7.390186 6.180683 2.647536 3.061409 47 H 4.432542 8.586682 6.758134 3.888609 2.512406 48 H 3.076594 7.833216 5.640902 3.742594 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291904 4.957376 4.303540 0.000000 40 H 4.747525 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789846 10.064648 7.332311 5.455035 42 H 11.095169 12.212055 13.878546 11.571062 9.507490 43 H 9.719632 11.124160 13.085630 11.528958 9.238514 44 H 5.985600 7.000104 8.945254 8.242323 6.075970 45 H 4.836517 5.447469 7.241154 6.598925 4.561451 46 H 5.816581 6.899036 8.475637 6.380678 4.040609 47 H 5.393009 7.007442 8.908447 7.556074 5.157876 48 H 6.714287 8.125816 9.936721 8.085670 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475962 5.984977 4.539076 0.000000 45 H 4.538465 7.176858 6.087654 1.771928 0.000000 46 H 3.518059 6.435864 6.082579 4.762065 4.411481 47 H 4.911875 6.909239 6.005733 4.906642 4.853124 48 H 3.563946 5.171997 4.573552 4.424023 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318999 0.0729720 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733169237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308604744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000007 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3645 3466. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3645 3466. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000001802 0.000001244 2 9 0.000000388 0.000001844 0.000001372 3 9 -0.000001628 -0.000000581 -0.000000638 4 8 -0.000000452 -0.000000491 -0.000000370 5 7 0.000001812 -0.000000764 0.000000037 6 7 0.000001516 -0.000001321 -0.000000176 7 7 0.000002398 -0.000001528 -0.000000626 8 7 -0.000000205 0.000000233 0.000000518 9 7 0.000000079 -0.000003205 -0.000001837 10 6 0.000001907 -0.000001451 -0.000000829 11 6 0.000001853 -0.000000101 0.000000422 12 6 0.000000722 0.000000505 0.000000280 13 6 -0.000000081 0.000000139 0.000000435 14 6 -0.000000425 0.000001151 0.000000501 15 6 -0.000001598 0.000001522 0.000000483 16 6 -0.000000452 0.000001238 0.000000647 17 6 0.000000222 0.000001413 0.000000931 18 6 -0.000000094 0.000000371 0.000000182 19 6 -0.000000359 -0.000002305 -0.000001782 20 6 0.000000000 -0.000000339 -0.000000265 21 6 0.000000508 -0.000000389 -0.000000073 22 6 0.000000646 -0.000001036 -0.000000539 23 6 -0.000000159 -0.000001816 -0.000001160 24 6 -0.000000450 -0.000001739 -0.000001031 25 6 -0.000000704 -0.000000845 -0.000000755 26 6 -0.000000422 0.000000403 0.000000385 27 6 -0.000000668 -0.000000010 -0.000000303 28 6 -0.000001023 0.000000026 -0.000000302 29 6 -0.000000809 0.000000653 0.000000302 30 6 -0.000000367 0.000001427 0.000000772 31 6 -0.000000226 0.000001273 0.000000589 32 1 0.000002261 -0.000002456 -0.000001038 33 1 0.000001743 -0.000000044 0.000000318 34 1 -0.000000468 -0.000000258 -0.000000418 35 1 -0.000000244 0.000001875 0.000001002 36 1 0.000000438 0.000001523 0.000000968 37 1 0.000000988 0.000000128 0.000000298 38 1 0.000000877 -0.000001193 -0.000000548 39 1 -0.000001029 -0.000002239 -0.000001621 40 1 -0.000001003 -0.000000996 -0.000000813 41 1 -0.000001141 -0.000000608 -0.000000667 42 1 -0.000001022 0.000000804 0.000000254 43 1 -0.000000075 0.000001872 0.000001184 44 1 0.000001348 0.000000967 0.000000922 45 1 0.000001332 0.000000265 0.000000359 46 1 -0.000002041 0.000000809 0.000000051 47 1 -0.000002055 0.000001924 0.000000804 48 1 -0.000001947 0.000001548 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000385 RMS 0.000000091 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= 4.91D-11 DEPred=-2.01D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00070 0.00188 0.00338 0.00549 0.00841 Eigenvalues --- 0.00891 0.01067 0.01249 0.01452 0.01616 Eigenvalues --- 0.01709 0.01773 0.01872 0.01897 0.02006 Eigenvalues --- 0.02078 0.02120 0.02160 0.02185 0.02225 Eigenvalues --- 0.02247 0.02255 0.02318 0.02414 0.02490 Eigenvalues --- 0.02598 0.02660 0.02783 0.02897 0.03101 Eigenvalues --- 0.03286 0.03527 0.04434 0.04622 0.04658 Eigenvalues --- 0.04936 0.05089 0.05243 0.05319 0.05487 Eigenvalues --- 0.05856 0.06028 0.06443 0.07375 0.07935 Eigenvalues --- 0.08482 0.08692 0.08868 0.09286 0.10934 Eigenvalues --- 0.12231 0.12679 0.13316 0.13513 0.13845 Eigenvalues --- 0.14405 0.15135 0.15172 0.15231 0.15512 Eigenvalues --- 0.15812 0.15831 0.16011 0.16372 0.16736 Eigenvalues --- 0.17070 0.18388 0.18990 0.19936 0.20340 Eigenvalues --- 0.21151 0.21508 0.21837 0.22354 0.22491 Eigenvalues --- 0.22654 0.22897 0.23484 0.23980 0.24274 Eigenvalues --- 0.24526 0.25232 0.25707 0.26691 0.27519 Eigenvalues --- 0.28719 0.29482 0.30138 0.30488 0.31513 Eigenvalues --- 0.32304 0.33042 0.33560 0.33959 0.34232 Eigenvalues --- 0.34446 0.34564 0.35035 0.35105 0.35230 Eigenvalues --- 0.35437 0.35528 0.35607 0.35667 0.35850 Eigenvalues --- 0.36035 0.36162 0.36304 0.36982 0.37452 Eigenvalues --- 0.37573 0.37898 0.38441 0.39460 0.41257 Eigenvalues --- 0.42156 0.42836 0.43763 0.44537 0.44693 Eigenvalues --- 0.45026 0.46245 0.46645 0.47266 0.47886 Eigenvalues --- 0.48428 0.48836 0.49578 0.49993 0.51415 Eigenvalues --- 0.52200 0.52661 0.53619 0.54934 0.59790 Eigenvalues --- 0.61180 0.64044 1.28566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-4.59660001D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08612 0.02913 0.26472 0.00184 0.61819 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10259 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 -0.00001 -0.00001 3.14185 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26510 0.00000 0.00000 0.00001 0.00001 1.26512 D6 -0.84828 0.00000 0.00000 0.00001 0.00001 -0.84827 D7 -2.94935 0.00000 0.00000 0.00001 0.00001 -2.94934 D8 0.00506 0.00000 0.00000 0.00000 -0.00001 0.00505 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00606 0.00000 0.00000 0.00001 0.00001 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06782 0.00000 0.00000 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0.00001 2.04351 D51 -1.06624 0.00000 0.00000 0.00001 0.00001 -1.06623 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13099 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00713 0.00000 0.00000 0.00000 0.00000 1.00713 D55 3.10357 0.00000 0.00000 0.00000 0.00000 3.10357 D56 -1.08915 0.00000 0.00000 0.00000 0.00000 -1.08915 D57 -1.13146 0.00000 0.00000 0.00000 0.00000 -1.13146 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05545 0.00000 0.00000 0.00000 0.00000 3.05545 D60 3.08510 0.00000 0.00000 0.00000 -0.00001 3.08509 D61 -1.10164 0.00000 0.00000 0.00000 -0.00001 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 -0.00001 0.98882 D63 2.36969 0.00000 0.00000 -0.00001 -0.00001 2.36968 D64 -0.78752 0.00000 0.00000 -0.00001 -0.00001 -0.78753 D65 -1.76453 0.00000 0.00000 -0.00001 -0.00001 -1.76454 D66 1.36144 0.00000 0.00000 -0.00001 -0.00001 1.36143 D67 0.30966 0.00000 0.00000 -0.00001 0.00000 0.30966 D68 -2.84755 0.00000 0.00000 -0.00001 0.00000 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 0.00001 0.00001 2.83194 D74 -0.30743 0.00000 0.00000 0.00001 0.00001 -0.30743 D75 -0.32084 0.00000 0.00000 0.00001 0.00001 -0.32084 D76 2.82298 0.00000 0.00000 0.00001 0.00001 2.82299 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00001 0.00001 -0.01117 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11191 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13628 D82 -0.00122 0.00000 0.00000 -0.00001 -0.00001 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00750 D84 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 -0.00001 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00001 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.365519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927852 6.677454 2 9 0 -2.006625 10.812465 2.835608 3 9 0 2.412495 9.468882 0.000272 4 8 0 1.072992 8.393394 4.471681 5 7 0 1.117141 11.170047 5.084232 6 7 0 2.152188 10.906923 5.913891 7 7 0 2.698842 12.551832 4.461768 8 7 0 -0.511449 7.358169 6.486298 9 7 0 3.789864 4.281598 11.978342 10 6 0 3.071496 11.760079 5.502119 11 6 0 1.463196 12.146034 4.227241 12 6 0 -0.104859 10.396222 5.145461 13 6 0 -0.064429 9.169049 4.193654 14 6 0 -1.365219 8.319590 4.372327 15 6 0 -1.373920 7.104408 3.433673 16 6 0 -1.499467 7.859422 5.800513 17 6 0 -2.209285 7.235689 8.040666 18 6 0 -0.890995 7.007042 7.765397 19 6 0 2.997841 4.743946 11.268252 20 6 0 0.109623 6.428802 8.681400 21 6 0 -0.108409 6.398266 10.064242 22 6 0 0.832824 5.843367 10.916333 23 6 0 2.017466 5.315890 10.389508 24 6 0 2.251191 5.348612 9.010403 25 6 0 1.300488 5.902343 8.167272 26 6 0 0.062701 9.652299 2.751556 27 6 0 1.188240 9.325191 1.997428 28 6 0 1.313642 9.799298 0.701835 29 6 0 0.353455 10.599921 0.105920 30 6 0 -0.775099 10.932402 0.846878 31 6 0 -0.898899 10.457704 2.141350 32 1 0 4.042815 11.817516 5.972716 33 1 0 0.793175 12.525549 3.469304 34 1 0 0.904150 7.946036 5.320576 35 1 0 -2.219746 8.957264 4.136006 36 1 0 -2.757812 7.022097 8.945886 37 1 0 -1.011553 6.825391 10.485911 38 1 0 0.658251 5.825205 11.985887 39 1 0 3.169847 4.940051 8.605233 40 1 0 1.475251 5.923966 7.098108 41 1 0 1.961434 8.705060 2.430489 42 1 0 0.486026 10.953361 -0.909336 43 1 0 -1.558324 11.555719 0.432447 44 1 0 -0.946313 11.045125 4.900987 45 1 0 -0.210039 10.061573 6.177800 46 1 0 -0.494870 6.482311 3.614813 47 1 0 -2.270635 6.503214 3.600053 48 1 0 -1.365145 7.426830 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649053 4.244135 4.790036 0.000000 5 N 5.471990 3.865500 5.515302 2.843760 0.000000 6 N 5.994155 5.174986 6.091520 3.092324 1.352365 7 N 7.660708 5.273633 5.430610 4.464986 2.190564 8 N 2.553176 5.243591 7.421125 2.764205 4.375900 9 N 9.348826 12.642828 13.125518 8.979879 10.105588 10 C 7.269412 5.813395 5.996181 4.048504 2.083811 11 C 6.607076 3.969220 5.092699 3.780783 1.344150 12 C 4.096422 3.020826 5.802586 2.419222 1.447700 13 C 4.035568 2.883961 4.879499 1.404516 2.488620 14 C 2.848935 2.997888 5.891253 2.441350 3.846300 15 C 3.717700 3.808895 5.631689 2.954034 5.045706 16 C 1.733225 4.215250 7.178900 2.944225 4.280178 17 C 1.717993 6.318783 9.539179 4.985106 5.940100 18 C 2.539595 6.326823 8.790386 4.077718 5.343394 19 C 8.191565 11.531743 12.232540 7.950906 9.114489 20 C 3.986056 7.607121 9.481946 4.744411 6.036067 21 C 4.704284 8.679949 10.819757 6.054171 7.005167 22 C 6.078601 9.902147 11.610345 6.934973 7.903654 23 C 6.760586 10.171876 11.195518 6.736746 7.951584 24 C 6.292510 9.279590 9.908841 5.590962 7.112664 25 C 4.975488 7.966990 8.980905 4.462565 6.106345 26 C 5.265276 2.373849 3.622808 2.358889 2.976034 27 C 6.429400 3.622388 2.346930 2.646404 3.596792 28 C 7.599782 4.074760 1.344933 4.030659 4.595973 29 C 7.843669 3.614741 2.351607 4.944326 5.068713 30 C 6.923988 2.342241 3.608238 4.795956 4.646743 31 C 5.600112 1.354587 4.065380 3.685128 3.637638 32 H 8.070162 6.888200 6.621489 4.774680 3.125410 33 H 6.765017 3.342919 4.898938 4.261192 2.133151 34 H 4.126560 4.781640 5.735835 0.974299 3.239671 35 H 2.848934 2.275571 6.230867 3.357492 4.114651 36 H 2.453863 7.229569 10.618043 6.047646 6.865356 37 H 4.432328 8.684127 11.342874 6.555527 7.251586 38 H 6.777281 10.756483 12.649456 7.951786 8.741325 39 H 7.114972 9.724694 9.753423 5.780020 7.444723 40 H 4.914971 7.361371 7.989001 3.627397 5.630745 41 H 6.571625 4.511183 2.587052 2.247872 3.719051 42 H 8.877840 4.500863 2.596603 5.987762 6.030598 43 H 7.363393 2.555110 4.506558 5.765374 5.380146 44 H 4.130589 2.333277 6.146799 3.360591 2.075337 45 H 3.542142 3.868049 6.737271 2.709212 2.045974 46 H 4.208271 4.652182 5.517000 2.616228 5.170361 47 H 3.467227 4.384487 6.609487 3.938572 5.954758 48 H 4.613242 3.474550 4.914452 3.348390 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473955 6.432638 0.000000 9 N 9.129867 11.228802 7.624246 0.000000 10 C 1.320059 1.359439 5.760461 9.918931 0.000000 11 C 2.203383 1.321551 5.650329 11.284605 2.088278 12 C 2.438352 3.602059 3.345584 9.962217 3.475131 13 C 3.300426 4.376160 2.955559 9.967152 4.273118 14 C 4.630645 5.868259 2.474294 10.036520 5.726939 15 C 5.748395 6.878866 3.182259 10.375177 6.761320 16 C 4.757594 6.437138 1.302972 8.885011 6.016466 17 C 6.084701 8.072150 2.305148 7.760266 7.402768 18 C 5.281866 7.385499 1.379652 6.862025 6.589015 19 C 8.207716 10.362467 6.482003 1.159868 9.081841 20 C 5.646658 7.874062 2.463316 5.387437 6.877720 21 C 6.531746 8.782639 3.726330 4.831211 7.724882 22 C 7.239112 9.494574 4.871027 3.508713 8.326634 23 C 7.163026 9.378765 5.079505 2.595293 8.156293 24 C 6.363412 8.530936 4.247541 3.509230 7.354445 25 C 5.554182 7.739630 2.868487 4.831983 6.674772 26 C 3.992544 4.275670 4.420518 11.307951 4.589246 27 C 4.332408 4.331987 5.187299 11.481503 4.664568 28 C 5.394027 4.861309 6.538355 12.795948 5.475166 29 C 6.087875 5.318290 7.208762 13.881085 6.152453 30 C 5.851862 5.268610 6.681894 13.747056 6.095294 31 C 4.872679 4.765864 5.351244 12.525781 5.362368 32 H 2.099312 2.151383 6.394597 9.639584 1.080843 33 H 3.231544 2.148777 6.124223 12.220744 3.147861 34 H 3.267488 5.017153 1.925725 8.129041 4.390588 35 H 5.106453 6.100782 3.316513 10.930668 6.141602 36 H 6.956506 8.969970 3.347934 7.718691 8.263706 37 H 6.897212 9.102168 4.065816 5.634877 8.115455 38 H 8.057595 10.296791 5.827835 3.491387 9.115137 39 H 6.624388 8.679249 4.887650 3.492255 7.493448 40 H 5.166282 7.237131 2.525515 5.645484 6.257426 41 H 4.125370 4.412201 4.937495 10.680434 4.472167 42 H 7.023865 6.024983 8.283463 14.883548 6.960043 43 H 6.650946 5.945682 7.440732 14.656864 6.868666 44 H 3.262788 3.968656 4.036825 10.874999 4.124961 45 H 2.522772 4.196158 2.737593 9.113376 3.756319 46 H 5.645340 6.910587 3.002137 9.651461 6.643472 47 H 6.656415 7.875534 3.486559 10.576433 7.732453 48 H 6.074517 6.861007 4.184772 11.331412 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346223 1.553552 0.000000 14 C 4.760531 2.549244 1.563829 0.000000 15 C 5.839261 3.921323 2.560289 1.535518 0.000000 16 C 5.443124 2.968060 2.521200 1.506483 2.487517 17 C 7.220860 4.774913 4.810176 3.917142 4.683957 18 C 6.668583 4.355298 4.256152 3.668868 4.359648 19 C 10.330629 8.891769 8.888699 8.909282 9.277107 20 C 7.372818 5.318768 5.261094 4.931364 5.495087 21 C 8.341305 6.338618 6.491762 6.137504 6.787091 22 C 9.212216 7.410176 7.553782 7.333968 7.902540 23 C 9.215836 7.603557 7.587472 7.528031 7.942540 24 C 8.348924 6.779906 6.569544 6.589149 6.879257 25 C 7.384714 5.594756 5.322030 5.229788 5.568157 26 C 3.218345 2.512425 1.526218 2.538103 3.003483 27 C 3.606220 3.567818 2.533174 3.629260 3.682300 28 C 4.237691 4.702581 3.806454 4.778948 4.684907 29 C 4.539524 5.064436 4.351045 5.133808 5.126049 30 C 4.231988 4.383437 3.849075 4.427620 4.658715 31 C 3.575038 3.107887 2.562991 3.125099 3.624960 32 H 3.131939 4.461796 5.200855 6.636533 7.615848 33 H 1.080476 2.854820 3.539245 4.812921 5.838350 34 H 4.375831 2.655593 1.924540 2.487720 3.075441 35 H 4.872437 2.749972 2.166464 1.092104 2.154477 36 H 8.144768 5.732898 5.869192 4.953811 5.683874 37 H 8.579311 6.487938 6.781023 6.303461 7.067052 38 H 10.039792 8.262444 8.510138 8.263334 8.882930 39 H 8.602655 7.243171 6.914260 7.064390 7.216321 40 H 6.852456 5.129391 4.619202 4.608380 4.789500 41 H 3.913676 3.807974 2.725465 3.871169 3.833152 42 H 5.362998 6.109019 5.433901 6.185452 6.093895 43 H 4.886565 5.066507 4.698361 5.102203 5.371735 44 H 2.733435 1.090360 2.190365 2.807758 4.226713 45 H 3.308983 1.090310 2.180512 2.762006 4.198771 46 H 6.023857 4.220627 2.781887 2.169546 1.092037 47 H 6.795313 4.715335 3.510895 2.171498 1.092344 48 H 5.800471 4.242358 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734865 6.613642 5.702161 0.000000 20 C 3.596576 2.537508 1.474673 4.227569 0.000000 21 C 4.716928 3.034768 2.503545 3.719571 1.400258 22 C 5.972912 4.411627 3.775458 2.453543 2.420883 23 C 6.316427 5.202703 4.266744 1.435425 2.792145 24 C 5.538501 4.939362 3.764806 2.453770 2.421025 25 C 4.155894 3.756641 2.486858 3.720077 1.399873 26 C 3.866641 6.243125 5.748524 10.258708 6.749533 27 C 4.882181 7.240851 6.554883 10.498125 7.363964 28 C 6.137851 8.534726 7.908921 11.833946 8.745477 29 C 6.585745 8.991434 8.551317 12.879553 9.539211 30 C 5.874216 8.214205 7.955362 12.693979 9.079916 31 C 4.527827 6.848388 6.598260 11.451286 7.747349 32 H 6.812712 8.022364 7.120172 8.897756 7.200362 33 H 5.697673 7.608859 7.193522 11.235546 8.050063 34 H 2.452593 4.194873 3.175123 7.071901 3.772057 35 H 2.120057 4.267353 4.329137 9.790005 5.699096 36 H 3.489687 1.079781 2.208797 6.611422 2.940092 37 H 4.822887 2.753567 2.729236 4.584726 2.161153 38 H 6.859493 5.077106 4.648595 2.675407 3.403668 39 H 6.179942 5.875692 4.633381 2.675764 3.403990 40 H 3.778716 4.023039 2.686531 4.593564 2.150956 41 H 4.904080 7.143391 6.283380 9.740155 6.905392 42 H 7.650928 10.059240 9.629154 13.898190 10.611104 43 H 6.517838 8.773335 8.654938 13.585786 9.854571 44 H 3.356162 5.095536 4.951163 9.787914 6.059452 45 H 2.579620 3.931015 3.509177 8.029966 4.423486 46 H 2.771810 4.805722 4.202333 8.590464 5.102801 47 H 2.697410 4.501036 4.416711 9.468534 5.611706 48 H 3.440358 5.716463 5.412468 10.249635 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399698 0.000000 24 C 2.789276 2.426749 1.399152 0.000000 25 C 2.414421 2.789180 2.407555 1.386119 0.000000 26 C 8.005835 9.042380 8.997993 7.904707 6.702557 27 C 8.678806 9.581037 9.337511 8.131720 7.056590 28 C 10.062003 10.964330 10.698006 9.472060 8.421353 29 C 10.818290 11.820306 11.680844 10.510351 9.378140 30 C 10.293817 11.396386 11.419519 10.343127 9.121278 31 C 8.937344 10.064357 10.147687 9.121939 7.867678 32 H 7.958739 8.392487 8.116726 7.367780 6.879368 33 H 9.047080 10.005566 10.068133 9.183573 8.136039 34 H 5.091487 5.978194 5.818180 4.709136 3.526677 35 H 6.793394 8.061475 8.385694 7.534680 6.162443 36 H 2.942656 4.262011 5.272426 5.281555 4.281342 37 H 1.084393 2.133392 3.385682 3.873434 3.402005 38 H 2.146832 1.083860 2.157613 3.408534 3.873015 39 H 3.873250 3.408642 2.157053 1.083982 2.147631 40 H 3.395717 3.872731 3.390733 2.142426 1.083568 41 H 8.238916 9.026216 8.650757 7.392224 6.418937 42 H 11.896287 12.887154 12.719680 11.529538 10.419258 43 H 11.021482 12.176224 12.282704 11.252641 9.998049 44 H 6.996755 8.149110 8.469473 7.717615 6.493453 45 H 5.341777 6.429193 6.724714 6.024392 4.851689 46 H 6.461544 7.448705 7.319075 6.159425 4.927936 47 H 6.817035 7.974635 8.117527 7.145061 5.828675 48 H 7.844088 8.946228 8.938042 7.824655 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825228 2.428911 1.384944 0.000000 30 C 2.443024 2.785963 2.380714 1.390394 0.000000 31 C 1.394884 2.378960 2.720485 2.394075 1.384313 32 H 5.559258 5.492104 6.269273 7.036563 7.090130 33 H 3.050298 3.544684 3.919466 3.900480 3.445971 34 H 3.196753 3.609166 4.993498 5.876989 5.634911 35 H 2.758503 4.040204 4.998738 5.055816 4.099577 36 H 7.296779 8.316047 9.604892 10.031242 9.209537 37 H 8.304558 9.118247 10.487078 11.128996 10.480191 38 H 10.013701 10.597174 11.981352 12.807203 12.337564 39 H 8.131739 8.174307 9.461579 10.592663 10.567068 40 H 5.898159 6.137397 7.480416 8.486087 8.320239 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908208 3.404896 2.147715 1.083161 2.162212 43 H 3.410132 3.868855 3.377244 2.162191 1.083384 44 H 2.752839 3.993137 4.928728 4.988013 4.059288 45 H 3.461364 4.469110 5.690042 6.121688 5.431055 46 H 3.332405 3.678418 4.770593 5.476011 5.248171 47 H 4.010130 4.742971 5.666646 5.989810 5.425339 48 H 2.668727 3.205891 3.956609 4.270783 3.875401 31 32 33 34 35 31 C 0.000000 32 H 6.399140 0.000000 33 H 2.983716 4.162757 0.000000 34 H 4.434742 5.026417 4.940795 0.000000 35 H 2.823934 7.125603 4.717503 3.490632 0.000000 36 H 7.846060 8.836533 8.537590 5.235122 5.212421 37 H 9.101543 8.416465 9.218548 5.621962 6.806314 38 H 10.990891 9.138999 10.837205 6.998912 8.928231 39 H 9.422365 7.415642 9.463938 4.995829 8.072157 40 H 7.124662 6.526317 7.564016 2.752189 5.623874 41 H 3.367027 5.154309 4.127965 3.169632 4.522683 42 H 3.386795 7.794880 4.662467 6.930413 6.063091 43 H 2.135610 7.882632 3.961391 6.556477 4.572286 44 H 2.821863 5.161065 2.695773 3.633815 2.562419 45 H 4.113924 4.605666 3.796520 2.540029 3.070398 46 H 4.258882 7.390176 6.180692 2.647522 3.061410 47 H 4.432546 8.586675 6.758146 3.888597 2.512409 48 H 3.076598 7.833215 5.640917 3.742584 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726907 2.457345 0.000000 39 H 6.291908 4.957375 4.303538 0.000000 40 H 4.747526 4.298136 4.956574 2.472078 0.000000 41 H 8.219127 8.789860 10.064665 7.332327 5.455046 42 H 11.095166 12.212065 13.878560 11.571076 9.507499 43 H 9.719627 11.124168 13.085641 11.528968 9.238521 44 H 5.985607 7.000127 8.945278 8.242338 6.075983 45 H 4.836514 5.447488 7.241176 6.598943 4.561465 46 H 5.816581 6.899033 8.475633 6.380674 4.040603 47 H 5.393005 7.007434 8.908439 7.556067 5.157866 48 H 6.714283 8.125814 9.936719 8.085669 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475964 5.984970 4.539066 0.000000 45 H 4.538475 7.176857 6.087645 1.771926 0.000000 46 H 3.518049 6.435866 6.082587 4.762070 4.411479 47 H 4.911865 6.909238 6.005741 4.906649 4.853118 48 H 3.563935 5.171997 4.573562 4.424026 4.756341 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724685022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300121094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000015 0.000000 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 7.99D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3671 3571. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2953 902. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 0.000001722 0.000001406 2 9 -0.000000340 0.000001783 0.000001251 3 9 -0.000001579 -0.000000715 -0.000000897 4 8 -0.000000480 -0.000000610 -0.000000528 5 7 0.000000335 -0.000000054 0.000000121 6 7 0.000001442 -0.000000928 -0.000001290 7 7 0.000002825 -0.000001026 0.000000566 8 7 -0.000001432 0.000000598 -0.000000100 9 7 -0.000000464 -0.000003359 -0.000002199 10 6 0.000003153 -0.000001430 -0.000000705 11 6 0.000001272 -0.000002407 0.000000379 12 6 0.000002094 0.000000237 0.000000032 13 6 -0.000000015 0.000001027 -0.000000220 14 6 -0.000000072 0.000001181 0.000000043 15 6 -0.000001434 0.000001159 0.000000510 16 6 0.000000709 0.000000682 0.000001689 17 6 0.000000558 0.000001260 0.000001166 18 6 0.000000253 0.000000391 -0.000000384 19 6 0.000000556 -0.000001958 -0.000001857 20 6 -0.000000154 -0.000000467 0.000000251 21 6 0.000000997 -0.000000232 -0.000000341 22 6 -0.000000130 -0.000001155 -0.000001028 23 6 0.000000073 -0.000002172 -0.000000230 24 6 -0.000000994 -0.000001503 -0.000001885 25 6 -0.000000299 -0.000001279 -0.000000359 26 6 0.000000347 0.000000267 0.000001144 27 6 -0.000000769 -0.000000285 -0.000000215 28 6 -0.000001817 0.000000624 -0.000000085 29 6 0.000000095 0.000000568 0.000000094 30 6 -0.000000150 0.000001727 -0.000000020 31 6 0.000000107 0.000001211 0.000001490 32 1 0.000001936 -0.000002383 -0.000001271 33 1 0.000001797 0.000000068 0.000000181 34 1 -0.000000333 -0.000000236 0.000000014 35 1 -0.000000651 0.000001742 0.000001221 36 1 0.000000274 0.000001523 0.000001130 37 1 0.000000588 0.000000443 0.000000494 38 1 0.000000754 -0.000000905 -0.000000561 39 1 -0.000001123 -0.000002200 -0.000001768 40 1 -0.000000792 -0.000000817 -0.000000853 41 1 -0.000001209 -0.000000560 -0.000000579 42 1 -0.000001180 0.000000682 0.000000369 43 1 -0.000000348 0.000001890 0.000001074 44 1 0.000000869 0.000001123 0.000000694 45 1 0.000001444 0.000000204 0.000000864 46 1 -0.000002439 0.000001165 -0.000000037 47 1 -0.000002175 0.000001853 0.000000916 48 1 -0.000001799 0.000001551 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003359 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001281 RMS 0.000000265 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 7.55D-11 DEPred=-1.37D-11 R=-5.53D+00 Trust test=-5.53D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00271 0.00414 0.00586 0.00800 Eigenvalues --- 0.00893 0.00927 0.01191 0.01534 0.01701 Eigenvalues --- 0.01774 0.01817 0.01910 0.01954 0.02057 Eigenvalues --- 0.02126 0.02147 0.02159 0.02178 0.02204 Eigenvalues --- 0.02239 0.02258 0.02337 0.02410 0.02425 Eigenvalues --- 0.02528 0.02638 0.02712 0.02752 0.03091 Eigenvalues --- 0.03339 0.03653 0.04216 0.04476 0.04911 Eigenvalues --- 0.05151 0.05302 0.05457 0.05568 0.05714 Eigenvalues --- 0.05835 0.05920 0.06687 0.06899 0.07647 Eigenvalues --- 0.07810 0.08273 0.08833 0.09135 0.11671 Eigenvalues --- 0.12004 0.13084 0.13370 0.13650 0.14329 Eigenvalues --- 0.14618 0.15108 0.15166 0.15339 0.15612 Eigenvalues --- 0.15854 0.15884 0.16030 0.16484 0.17153 Eigenvalues --- 0.17933 0.18238 0.19314 0.19730 0.20358 Eigenvalues --- 0.21190 0.21518 0.21818 0.22329 0.22397 Eigenvalues --- 0.22644 0.22683 0.23671 0.24049 0.24147 Eigenvalues --- 0.24635 0.24845 0.25914 0.26954 0.27372 Eigenvalues --- 0.29025 0.29310 0.29762 0.30101 0.30614 Eigenvalues --- 0.31461 0.32995 0.33376 0.33880 0.34244 Eigenvalues --- 0.34488 0.34662 0.35020 0.35188 0.35268 Eigenvalues --- 0.35464 0.35518 0.35605 0.35670 0.35799 Eigenvalues --- 0.35897 0.36141 0.36175 0.36782 0.37281 Eigenvalues --- 0.37739 0.37895 0.39111 0.39250 0.40800 Eigenvalues --- 0.41632 0.42797 0.43475 0.44172 0.44571 Eigenvalues --- 0.45227 0.45977 0.46226 0.47115 0.48016 Eigenvalues --- 0.48618 0.49078 0.49525 0.49785 0.51099 Eigenvalues --- 0.51363 0.52438 0.53902 0.55122 0.59816 Eigenvalues --- 0.60518 0.65515 1.27215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-3.62662144D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09941 0.36961 0.17579 0.35671 -0.00152 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 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0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.075370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927848 6.677457 2 9 0 -2.006632 10.812452 2.835601 3 9 0 2.412506 9.468887 0.000282 4 8 0 1.072989 8.393389 4.471684 5 7 0 1.117138 11.170049 5.084229 6 7 0 2.152188 10.906930 5.913886 7 7 0 2.698836 12.551835 4.461757 8 7 0 -0.511452 7.358168 6.486300 9 7 0 3.789863 4.281580 11.978330 10 6 0 3.071494 11.760086 5.502109 11 6 0 1.463191 12.146031 4.227231 12 6 0 -0.104858 10.396221 5.145463 13 6 0 -0.064429 9.169048 4.193657 14 6 0 -1.365222 8.319591 4.372329 15 6 0 -1.373926 7.104412 3.433672 16 6 0 -1.499469 7.859420 5.800515 17 6 0 -2.209286 7.235688 8.040670 18 6 0 -0.890996 7.007042 7.765399 19 6 0 2.997842 4.743939 11.268245 20 6 0 0.109623 6.428803 8.681401 21 6 0 -0.108408 6.398270 10.064243 22 6 0 0.832824 5.843367 10.916332 23 6 0 2.017466 5.315887 10.389507 24 6 0 2.251189 5.348611 9.010402 25 6 0 1.300487 5.902344 8.167272 26 6 0 0.062704 9.652299 2.751561 27 6 0 1.188247 9.325195 1.997436 28 6 0 1.313651 9.799303 0.701844 29 6 0 0.353465 10.599922 0.105924 30 6 0 -0.775094 10.932398 0.846878 31 6 0 -0.898898 10.457699 2.141351 32 1 0 4.042813 11.817527 5.972705 33 1 0 0.793171 12.525541 3.469291 34 1 0 0.904150 7.946041 5.320585 35 1 0 -2.219750 8.957266 4.136012 36 1 0 -2.757812 7.022097 8.945890 37 1 0 -1.011550 6.825398 10.485914 38 1 0 0.658251 5.825207 11.985887 39 1 0 3.169844 4.940049 8.605229 40 1 0 1.475252 5.923971 7.098108 41 1 0 1.961442 8.705067 2.430501 42 1 0 0.486036 10.953359 -0.909332 43 1 0 -1.558323 11.555708 0.432442 44 1 0 -0.946317 11.045120 4.900992 45 1 0 -0.210031 10.061573 6.177803 46 1 0 -0.494876 6.482315 3.614808 47 1 0 -2.270641 6.503218 3.600054 48 1 0 -1.365153 7.426836 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649053 4.244137 4.790035 0.000000 5 N 5.471996 3.865506 5.515291 2.843765 0.000000 6 N 5.994164 5.174992 6.091505 3.092330 1.352365 7 N 7.660715 5.273639 5.430590 4.464991 2.190564 8 N 2.553176 5.243590 7.421124 2.764202 4.375905 9 N 9.348825 12.642829 13.125505 8.979872 10.105597 10 C 7.269421 5.813402 5.996162 4.048511 2.083813 11 C 6.607080 3.969224 5.092680 3.780784 1.344150 12 C 4.096427 3.020836 5.802581 2.419222 1.447699 13 C 4.035571 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997882 5.891256 2.441350 3.846300 15 C 3.717701 3.808879 5.631693 2.954036 5.045705 16 C 1.733227 4.215249 7.178902 2.944224 4.280182 17 C 1.717993 6.318785 9.539180 4.985104 5.940104 18 C 2.539595 6.326823 8.790383 4.077714 5.343398 19 C 8.191564 11.531743 12.232528 7.950898 9.114494 20 C 3.986055 7.607121 9.481941 4.744406 6.036071 21 C 4.704283 8.679949 10.819751 6.054165 7.005169 22 C 6.078598 9.902148 11.610337 6.934968 7.903658 23 C 6.760585 10.171877 11.195511 6.736741 7.951590 24 C 6.292508 9.279588 9.908832 5.590955 7.112668 25 C 4.975486 7.966988 8.980898 4.462558 6.106348 26 C 5.265280 2.373851 3.622808 2.358889 2.976027 27 C 6.429404 3.622389 2.346930 2.646403 3.596780 28 C 7.599787 4.074760 1.344933 4.030659 4.595961 29 C 7.843676 3.614742 2.351606 4.944326 5.068703 30 C 6.923994 2.342241 3.608237 4.795956 4.646737 31 C 5.600116 1.354588 4.065380 3.685128 3.637633 32 H 8.070172 6.888206 6.621468 4.774687 3.125411 33 H 6.765021 3.342923 4.898918 4.261193 2.133151 34 H 4.126561 4.781642 5.735836 0.974299 3.239669 35 H 2.848933 2.275566 6.230875 3.357493 4.114650 36 H 2.453863 7.229571 10.618045 6.047644 6.865361 37 H 4.432327 8.684127 11.342868 6.555521 7.251586 38 H 6.777278 10.756483 12.649448 7.951780 8.741327 39 H 7.114968 9.724691 9.753411 5.780013 7.444726 40 H 4.914970 7.361367 7.988993 3.627388 5.630745 41 H 6.571629 4.511184 2.587052 2.247871 3.719040 42 H 8.877846 4.500863 2.596602 5.987762 6.030590 43 H 7.363398 2.555110 4.506558 5.765375 5.380144 44 H 4.130588 2.333290 6.146801 3.360592 2.075338 45 H 3.542153 3.868063 6.737265 2.709210 2.045972 46 H 4.208272 4.652166 5.516999 2.616227 5.170361 47 H 3.467225 4.384471 6.609494 3.938572 5.954757 48 H 4.613242 3.474529 4.914461 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473964 6.432644 0.000000 9 N 9.129881 11.228817 7.624244 0.000000 10 C 1.320060 1.359439 5.760470 9.918949 0.000000 11 C 2.203382 1.321551 5.650331 11.284614 2.088278 12 C 2.438351 3.602059 3.345584 9.962217 3.475131 13 C 3.300426 4.376158 2.955559 9.967148 4.273118 14 C 4.630647 5.868258 2.474294 10.036517 5.726941 15 C 5.748399 6.878864 3.182262 10.375176 6.761323 16 C 4.757601 6.437142 1.302971 8.885008 6.016472 17 C 6.084709 8.072156 2.305148 7.760265 7.402777 18 C 5.281875 7.385504 1.379651 6.862024 6.589024 19 C 8.207726 10.362477 6.482001 1.159868 9.081854 20 C 5.646666 7.874068 2.463315 5.387436 6.877729 21 C 6.531752 8.782644 3.726329 4.831213 7.724889 22 C 7.239121 9.494582 4.871025 3.508717 8.326645 23 C 7.163037 9.378776 5.079504 2.595292 8.156306 24 C 6.363421 8.530943 4.247539 3.509227 7.354456 25 C 5.554190 7.739635 2.868486 4.831980 6.674781 26 C 3.992536 4.275660 4.420517 11.307945 4.589237 27 C 4.332395 4.331970 5.187299 11.481494 4.664552 28 C 5.394012 4.861288 6.538354 12.795938 5.475147 29 C 6.087863 5.318271 7.208762 13.881077 6.152436 30 C 5.851854 5.268597 6.681894 13.747052 6.095284 31 C 4.872674 4.765856 5.351242 12.525777 5.362362 32 H 2.099312 2.151382 6.394607 9.639607 1.080843 33 H 3.231543 2.148777 6.124224 12.220753 3.147861 34 H 3.267487 5.017153 1.925724 8.129034 4.390589 35 H 5.106453 6.100781 3.316511 10.930665 6.141603 36 H 6.956514 8.969976 3.347934 7.718690 8.263715 37 H 6.897215 9.102170 4.065815 5.634881 8.115460 38 H 8.057603 10.296798 5.827832 3.491395 9.115147 39 H 6.624396 8.679256 4.887647 3.492251 7.493458 40 H 5.166286 7.237133 2.525514 5.645479 6.257431 41 H 4.125355 4.412185 4.937494 10.680422 4.472151 42 H 7.023854 6.024966 8.283463 14.883539 6.960028 43 H 6.650942 5.945676 7.440731 14.656861 6.868661 44 H 3.262788 3.968660 4.036821 10.874998 4.124964 45 H 2.522768 4.196156 2.737595 9.113374 3.756317 46 H 5.645346 6.910586 3.002142 9.651462 6.643475 47 H 6.656419 7.875532 3.486560 10.576431 7.732456 48 H 6.074519 6.861004 4.184776 11.331413 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839254 3.921322 2.560289 1.535517 0.000000 16 C 5.443125 2.968062 2.521201 1.506484 2.487518 17 C 7.220864 4.774915 4.810176 3.917144 4.683961 18 C 6.668586 4.355297 4.256151 3.668869 4.359652 19 C 10.330634 8.891767 8.888695 8.909280 9.277108 20 C 7.372820 5.318766 5.261092 4.931364 5.495092 21 C 8.341306 6.338614 6.491758 6.137503 6.787095 22 C 9.212221 7.410173 7.553779 7.333967 7.902543 23 C 9.215841 7.603556 7.587469 7.528030 7.942544 24 C 8.348927 6.779903 6.569540 6.589147 6.879259 25 C 7.384715 5.594753 5.322026 5.229787 5.568161 26 C 3.218332 2.512422 1.526217 2.538105 3.003483 27 C 3.606202 3.567813 2.533173 3.629264 3.682306 28 C 4.237670 4.702577 3.806454 4.778951 4.684911 29 C 4.539506 5.064435 4.351046 5.133810 5.126049 30 C 4.231975 4.383439 3.849075 4.427620 4.658710 31 C 3.575028 3.107888 2.562991 3.125097 3.624953 32 H 3.131939 4.461795 5.200855 6.636536 7.615852 33 H 1.080476 2.854822 3.539241 4.812915 5.838340 34 H 4.375827 2.655588 1.924541 2.487725 3.075453 35 H 4.872432 2.749973 2.166467 1.092105 2.154476 36 H 8.144772 5.732899 5.869193 4.953813 5.683878 37 H 8.579311 6.487934 6.781019 6.303460 7.067056 38 H 10.039795 8.262440 8.510134 8.263332 8.882933 39 H 8.602656 7.243167 6.914255 7.064387 7.216323 40 H 6.852453 5.129386 4.619197 4.608379 4.789504 41 H 3.913658 3.807968 2.725464 3.871173 3.833162 42 H 5.362982 6.109018 5.433901 6.185453 6.093893 43 H 4.886559 5.066511 4.698362 5.102201 5.371724 44 H 2.733439 1.090361 2.190364 2.807752 4.226708 45 H 3.308983 1.090311 2.180513 2.762011 4.198775 46 H 6.023849 4.220625 2.781885 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756639 2.486857 3.720074 1.399873 26 C 3.866642 6.243126 5.748522 10.258701 6.749529 27 C 4.882184 7.240852 6.554882 10.498116 7.363960 28 C 6.137853 8.534727 7.908919 11.833936 8.745473 29 C 6.585748 8.991438 8.551317 12.879545 9.539209 30 C 5.874218 8.214208 7.955362 12.693974 9.079915 31 C 4.527828 6.848390 6.598259 11.451282 7.747347 32 H 6.812720 8.022373 7.120182 8.897773 7.200373 33 H 5.697673 7.608863 7.193524 11.235550 8.050065 34 H 2.452594 4.194871 3.175119 7.071893 3.772051 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822885 2.753566 2.729236 4.584729 2.161153 38 H 6.859490 5.077101 4.648593 2.675414 3.403667 39 H 6.179938 5.875689 4.633378 2.675762 3.403989 40 H 3.778713 4.023039 2.686531 4.593561 2.150956 41 H 4.904082 7.143392 6.283377 9.740144 6.905387 42 H 7.650930 10.059243 9.629153 13.898182 10.611101 43 H 6.517838 8.773338 8.654938 13.585782 9.854569 44 H 3.356158 5.095531 4.951157 9.787910 6.059446 45 H 2.579627 3.931020 3.509179 8.029962 4.423483 46 H 2.771812 4.805728 4.202339 8.590468 5.102808 47 H 2.697410 4.501038 4.416713 9.468534 5.611709 48 H 3.440360 5.716467 5.412472 10.249637 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005830 9.042375 8.997988 7.904700 6.702552 27 C 8.678800 9.581031 9.337505 8.131712 7.056584 28 C 10.061998 10.964324 10.698000 9.472052 8.421347 29 C 10.818287 11.820301 11.680839 10.510345 9.378135 30 C 10.293814 11.396383 11.419517 10.343123 9.121274 31 C 8.937341 10.064354 10.147684 9.121935 7.867673 32 H 7.958748 8.392501 8.116742 7.367795 6.879380 33 H 9.047082 10.005571 10.068137 9.183574 8.136039 34 H 5.091479 5.978187 5.818175 4.709130 3.526671 35 H 6.793390 8.061471 8.385692 7.534677 6.162440 36 H 2.942655 4.262008 5.272424 5.281553 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238909 9.026209 8.650750 7.392216 6.418930 42 H 11.896283 12.887149 12.719675 11.529531 10.419252 43 H 11.021480 12.176222 12.282702 11.252636 9.998046 44 H 6.996747 8.149104 8.469469 7.717610 6.493447 45 H 5.341773 6.429189 6.724710 6.024386 4.851684 46 H 6.461551 7.448711 7.319082 6.159431 4.927943 47 H 6.817038 7.974636 8.117529 7.145062 5.828677 48 H 7.844092 8.946231 8.938046 7.824659 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559249 5.492088 6.269253 7.036545 7.090119 33 H 3.050284 3.544665 3.919444 3.900459 3.445955 34 H 3.196753 3.609168 4.993500 5.876991 5.634913 35 H 2.758509 4.040213 4.998746 5.055825 4.099583 36 H 7.296780 8.316048 9.604894 10.031245 9.209540 37 H 8.304553 9.118242 10.487073 11.128992 10.480189 38 H 10.013695 10.597167 11.981345 12.807198 12.337561 39 H 8.131731 8.174298 9.461569 10.592654 10.567061 40 H 5.898152 6.137390 7.480409 8.486081 8.320233 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928729 4.988017 4.059294 45 H 3.461362 4.469105 5.690038 6.121688 5.431059 46 H 3.332400 3.678418 4.770591 5.476005 5.248161 47 H 4.010132 4.742978 5.666652 5.989813 5.425337 48 H 2.668729 3.205902 3.956616 4.270784 3.875394 31 32 33 34 35 31 C 0.000000 32 H 6.399134 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026418 4.940792 0.000000 35 H 2.823938 7.125604 4.717499 3.490635 0.000000 36 H 7.846062 8.836543 8.537594 5.235119 5.212420 37 H 9.101540 8.416471 9.218548 5.621954 6.806310 38 H 10.990887 9.139011 10.837208 6.998904 8.928225 39 H 9.422359 7.415656 9.463937 4.995822 8.072152 40 H 7.124656 6.526325 7.564012 2.752184 5.623871 41 H 3.367027 5.154292 4.127948 3.169633 4.522691 42 H 3.386795 7.794863 4.662449 6.930415 6.063098 43 H 2.135611 7.882626 3.961383 6.556478 4.572288 44 H 2.821867 5.161066 2.695780 3.633810 2.562413 45 H 4.113928 4.605662 3.796523 2.540019 3.070403 46 H 4.258872 7.390182 6.180681 2.647535 3.061409 47 H 4.432541 8.586679 6.758137 3.888606 2.512408 48 H 3.076589 7.833218 5.640904 3.742597 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291906 4.957376 4.303540 0.000000 40 H 4.747527 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789853 10.064657 7.332316 5.455038 42 H 11.095169 12.212061 13.878554 11.571067 9.507491 43 H 9.719630 11.124167 13.085638 11.528961 9.238514 44 H 5.985602 7.000118 8.945270 8.242332 6.075976 45 H 4.836519 5.447483 7.241170 6.598936 4.561457 46 H 5.816587 6.899040 8.475639 6.380678 4.040611 47 H 5.393008 7.007437 8.908439 7.556067 5.157870 48 H 6.714287 8.125817 9.936722 8.085672 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475962 5.984975 4.539074 0.000000 45 H 4.538467 7.176857 6.087652 1.771928 0.000000 46 H 3.518055 6.435858 6.082573 4.762064 4.411482 47 H 4.911876 6.909239 6.005732 4.906643 4.853122 48 H 3.563950 5.171995 4.573547 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727859906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303295581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000007 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001960 0.000001241 2 9 0.000000442 0.000001907 0.000001243 3 9 -0.000001568 -0.000000566 -0.000000725 4 8 -0.000000432 -0.000000207 -0.000000387 5 7 0.000001491 -0.000000447 0.000000001 6 7 0.000001805 -0.000001242 -0.000000368 7 7 0.000002115 -0.000001416 -0.000000404 8 7 -0.000000356 0.000000474 0.000000128 9 7 -0.000000070 -0.000002980 -0.000001933 10 6 0.000002065 -0.000001718 -0.000000631 11 6 0.000001826 -0.000000442 0.000000079 12 6 0.000001116 0.000000232 0.000000409 13 6 -0.000000138 0.000000492 0.000000225 14 6 -0.000000566 0.000001190 0.000000679 15 6 -0.000001719 0.000001355 0.000000463 16 6 -0.000000371 0.000001151 0.000000578 17 6 0.000000230 0.000001250 0.000000836 18 6 -0.000000055 0.000000401 0.000000413 19 6 -0.000000175 -0.000002603 -0.000001645 20 6 -0.000000042 -0.000000287 -0.000000179 21 6 0.000000487 -0.000000393 -0.000000164 22 6 0.000000510 -0.000001088 -0.000000567 23 6 0.000000036 -0.000001748 -0.000001074 24 6 -0.000000634 -0.000001707 -0.000001229 25 6 -0.000000563 -0.000001010 -0.000000730 26 6 -0.000000375 0.000000526 0.000000258 27 6 -0.000000917 -0.000000089 -0.000000205 28 6 -0.000001114 0.000000001 -0.000000207 29 6 -0.000000846 0.000000725 0.000000254 30 6 -0.000000313 0.000001352 0.000000784 31 6 -0.000000113 0.000001190 0.000000802 32 1 0.000002293 -0.000002434 -0.000001037 33 1 0.000001762 -0.000000015 0.000000407 34 1 -0.000000451 -0.000000381 -0.000000292 35 1 -0.000000241 0.000001792 0.000001088 36 1 0.000000437 0.000001479 0.000001026 37 1 0.000000927 0.000000160 0.000000310 38 1 0.000000894 -0.000001114 -0.000000510 39 1 -0.000001022 -0.000002212 -0.000001627 40 1 -0.000000995 -0.000000945 -0.000000818 41 1 -0.000001090 -0.000000645 -0.000000616 42 1 -0.000001009 0.000000779 0.000000273 43 1 -0.000000077 0.000001933 0.000001183 44 1 0.000001398 0.000000895 0.000000838 45 1 0.000001249 0.000000252 0.000000485 46 1 -0.000002045 0.000000779 0.000000052 47 1 -0.000002030 0.000001911 0.000000757 48 1 -0.000001922 0.000001505 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002980 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000208 RMS 0.000000045 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 90 91 92 93 94 95 96 97 98 99 100 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 142 143 144 145 146 147 148 149 150 151 152 153 155 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= 5.00D-12 DEPred=-5.08D-11 R=-9.86D-02 Trust test=-9.86D-02 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00000 0.00250 0.00305 0.00577 Eigenvalues --- 0.00728 0.00931 0.01076 0.01329 0.01510 Eigenvalues --- 0.01645 0.01713 0.01733 0.01835 0.01871 Eigenvalues --- 0.01968 0.02065 0.02094 0.02119 0.02186 Eigenvalues --- 0.02206 0.02236 0.02284 0.02309 0.02436 Eigenvalues --- 0.02509 0.02574 0.02683 0.02893 0.03065 Eigenvalues --- 0.03141 0.03397 0.03774 0.04128 0.04383 Eigenvalues --- 0.04945 0.05036 0.05091 0.05340 0.05513 Eigenvalues --- 0.05678 0.06056 0.06739 0.07159 0.07328 Eigenvalues --- 0.07716 0.08498 0.08812 0.09747 0.11136 Eigenvalues --- 0.11589 0.12253 0.13140 0.13755 0.13982 Eigenvalues --- 0.14644 0.14908 0.15178 0.15246 0.15426 Eigenvalues --- 0.15611 0.15893 0.15979 0.16424 0.17126 Eigenvalues --- 0.17571 0.17906 0.19290 0.19817 0.20113 Eigenvalues --- 0.20729 0.21451 0.21652 0.21936 0.22294 Eigenvalues --- 0.22534 0.22818 0.23010 0.23378 0.24256 Eigenvalues --- 0.24366 0.24719 0.25089 0.25947 0.26930 Eigenvalues --- 0.28231 0.29191 0.29817 0.30102 0.30621 Eigenvalues --- 0.31769 0.32500 0.32989 0.33334 0.34123 Eigenvalues --- 0.34383 0.34488 0.34643 0.35020 0.35140 Eigenvalues --- 0.35322 0.35428 0.35540 0.35620 0.35665 Eigenvalues --- 0.35770 0.35904 0.36221 0.36562 0.37175 Eigenvalues --- 0.37693 0.37931 0.38433 0.39417 0.39788 Eigenvalues --- 0.41823 0.42064 0.43616 0.43904 0.44268 Eigenvalues --- 0.45343 0.45510 0.46610 0.47562 0.47870 Eigenvalues --- 0.48170 0.48421 0.49127 0.49984 0.50776 Eigenvalues --- 0.51297 0.52659 0.54047 0.57726 0.59144 Eigenvalues --- 0.62037 0.64652 1.27761 Eigenvalue 1 is 7.99D-11 Eigenvector: D60 D54 D32 D50 D61 1 -0.21125 -0.20657 -0.20258 0.18567 -0.18454 D55 D62 D57 D56 D31 1 -0.17985 -0.17737 -0.17632 -0.17269 -0.17158 Eigenvalue 2 is 2.96D-06 Eigenvector: D67 D65 D63 D35 D68 1 -0.28191 -0.25265 -0.22033 -0.19057 -0.17830 D15 D16 D75 D18 D76 1 0.17611 0.16851 0.16836 0.16593 0.16212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-1.12435789D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88652 0.08856 -0.18347 -0.15272 0.36110 Iteration 1 RMS(Cart)= 0.00007095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24652 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04249 R17 2.04180 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95521 0.00000 0.00000 0.00002 0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00001 1.56335 A2 1.86054 0.00000 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0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.473207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927841 6.677439 2 9 0 -2.006628 10.812498 2.835633 3 9 0 2.412431 9.468894 0.000209 4 8 0 1.072989 8.393383 4.471663 5 7 0 1.117138 11.169981 5.084265 6 7 0 2.152153 10.906794 5.913941 7 7 0 2.698918 12.551717 4.461870 8 7 0 -0.511468 7.358111 6.486272 9 7 0 3.789888 4.281720 11.978391 10 6 0 3.071504 11.759919 5.502207 11 6 0 1.463254 12.145980 4.227309 12 6 0 -0.104891 10.396202 5.145450 13 6 0 -0.064426 9.169043 4.193639 14 6 0 -1.365216 8.319566 4.372306 15 6 0 -1.373870 7.104399 3.433643 16 6 0 -1.499472 7.859383 5.800487 17 6 0 -2.209297 7.235691 8.040659 18 6 0 -0.891010 7.007015 7.765379 19 6 0 2.997892 4.744048 11.268259 20 6 0 0.109614 6.428803 8.681393 21 6 0 -0.108413 6.398296 10.064237 22 6 0 0.832828 5.843419 10.916333 23 6 0 2.017484 5.315947 10.389515 24 6 0 2.251199 5.348656 9.010402 25 6 0 1.300487 5.902362 8.167266 26 6 0 0.062686 9.652314 2.751545 27 6 0 1.188203 9.325197 1.997388 28 6 0 1.313594 9.799319 0.701798 29 6 0 0.353412 10.599971 0.105907 30 6 0 -0.775125 10.932456 0.846891 31 6 0 -0.898912 10.457733 2.141361 32 1 0 4.042816 11.817295 5.972816 33 1 0 0.793270 12.525537 3.469356 34 1 0 0.904169 7.946068 5.320581 35 1 0 -2.219755 8.957216 4.135978 36 1 0 -2.757813 7.022131 8.945896 37 1 0 -1.011567 6.825407 10.485900 38 1 0 0.658254 5.825282 11.985888 39 1 0 3.169863 4.940113 8.605229 40 1 0 1.475246 5.923989 7.098103 41 1 0 1.961399 8.705051 2.430423 42 1 0 0.485970 10.953414 -0.909350 43 1 0 -1.558351 11.555790 0.432486 44 1 0 -0.946325 11.045120 4.900940 45 1 0 -0.210118 10.061576 6.177789 46 1 0 -0.494798 6.482334 3.614771 47 1 0 -2.270566 6.503176 3.600014 48 1 0 -1.365102 7.426848 2.390083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727993 5.419684 0.000000 4 O 4.649048 4.244143 4.790066 0.000000 5 N 5.471939 3.865495 5.515352 2.843717 0.000000 6 N 5.994055 5.174971 6.091594 3.092248 1.352363 7 N 7.660666 5.273679 5.430680 4.464917 2.190570 8 N 2.553166 5.243611 7.421158 2.764224 4.375881 9 N 9.348826 12.642811 13.125586 8.979882 10.105479 10 C 7.269321 5.813402 5.996262 4.048414 2.083806 11 C 6.607054 3.969258 5.092750 3.780741 1.344152 12 C 4.096390 3.020788 5.802613 2.419230 1.447699 13 C 4.035569 2.883967 4.879506 1.404514 2.488586 14 C 2.848939 2.997913 5.891247 2.441344 3.846275 15 C 3.717732 3.808936 5.631641 2.953994 5.045655 16 C 1.733224 4.215264 7.178909 2.944229 4.280150 17 C 1.717987 6.318775 9.539203 4.985116 5.940040 18 C 2.539584 6.326823 8.790417 4.077729 5.343343 19 C 8.191568 11.531716 12.232574 7.950887 9.114364 20 C 3.986045 7.607112 9.481986 4.744416 6.035992 21 C 4.704274 8.679926 10.819791 6.054169 7.005075 22 C 6.078591 9.902120 11.610383 6.934967 7.903551 23 C 6.760582 10.171857 11.195563 6.736739 7.951478 24 C 6.292497 9.279570 9.908881 5.590947 7.112558 25 C 4.975475 7.966979 8.980946 4.462558 6.106253 26 C 5.265270 2.373849 3.622816 2.358903 2.976031 27 C 6.429395 3.622383 2.346936 2.646429 3.596816 28 C 7.599778 4.074758 1.344935 4.030686 4.596012 29 C 7.843668 3.614742 2.351609 4.944355 5.068751 30 C 6.923982 2.342239 3.608240 4.795976 4.646764 31 C 5.600103 1.354587 4.065381 3.685138 3.637642 32 H 8.070048 6.888200 6.621569 4.774569 3.125400 33 H 6.765036 3.342983 4.898952 4.261169 2.133156 34 H 4.126568 4.781645 5.735871 0.974296 3.239570 35 H 2.848928 2.275608 6.230854 3.357492 4.114661 36 H 2.453870 7.229556 10.618069 6.047655 6.865283 37 H 4.432317 8.684102 11.342905 6.555529 7.251508 38 H 6.777266 10.756444 12.649488 7.951775 8.741212 39 H 7.114954 9.724669 9.753457 5.779993 7.444603 40 H 4.914950 7.361359 7.989040 3.627382 5.630650 41 H 6.571629 4.511182 2.587050 2.247904 3.719077 42 H 8.877838 4.500866 2.596603 5.987792 6.030646 43 H 7.363382 2.555103 4.506563 5.765391 5.380162 44 H 4.130600 2.333205 6.146779 3.360598 2.075351 45 H 3.542085 3.867988 6.737324 2.709262 2.045964 46 H 4.208320 4.652205 5.516935 2.616166 5.170279 47 H 3.467274 4.384541 6.609428 3.938530 5.954714 48 H 4.613257 3.474578 4.914388 3.348351 5.237478 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.473879 6.432598 0.000000 9 N 9.129696 11.228587 7.624252 0.000000 10 C 1.320058 1.359436 5.760380 9.918695 0.000000 11 C 2.203382 1.321555 5.650321 11.284463 2.088272 12 C 2.438346 3.602065 3.345609 9.962192 3.475124 13 C 3.300370 4.376129 2.955586 9.967148 4.273061 14 C 4.630580 5.868246 2.474294 10.036525 5.726883 15 C 5.748298 6.878817 3.182240 10.375193 6.761226 16 C 4.757516 6.437109 1.302968 8.885016 6.016392 17 C 6.084586 8.072078 2.305153 7.760277 7.402651 18 C 5.281756 7.385424 1.379651 6.862034 6.588897 19 C 8.207523 10.362240 6.482001 1.159867 9.081587 20 C 5.646518 7.873941 2.463313 5.387447 6.877559 21 C 6.531591 8.782495 3.726330 4.831214 7.724701 22 C 7.238945 9.494402 4.871024 3.508714 8.326429 23 C 7.162853 9.378577 5.079501 2.595298 8.156072 24 C 6.363237 8.530750 4.247525 3.509256 7.354226 25 C 5.554022 7.739477 2.868472 4.832005 6.674580 26 C 3.992535 4.275683 4.420543 11.307962 4.589240 27 C 4.332440 4.332016 5.187328 11.481544 4.664595 28 C 5.394082 4.861374 6.538385 12.795995 5.475229 29 C 6.087928 5.318376 7.208795 13.881122 6.152524 30 C 5.851889 5.268685 6.681921 13.747069 6.095343 31 C 4.872680 4.765911 5.351263 12.525779 5.362385 32 H 2.099305 2.151371 6.394486 9.639284 1.080838 33 H 3.231545 2.148782 6.124247 12.220635 3.147857 34 H 3.267329 5.017022 1.925761 8.129038 4.390420 35 H 5.106426 6.100818 3.316513 10.930668 6.141592 36 H 6.956374 8.969879 3.347940 7.718695 8.263569 37 H 6.897076 9.102047 4.065821 5.634877 8.115299 38 H 8.057422 10.296606 5.827830 3.491385 9.114923 39 H 6.624202 8.679040 4.887626 3.492297 7.493208 40 H 5.166119 7.236980 2.525485 5.645514 6.257236 41 H 4.125404 4.412205 4.937532 10.680493 4.472182 42 H 7.023933 6.025090 8.283495 14.883590 6.960136 43 H 6.650969 5.945767 7.440753 14.656865 6.868719 44 H 3.262802 3.968679 4.036881 10.874999 4.124974 45 H 2.522764 4.196150 2.737644 9.113384 3.756305 46 H 5.645209 6.910485 3.002130 9.651496 6.643330 47 H 6.656318 7.875495 3.486521 10.576445 7.732361 48 H 6.074429 6.860965 4.184755 11.331434 6.938609 11 12 13 14 15 11 C 0.000000 12 C 2.522654 0.000000 13 C 3.346206 1.553545 0.000000 14 C 4.760537 2.549233 1.563837 0.000000 15 C 5.839239 3.921295 2.560272 1.535510 0.000000 16 C 5.443119 2.968060 2.521215 1.506484 2.487514 17 C 7.220818 4.774892 4.810186 3.917151 4.683991 18 C 6.668543 4.355295 4.256164 3.668870 4.359653 19 C 10.330474 8.891731 8.888680 8.909276 9.277110 20 C 7.372741 5.318755 5.261097 4.931362 5.495091 21 C 8.341208 6.338590 6.491757 6.137501 6.787101 22 C 9.212099 7.410144 7.553772 7.333962 7.902547 23 C 9.215710 7.603530 7.587462 7.528027 7.942543 24 C 8.348800 6.779877 6.569527 6.589135 6.879244 25 C 7.384614 5.594735 5.322022 5.229778 5.568148 26 C 3.218359 2.512415 1.526218 2.538107 3.003469 27 C 3.606247 3.567833 2.533175 3.629252 3.682253 28 C 4.237740 4.702596 3.806460 4.778945 4.684873 29 C 4.539586 5.064441 4.351056 5.133818 5.126047 30 C 4.232044 4.383422 3.849082 4.427635 4.658734 31 C 3.575078 3.107862 2.562993 3.125110 3.624973 32 H 3.131927 4.461783 5.200783 6.636456 7.615725 33 H 1.080478 2.854830 3.539248 4.812959 5.838365 34 H 4.375738 2.655565 1.924538 2.487737 3.075452 35 H 4.872485 2.749975 2.166480 1.092102 2.154467 36 H 8.144710 5.732865 5.869201 4.953826 5.683925 37 H 8.579231 6.487915 6.781022 6.303460 7.067066 38 H 10.039662 8.262402 8.510121 8.263324 8.882937 39 H 8.602512 7.243133 6.914232 7.064367 7.216297 40 H 6.852355 5.129364 4.619186 4.608360 4.789478 41 H 3.913687 3.808007 2.725470 3.871159 3.833087 42 H 5.363073 6.109026 5.433912 6.185461 6.093891 43 H 4.886625 5.066481 4.698366 5.102218 5.371765 44 H 2.733449 1.090363 2.190361 2.807769 4.226705 45 H 3.308971 1.090307 2.180526 2.761996 4.198756 46 H 6.023791 4.220589 2.781855 2.169541 1.092035 47 H 6.795304 4.715313 3.510882 2.171490 1.092343 48 H 5.800449 4.242316 2.824857 2.173971 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431299 0.000000 18 C 2.226557 1.365998 0.000000 19 C 7.734864 6.613661 5.702171 0.000000 20 C 3.596572 2.537509 1.474672 4.227580 0.000000 21 C 4.716926 3.034767 2.503547 3.719588 1.400259 22 C 5.972907 4.411627 3.775459 2.453563 2.420883 23 C 6.316425 5.202712 4.266748 1.435431 2.792149 24 C 5.538487 4.939365 3.764800 2.453777 2.421024 25 C 4.155881 3.756645 2.486853 3.720085 1.399874 26 C 3.866650 6.243132 5.748536 10.258700 6.749542 27 C 4.882188 7.240867 6.554907 10.498140 7.363991 28 C 6.137859 8.534743 7.908945 11.833965 8.745506 29 C 6.585760 8.991449 8.551341 12.879565 9.539236 30 C 5.874229 8.214208 7.955374 12.693973 9.079926 31 C 4.527836 6.848385 6.598265 11.451268 7.747349 32 H 6.812615 8.022218 7.120022 8.897438 7.200160 33 H 5.697704 7.608856 7.193517 11.235426 8.050023 34 H 2.452614 4.194893 3.175142 7.071879 3.772064 35 H 2.120055 4.267352 4.329133 9.789998 5.699089 36 H 3.489701 1.079783 2.208801 6.611442 2.940091 37 H 4.822889 2.753561 2.729240 4.584746 2.161154 38 H 6.859486 5.077099 4.648593 2.675437 3.403665 39 H 6.179919 5.875694 4.633371 2.675770 3.403987 40 H 3.778691 4.023038 2.686517 4.593573 2.150953 41 H 4.904091 7.143422 6.283416 9.740185 6.905435 42 H 7.650942 10.059253 9.629177 13.898206 10.611130 43 H 6.517847 8.773328 8.654942 13.585771 9.854571 44 H 3.356199 5.095555 4.951198 9.787906 6.059472 45 H 2.579621 3.930983 3.509188 8.029964 4.423494 46 H 2.771821 4.805782 4.202359 8.590483 5.102826 47 H 2.697400 4.501074 4.416707 9.468536 5.611702 48 H 3.440348 5.716486 5.412470 10.249641 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407638 1.399704 0.000000 24 C 2.789280 2.426755 1.399159 0.000000 25 C 2.414425 2.789184 2.407562 1.386117 0.000000 26 C 8.005833 9.042376 8.997993 7.904704 6.702561 27 C 8.678825 9.581057 9.337536 8.131740 7.056614 28 C 10.062024 10.964352 10.698034 9.472086 8.421381 29 C 10.818304 11.820319 11.680866 10.510373 9.378166 30 C 10.293812 11.396380 11.419522 10.343131 9.121288 31 C 8.937331 10.064341 10.147678 9.121929 7.867674 32 H 7.958516 8.392233 8.116448 7.367504 6.879129 33 H 9.047020 10.005485 10.068042 9.183483 8.135974 34 H 5.091482 5.978182 5.818169 4.709121 3.526673 35 H 6.793386 8.061465 8.385687 7.534663 6.162429 36 H 2.942647 4.262005 5.272433 5.281560 4.281349 37 H 1.084394 2.133393 3.385691 3.873439 3.402010 38 H 2.146827 1.083860 2.157622 3.408543 3.873019 39 H 3.873254 3.408650 2.157060 1.083981 2.147626 40 H 3.395717 3.872735 3.390742 2.142428 1.083568 41 H 8.238954 9.026255 8.650798 7.392259 6.418975 42 H 11.896302 12.887170 12.719705 11.529563 10.419286 43 H 11.021466 12.176206 12.282698 11.252637 9.998052 44 H 6.996764 8.149113 8.469477 7.717612 6.493459 45 H 5.341764 6.429183 6.724718 6.024400 4.851702 46 H 6.461577 7.448733 7.319096 6.159428 4.927944 47 H 6.817044 7.974639 8.117525 7.145039 5.828653 48 H 7.844095 8.946233 8.938048 7.824649 6.542574 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405794 1.385305 0.000000 29 C 2.825239 2.428915 1.384947 0.000000 30 C 2.443030 2.785961 2.380714 1.390396 0.000000 31 C 1.394882 2.378952 2.720484 2.394080 1.384318 32 H 5.559241 5.492121 6.269331 7.036633 7.090176 33 H 3.050314 3.544692 3.919487 3.900522 3.446025 34 H 3.196766 3.609194 4.993528 5.877020 5.634930 35 H 2.758506 4.040192 4.998728 5.055819 4.099588 36 H 7.296784 8.316063 9.604909 10.031255 9.209537 37 H 8.304557 9.118265 10.487096 11.129005 10.480183 38 H 10.013689 10.597187 11.981366 12.807207 12.337546 39 H 8.131728 8.174319 9.461598 10.592679 10.567067 40 H 5.898160 6.137418 7.480443 8.486113 8.320250 41 H 2.146052 1.081634 2.145977 3.402898 3.867489 42 H 3.908220 3.404901 2.147718 1.083162 2.162217 43 H 3.410135 3.868853 3.377246 2.162194 1.083384 44 H 2.752800 3.993113 4.928696 4.987967 4.059225 45 H 3.461367 4.469150 5.690075 6.121698 5.431034 46 H 3.332375 3.678353 4.770543 5.475995 5.248174 47 H 4.010117 4.742920 5.666605 5.989806 5.425362 48 H 2.668696 3.205823 3.956556 4.270768 3.875410 31 32 33 34 35 31 C 0.000000 32 H 6.399151 0.000000 33 H 2.983767 4.162747 0.000000 34 H 4.434750 5.026223 4.940736 0.000000 35 H 2.823947 7.125575 4.717586 3.490646 0.000000 36 H 7.846055 8.836365 8.537573 5.235139 5.212425 37 H 9.101528 8.416273 9.218503 5.621961 6.806308 38 H 10.990864 9.138737 10.837111 6.998895 8.928216 39 H 9.422348 7.415340 9.463828 4.995803 8.072131 40 H 7.124658 6.526081 7.563949 2.752184 5.623850 41 H 3.367021 5.154310 4.127956 3.169669 4.522671 42 H 3.386802 7.794976 4.662518 6.930444 6.063092 43 H 2.135613 7.882685 3.961454 6.556491 4.572297 44 H 2.821798 5.161075 2.695785 3.633806 2.562446 45 H 4.113895 4.605650 3.796511 2.540043 3.070381 46 H 4.258878 7.390002 6.180661 2.647530 3.061401 47 H 4.432565 8.586551 6.758180 3.888603 2.512400 48 H 3.076599 7.833108 5.640925 3.742593 2.473986 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726892 2.457339 0.000000 39 H 6.291915 4.957380 4.303552 0.000000 40 H 4.747530 4.298135 4.956578 2.472077 0.000000 41 H 8.219159 8.789897 10.064699 7.332351 5.455079 42 H 11.095178 12.212075 13.878565 11.571096 9.507527 43 H 9.719616 11.124147 13.085610 11.528960 9.238525 44 H 5.985616 7.000144 8.945271 8.242322 6.075978 45 H 4.836465 5.447470 7.241152 6.598949 4.561476 46 H 5.816659 6.899070 8.475663 6.380663 4.040597 47 H 5.393068 7.007449 8.908447 7.556032 5.157829 48 H 6.714322 8.125821 9.936723 8.085654 5.700142 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950466 2.518457 0.000000 44 H 4.475962 5.984926 4.538991 0.000000 45 H 4.538546 7.176869 6.087604 1.771920 0.000000 46 H 3.517961 6.435847 6.082602 4.762050 4.411472 47 H 4.911794 6.909231 6.005780 4.906657 4.853101 48 H 3.563852 5.171981 4.573587 4.423987 4.756311 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774654 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): 0.2319017 0.0729723 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756172624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331608357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000019 -0.000012 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2250 205. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005442 0.000004567 -0.000000521 2 9 -0.000000604 0.000001330 0.000001729 3 9 -0.000003409 -0.000000540 0.000000865 4 8 0.000001165 0.000003991 -0.000004119 5 7 -0.000000206 0.000006809 -0.000000296 6 7 0.000001397 -0.000000984 -0.000001126 7 7 -0.000003846 -0.000002927 0.000000021 8 7 0.000003425 0.000001358 0.000002147 9 7 0.000002212 -0.000002777 -0.000003194 10 6 0.000006120 -0.000001763 0.000000181 11 6 0.000001866 -0.000002233 -0.000002478 12 6 0.000005331 0.000003887 -0.000001252 13 6 -0.000010654 -0.000003232 0.000003166 14 6 0.000002870 -0.000000182 0.000000033 15 6 -0.000003738 0.000000668 -0.000001880 16 6 -0.000000892 0.000001741 0.000001148 17 6 0.000005670 -0.000000600 0.000001142 18 6 -0.000001730 0.000001545 0.000001757 19 6 -0.000008502 -0.000001758 -0.000001319 20 6 0.000000690 -0.000000007 -0.000000664 21 6 0.000000942 -0.000003062 -0.000001743 22 6 0.000005188 -0.000002372 -0.000001791 23 6 0.000000717 0.000000350 -0.000004282 24 6 -0.000000478 -0.000001223 0.000002984 25 6 -0.000002361 -0.000001023 0.000001342 26 6 0.000002347 -0.000002164 0.000000729 27 6 0.000002074 0.000000024 -0.000001986 28 6 -0.000002218 0.000001349 -0.000000825 29 6 -0.000000387 -0.000001239 0.000002348 30 6 0.000001328 -0.000000489 0.000001906 31 6 -0.000001912 0.000004985 -0.000001988 32 1 0.000005222 -0.000002178 0.000001137 33 1 0.000002622 -0.000000490 0.000002141 34 1 -0.000001431 -0.000002484 0.000001322 35 1 -0.000001410 0.000003954 0.000000809 36 1 0.000000382 0.000001903 -0.000001245 37 1 0.000001361 0.000000599 0.000000562 38 1 0.000001482 -0.000001570 -0.000000190 39 1 -0.000000843 -0.000002571 -0.000001192 40 1 -0.000000433 -0.000001703 -0.000001121 41 1 -0.000000996 -0.000001071 0.000000201 42 1 -0.000001194 0.000001136 0.000000961 43 1 -0.000000116 0.000001632 0.000001222 44 1 0.000003707 0.000000482 0.000000758 45 1 0.000001024 -0.000002877 0.000002120 46 1 -0.000001778 0.000000198 0.000000620 47 1 -0.000002293 0.000000850 0.000000213 48 1 -0.000002265 0.000000158 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010654 RMS 0.000002520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007771 RMS 0.000001578 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 1.77D-09 DEPred=-1.47D-11 R=-1.20D+02 Trust test=-1.20D+02 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00236 0.00275 0.00578 Eigenvalues --- 0.00674 0.00739 0.00910 0.00920 0.01396 Eigenvalues --- 0.01514 0.01523 0.01723 0.01811 0.01876 Eigenvalues --- 0.01981 0.02009 0.02056 0.02120 0.02175 Eigenvalues --- 0.02180 0.02219 0.02241 0.02263 0.02334 Eigenvalues --- 0.02412 0.02498 0.02556 0.02745 0.02818 Eigenvalues --- 0.03045 0.03377 0.03823 0.04102 0.04623 Eigenvalues --- 0.04745 0.04976 0.05019 0.05250 0.05454 Eigenvalues --- 0.05513 0.05697 0.06101 0.06204 0.06760 Eigenvalues --- 0.07375 0.08081 0.08619 0.08963 0.10355 Eigenvalues --- 0.11776 0.12320 0.13083 0.13534 0.13890 Eigenvalues --- 0.14270 0.14635 0.15047 0.15104 0.15330 Eigenvalues --- 0.15828 0.15889 0.16008 0.16226 0.16318 Eigenvalues --- 0.17252 0.17694 0.18468 0.19299 0.19537 Eigenvalues --- 0.20775 0.21031 0.21480 0.21603 0.22026 Eigenvalues --- 0.22309 0.22618 0.23045 0.23672 0.23839 Eigenvalues --- 0.23997 0.24547 0.24963 0.25805 0.26597 Eigenvalues --- 0.27647 0.28112 0.28903 0.29642 0.29816 Eigenvalues --- 0.30790 0.31646 0.32594 0.33530 0.34037 Eigenvalues --- 0.34149 0.34360 0.34708 0.34742 0.34997 Eigenvalues --- 0.35133 0.35386 0.35547 0.35594 0.35718 Eigenvalues --- 0.35771 0.35837 0.35985 0.36129 0.36582 Eigenvalues --- 0.36830 0.37157 0.37734 0.38249 0.38914 Eigenvalues --- 0.41040 0.41520 0.42997 0.43523 0.44173 Eigenvalues --- 0.44346 0.45350 0.45939 0.46668 0.47060 Eigenvalues --- 0.48168 0.48579 0.48930 0.49092 0.50226 Eigenvalues --- 0.50881 0.51656 0.53174 0.54580 0.58887 Eigenvalues --- 0.60536 0.63213 1.26981 Eigenvalue 1 is 1.93D-10 Eigenvector: D60 D61 D54 D55 D62 1 -0.22372 -0.21894 -0.21381 -0.20904 -0.19667 D57 D56 D58 D52 D48 1 -0.18994 -0.18677 -0.18516 0.18299 0.16991 Eigenvalue 2 is 1.26D-05 Eigenvector: D7 D52 D48 D75 D33 1 -0.22746 -0.22180 -0.19800 -0.19451 0.18892 D35 D5 D30 D32 D50 1 0.18809 -0.18733 0.18370 0.18287 -0.18174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-1.17773772D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00444 0.41768 0.17579 0.34381 0.05828 Iteration 1 RMS(Cart)= 0.00008226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24652 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 0.00000 2.65414 R6 1.84115 0.00000 0.00001 -0.00001 0.00000 1.84115 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55561 R8 2.54008 0.00000 0.00000 0.00000 -0.00001 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49738 0.00000 -0.00001 -0.00001 -0.00001 2.49736 R13 2.46225 0.00000 0.00000 0.00000 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00001 0.00000 0.00001 2.04250 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.95522 0.00000 -0.00001 0.00002 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06377 0.00000 0.00001 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 -0.00001 -0.00001 0.00001 -0.00001 2.71257 R33 2.64611 0.00000 0.00000 -0.00001 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64506 -0.00001 -0.00001 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 -0.00001 0.00001 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00001 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 -0.00001 0.00000 -0.00001 2.61716 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86054 0.00000 0.00000 0.00000 -0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11307 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 -0.00001 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00001 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 -0.00001 0.00000 -0.00002 2.00890 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15147 0.00000 0.00001 0.00000 0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95446 0.00001 0.00003 0.00001 0.00004 1.95450 A16 1.90058 0.00000 -0.00002 -0.00001 -0.00002 1.90055 A17 1.86035 0.00000 0.00001 0.00000 0.00001 1.86036 A18 1.93138 0.00000 0.00000 -0.00001 -0.00002 1.93136 A19 1.91791 0.00000 -0.00003 0.00000 -0.00003 1.91788 A20 1.89705 0.00000 0.00001 0.00001 0.00002 1.89707 A21 1.91352 0.00000 -0.00002 0.00000 -0.00002 1.91350 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86969 0.00000 -0.00002 0.00000 -0.00002 1.86968 A24 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A25 1.90810 0.00000 0.00000 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00001 0.00000 0.00000 1.92755 A27 1.94413 0.00000 0.00002 0.00000 0.00002 1.94415 A28 1.92663 0.00000 -0.00001 0.00001 0.00000 1.92662 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 -0.00001 -0.00001 1.90219 A32 1.88996 0.00000 0.00000 0.00000 -0.00001 1.88995 A33 1.92290 0.00000 -0.00001 0.00001 0.00000 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92877 0.00000 0.00002 0.00000 0.00002 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15186 0.00000 0.00000 0.00000 -0.00001 2.15185 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 -0.00002 -0.00001 -0.00003 2.10969 A44 2.24731 0.00000 0.00001 0.00001 0.00001 2.24733 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00001 0.00000 0.00001 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09186 0.00000 -0.00001 0.00002 0.00001 2.09186 A58 2.09282 0.00000 0.00000 -0.00001 -0.00001 2.09281 A59 2.09850 0.00000 0.00001 0.00000 0.00000 2.09851 A60 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08527 0.00000 0.00001 0.00000 0.00001 2.08528 A65 2.09156 0.00000 -0.00001 -0.00001 -0.00001 2.09154 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 -0.00001 2.13974 A68 2.04375 0.00000 0.00001 0.00000 0.00001 2.04376 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00001 0.00000 0.00001 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00000 0.00001 0.00001 2.10260 A77 2.11861 0.00000 -0.00001 0.00000 -0.00001 2.11860 A78 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0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11606 0.00000 0.00001 0.00000 0.00001 -3.11605 D88 0.01586 0.00000 0.00002 0.00000 0.00002 0.01588 D89 3.13792 0.00000 0.00002 -0.00003 0.00000 3.13791 D90 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D91 0.00597 0.00000 0.00002 -0.00002 -0.00001 0.00596 D92 -3.13157 0.00000 -0.00001 0.00001 0.00000 -3.13157 D93 -3.14153 0.00000 -0.00002 0.00003 0.00001 -3.14152 D94 0.00324 0.00000 -0.00001 0.00002 0.00001 0.00324 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00001 -0.00001 0.00000 3.14078 D97 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13506 0.00000 0.00001 0.00000 0.00001 -3.13504 D99 3.13839 0.00000 -0.00001 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00001 0.00001 0.00337 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02724 0.00000 0.00001 -0.00001 0.00000 0.02724 D103 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 D104 3.13871 0.00000 0.00000 -0.00001 -0.00002 3.13869 D105 -0.02209 0.00000 0.00000 0.00001 0.00001 -0.02208 D106 3.10876 0.00000 0.00001 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00001 0.00002 0.00002 -3.13278 D108 -0.00195 0.00000 0.00002 0.00001 0.00003 -0.00192 D109 3.13914 0.00000 0.00001 -0.00001 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13734 0.00000 -0.00001 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 -0.00001 0.00001 0.00000 0.00067 D115 -0.00082 0.00000 0.00000 0.00000 0.00001 -0.00082 D116 3.14025 0.00000 -0.00001 0.00001 0.00001 3.14026 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00009 D121 3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13173 D122 0.00072 0.00000 -0.00001 -0.00002 -0.00003 0.00069 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000509 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.627204D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927871 6.677461 2 9 0 -2.006630 10.812447 2.835605 3 9 0 2.412501 9.468903 0.000274 4 8 0 1.073003 8.393406 4.471683 5 7 0 1.117137 11.170070 5.084229 6 7 0 2.152188 10.906958 5.913893 7 7 0 2.698830 12.551861 4.461762 8 7 0 -0.511446 7.358163 6.486297 9 7 0 3.789865 4.281539 11.978319 10 6 0 3.071492 11.760115 5.502118 11 6 0 1.463188 12.146056 4.227238 12 6 0 -0.104851 10.396227 5.145454 13 6 0 -0.064417 9.169053 4.193651 14 6 0 -1.365211 8.319584 4.372328 15 6 0 -1.373909 7.104405 3.433669 16 6 0 -1.499462 7.859418 5.800512 17 6 0 -2.209269 7.235728 8.040681 18 6 0 -0.890985 7.007059 7.765409 19 6 0 2.997829 4.743884 11.268243 20 6 0 0.109633 6.428816 8.681413 21 6 0 -0.108404 6.398271 10.064249 22 6 0 0.832809 5.843340 10.916339 23 6 0 2.017442 5.315840 10.389516 24 6 0 2.251174 5.348578 9.010410 25 6 0 1.300492 5.902346 8.167284 26 6 0 0.062708 9.652294 2.751556 27 6 0 1.188250 9.325199 1.997430 28 6 0 1.313645 9.799302 0.701837 29 6 0 0.353445 10.599903 0.105914 30 6 0 -0.775115 10.932368 0.846868 31 6 0 -0.898902 10.457683 2.141349 32 1 0 4.042811 11.817565 5.972712 33 1 0 0.793161 12.525571 3.469309 34 1 0 0.904159 7.946056 5.320578 35 1 0 -2.219745 8.957247 4.136008 36 1 0 -2.757801 7.022165 8.945903 37 1 0 -1.011538 6.825414 10.485922 38 1 0 0.658230 5.825177 11.985892 39 1 0 3.169827 4.940011 8.605236 40 1 0 1.475267 5.923982 7.098123 41 1 0 1.961457 8.705088 2.430497 42 1 0 0.485999 10.953329 -0.909347 43 1 0 -1.558357 11.555662 0.432428 44 1 0 -0.946308 11.045120 4.900962 45 1 0 -0.210035 10.061584 6.177796 46 1 0 -0.494878 6.482287 3.614823 47 1 0 -2.270640 6.503227 3.600027 48 1 0 -1.365106 7.426831 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904422 0.000000 3 F 8.727996 5.419680 0.000000 4 O 4.649054 4.244132 4.790036 0.000000 5 N 5.471984 3.865505 5.515300 2.843770 0.000000 6 N 5.994154 5.174994 6.091524 3.092339 1.352368 7 N 7.660701 5.273642 5.430607 4.464993 2.190562 8 N 2.553175 5.243587 7.421130 2.764213 4.375924 9 N 9.348833 12.642838 13.125527 8.979887 10.105633 10 C 7.269410 5.813407 5.996183 4.048517 2.083816 11 C 6.607069 3.969231 5.092698 3.780791 1.344148 12 C 4.096416 3.020829 5.802575 2.419215 1.447701 13 C 4.035570 2.883960 4.879492 1.404513 2.488628 14 C 2.848935 2.997883 5.891256 2.441354 3.846314 15 C 3.717714 3.808883 5.631692 2.954044 5.045720 16 C 1.733224 4.215243 7.178904 2.944233 4.280196 17 C 1.717993 6.318765 9.539181 4.985106 5.940087 18 C 2.539597 6.326817 8.790394 4.077725 5.343402 19 C 8.191571 11.531759 12.232561 7.950924 9.114543 20 C 3.986060 7.607119 9.481956 4.744419 6.036082 21 C 4.704285 8.679948 10.819766 6.054179 7.005185 22 C 6.078599 9.902156 11.610366 6.934992 7.903695 23 C 6.760588 10.171894 11.195551 6.736774 7.951643 24 C 6.292509 9.279600 9.908867 5.590984 7.112714 25 C 4.975490 7.966991 8.980922 4.462578 6.106371 26 C 5.265271 2.373854 3.622804 2.358883 2.976042 27 C 6.429400 3.622389 2.346929 2.646403 3.596795 28 C 7.599777 4.074758 1.344931 4.030656 4.595974 29 C 7.843658 3.614740 2.351602 4.944323 5.068721 30 C 6.923970 2.342240 3.608232 4.795952 4.646757 31 C 5.600095 1.354589 4.065375 3.685120 3.637644 32 H 8.070164 6.888211 6.621491 4.774695 3.125415 33 H 6.765006 3.342933 4.898948 4.261204 2.133146 34 H 4.126559 4.781630 5.735834 0.974296 3.239674 35 H 2.848922 2.275573 6.230874 3.357496 4.114668 36 H 2.453855 7.229539 10.618043 6.047645 6.865333 37 H 4.432332 8.684123 11.342878 6.555530 7.251591 38 H 6.777277 10.756491 12.649477 7.951804 8.741364 39 H 7.114968 9.724703 9.753449 5.780040 7.444774 40 H 4.914977 7.361370 7.989014 3.627404 5.630761 41 H 6.571634 4.511185 2.587052 2.247874 3.719046 42 H 8.877824 4.500857 2.596601 5.987760 6.030611 43 H 7.363368 2.555108 4.506554 5.765370 5.380167 44 H 4.130582 2.333263 6.146772 3.360579 2.075333 45 H 3.542133 3.868048 6.737266 2.709212 2.045976 46 H 4.208272 4.652189 5.517036 2.616263 5.170402 47 H 3.467255 4.384452 6.609483 3.938592 5.954772 48 H 4.613262 3.474539 4.914432 3.348376 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473984 6.432659 0.000000 9 N 9.129919 11.228856 7.624251 0.000000 10 C 1.320059 1.359441 5.760489 9.918989 0.000000 11 C 2.203382 1.321549 5.650349 11.284650 2.088280 12 C 2.438354 3.602058 3.345596 9.962242 3.475134 13 C 3.300437 4.376164 2.955568 9.967164 4.273127 14 C 4.630661 5.868270 2.474289 10.036519 5.726955 15 C 5.748416 6.878877 3.182259 10.375172 6.761339 16 C 4.757616 6.437152 1.302971 8.885016 6.016486 17 C 6.084691 8.072135 2.305148 7.760274 7.402758 18 C 5.281878 7.385505 1.379657 6.862028 6.589025 19 C 8.207780 10.362533 6.482012 1.159867 9.081911 20 C 5.646676 7.874075 2.463323 5.387439 6.877737 21 C 6.531768 8.782658 3.726336 4.831224 7.724904 22 C 7.239161 9.494622 4.871035 3.508733 8.326687 23 C 7.163097 9.378836 5.079516 2.595295 8.156369 24 C 6.363474 8.530995 4.247546 3.509221 7.354511 25 C 5.554215 7.739657 2.868491 4.831975 6.674804 26 C 3.992553 4.275679 4.420517 11.307956 4.589257 27 C 4.332415 4.331990 5.187303 11.481509 4.664575 28 C 5.394033 4.861313 6.538355 12.795954 5.475173 29 C 6.087888 5.318307 7.208758 13.881092 6.152471 30 C 5.851880 5.268635 6.681887 13.747064 6.095319 31 C 4.872688 4.765876 5.351235 12.525785 5.362381 32 H 2.099314 2.151383 6.394629 9.639656 1.080842 33 H 3.231541 2.148774 6.124240 12.220784 3.147862 34 H 3.267498 5.017156 1.925735 8.129053 4.390597 35 H 5.106471 6.100799 3.316506 10.930668 6.141622 36 H 6.956486 8.969943 3.347936 7.718712 8.263685 37 H 6.897217 9.102171 4.065823 5.634893 8.115461 38 H 8.057642 10.296838 5.827842 3.491420 9.115188 39 H 6.624453 8.679313 4.887651 3.492238 7.493519 40 H 5.166302 7.237146 2.525517 5.645467 6.257445 41 H 4.125368 4.412190 4.937506 10.680439 4.472161 42 H 7.023884 6.025010 8.283457 14.883557 6.960070 43 H 6.650971 5.945720 7.440722 14.656873 6.868702 44 H 3.262790 3.968652 4.036836 10.875034 4.124964 45 H 2.522777 4.196159 2.737609 9.113407 3.756324 46 H 5.645387 6.910630 3.002132 9.651445 6.643519 47 H 6.656443 7.875544 3.486579 10.576455 7.732477 48 H 6.074516 6.860997 4.184766 11.331395 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346230 1.553551 0.000000 14 C 4.760544 2.549250 1.563838 0.000000 15 C 5.839274 3.921327 2.560295 1.535518 0.000000 16 C 5.443138 2.968071 2.521210 1.506481 2.487520 17 C 7.220846 4.774900 4.810174 3.917141 4.683976 18 C 6.668589 4.355300 4.256159 3.668870 4.359663 19 C 10.330684 8.891803 8.888719 8.909287 9.277107 20 C 7.372829 5.318774 5.261102 4.931367 5.495101 21 C 8.341321 6.338628 6.491771 6.137505 6.787099 22 C 9.212257 7.410202 7.553801 7.333972 7.902546 23 C 9.215895 7.603595 7.587499 7.528039 7.942546 24 C 8.348974 6.779933 6.569563 6.589151 6.879258 25 C 7.384738 5.594767 5.322040 5.229790 5.568167 26 C 3.218358 2.512421 1.526211 2.538104 3.003479 27 C 3.606226 3.567810 2.533168 3.629265 3.682304 28 C 4.237696 4.702572 3.806446 4.778947 4.684903 29 C 4.539541 5.064433 4.351038 5.133802 5.126032 30 C 4.232014 4.383440 3.849068 4.427609 4.658690 31 C 3.575053 3.107884 2.562982 3.125089 3.624941 32 H 3.131940 4.461800 5.200865 6.636551 7.615870 33 H 1.080474 2.854819 3.539255 4.812935 5.838364 34 H 4.375833 2.655581 1.924533 2.487718 3.075451 35 H 4.872455 2.749986 2.166477 1.092103 2.154469 36 H 8.144742 5.732875 5.869186 4.953806 5.683894 37 H 8.579314 6.487941 6.781029 6.303464 7.067066 38 H 10.039831 8.262469 8.510156 8.263337 8.882935 39 H 8.602707 7.243197 6.914276 7.064389 7.216318 40 H 6.852469 5.129392 4.619207 4.608382 4.789513 41 H 3.913670 3.807962 2.725462 3.871181 3.833172 42 H 5.363022 6.109017 5.433893 6.185442 6.093871 43 H 4.886602 5.066515 4.698356 5.102187 5.371699 44 H 2.733429 1.090362 2.190353 2.807754 4.226704 45 H 3.308985 1.090312 2.180516 2.762012 4.198779 46 H 6.023899 4.220649 2.781915 2.169551 1.092036 47 H 6.795321 4.715340 3.510902 2.171498 1.092344 48 H 5.800465 4.242349 2.824875 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226563 1.365994 0.000000 19 C 7.734873 6.613646 5.702164 0.000000 20 C 3.596581 2.537509 1.474674 4.227572 0.000000 21 C 4.716932 3.034764 2.503541 3.719581 1.400253 22 C 5.972917 4.411620 3.775455 2.453559 2.420880 23 C 6.316436 5.202700 4.266744 1.435428 2.792144 24 C 5.538504 4.939359 3.764803 2.453765 2.421022 25 C 4.155898 3.756642 2.486858 3.720072 1.399872 26 C 3.866641 6.243117 5.748523 10.258722 6.749534 27 C 4.882186 7.240850 6.554889 10.498142 7.363971 28 C 6.137850 8.534721 7.908923 11.833962 8.745481 29 C 6.585740 8.991424 8.551315 12.879569 9.539213 30 C 5.874206 8.214189 7.955356 12.693995 9.079914 31 C 4.527817 6.848370 6.598252 11.451297 7.747344 32 H 6.812736 8.022358 7.120188 8.897842 7.200385 33 H 5.697685 7.608841 7.193525 11.235595 8.050071 34 H 2.452598 4.194873 3.175131 7.071922 3.772068 35 H 2.120049 4.267342 4.329133 9.790009 5.699094 36 H 3.489684 1.079779 2.208800 6.611438 2.940102 37 H 4.822893 2.753565 2.729234 4.584737 2.161149 38 H 6.859497 5.077096 4.648590 2.675433 3.403664 39 H 6.179941 5.875689 4.633378 2.675754 3.403987 40 H 3.778720 4.023046 2.686535 4.593552 2.150957 41 H 4.904092 7.143399 6.283392 9.740173 6.905405 42 H 7.650918 10.059226 9.629150 13.898208 10.611104 43 H 6.517822 8.773313 8.654928 13.585802 9.854566 44 H 3.356169 5.095525 4.951168 9.787955 6.059462 45 H 2.579632 3.930997 3.509178 8.030005 4.423492 46 H 2.771807 4.805729 4.202339 8.590453 5.102805 47 H 2.697425 4.501081 4.416752 9.468558 5.611748 48 H 3.440361 5.716483 5.412479 10.249624 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407629 1.399698 0.000000 24 C 2.789272 2.426750 1.399156 0.000000 25 C 2.414416 2.789177 2.407555 1.386115 0.000000 26 C 8.005836 9.042392 8.998014 7.904720 6.702561 27 C 8.678812 9.581055 9.337539 8.131740 7.056601 28 C 10.062007 10.964346 10.698032 9.472079 8.421362 29 C 10.818292 11.820320 11.680868 10.510367 9.378146 30 C 10.293816 11.396397 11.419540 10.343140 9.121281 31 C 8.937341 10.064364 10.147703 9.121948 7.867676 32 H 7.958769 8.392551 8.116816 7.367860 6.879409 33 H 9.047091 10.005600 10.068185 9.183617 8.136060 34 H 5.091496 5.978214 5.818210 4.709161 3.526693 35 H 6.793391 8.061475 8.385700 7.534680 6.162441 36 H 2.942660 4.262009 5.272430 5.281561 4.281353 37 H 1.084393 2.133387 3.385680 3.873431 3.402001 38 H 2.146830 1.083860 2.157614 3.408536 3.873012 39 H 3.873247 3.408644 2.157057 1.083982 2.147628 40 H 3.395713 3.872728 3.390731 2.142419 1.083568 41 H 8.238926 9.026238 8.650788 7.392250 6.418954 42 H 11.896288 12.887168 12.719706 11.529555 10.419264 43 H 11.021479 12.176234 12.282724 11.252652 9.998049 44 H 6.996773 8.149143 8.469516 7.717645 6.493466 45 H 5.341788 6.429221 6.724755 6.024423 4.851702 46 H 6.461541 7.448700 7.319072 6.159420 4.927940 47 H 6.817070 7.974664 8.117555 7.145086 5.828712 48 H 7.844091 8.946228 8.938039 7.824646 6.542576 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405785 1.385301 0.000000 29 C 2.825228 2.428909 1.384944 0.000000 30 C 2.443026 2.785962 2.380711 1.390393 0.000000 31 C 1.394883 2.378956 2.720482 2.394075 1.384316 32 H 5.559268 5.492110 6.269279 7.036579 7.090153 33 H 3.050320 3.544701 3.919483 3.900509 3.446010 34 H 3.196742 3.609163 4.993493 5.876981 5.634900 35 H 2.758512 4.040214 4.998742 5.055816 4.099573 36 H 7.296766 8.316042 9.604884 10.031225 9.209512 37 H 8.304557 9.118249 10.487077 11.128993 10.480187 38 H 10.013713 10.597191 11.981367 12.807216 12.337575 39 H 8.131750 8.174327 9.461598 10.592679 10.567080 40 H 5.898159 6.137404 7.480421 8.486089 8.320237 41 H 2.146048 1.081634 2.145979 3.402897 3.867490 42 H 3.908207 3.404896 2.147717 1.083160 2.162207 43 H 3.410134 3.868855 3.377243 2.162192 1.083385 44 H 2.752821 3.993114 4.928702 4.987991 4.059273 45 H 3.461362 4.469108 5.690037 6.121687 5.431057 46 H 3.332428 3.678454 4.770621 5.476025 5.248173 47 H 4.010117 4.742969 5.666631 5.989774 5.425290 48 H 2.668705 3.205872 3.956584 4.270751 3.875364 31 32 33 34 35 31 C 0.000000 32 H 6.399153 0.000000 33 H 2.983742 4.162755 0.000000 34 H 4.434726 5.026430 4.940797 0.000000 35 H 2.823933 7.125624 4.717523 3.490629 0.000000 36 H 7.846034 8.836518 8.537558 5.235123 5.212403 37 H 9.101536 8.416476 9.218545 5.621966 6.806312 38 H 10.990897 9.139061 10.837236 6.998930 8.928230 39 H 9.422372 7.415728 9.463985 4.995852 8.072154 40 H 7.124657 6.526342 7.564029 2.752202 5.623872 41 H 3.367023 5.154303 4.127970 3.169634 4.522698 42 H 3.386792 7.794906 4.662502 6.930405 6.063085 43 H 2.135614 7.882666 3.961439 6.556466 4.572275 44 H 2.821842 5.161069 2.695759 3.633801 2.562423 45 H 4.113921 4.605674 3.796517 2.540022 3.070406 46 H 4.258889 7.390227 6.180736 2.647550 3.061409 47 H 4.432508 8.586704 6.758149 3.888624 2.512385 48 H 3.076570 7.833212 5.640917 3.742572 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726900 2.457338 0.000000 39 H 6.291915 4.957372 4.303543 0.000000 40 H 4.747543 4.298134 4.956571 2.472068 0.000000 41 H 8.219133 8.789866 10.064685 7.332351 5.455059 42 H 11.095145 12.212062 13.878574 11.571094 9.507500 43 H 9.719594 11.124162 13.085650 11.528978 9.238516 44 H 5.985585 7.000140 8.945312 8.242365 6.075986 45 H 4.836486 5.447490 7.241202 6.598973 4.561468 46 H 5.816589 6.899034 8.475627 6.380666 4.040614 47 H 5.393052 7.007474 8.908466 7.556086 5.157909 48 H 6.714305 8.125824 9.936719 8.085653 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518444 0.000000 44 H 4.475941 5.984949 4.539058 0.000000 45 H 4.538470 7.176857 6.087651 1.771934 0.000000 46 H 3.518104 6.435872 6.082578 4.762078 4.411500 47 H 4.911887 6.909191 6.005674 4.906636 4.853132 48 H 3.563929 5.171957 4.573519 4.424006 4.756337 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774655 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729715 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4706672621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282109391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000003 0.000023 -0.000029 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 7.11D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1282 226. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 0.000002502 0.000001819 2 9 0.000000989 0.000000542 0.000001070 3 9 -0.000000038 -0.000001375 -0.000001217 4 8 0.000001244 -0.000001431 -0.000001998 5 7 0.000003009 -0.000003279 0.000003528 6 7 0.000000474 -0.000002580 -0.000001733 7 7 0.000005065 0.000000164 0.000001223 8 7 -0.000000863 -0.000000162 0.000003458 9 7 0.000000116 -0.000003990 -0.000001818 10 6 0.000000047 -0.000000437 -0.000003146 11 6 0.000000631 -0.000001719 -0.000000581 12 6 -0.000000937 0.000002729 -0.000000137 13 6 -0.000002410 -0.000000863 0.000003209 14 6 0.000001566 0.000001301 -0.000001703 15 6 -0.000001968 0.000001147 0.000000547 16 6 0.000002373 0.000000471 0.000002399 17 6 -0.000000724 0.000001134 0.000000236 18 6 0.000001682 0.000002505 -0.000003742 19 6 -0.000003177 -0.000000579 -0.000001883 20 6 -0.000001606 -0.000000592 -0.000003909 21 6 -0.000001196 0.000000311 0.000002810 22 6 0.000003281 -0.000002281 0.000000847 23 6 0.000002701 -0.000001939 -0.000003094 24 6 0.000000441 -0.000001046 0.000001614 25 6 -0.000000935 -0.000002033 -0.000002588 26 6 -0.000001863 0.000002454 0.000000719 27 6 0.000001313 -0.000000817 0.000000078 28 6 -0.000001810 0.000000939 -0.000001674 29 6 -0.000001689 0.000000264 -0.000000163 30 6 -0.000001100 0.000001777 0.000002239 31 6 -0.000002010 0.000003522 -0.000001380 32 1 0.000002376 -0.000002690 -0.000000681 33 1 0.000001484 0.000000240 -0.000001157 34 1 -0.000000220 -0.000002004 0.000002160 35 1 -0.000000641 0.000003395 0.000000567 36 1 0.000000550 0.000000805 0.000002269 37 1 0.000000355 0.000000101 0.000000168 38 1 0.000000781 -0.000001132 -0.000000550 39 1 -0.000001434 -0.000002359 -0.000001353 40 1 -0.000001426 -0.000000662 -0.000001274 41 1 -0.000001145 -0.000001049 -0.000000631 42 1 -0.000000263 0.000000901 -0.000000147 43 1 0.000000552 0.000001631 0.000001716 44 1 0.000001003 0.000000842 0.000002400 45 1 0.000001307 0.000000582 -0.000000375 46 1 -0.000001621 0.000001263 0.000000348 47 1 -0.000002004 0.000002013 0.000000940 48 1 -0.000001960 0.000001483 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005065 RMS 0.000001779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004031 RMS 0.000000902 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 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= -1.25D-09 DEPred=-1.63D-09 R= 7.67D-01 Trust test= 7.67D-01 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00002 0.00198 0.00269 0.00450 Eigenvalues --- 0.00556 0.00737 0.00907 0.01084 0.01490 Eigenvalues --- 0.01528 0.01663 0.01764 0.01850 0.01918 Eigenvalues --- 0.01988 0.02004 0.02081 0.02135 0.02156 Eigenvalues --- 0.02177 0.02231 0.02263 0.02306 0.02371 Eigenvalues --- 0.02423 0.02476 0.02517 0.02603 0.02727 Eigenvalues --- 0.02983 0.03344 0.03601 0.04225 0.04394 Eigenvalues --- 0.04723 0.04877 0.05094 0.05338 0.05396 Eigenvalues --- 0.05535 0.05722 0.06137 0.06233 0.06657 Eigenvalues --- 0.07561 0.08080 0.08151 0.08805 0.10586 Eigenvalues --- 0.11776 0.12679 0.12804 0.13208 0.13698 Eigenvalues --- 0.14018 0.14606 0.15021 0.15172 0.15482 Eigenvalues --- 0.15690 0.15868 0.16001 0.16022 0.17329 Eigenvalues --- 0.17548 0.17792 0.18515 0.19128 0.19293 Eigenvalues --- 0.20711 0.21161 0.21505 0.21657 0.22065 Eigenvalues --- 0.22526 0.22654 0.23437 0.23774 0.23878 Eigenvalues --- 0.24116 0.24583 0.24988 0.26331 0.26677 Eigenvalues --- 0.27179 0.27734 0.28823 0.29976 0.30151 Eigenvalues --- 0.30768 0.31292 0.33018 0.33792 0.33889 Eigenvalues --- 0.34042 0.34317 0.34546 0.34745 0.35049 Eigenvalues --- 0.35390 0.35431 0.35522 0.35619 0.35666 Eigenvalues --- 0.35813 0.35953 0.35980 0.36390 0.36652 Eigenvalues --- 0.36938 0.37434 0.37561 0.38450 0.39726 Eigenvalues --- 0.39971 0.41604 0.42715 0.43368 0.44029 Eigenvalues --- 0.44563 0.45466 0.45803 0.46953 0.47559 Eigenvalues --- 0.47989 0.48269 0.48852 0.49543 0.50144 Eigenvalues --- 0.50389 0.51542 0.52811 0.54599 0.59215 Eigenvalues --- 0.59627 0.63534 1.26277 Eigenvalue 1 is 9.49D-10 Eigenvector: D20 D22 D52 D15 D16 1 -0.27151 0.24541 -0.22997 0.19925 0.19195 D8 D70 D29 D32 D48 1 0.18583 0.15940 -0.15495 0.15203 -0.15132 Eigenvalue 2 is 2.45D-05 Eigenvector: D5 D7 D6 D36 D48 1 0.25158 0.23928 0.22272 -0.18987 0.18133 D57 D16 D33 D30 D50 1 -0.16644 0.16583 -0.16522 -0.16412 0.16410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-3.79228917D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00367 0.00439 0.48563 0.20021 0.30610 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 -0.00002 0.00000 -0.00002 2.95521 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00001 0.00000 0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90055 0.00000 0.00001 0.00000 0.00001 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93136 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 -0.00001 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90219 0.00000 0.00001 0.00000 0.00001 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92290 0.00000 -0.00001 0.00000 -0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89864 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10969 0.00000 0.00001 0.00000 0.00001 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00001 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09186 0.00000 -0.00002 0.00000 -0.00002 2.09185 A58 2.09281 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00001 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 -0.00001 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00001 0.00000 0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14184 0.00000 0.00002 0.00000 0.00002 3.14186 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00027 D2 3.12762 0.00000 -0.00002 0.00000 -0.00002 3.12760 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00806 D4 -3.11313 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 -0.00001 0.00000 -0.00001 1.26511 D6 -0.84827 0.00000 -0.00001 0.00000 -0.00001 -0.84828 D7 -2.94934 0.00000 -0.00001 0.00000 -0.00001 -2.94935 D8 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D9 3.08670 0.00000 0.00001 0.00000 0.00001 3.08671 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14005 0.00000 -0.00002 0.00000 -0.00002 -3.14007 D12 -3.08134 0.00000 -0.00001 0.00000 -0.00001 -3.08136 D13 0.06784 0.00000 -0.00002 0.00000 -0.00002 0.06782 D14 -1.58220 0.00000 0.00000 0.00000 0.00000 -1.58220 D15 2.55939 0.00000 -0.00002 0.00000 -0.00002 2.55938 D16 0.51572 0.00000 -0.00001 0.00000 -0.00001 0.51570 D17 1.48647 0.00000 0.00000 0.00000 0.00000 1.48647 D18 -0.65512 0.00000 -0.00002 0.00000 -0.00001 -0.65514 D19 -2.69880 0.00000 -0.00001 0.00000 -0.00001 -2.69881 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D23 -3.13532 0.00000 0.00000 0.00000 0.00000 -3.13532 D24 0.00408 0.00000 0.00001 0.00000 0.00001 0.00409 D25 3.13773 0.00000 0.00002 0.00000 0.00002 3.13775 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13584 0.00000 0.00002 0.00000 0.00002 -3.13582 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D30 0.95313 0.00000 0.00000 0.00000 0.00000 0.95312 D31 3.07522 0.00000 0.00000 0.00000 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0.00000 0.00001 2.04351 D51 -1.06624 0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13100 0.00000 0.00001 0.00000 0.00001 -2.13099 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00716 0.00000 -0.00004 0.00000 -0.00004 1.00712 D55 3.10361 0.00000 -0.00004 0.00000 -0.00004 3.10357 D56 -1.08911 0.00000 -0.00003 0.00000 -0.00004 -1.08915 D57 -1.13144 0.00000 -0.00003 0.00000 -0.00003 -1.13147 D58 0.96501 0.00000 -0.00003 0.00000 -0.00003 0.96498 D59 3.05547 0.00000 -0.00002 0.00000 -0.00003 3.05544 D60 3.08513 0.00000 -0.00004 0.00000 -0.00004 3.08509 D61 -1.10161 0.00000 -0.00004 0.00000 -0.00004 -1.10165 D62 0.98885 0.00000 -0.00003 0.00000 -0.00003 0.98882 D63 2.36966 0.00000 0.00002 0.00000 0.00003 2.36969 D64 -0.78753 0.00000 0.00001 0.00000 0.00001 -0.78752 D65 -1.76456 0.00000 0.00002 0.00000 0.00002 -1.76453 D66 1.36143 0.00000 0.00001 0.00000 0.00001 1.36144 D67 0.30963 0.00000 0.00003 0.00000 0.00003 0.30966 D68 -2.84757 0.00000 0.00002 0.00000 0.00002 -2.84755 D69 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0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13791 0.00000 0.00003 0.00000 0.00003 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00596 0.00000 0.00002 0.00000 0.00002 0.00599 D92 -3.13157 0.00000 -0.00001 0.00000 -0.00001 -3.13158 D93 -3.14152 0.00000 -0.00003 0.00000 -0.00003 -3.14155 D94 0.00324 0.00000 -0.00002 0.00000 -0.00002 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00001 0.00000 0.00001 3.14079 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D105 -0.02208 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10877 0.00000 -0.00001 0.00000 -0.00001 3.10876 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13914 0.00000 0.00001 0.00000 0.00001 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14026 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D121 3.13173 0.00000 0.00002 0.00000 0.00002 3.13175 D122 0.00069 0.00000 0.00002 0.00000 0.00002 0.00071 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.284001D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927844 6.677455 2 9 0 -2.006627 10.812462 2.835605 3 9 0 2.412496 9.468873 0.000275 4 8 0 1.072991 8.393392 4.471683 5 7 0 1.117140 11.170049 5.084231 6 7 0 2.152190 10.906928 5.913888 7 7 0 2.698840 12.551836 4.461763 8 7 0 -0.511451 7.358169 6.486300 9 7 0 3.789865 4.281587 11.978333 10 6 0 3.071496 11.760084 5.502114 11 6 0 1.463195 12.146033 4.227236 12 6 0 -0.104857 10.396223 5.145463 13 6 0 -0.064429 9.169050 4.193657 14 6 0 -1.365221 8.319593 4.372328 15 6 0 -1.373926 7.104414 3.433670 16 6 0 -1.499468 7.859421 5.800514 17 6 0 -2.209287 7.235683 8.040667 18 6 0 -0.890996 7.007040 7.765398 19 6 0 2.997843 4.743943 11.268247 20 6 0 0.109623 6.428802 8.681400 21 6 0 -0.108410 6.398265 10.064242 22 6 0 0.832822 5.843363 10.916332 23 6 0 2.017466 5.315889 10.389508 24 6 0 2.251192 5.348617 9.010403 25 6 0 1.300490 5.902348 8.167272 26 6 0 0.062704 9.652300 2.751561 27 6 0 1.188243 9.325190 1.997434 28 6 0 1.313645 9.799295 0.701840 29 6 0 0.353461 10.599918 0.105922 30 6 0 -0.775094 10.932400 0.846878 31 6 0 -0.898896 10.457704 2.141352 32 1 0 4.042815 11.817524 5.972710 33 1 0 0.793175 12.525545 3.469297 34 1 0 0.904150 7.946041 5.320582 35 1 0 -2.219748 8.957268 4.136012 36 1 0 -2.757814 7.022090 8.945887 37 1 0 -1.011555 6.825389 10.485912 38 1 0 0.658246 5.825201 11.985886 39 1 0 3.169850 4.940060 8.605231 40 1 0 1.475257 5.923979 7.098109 41 1 0 1.961436 8.705059 2.430496 42 1 0 0.486030 10.953352 -0.909336 43 1 0 -1.558322 11.555713 0.432444 44 1 0 -0.946314 11.045123 4.900992 45 1 0 -0.210031 10.061574 6.177804 46 1 0 -0.494876 6.482317 3.614806 47 1 0 -2.270641 6.503220 3.600053 48 1 0 -1.365154 7.426839 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649055 4.244137 4.790034 0.000000 5 N 5.471999 3.865503 5.515302 2.843763 0.000000 6 N 5.994166 5.174989 6.091517 3.092327 1.352365 7 N 7.660718 5.273635 5.430610 4.464990 2.190565 8 N 2.553176 5.243592 7.421122 2.764204 4.375904 9 N 9.348825 12.642828 13.125507 8.979874 10.105593 10 C 7.269423 5.813398 5.996178 4.048509 2.083812 11 C 6.607084 3.969220 5.092696 3.780784 1.344150 12 C 4.096431 3.020833 5.802586 2.419222 1.447699 13 C 4.035573 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997885 5.891251 2.441351 3.846300 15 C 3.717699 3.808886 5.631683 2.954037 5.045706 16 C 1.733227 4.215252 7.178898 2.944225 4.280183 17 C 1.717993 6.318788 9.539178 4.985106 5.940107 18 C 2.539595 6.326826 8.790381 4.077716 5.343399 19 C 8.191564 11.531743 12.232529 7.950900 9.114490 20 C 3.986055 7.607122 9.481940 4.744408 6.036070 21 C 4.704283 8.679951 10.819752 6.054168 7.005170 22 C 6.078598 9.902149 11.610339 6.934971 7.903658 23 C 6.760585 10.171877 11.195511 6.736743 7.951587 24 C 6.292508 9.279588 9.908831 5.590956 7.112662 25 C 4.975487 7.966989 8.980896 4.462559 6.106344 26 C 5.265280 2.373851 3.622808 2.358888 2.976029 27 C 6.429402 3.622389 2.346930 2.646402 3.596788 28 C 7.599784 4.074760 1.344933 4.030657 4.595970 29 C 7.843674 3.614742 2.351606 4.944325 5.068710 30 C 6.923994 2.342241 3.608238 4.795956 4.646740 31 C 5.600117 1.354588 4.065380 3.685128 3.637634 32 H 8.070173 6.888202 6.621486 4.774685 3.125410 33 H 6.765025 3.342920 4.898934 4.261193 2.133152 34 H 4.126562 4.781642 5.735834 0.974300 3.239669 35 H 2.848934 2.275571 6.230871 3.357494 4.114650 36 H 2.453863 7.229574 10.618042 6.047647 6.865364 37 H 4.432326 8.684130 11.342870 6.555525 7.251590 38 H 6.777277 10.756484 12.649450 7.951783 8.741328 39 H 7.114969 9.724690 9.753409 5.780012 7.444717 40 H 4.914971 7.361367 7.988989 3.627387 5.630738 41 H 6.571626 4.511184 2.587053 2.247869 3.719049 42 H 8.877844 4.500864 2.596602 5.987761 6.030597 43 H 7.363399 2.555109 4.506559 5.765374 5.380145 44 H 4.130593 2.333285 6.146804 3.360592 2.075338 45 H 3.542156 3.868059 6.737269 2.709211 2.045972 46 H 4.208271 4.652171 5.516988 2.616228 5.170362 47 H 3.467222 4.384478 6.609483 3.938573 5.954758 48 H 4.613241 3.474536 4.914449 3.348395 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473961 6.432643 0.000000 9 N 9.129874 11.228810 7.624245 0.000000 10 C 1.320060 1.359438 5.760468 9.918941 0.000000 11 C 2.203382 1.321551 5.650330 11.284609 2.088278 12 C 2.438351 3.602059 3.345584 9.962215 3.475131 13 C 3.300426 4.376159 2.955559 9.967148 4.273118 14 C 4.630647 5.868259 2.474294 10.036518 5.726941 15 C 5.748398 6.878866 3.182263 10.375179 6.761324 16 C 4.757600 6.437143 1.302970 8.885009 6.016472 17 C 6.084711 8.072158 2.305147 7.760265 7.402778 18 C 5.281874 7.385505 1.379651 6.862024 6.589023 19 C 8.207720 10.362471 6.482002 1.159868 9.081847 20 C 5.646664 7.874066 2.463316 5.387436 6.877727 21 C 6.531752 8.782645 3.726329 4.831213 7.724890 22 C 7.239120 9.494581 4.871026 3.508717 8.326644 23 C 7.163032 9.378771 5.079505 2.595292 8.156301 24 C 6.363413 8.530936 4.247540 3.509227 7.354448 25 C 5.554183 7.739629 2.868487 4.831981 6.674773 26 C 3.992538 4.275665 4.420517 11.307945 4.589240 27 C 4.332402 4.331982 5.187297 11.481494 4.664562 28 C 5.394021 4.861303 6.538352 12.795939 5.475159 29 C 6.087870 5.318283 7.208761 13.881078 6.152446 30 C 5.851857 5.268603 6.681894 13.747052 6.095288 31 C 4.872675 4.765858 5.351243 12.525777 5.362362 32 H 2.099311 2.151382 6.394604 9.639597 1.080842 33 H 3.231543 2.148776 6.124225 12.220748 3.147860 34 H 3.267486 5.017153 1.925725 8.129035 4.390588 35 H 5.106453 6.100782 3.316511 10.930665 6.141602 36 H 6.956516 8.969979 3.347934 7.718690 8.263717 37 H 6.897219 9.102174 4.065815 5.634880 8.115464 38 H 8.057603 10.296799 5.827833 3.491394 9.115147 39 H 6.624384 8.679245 4.887648 3.492251 7.493446 40 H 5.166275 7.237124 2.525515 5.645479 6.257420 41 H 4.125364 4.412199 4.937492 10.680423 4.472163 42 H 7.023861 6.024979 8.283461 14.883540 6.960038 43 H 6.650944 5.945679 7.440731 14.656861 6.868663 44 H 3.262788 3.968659 4.036822 10.874997 4.124963 45 H 2.522769 4.196156 2.737594 9.113373 3.756317 46 H 5.645344 6.910587 3.002144 9.651466 6.643475 47 H 6.656418 7.875534 3.486560 10.576434 7.732456 48 H 6.074519 6.861006 4.184777 11.331416 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760528 2.549244 1.563829 0.000000 15 C 5.839256 3.921323 2.560290 1.535518 0.000000 16 C 5.443126 2.968063 2.521202 1.506484 2.487518 17 C 7.220866 4.774918 4.810178 3.917144 4.683960 18 C 6.668587 4.355299 4.256152 3.668869 4.359652 19 C 10.330630 8.891765 8.888695 8.909281 9.277110 20 C 7.372819 5.318767 5.261092 4.931364 5.495093 21 C 8.341308 6.338617 6.491760 6.137504 6.787095 22 C 9.212221 7.410175 7.553781 7.333968 7.902544 23 C 9.215838 7.603555 7.587470 7.528031 7.942546 24 C 8.348921 6.779900 6.569539 6.589148 6.879262 25 C 7.384711 5.594751 5.322026 5.229788 5.568164 26 C 3.218337 2.512422 1.526216 2.538103 3.003482 27 C 3.606213 3.567815 2.533172 3.629260 3.682299 28 C 4.237684 4.702580 3.806453 4.778946 4.684903 29 C 4.539517 5.064437 4.351045 5.133807 5.126043 30 C 4.231980 4.383439 3.849075 4.427619 4.658709 31 C 3.575030 3.107887 2.562991 3.125097 3.624954 32 H 3.131939 4.461795 5.200855 6.636535 7.615852 33 H 1.080476 2.854822 3.539243 4.812917 5.838343 34 H 4.375828 2.655589 1.924541 2.487724 3.075452 35 H 4.872434 2.749972 2.166467 1.092105 2.154476 36 H 8.144775 5.732903 5.869195 4.953813 5.683877 37 H 8.579315 6.487938 6.781022 6.303461 7.067056 38 H 10.039796 8.262442 8.510136 8.263333 8.882933 39 H 8.602648 7.243163 6.914253 7.064388 7.216327 40 H 6.852446 5.129382 4.619195 4.608380 4.789508 41 H 3.913671 3.807971 2.725463 3.871168 3.833153 42 H 5.362994 6.109020 5.433900 6.185450 6.093887 43 H 4.886562 5.066510 4.698362 5.102201 5.371725 44 H 2.733438 1.090362 2.190364 2.807754 4.226709 45 H 3.308983 1.090311 2.180513 2.762011 4.198775 46 H 6.023851 4.220626 2.781885 2.169544 1.092036 47 H 6.795309 4.715335 3.510896 2.171498 1.092344 48 H 5.800465 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453545 2.420883 23 C 6.316427 5.202701 4.266743 1.435424 2.792145 24 C 5.538499 4.939360 3.764804 2.453768 2.421024 25 C 4.155892 3.756639 2.486857 3.720074 1.399873 26 C 3.866642 6.243127 5.748522 10.258702 6.749529 27 C 4.882181 7.240850 6.554881 10.498117 7.363959 28 C 6.137850 8.534726 7.908918 11.833937 8.745472 29 C 6.585746 8.991437 8.551317 12.879546 9.539208 30 C 5.874218 8.214209 7.955363 12.693974 9.079915 31 C 4.527828 6.848391 6.598260 11.451282 7.747348 32 H 6.812719 8.022374 7.120181 8.897765 7.200370 33 H 5.697675 7.608866 7.193526 11.235547 8.050065 34 H 2.452595 4.194873 3.175121 7.071895 3.772053 35 H 2.120056 4.267352 4.329135 9.790002 5.699094 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822886 2.753566 2.729236 4.584728 2.161153 38 H 6.859490 5.077101 4.648593 2.675413 3.403667 39 H 6.179938 5.875689 4.633378 2.675762 3.403989 40 H 3.778714 4.023039 2.686531 4.593560 2.150956 41 H 4.904078 7.143389 6.283376 9.740144 6.905386 42 H 7.650928 10.059242 9.629153 13.898183 10.611100 43 H 6.517839 8.773339 8.654939 13.585782 9.854570 44 H 3.356161 5.095536 4.951161 9.787910 6.059448 45 H 2.579627 3.931023 3.509180 8.029961 4.423484 46 H 2.771812 4.805727 4.202340 8.590471 5.102810 47 H 2.697409 4.501035 4.416712 9.468536 5.611710 48 H 3.440360 5.716466 5.412472 10.249640 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042376 8.997989 7.904700 6.702551 27 C 8.678801 9.581032 9.337506 8.131711 7.056582 28 C 10.061999 10.964325 10.698000 9.472051 8.421345 29 C 10.818288 11.820303 11.680840 10.510344 9.378134 30 C 10.293816 11.396385 11.419517 10.343122 9.121274 31 C 8.937343 10.064356 10.147685 9.121934 7.867673 32 H 7.958748 8.392499 8.116735 7.367784 6.879371 33 H 9.047083 10.005571 10.068135 9.183570 8.136036 34 H 5.091483 5.978190 5.818176 4.709130 3.526671 35 H 6.793390 8.061471 8.385692 7.534677 6.162440 36 H 2.942654 4.262008 5.272425 5.281554 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238910 9.026210 8.650750 7.392214 6.418928 42 H 11.896284 12.887151 12.719676 11.529530 10.419251 43 H 11.021481 12.176223 12.282703 11.252636 9.998045 44 H 6.996751 8.149106 8.469470 7.717608 6.493446 45 H 5.341775 6.429191 6.724710 6.024384 4.851682 46 H 6.461552 7.448713 7.319085 6.159435 4.927946 47 H 6.817037 7.974636 8.117531 7.145066 5.828680 48 H 7.844092 8.946233 8.938049 7.824662 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559252 5.492097 6.269266 7.036555 7.090123 33 H 3.050290 3.544677 3.919458 3.900472 3.445963 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758508 4.040209 4.998742 5.055822 4.099582 36 H 7.296780 8.316047 9.604892 10.031244 9.209541 37 H 8.304556 9.118244 10.487075 11.128995 10.480192 38 H 10.013697 10.597169 11.981347 12.807200 12.337562 39 H 8.131729 8.174296 9.461567 10.592653 10.567060 40 H 5.898150 6.137386 7.480405 8.486078 8.320232 41 H 2.146050 1.081635 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993138 4.928731 4.988018 4.059293 45 H 3.461363 4.469108 5.690041 6.121690 5.431059 46 H 3.332399 3.678411 4.770583 5.476000 5.248160 47 H 4.010130 4.742971 5.666644 5.989808 5.425336 48 H 2.668728 3.205894 3.956607 4.270778 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983707 4.162755 0.000000 34 H 4.434742 5.026417 4.940793 0.000000 35 H 2.823938 7.125603 4.717501 3.490635 0.000000 36 H 7.846063 8.836544 8.537597 5.235121 5.212420 37 H 9.101543 8.416475 9.218552 5.621958 6.806311 38 H 10.990888 9.139011 10.837209 6.998907 8.928226 39 H 9.422357 7.415641 9.463931 4.995822 8.072153 40 H 7.124655 6.526312 7.564007 2.752181 5.623872 41 H 3.367027 5.154304 4.127960 3.169631 4.522687 42 H 3.386795 7.794874 4.662462 6.930413 6.063095 43 H 2.135611 7.882628 3.961387 6.556478 4.572288 44 H 2.821865 5.161065 2.695779 3.633811 2.562414 45 H 4.113927 4.605662 3.796522 2.540022 3.070402 46 H 4.258873 7.390181 6.180683 2.647534 3.061409 47 H 4.432543 8.586678 6.758140 3.888605 2.512408 48 H 3.076591 7.833218 5.640908 3.742596 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291907 4.957375 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789855 10.064659 7.332314 5.455033 42 H 11.095168 12.212064 13.878557 11.571065 9.507489 43 H 9.719631 11.124169 13.085640 11.528960 9.238514 44 H 5.985607 7.000124 8.945274 8.242329 6.075973 45 H 4.836522 5.447488 7.241173 6.598932 4.561454 46 H 5.816586 6.899040 8.475640 6.380683 4.040615 47 H 5.393005 7.007435 8.908439 7.556071 5.157874 48 H 6.714286 8.125817 9.936723 8.085676 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984976 4.539072 0.000000 45 H 4.538471 7.176859 6.087651 1.771928 0.000000 46 H 3.518044 6.435851 6.082573 4.762065 4.411482 47 H 4.911866 6.909233 6.005734 4.906645 4.853122 48 H 3.563941 5.171989 4.573548 4.424022 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725091238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300527105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000018 -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 7.11D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001979 0.000001214 2 9 0.000000355 0.000001835 0.000001253 3 9 -0.000001721 -0.000000513 -0.000000634 4 8 -0.000000741 -0.000000547 0.000000057 5 7 0.000001435 -0.000000533 -0.000000140 6 7 0.000001629 -0.000000895 -0.000000592 7 7 0.000002028 -0.000001456 -0.000000321 8 7 -0.000000235 0.000000310 0.000000099 9 7 -0.000000096 -0.000003123 -0.000002028 10 6 0.000002479 -0.000001890 -0.000000382 11 6 0.000001666 -0.000000592 0.000000045 12 6 0.000000966 0.000000371 0.000000562 13 6 0.000000090 0.000000505 0.000000081 14 6 -0.000000654 0.000001090 0.000000776 15 6 -0.000001664 0.000001511 0.000000496 16 6 -0.000000211 0.000001101 0.000000735 17 6 0.000000179 0.000001281 0.000000957 18 6 -0.000000028 0.000000591 0.000000114 19 6 -0.000000016 -0.000002454 -0.000001488 20 6 0.000000001 -0.000000311 -0.000000084 21 6 0.000000478 -0.000000323 -0.000000116 22 6 0.000000406 -0.000001079 -0.000000624 23 6 -0.000000129 -0.000001803 -0.000001080 24 6 -0.000000658 -0.000001688 -0.000001334 25 6 -0.000000514 -0.000001021 -0.000000775 26 6 -0.000000379 0.000000628 0.000000236 27 6 -0.000000850 -0.000000019 -0.000000342 28 6 -0.000000923 -0.000000069 -0.000000174 29 6 -0.000000880 0.000000788 0.000000278 30 6 -0.000000279 0.000001327 0.000000718 31 6 -0.000000011 0.000001175 0.000000789 32 1 0.000002389 -0.000002388 -0.000001027 33 1 0.000001732 -0.000000058 0.000000388 34 1 -0.000000307 -0.000000221 -0.000000477 35 1 -0.000000291 0.000001814 0.000001064 36 1 0.000000441 0.000001488 0.000001041 37 1 0.000000951 0.000000170 0.000000293 38 1 0.000000890 -0.000001103 -0.000000468 39 1 -0.000000993 -0.000002258 -0.000001670 40 1 -0.000000987 -0.000000931 -0.000000803 41 1 -0.000001120 -0.000000563 -0.000000662 42 1 -0.000001034 0.000000779 0.000000286 43 1 -0.000000103 0.000001881 0.000001136 44 1 0.000001400 0.000000813 0.000000859 45 1 0.000001289 0.000000245 0.000000420 46 1 -0.000002028 0.000000748 0.000000049 47 1 -0.000002041 0.000001925 0.000000777 48 1 -0.000001929 0.000001483 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000354 RMS 0.000000064 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= -4.83D-10 DEPred=-5.28D-10 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00047 0.00144 0.00368 0.00470 Eigenvalues --- 0.00606 0.00871 0.01115 0.01266 0.01321 Eigenvalues --- 0.01334 0.01667 0.01831 0.01848 0.01998 Eigenvalues --- 0.02016 0.02058 0.02105 0.02133 0.02173 Eigenvalues --- 0.02204 0.02218 0.02275 0.02358 0.02409 Eigenvalues --- 0.02458 0.02579 0.02603 0.02645 0.02826 Eigenvalues --- 0.03428 0.03663 0.03669 0.04083 0.04368 Eigenvalues --- 0.04916 0.04939 0.05052 0.05328 0.05419 Eigenvalues --- 0.05566 0.05640 0.05924 0.06715 0.07066 Eigenvalues --- 0.08259 0.08433 0.08991 0.09751 0.11383 Eigenvalues --- 0.11571 0.12067 0.13181 0.13447 0.14102 Eigenvalues --- 0.14128 0.14599 0.14864 0.15339 0.15481 Eigenvalues --- 0.15656 0.15815 0.15923 0.16129 0.16711 Eigenvalues --- 0.17123 0.18130 0.18459 0.19813 0.20142 Eigenvalues --- 0.20320 0.20866 0.21403 0.21927 0.22265 Eigenvalues --- 0.22586 0.22851 0.23311 0.23825 0.24039 Eigenvalues --- 0.24381 0.24941 0.25569 0.26041 0.27241 Eigenvalues --- 0.27339 0.27967 0.29823 0.30013 0.30899 Eigenvalues --- 0.31232 0.31996 0.33293 0.33484 0.33881 Eigenvalues --- 0.34365 0.34454 0.34549 0.34849 0.35028 Eigenvalues --- 0.35351 0.35447 0.35503 0.35599 0.35657 Eigenvalues --- 0.35764 0.36070 0.36202 0.36575 0.36861 Eigenvalues --- 0.37304 0.37688 0.37775 0.38295 0.40143 Eigenvalues --- 0.41064 0.41863 0.43324 0.44048 0.44569 Eigenvalues --- 0.44962 0.46139 0.46500 0.47557 0.47865 Eigenvalues --- 0.48433 0.49241 0.49796 0.50459 0.51114 Eigenvalues --- 0.51571 0.51862 0.53590 0.55907 0.59411 Eigenvalues --- 0.60837 0.64581 1.28374 Eigenvalue 1 is 9.62D-10 Eigenvector: D36 D7 D20 D22 D33 1 -0.25530 -0.22573 -0.22051 0.21870 -0.21524 D38 D37 D67 D65 D35 1 -0.20479 -0.20479 0.17140 0.16940 -0.16472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-2.22604510D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.07041 0.03464 -0.00567 0.10699 -0.20637 Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 -0.00001 -0.00001 2.54006 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19183 0.00000 0.00000 -0.00001 -0.00001 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06048 0.00000 0.00000 0.00000 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00002 0.00002 2.78675 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00001 0.00001 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00002 0.00002 1.86056 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11308 0.00000 0.00000 -0.00001 -0.00001 2.11307 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15148 0.00000 0.00000 -0.00001 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90056 0.00000 0.00000 0.00003 0.00003 1.90058 A17 1.86036 0.00000 0.00000 -0.00003 -0.00003 1.86032 A18 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 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-0.00875 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.342978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927888 6.677464 2 9 0 -2.006614 10.812515 2.835641 3 9 0 2.412430 9.468825 0.000234 4 8 0 1.072988 8.393383 4.471690 5 7 0 1.117171 11.170040 5.084222 6 7 0 2.152240 10.906935 5.913863 7 7 0 2.698796 12.551912 4.461780 8 7 0 -0.511461 7.358151 6.486271 9 7 0 3.789841 4.281638 11.978387 10 6 0 3.071527 11.760099 5.502057 11 6 0 1.463167 12.146066 4.227261 12 6 0 -0.104820 10.396206 5.145502 13 6 0 -0.064414 9.169060 4.193671 14 6 0 -1.365211 8.319601 4.372319 15 6 0 -1.373881 7.104443 3.433637 16 6 0 -1.499477 7.859428 5.800502 17 6 0 -2.209279 7.235689 8.040654 18 6 0 -0.890990 7.007025 7.765367 19 6 0 2.997816 4.743976 11.268297 20 6 0 0.109628 6.428784 8.681386 21 6 0 -0.108433 6.398233 10.064224 22 6 0 0.832788 5.843352 10.916333 23 6 0 2.017443 5.315891 10.389538 24 6 0 2.251191 5.348607 9.010437 25 6 0 1.300509 5.902328 8.167283 26 6 0 0.062706 9.652312 2.751574 27 6 0 1.188229 9.325187 1.997427 28 6 0 1.313605 9.799272 0.701826 29 6 0 0.353422 10.599895 0.105911 30 6 0 -0.775114 10.932402 0.846887 31 6 0 -0.898896 10.457730 2.141377 32 1 0 4.042867 11.817541 5.972606 33 1 0 0.793124 12.525578 3.469347 34 1 0 0.904139 7.945991 5.320558 35 1 0 -2.219740 8.957274 4.135988 36 1 0 -2.757805 7.022095 8.945873 37 1 0 -1.011591 6.825342 10.485887 38 1 0 0.658182 5.825173 11.985882 39 1 0 3.169857 4.940044 8.605287 40 1 0 1.475299 5.923943 7.098126 41 1 0 1.961422 8.705054 2.430481 42 1 0 0.485964 10.953300 -0.909358 43 1 0 -1.558357 11.555705 0.432458 44 1 0 -0.946315 11.045092 4.901112 45 1 0 -0.209899 10.061541 6.177848 46 1 0 -0.494836 6.482348 3.614789 47 1 0 -2.270597 6.503237 3.599985 48 1 0 -1.365076 7.426876 2.390069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.727974 5.419685 0.000000 4 O 4.649043 4.244149 4.790052 0.000000 5 N 5.471991 3.865485 5.515321 2.843761 0.000000 6 N 5.994190 5.174982 6.091540 3.092344 1.352367 7 N 7.660699 5.273586 5.430730 4.465055 2.190557 8 N 2.553178 5.243588 7.421102 2.764186 4.375921 9 N 9.348826 12.642826 13.125559 8.979879 10.105580 10 C 7.269439 5.813364 5.996199 4.048530 2.083809 11 C 6.607049 3.969174 5.092787 3.780823 1.344144 12 C 4.096404 3.020860 5.802617 2.419205 1.447701 13 C 4.035566 2.883978 4.879501 1.404511 2.488603 14 C 2.848951 2.997898 5.891215 2.441338 3.846301 15 C 3.717757 3.808904 5.631581 2.953995 5.045677 16 C 1.733226 4.215248 7.178878 2.944219 4.280194 17 C 1.717991 6.318775 9.539153 4.985081 5.940108 18 C 2.539599 6.326814 8.790355 4.077684 5.343402 19 C 8.191567 11.531747 12.232585 7.950912 9.114489 20 C 3.986065 7.607122 9.481938 4.744391 6.036078 21 C 4.704270 8.679941 10.819758 6.054157 7.005188 22 C 6.078587 9.902140 11.610363 6.934968 7.903670 23 C 6.760592 10.171887 11.195558 6.736756 7.951599 24 C 6.292534 9.279617 9.908882 5.590979 7.112682 25 C 4.975525 7.967020 8.980922 4.462570 6.106363 26 C 5.265264 2.373863 3.622808 2.358892 2.976011 27 C 6.429391 3.622398 2.346929 2.646416 3.596782 28 C 7.599760 4.074761 1.344932 4.030670 4.595975 29 C 7.843649 3.614748 2.351595 4.944340 5.068724 30 C 6.923968 2.342244 3.608229 4.795967 4.646744 31 C 5.600094 1.354590 4.065379 3.685134 3.637617 32 H 8.070210 6.888167 6.621482 4.774703 3.125408 33 H 6.764967 3.342858 4.899044 4.261226 2.133146 34 H 4.126556 4.781658 5.735836 0.974293 3.239712 35 H 2.848950 2.275576 6.230822 3.357488 4.114664 36 H 2.453856 7.229558 10.618016 6.047621 6.865365 37 H 4.432301 8.684117 11.342876 6.555516 7.251622 38 H 6.777251 10.756469 12.649479 7.951782 8.741349 39 H 7.115008 9.724741 9.753486 5.780055 7.444748 40 H 4.915037 7.361428 7.989022 3.627417 5.630773 41 H 6.571621 4.511192 2.587055 2.247885 3.719040 42 H 8.877810 4.500865 2.596593 5.987775 6.030622 43 H 7.363361 2.555103 4.506555 5.765384 5.380158 44 H 4.130486 2.333344 6.146900 3.360587 2.075359 45 H 3.542204 3.868139 6.737272 2.709156 2.045948 46 H 4.208315 4.652192 5.516906 2.616182 5.170325 47 H 3.467311 4.384494 6.609361 3.938538 5.954745 48 H 4.613307 3.474572 4.914307 3.348348 5.237489 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.474017 6.432688 0.000000 9 N 9.129882 11.228856 7.624268 0.000000 10 C 1.320061 1.359438 5.760523 9.918982 0.000000 11 C 2.203383 1.321548 5.650347 11.284618 2.088276 12 C 2.438348 3.602056 3.345564 9.962160 3.475128 13 C 3.300428 4.376174 2.955547 9.967145 4.273111 14 C 4.630672 5.868272 2.474282 10.036532 5.726952 15 C 5.748391 6.878859 3.182250 10.375211 6.761298 16 C 4.757646 6.437164 1.302971 8.885028 6.016509 17 C 6.084746 8.072160 2.305144 7.760258 7.402815 18 C 5.281915 7.385529 1.379644 6.862029 6.589069 19 C 8.207742 10.362527 6.482029 1.159865 9.081902 20 C 5.646706 7.874107 2.463331 5.387432 6.877783 21 C 6.531809 8.782692 3.726341 4.831204 7.724967 22 C 7.239167 9.494632 4.871044 3.508714 8.326718 23 C 7.163073 9.378836 5.079535 2.595287 8.156371 24 C 6.363456 8.531016 4.247579 3.509215 7.354516 25 C 5.554227 7.739699 2.868528 4.831968 6.674835 26 C 3.992531 4.275682 4.420498 11.307950 4.589218 27 C 4.332403 4.332044 5.187283 11.481521 4.664551 28 C 5.394030 4.861382 6.538329 12.795971 5.475157 29 C 6.087884 5.318340 7.208740 13.881103 6.152443 30 C 5.851863 5.268616 6.681874 13.747064 6.095271 31 C 4.872666 4.765843 5.351225 12.525779 5.362331 32 H 2.099315 2.151378 6.394678 9.639671 1.080841 33 H 3.231541 2.148767 6.124221 12.220745 3.147854 34 H 3.267562 5.017251 1.925712 8.129049 4.390665 35 H 5.106489 6.100784 3.316511 10.930684 6.141619 36 H 6.956552 8.969976 3.347930 7.718673 8.263756 37 H 6.897292 9.102222 4.065826 5.634868 8.115556 38 H 8.057663 10.296856 5.827847 3.491396 9.115238 39 H 6.624431 8.679348 4.887696 3.492231 7.493521 40 H 5.166327 7.237212 2.525576 5.645460 6.257483 41 H 4.125365 4.412280 4.937482 10.680460 4.472159 42 H 7.023886 6.025056 8.283435 14.883570 6.960050 43 H 6.650957 5.945689 7.440706 14.656867 6.868656 44 H 3.262790 3.968671 4.036752 10.874893 4.124975 45 H 2.522713 4.196111 2.737587 9.113256 3.756268 46 H 5.645328 6.910593 3.002119 9.651494 6.643447 47 H 6.656432 7.875534 3.486558 10.576485 7.732449 48 H 6.074491 6.860979 4.184765 11.331440 6.938640 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346221 1.553545 0.000000 14 C 4.760525 2.549252 1.563831 0.000000 15 C 5.839234 3.921314 2.560274 1.535516 0.000000 16 C 5.443126 2.968053 2.521200 1.506484 2.487535 17 C 7.220847 4.774884 4.810161 3.917141 4.683986 18 C 6.668583 4.355262 4.256130 3.668858 4.359652 19 C 10.330648 8.891719 8.888698 8.909300 9.277147 20 C 7.372829 5.318730 5.261082 4.931369 5.495106 21 C 8.341322 6.338582 6.491749 6.137502 6.787104 22 C 9.212235 7.410133 7.553773 7.333971 7.902562 23 C 9.215866 7.603520 7.587477 7.528051 7.942579 24 C 8.348965 6.779879 6.569560 6.589181 6.879303 25 C 7.384748 5.594734 5.322043 5.229821 5.568200 26 C 3.218346 2.512436 1.526216 2.538085 3.003436 27 C 3.606260 3.567834 2.533176 3.629238 3.682229 28 C 4.237747 4.702608 3.806453 4.778912 4.684813 29 C 4.539571 5.064480 4.351053 5.133778 5.125965 30 C 4.231998 4.383480 3.849083 4.427597 4.658655 31 C 3.575015 3.107912 2.562995 3.125083 3.624925 32 H 3.131934 4.461793 5.200847 6.636551 7.615827 33 H 1.080472 2.854825 3.539241 4.812900 5.838312 34 H 4.375894 2.655597 1.924543 2.487708 3.075394 35 H 4.872426 2.750006 2.166475 1.092107 2.154474 36 H 8.144752 5.732868 5.869177 4.953810 5.683905 37 H 8.579332 6.487913 6.781013 6.303458 7.067064 38 H 10.039815 8.262403 8.510127 8.263331 8.882945 39 H 8.602712 7.243156 6.914292 7.064437 7.216381 40 H 6.852506 5.129390 4.619238 4.608438 4.789560 41 H 3.913725 3.807977 2.725464 3.871149 3.833083 42 H 5.363065 6.109068 5.433906 6.185413 6.093795 43 H 4.886580 5.066557 4.698368 5.102173 5.371670 44 H 2.733463 1.090364 2.190369 2.807738 4.226702 45 H 3.308956 1.090312 2.180515 2.762071 4.198807 46 H 6.023837 4.220602 2.781868 2.169540 1.092034 47 H 6.795292 4.715339 3.510886 2.171498 1.092346 48 H 5.800430 4.242355 2.824873 2.173999 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431285 0.000000 18 C 2.226554 1.366000 0.000000 19 C 7.734886 6.613634 5.702168 0.000000 20 C 3.596588 2.537511 1.474682 4.227567 0.000000 21 C 4.716928 3.034752 2.503550 3.719562 1.400259 22 C 5.972917 4.411610 3.775464 2.453539 2.420884 23 C 6.316451 5.202698 4.266754 1.435422 2.792145 24 C 5.538539 4.939368 3.764818 2.453765 2.421023 25 C 4.155937 3.756661 2.486878 3.720070 1.399877 26 C 3.866628 6.243104 5.748495 10.258714 6.749518 27 C 4.882172 7.240833 6.554858 10.498150 7.363955 28 C 6.137828 8.534698 7.908888 11.833973 8.745463 29 C 6.585725 8.991410 8.551289 12.879576 9.539202 30 C 5.874196 8.214183 7.955337 12.693992 9.079907 31 C 4.527811 6.848366 6.598234 11.451289 7.747338 32 H 6.812771 8.022438 7.120253 8.897854 7.200455 33 H 5.697654 7.608823 7.193501 11.235552 8.050056 34 H 2.452592 4.194856 3.175096 7.071915 3.772045 35 H 2.120060 4.267362 4.329138 9.790026 5.699110 36 H 3.489681 1.079780 2.208805 6.611404 2.940092 37 H 4.822883 2.753545 2.729246 4.584713 2.161160 38 H 6.859490 5.077077 4.648597 2.675407 3.403667 39 H 6.179992 5.875705 4.633396 2.675755 3.403990 40 H 3.778785 4.023078 2.686559 4.593551 2.150962 41 H 4.904075 7.143376 6.283356 9.740187 6.905386 42 H 7.650899 10.059209 9.629120 13.898216 10.611091 43 H 6.517809 8.773305 8.654908 13.585793 9.854557 44 H 3.356091 5.095424 4.951061 9.787813 6.059355 45 H 2.579671 3.931031 3.509155 8.029857 4.423428 46 H 2.771822 4.805738 4.202324 8.590503 5.102808 47 H 2.697436 4.501088 4.416733 9.468590 5.611742 48 H 3.440381 5.716497 5.412473 10.249669 6.538471 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407622 1.399691 0.000000 24 C 2.789267 2.426743 1.399153 0.000000 25 C 2.414420 2.789178 2.407555 1.386114 0.000000 26 C 8.005820 9.042372 8.998002 7.904727 6.702570 27 C 8.678802 9.581044 9.337537 8.131752 7.056607 28 C 10.061996 10.964336 10.698031 9.472091 8.421366 29 C 10.818284 11.820310 11.680867 10.510382 9.378157 30 C 10.293806 11.396382 11.419535 10.343154 9.121297 31 C 8.937329 10.064346 10.147695 9.121961 7.867695 32 H 7.958864 8.392614 8.116839 7.367877 6.879453 33 H 9.047074 10.005564 10.068147 9.183602 8.136061 34 H 5.091485 5.978200 5.818198 4.709157 3.526686 35 H 6.793400 8.061483 8.385719 7.534717 6.162482 36 H 2.942632 4.261984 5.272409 5.281551 4.281355 37 H 1.084397 2.133382 3.385671 3.873428 3.402012 38 H 2.146827 1.083860 2.157607 3.408528 3.873013 39 H 3.873242 3.408635 2.157052 1.083982 2.147627 40 H 3.395717 3.872728 3.390729 2.142418 1.083567 41 H 8.238917 9.026230 8.650789 7.392261 6.418954 42 H 11.896278 12.887158 12.719704 11.529568 10.419272 43 H 11.021465 12.176214 12.282714 11.252664 9.998065 44 H 6.996647 8.148999 8.469382 7.717547 6.493390 45 H 5.341726 6.429118 6.724625 6.024306 4.851622 46 H 6.461547 7.448721 7.319112 6.159468 4.927970 47 H 6.817064 7.974672 8.117581 7.145119 5.828731 48 H 7.844100 8.946247 8.938076 7.824696 6.542614 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385301 0.000000 29 C 2.825237 2.428912 1.384941 0.000000 30 C 2.443033 2.785965 2.380708 1.390396 0.000000 31 C 1.394890 2.378963 2.720484 2.394083 1.384319 32 H 5.559222 5.492071 6.269243 7.036532 7.090093 33 H 3.050306 3.544737 3.919543 3.900551 3.445994 34 H 3.196751 3.609168 4.993496 5.876993 5.634916 35 H 2.758485 4.040181 4.998696 5.055778 4.099545 36 H 7.296757 8.316028 9.604864 10.031217 9.209514 37 H 8.304545 9.118245 10.487071 11.128990 10.480181 38 H 10.013691 10.597183 11.981359 12.807207 12.337558 39 H 8.131778 8.174359 9.461631 10.592715 10.567115 40 H 5.898191 6.137426 7.480440 8.486118 8.320277 41 H 2.146048 1.081633 2.145980 3.402898 3.867491 42 H 3.908215 3.404897 2.147716 1.083159 2.162210 43 H 3.410139 3.868859 3.377244 2.162199 1.083387 44 H 2.752902 3.993211 4.928824 4.988133 4.059402 45 H 3.461378 4.469105 5.690050 6.121730 5.431116 46 H 3.332366 3.678356 4.770514 5.475944 5.248126 47 H 4.010084 4.742897 5.666540 5.989711 5.425267 48 H 2.668672 3.205794 3.956483 4.270674 3.875329 31 32 33 34 35 31 C 0.000000 32 H 6.399096 0.000000 33 H 2.983695 4.162746 0.000000 34 H 4.434745 5.026498 4.940843 0.000000 35 H 2.823911 7.125626 4.717474 3.490633 0.000000 36 H 7.846037 8.836614 8.537550 5.235105 5.212429 37 H 9.101527 8.416608 9.218542 5.621966 6.806319 38 H 10.990876 9.139149 10.837204 6.998921 8.928232 39 H 9.422406 7.415734 9.463987 4.995862 8.072207 40 H 7.124702 6.526385 7.564058 2.752208 5.623937 41 H 3.367028 5.154283 4.128022 3.169632 4.522664 42 H 3.386800 7.794864 4.662559 6.930414 6.063042 43 H 2.135613 7.882608 3.961415 6.556481 4.572243 44 H 2.821946 5.161077 2.695818 3.633805 2.562423 45 H 4.113974 4.605613 3.796513 2.539996 3.070515 46 H 4.258858 7.390151 6.180666 2.647457 3.061405 47 H 4.432507 8.586675 6.758110 3.888555 2.512406 48 H 3.076563 7.833157 5.640871 3.742537 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726864 2.457328 0.000000 39 H 6.291909 4.957370 4.303532 0.000000 40 H 4.747555 4.298147 4.956571 2.472068 0.000000 41 H 8.219111 8.789863 10.064682 7.332383 5.455071 42 H 11.095134 12.212057 13.878565 11.571128 9.507524 43 H 9.719595 11.124151 13.085627 11.529012 9.238557 44 H 5.985490 7.000019 8.945162 8.242293 6.075957 45 H 4.836530 5.447467 7.241107 6.598859 4.561416 46 H 5.816598 6.899034 8.475643 6.380733 4.040654 47 H 5.393061 7.007461 8.908467 7.556134 5.157936 48 H 6.714321 8.125827 9.936732 8.085721 5.700205 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950470 2.518454 0.000000 44 H 4.476017 5.985099 4.539183 0.000000 45 H 4.538441 7.176904 6.087723 1.771930 0.000000 46 H 3.517984 6.435782 6.082537 4.762047 4.411472 47 H 4.911794 6.909115 6.005659 4.906639 4.853183 48 H 3.563841 5.171870 4.573491 4.424046 4.756381 46 47 48 46 H 0.000000 47 H 1.775945 0.000000 48 H 1.774652 1.771151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729715 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4714989397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4290425134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000062 -0.000002 0.000026 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3192 1813. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001396 0.000000454 -0.000000505 2 9 0.000002874 0.000000599 0.000001237 3 9 0.000000348 -0.000001295 -0.000000385 4 8 0.000006500 0.000001052 -0.000008274 5 7 -0.000003779 0.000001443 0.000005988 6 7 0.000005718 -0.000006185 -0.000009972 7 7 0.000010387 -0.000007545 -0.000006659 8 7 0.000001825 -0.000000488 -0.000000658 9 7 0.000004394 -0.000005501 0.000002600 10 6 -0.000002282 0.000007166 0.000007479 11 6 0.000001018 0.000001658 0.000000649 12 6 0.000001949 0.000001779 0.000002221 13 6 -0.000005082 -0.000003017 0.000001299 14 6 -0.000003364 0.000005030 -0.000000787 15 6 -0.000004610 -0.000001723 0.000001019 16 6 0.000001296 0.000000562 -0.000002233 17 6 0.000003663 0.000001058 0.000000909 18 6 -0.000003003 -0.000001461 0.000009209 19 6 -0.000003076 -0.000001836 -0.000005287 20 6 -0.000001741 -0.000001348 -0.000003702 21 6 -0.000003765 0.000003903 -0.000001201 22 6 -0.000001421 -0.000002798 0.000002351 23 6 0.000003064 -0.000002175 -0.000003318 24 6 0.000002866 -0.000003204 -0.000000690 25 6 -0.000006276 0.000001530 -0.000000564 26 6 -0.000001083 0.000006661 -0.000001014 27 6 -0.000003802 0.000000247 0.000002277 28 6 0.000000981 -0.000000230 -0.000003000 29 6 -0.000005980 0.000001654 0.000003061 30 6 -0.000001891 0.000000304 0.000003890 31 6 0.000001687 0.000000353 -0.000001644 32 1 0.000002596 -0.000002208 0.000000346 33 1 -0.000000785 0.000001390 -0.000000864 34 1 -0.000002611 -0.000001685 0.000005140 35 1 0.000001222 0.000001340 0.000001771 36 1 0.000000714 0.000001741 0.000001809 37 1 0.000002051 -0.000000220 -0.000001605 38 1 0.000001021 -0.000000036 -0.000000050 39 1 -0.000001389 -0.000001613 -0.000001514 40 1 -0.000001104 -0.000000220 -0.000002487 41 1 0.000000011 -0.000001690 -0.000000295 42 1 -0.000000190 0.000001233 -0.000000743 43 1 0.000001884 0.000001522 0.000001611 44 1 0.000004094 0.000001232 -0.000000008 45 1 -0.000001577 -0.000002071 -0.000001079 46 1 -0.000000873 -0.000000041 0.000000257 47 1 -0.000001373 0.000002686 0.000000442 48 1 -0.000002500 0.000001994 0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010387 RMS 0.000003184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007443 RMS 0.000001829 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 2.39D-09 DEPred=-2.34D-11 R=-1.02D+02 Trust test=-1.02D+02 RLast= 3.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00093 0.00165 0.00256 0.00436 Eigenvalues --- 0.00542 0.00758 0.00871 0.01102 0.01128 Eigenvalues --- 0.01432 0.01571 0.01757 0.01802 0.01903 Eigenvalues --- 0.01971 0.02009 0.02088 0.02112 0.02176 Eigenvalues --- 0.02190 0.02224 0.02246 0.02305 0.02325 Eigenvalues --- 0.02442 0.02478 0.02594 0.02606 0.02686 Eigenvalues --- 0.03062 0.03293 0.03538 0.04011 0.04298 Eigenvalues --- 0.04694 0.04871 0.05018 0.05223 0.05358 Eigenvalues --- 0.05561 0.05596 0.05903 0.06300 0.07120 Eigenvalues --- 0.07426 0.08222 0.08412 0.08874 0.11081 Eigenvalues --- 0.11729 0.12104 0.13240 0.13351 0.13791 Eigenvalues --- 0.14120 0.14453 0.14617 0.14904 0.15448 Eigenvalues --- 0.15788 0.15839 0.15867 0.16085 0.16729 Eigenvalues --- 0.17001 0.17587 0.18357 0.19604 0.19705 Eigenvalues --- 0.20605 0.21054 0.21329 0.21692 0.22118 Eigenvalues --- 0.22412 0.22675 0.23219 0.23793 0.23864 Eigenvalues --- 0.24039 0.24630 0.25238 0.25459 0.25829 Eigenvalues --- 0.27166 0.27524 0.28715 0.29440 0.29731 Eigenvalues --- 0.30921 0.31347 0.32864 0.33442 0.33677 Eigenvalues --- 0.33960 0.34081 0.34653 0.34745 0.35062 Eigenvalues --- 0.35340 0.35441 0.35513 0.35552 0.35699 Eigenvalues --- 0.35724 0.36051 0.36090 0.36134 0.36434 Eigenvalues --- 0.36940 0.37258 0.38146 0.38365 0.38880 Eigenvalues --- 0.41141 0.41379 0.43152 0.43724 0.44517 Eigenvalues --- 0.44891 0.45924 0.46311 0.46721 0.47934 Eigenvalues --- 0.48173 0.49085 0.49276 0.49755 0.50122 Eigenvalues --- 0.50840 0.51917 0.52734 0.53793 0.59243 Eigenvalues --- 0.60075 0.63562 1.26985 Eigenvalue 1 is 4.17D-09 Eigenvector: D76 D75 D19 D40 D46 1 0.25632 0.22035 -0.20645 -0.19663 -0.18188 D74 D6 D4 A84 D41 1 0.18142 0.16180 -0.16032 0.15371 -0.15214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-1.68010041D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00538 0.37690 0.02227 0.00339 0.59206 Iteration 1 RMS(Cart)= 0.00004604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65414 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00001 0.00001 0.00000 0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54006 0.00000 0.00001 0.00000 0.00001 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49736 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19183 0.00001 0.00001 0.00000 0.00001 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06049 0.00000 -0.00001 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 -0.00001 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00002 0.00000 -0.00002 2.78673 R32 2.71255 0.00000 0.00001 0.00000 0.00001 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 -0.00001 0.00000 -0.00001 2.64538 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00001 0.00001 0.00000 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86056 0.00000 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0.00001 0.00000 0.00001 1.91350 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92946 A23 1.86968 0.00000 -0.00001 0.00000 -0.00001 1.86967 A24 1.91499 0.00000 -0.00001 0.00000 -0.00001 1.91498 A25 1.90813 0.00000 -0.00002 0.00000 -0.00002 1.90811 A26 1.92753 0.00000 0.00002 0.00000 0.00002 1.92755 A27 1.94413 0.00000 0.00002 0.00000 0.00002 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92878 A36 1.89864 0.00000 0.00001 0.00000 0.00001 1.89865 A37 1.89669 0.00000 0.00001 0.00000 0.00001 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14647 0.00000 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0.00000 0.00000 0.00000 2.09851 A60 2.08786 0.00000 0.00000 0.00000 -0.00001 2.08785 A61 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13828 0.00000 -0.00001 0.00000 -0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00001 2.06199 A76 2.10260 0.00000 -0.00001 0.00000 -0.00001 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 -0.00001 0.00000 -0.00001 2.11826 A80 2.08327 0.00000 0.00001 0.00000 0.00001 2.08328 A81 2.08376 0.00000 -0.00001 0.00000 -0.00001 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00001 0.00000 -0.00002 3.14152 A85 3.14186 0.00000 0.00000 0.00000 -0.00001 3.14186 D1 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00001 3.12760 D3 0.00808 0.00000 -0.00001 0.00000 -0.00002 0.00806 D4 -3.11311 0.00000 -0.00001 0.00001 -0.00001 -3.11312 D5 1.26514 0.00000 -0.00003 -0.00001 -0.00005 1.26509 D6 -0.84825 0.00000 -0.00003 -0.00001 -0.00004 -0.84829 D7 -2.94929 0.00000 -0.00006 -0.00001 -0.00007 -2.94936 D8 0.00500 0.00000 0.00006 0.00000 0.00006 0.00506 D9 3.08672 0.00000 -0.00001 0.00001 -0.00001 3.08671 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14006 D12 -3.08143 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0.00001 -0.00005 0.95313 D31 3.07527 0.00000 -0.00004 0.00001 -0.00003 3.07524 D32 -1.09160 0.00000 -0.00004 0.00001 -0.00003 -1.09163 D33 3.07723 0.00000 -0.00009 0.00000 -0.00008 3.07715 D34 -1.08387 0.00000 -0.00008 0.00001 -0.00007 -1.08394 D35 1.03244 0.00000 -0.00007 0.00000 -0.00007 1.03238 D36 -1.11080 0.00000 -0.00010 0.00000 -0.00010 -1.11090 D37 1.01129 0.00000 -0.00009 0.00001 -0.00008 1.01121 D38 3.12760 0.00000 -0.00008 0.00000 -0.00008 3.12752 D39 -1.04248 0.00000 -0.00001 0.00000 -0.00001 -1.04249 D40 1.08933 0.00000 -0.00002 0.00000 -0.00002 1.08931 D41 -3.13072 0.00000 -0.00002 0.00000 -0.00002 -3.13074 D42 3.12821 0.00000 -0.00002 0.00000 -0.00002 3.12819 D43 -1.02317 0.00000 -0.00003 0.00000 -0.00003 -1.02320 D44 1.03997 0.00000 -0.00003 0.00000 -0.00003 1.03993 D45 1.02361 0.00000 0.00000 0.00000 0.00000 1.02362 D46 -3.12777 0.00000 -0.00001 0.00000 -0.00001 -3.12777 D47 -1.06463 0.00000 -0.00001 0.00000 -0.00001 -1.06464 D48 -0.02871 0.00000 0.00000 0.00000 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0.00000 0.00002 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11606 0.00000 0.00001 0.00000 0.00001 -3.11605 D88 0.01590 0.00000 -0.00002 0.00000 -0.00002 0.01589 D89 3.13793 0.00000 0.00001 -0.00001 0.00000 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00595 0.00000 0.00004 -0.00001 0.00003 0.00598 D92 -3.13161 0.00000 0.00003 0.00000 0.00003 -3.13158 D93 -3.14153 0.00000 -0.00002 0.00001 -0.00001 -3.14154 D94 0.00325 0.00000 -0.00002 0.00000 -0.00002 0.00323 D95 -0.00397 0.00000 -0.00001 0.00000 -0.00001 -0.00399 D96 3.14080 0.00000 -0.00002 0.00000 -0.00002 3.14078 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 -0.00001 -3.13505 D99 3.13838 0.00000 0.00001 0.00001 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10971 0.00000 0.00002 0.00000 0.00002 -3.10969 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00175 0.00000 0.00002 0.00000 0.00002 0.00177 D104 3.13870 0.00000 0.00001 0.00000 0.00001 3.13871 D105 -0.02209 0.00000 -0.00001 0.00001 0.00000 -0.02209 D106 3.10879 0.00000 -0.00003 0.00000 -0.00002 3.10877 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13916 0.00000 -0.00002 0.00000 -0.00002 3.13915 D110 -0.00044 0.00000 -0.00001 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 -0.00001 0.00000 -0.00001 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14026 0.00000 -0.00002 0.00000 -0.00002 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14038 0.00000 0.00001 0.00000 0.00002 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 -0.00001 3.13175 D122 0.00069 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.530408D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927841 6.677452 2 9 0 -2.006625 10.812456 2.835617 3 9 0 2.412493 9.468886 0.000271 4 8 0 1.072994 8.393382 4.471681 5 7 0 1.117146 11.170041 5.084228 6 7 0 2.152199 10.906927 5.913882 7 7 0 2.698834 12.551837 4.461755 8 7 0 -0.511450 7.358170 6.486298 9 7 0 3.789859 4.281605 11.978345 10 6 0 3.071499 11.760088 5.502106 11 6 0 1.463190 12.146027 4.227233 12 6 0 -0.104848 10.396212 5.145468 13 6 0 -0.064423 9.169043 4.193659 14 6 0 -1.365218 8.319591 4.372327 15 6 0 -1.373927 7.104414 3.433667 16 6 0 -1.499468 7.859419 5.800512 17 6 0 -2.209287 7.235685 8.040666 18 6 0 -0.890997 7.007042 7.765396 19 6 0 2.997839 4.743952 11.268252 20 6 0 0.109621 6.428801 8.681399 21 6 0 -0.108413 6.398267 10.064239 22 6 0 0.832818 5.843364 10.916330 23 6 0 2.017461 5.315889 10.389507 24 6 0 2.251188 5.348614 9.010401 25 6 0 1.300486 5.902345 8.167270 26 6 0 0.062709 9.652299 2.751564 27 6 0 1.188247 9.325193 1.997433 28 6 0 1.313643 9.799302 0.701840 29 6 0 0.353457 10.599925 0.105928 30 6 0 -0.775098 10.932400 0.846886 31 6 0 -0.898896 10.457699 2.141359 32 1 0 4.042822 11.817532 5.972695 33 1 0 0.793165 12.525534 3.469297 34 1 0 0.904161 7.946038 5.320585 35 1 0 -2.219742 8.957272 4.136010 36 1 0 -2.757814 7.022089 8.945885 37 1 0 -1.011557 6.825395 10.485908 38 1 0 0.658241 5.825201 11.985884 39 1 0 3.169848 4.940060 8.605231 40 1 0 1.475254 5.923975 7.098107 41 1 0 1.961443 8.705063 2.430493 42 1 0 0.486024 10.953364 -0.909328 43 1 0 -1.558329 11.555713 0.432456 44 1 0 -0.946308 11.045110 4.901001 45 1 0 -0.210017 10.061564 6.177810 46 1 0 -0.494882 6.482312 3.614807 47 1 0 -2.270646 6.503225 3.600046 48 1 0 -1.365149 7.426841 2.390100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904432 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649058 4.244134 4.790040 0.000000 5 N 5.472000 3.865496 5.515295 2.843765 0.000000 6 N 5.994176 5.174983 6.091512 3.092335 1.352364 7 N 7.660719 5.273625 5.430600 4.464998 2.190564 8 N 2.553177 5.243577 7.421126 2.764201 4.375898 9 N 9.348822 12.642812 13.125521 8.979870 10.105582 10 C 7.269431 5.813391 5.996172 4.048520 2.083813 11 C 6.607080 3.969210 5.092688 3.780788 1.344149 12 C 4.096430 3.020832 5.802585 2.419221 1.447698 13 C 4.035573 2.883960 4.879500 1.404516 2.488616 14 C 2.848938 2.997875 5.891253 2.441351 3.846297 15 C 3.717698 3.808877 5.631689 2.954037 5.045703 16 C 1.733228 4.215238 7.178901 2.944226 4.280181 17 C 1.717993 6.318773 9.539182 4.985106 5.940104 18 C 2.539594 6.326809 8.790386 4.077714 5.343394 19 C 8.191562 11.531726 12.232540 7.950895 9.114482 20 C 3.986054 7.607107 9.481947 4.744406 6.036066 21 C 4.704281 8.679933 10.819757 6.054165 7.005165 22 C 6.078596 9.902132 11.610346 6.934967 7.903654 23 C 6.760583 10.171861 11.195520 6.736738 7.951582 24 C 6.292507 9.279574 9.908840 5.590951 7.112658 25 C 4.975486 7.966975 8.980905 4.462555 6.106340 26 C 5.265279 2.373852 3.622808 2.358887 2.976021 27 C 6.429405 3.622390 2.346931 2.646405 3.596780 28 C 7.599784 4.074760 1.344933 4.030661 4.595962 29 C 7.843669 3.614742 2.351604 4.944327 5.068701 30 C 6.923984 2.342242 3.608236 4.795956 4.646733 31 C 5.600109 1.354588 4.065379 3.685127 3.637628 32 H 8.070186 6.888195 6.621477 4.774696 3.125411 33 H 6.765014 3.342904 4.898925 4.261193 2.133150 34 H 4.126571 4.781640 5.735841 0.974299 3.239664 35 H 2.848938 2.275554 6.230865 3.357492 4.114642 36 H 2.453864 7.229560 10.618047 6.047647 6.865364 37 H 4.432324 8.684110 11.342872 6.555521 7.251584 38 H 6.777276 10.756468 12.649457 7.951781 8.741325 39 H 7.114968 9.724677 9.753420 5.780005 7.444711 40 H 4.914970 7.361354 7.988998 3.627381 5.630733 41 H 6.571633 4.511185 2.587054 2.247874 3.719041 42 H 8.877838 4.500863 2.596600 5.987763 6.030587 43 H 7.363386 2.555110 4.506557 5.765374 5.380139 44 H 4.130584 2.333283 6.146802 3.360588 2.075336 45 H 3.542163 3.868060 6.737271 2.709211 2.045972 46 H 4.208265 4.652165 5.517003 2.616229 5.170361 47 H 3.467221 4.384464 6.609488 3.938575 5.954755 48 H 4.613242 3.474531 4.914449 3.348391 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473965 6.432642 0.000000 9 N 9.129871 11.228811 7.624244 0.000000 10 C 1.320059 1.359439 5.760473 9.918943 0.000000 11 C 2.203380 1.321551 5.650323 11.284603 2.088278 12 C 2.438350 3.602057 3.345571 9.962197 3.475130 13 C 3.300427 4.376159 2.955552 9.967140 4.273120 14 C 4.630651 5.868257 2.474292 10.036516 5.726944 15 C 5.748403 6.878864 3.182265 10.375185 6.761328 16 C 4.757607 6.437142 1.302970 8.885007 6.016478 17 C 6.084717 8.072158 2.305149 7.760261 7.402784 18 C 5.281879 7.385505 1.379651 6.862023 6.589029 19 C 8.207719 10.362474 6.482001 1.159868 9.081852 20 C 5.646670 7.874071 2.463316 5.387435 6.877736 21 C 6.531757 8.782648 3.726328 4.831209 7.724897 22 C 7.239125 9.494586 4.871024 3.508712 8.326653 23 C 7.163036 9.378777 5.079503 2.595292 8.156310 24 C 6.363417 8.530943 4.247539 3.509232 7.354458 25 C 5.554189 7.739636 2.868486 4.831984 6.674784 26 C 3.992532 4.275656 4.420511 11.307939 4.589235 27 C 4.332396 4.331973 5.187298 11.481497 4.664556 28 C 5.394015 4.861293 6.538352 12.795944 5.475153 29 C 6.087861 5.318270 7.208756 13.881078 6.152436 30 C 5.851852 5.268592 6.681885 13.747047 6.095281 31 C 4.872671 4.765849 5.351233 12.525768 5.362357 32 H 2.099313 2.151383 6.394613 9.639606 1.080843 33 H 3.231541 2.148777 6.124211 12.220738 3.147860 34 H 3.267486 5.017154 1.925728 8.129028 4.390591 35 H 5.106452 6.100770 3.316510 10.930663 6.141598 36 H 6.956525 8.969981 3.347935 7.718684 8.263725 37 H 6.897222 9.102174 4.065813 5.634876 8.115469 38 H 8.057609 10.296804 5.827832 3.491385 9.115157 39 H 6.624385 8.679251 4.887647 3.492260 7.493454 40 H 5.166280 7.237130 2.525514 5.645485 6.257430 41 H 4.125360 4.412193 4.937497 10.680430 4.472160 42 H 7.023852 6.024963 8.283457 14.883542 6.960027 43 H 6.650938 5.945667 7.440720 14.656852 6.868656 44 H 3.262785 3.968656 4.036804 10.874974 4.124960 45 H 2.522768 4.196155 2.737584 9.113350 3.756316 46 H 5.645352 6.910592 3.002143 9.651471 6.643485 47 H 6.656425 7.875531 3.486567 10.576446 7.732462 48 H 6.074519 6.860999 4.184777 11.331419 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346217 1.553550 0.000000 14 C 4.760522 2.549243 1.563829 0.000000 15 C 5.839250 3.921321 2.560289 1.535517 0.000000 16 C 5.443120 2.968058 2.521199 1.506483 2.487518 17 C 7.220860 4.774910 4.810175 3.917143 4.683962 18 C 6.668580 4.355287 4.256146 3.668867 4.359653 19 C 10.330625 8.891748 8.888686 8.909278 9.277113 20 C 7.372816 5.318754 5.261086 4.931362 5.495093 21 C 8.341303 6.338603 6.491752 6.137500 6.787095 22 C 9.212217 7.410161 7.553773 7.333964 7.902544 23 C 9.215836 7.603540 7.587462 7.528027 7.942547 24 C 8.348920 6.779886 6.569531 6.589144 6.879263 25 C 7.384709 5.594738 5.322019 5.229785 5.568164 26 C 3.218327 2.512421 1.526216 2.538102 3.003482 27 C 3.606204 3.567815 2.533175 3.629263 3.682305 28 C 4.237675 4.702579 3.806454 4.778946 4.684905 29 C 4.539505 5.064436 4.351045 5.133803 5.126041 30 C 4.231971 4.383440 3.849074 4.427612 4.658702 31 C 3.575021 3.107888 2.562990 3.125090 3.624947 32 H 3.131939 4.461795 5.200858 6.636540 7.615859 33 H 1.080475 2.854819 3.539236 4.812904 5.838330 34 H 4.375825 2.655582 1.924541 2.487733 3.075463 35 H 4.872419 2.749969 2.166464 1.092105 2.154476 36 H 8.144772 5.732897 5.869193 4.953813 5.683878 37 H 8.579307 6.487924 6.781014 6.303457 7.067055 38 H 10.039794 8.262429 8.510129 8.263330 8.882934 39 H 8.602646 7.243147 6.914244 7.064384 7.216328 40 H 6.852444 5.129369 4.619187 4.608376 4.789508 41 H 3.913664 3.807970 2.725466 3.871174 3.833162 42 H 5.362981 6.109019 5.433900 6.185446 6.093886 43 H 4.886552 5.066511 4.698361 5.102192 5.371716 44 H 2.733435 1.090361 2.190360 2.807746 4.226701 45 H 3.308981 1.090311 2.180515 2.762016 4.198779 46 H 6.023851 4.220623 2.781886 2.169542 1.092036 47 H 6.795301 4.715333 3.510895 2.171498 1.092344 48 H 5.800456 4.242356 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734862 6.613638 5.702159 0.000000 20 C 3.596574 2.537505 1.474672 4.227568 0.000000 21 C 4.716924 3.034763 2.503542 3.719571 1.400257 22 C 5.972908 4.411621 3.775456 2.453543 2.420882 23 C 6.316424 5.202699 4.266742 1.435425 2.792143 24 C 5.538497 4.939358 3.764803 2.453771 2.421024 25 C 4.155891 3.756639 2.486857 3.720076 1.399873 26 C 3.866639 6.243123 5.748517 10.258695 6.749524 27 C 4.882183 7.240853 6.554882 10.498117 7.363961 28 C 6.137849 8.534725 7.908917 11.833940 8.745473 29 C 6.585741 8.991431 8.551311 12.879544 9.539205 30 C 5.874209 8.214199 7.955353 12.693967 9.079907 31 C 4.527819 6.848382 6.598249 11.451272 7.747338 32 H 6.812729 8.022386 7.120193 8.897777 7.200386 33 H 5.697662 7.608852 7.193512 11.235537 8.050055 34 H 2.452603 4.194878 3.175122 7.071887 3.772051 35 H 2.120057 4.267354 4.329134 9.789999 5.699092 36 H 3.489690 1.079781 2.208798 6.611417 2.940089 37 H 4.822883 2.753562 2.729234 4.584727 2.161153 38 H 6.859489 5.077098 4.648592 2.675409 3.403666 39 H 6.179937 5.875689 4.633378 2.675766 3.403989 40 H 3.778712 4.023039 2.686531 4.593563 2.150957 41 H 4.904085 7.143396 6.283381 9.740149 6.905392 42 H 7.650923 10.059236 9.629147 13.898182 10.611097 43 H 6.517827 8.773326 8.654926 13.585773 9.854559 44 H 3.356148 5.095520 4.951142 9.787889 6.059430 45 H 2.579628 3.931018 3.509169 8.029940 4.423471 46 H 2.771808 4.805724 4.202337 8.590472 5.102807 47 H 2.697411 4.501041 4.416719 9.468546 5.611716 48 H 3.440360 5.716468 5.412473 10.249641 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005824 9.042370 8.997982 7.904694 6.702546 27 C 8.678801 9.581032 9.337506 8.131712 7.056584 28 C 10.061998 10.964326 10.698002 9.472054 8.421348 29 C 10.818282 11.820298 11.680837 10.510342 9.378132 30 C 10.293805 11.396376 11.419510 10.343116 9.121268 31 C 8.937331 10.064345 10.147675 9.121926 7.867665 32 H 7.958763 8.392516 8.116752 7.367801 6.879389 33 H 9.047072 10.005562 10.068128 9.183564 8.136029 34 H 5.091479 5.978184 5.818169 4.709123 3.526666 35 H 6.793388 8.061469 8.385690 7.534674 6.162438 36 H 2.942651 4.262004 5.272420 5.281551 4.281340 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238914 9.026215 8.650754 7.392219 6.418934 42 H 11.896279 12.887147 12.719674 11.529530 10.419251 43 H 11.021468 12.176211 12.282693 11.252628 9.998037 44 H 6.996731 8.149087 8.469451 7.717591 6.493430 45 H 5.341760 6.429175 6.724692 6.024367 4.851668 46 H 6.461548 7.448710 7.319083 6.159432 4.927944 47 H 6.817042 7.974642 8.117538 7.145072 5.828686 48 H 7.844091 8.946231 8.938047 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384943 0.000000 30 C 2.443026 2.785964 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394075 1.384314 32 H 5.559246 5.492090 6.269257 7.036543 7.090115 33 H 3.050277 3.544666 3.919447 3.900458 3.445950 34 H 3.196754 3.609171 4.993503 5.876993 5.634913 35 H 2.758502 4.040206 4.998734 5.055810 4.099568 36 H 7.296778 8.316049 9.604893 10.031240 9.209532 37 H 8.304548 9.118242 10.487071 11.128986 10.480179 38 H 10.013691 10.597170 11.981347 12.807195 12.337553 39 H 8.131723 8.174297 9.461570 10.592652 10.567055 40 H 5.898145 6.137388 7.480408 8.486077 8.320226 41 H 2.146051 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404896 2.147714 1.083161 2.162211 43 H 3.410134 3.868857 3.377244 2.162193 1.083384 44 H 2.752838 3.993137 4.928729 4.988016 4.059293 45 H 3.461364 4.469109 5.690041 6.121690 5.431061 46 H 3.332403 3.678423 4.770593 5.476006 5.248160 47 H 4.010129 4.742976 5.666644 5.989802 5.425324 48 H 2.668726 3.205895 3.956605 4.270774 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399130 0.000000 33 H 2.983695 4.162756 0.000000 34 H 4.434742 5.026421 4.940787 0.000000 35 H 2.823924 7.125601 4.717479 3.490641 0.000000 36 H 7.846055 8.836559 8.537586 5.235126 5.212424 37 H 9.101529 8.416487 9.218538 5.621955 6.806308 38 H 10.990878 9.139029 10.837201 6.998903 8.928224 39 H 9.422349 7.415655 9.463924 4.995812 8.072150 40 H 7.124647 6.526328 7.564000 2.752175 5.623869 41 H 3.367027 5.154299 4.127952 3.169637 4.522688 42 H 3.386794 7.794860 4.662448 6.930416 6.063084 43 H 2.135611 7.882620 3.961374 6.556479 4.572272 44 H 2.821865 5.161063 2.695774 3.633804 2.562403 45 H 4.113930 4.605663 3.796520 2.540015 3.070408 46 H 4.258871 7.390193 6.180677 2.647544 3.061408 47 H 4.432532 8.586687 6.758125 3.888620 2.512408 48 H 3.076584 7.833218 5.640892 3.742603 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726898 2.457344 0.000000 39 H 6.291905 4.957376 4.303540 0.000000 40 H 4.747526 4.298137 4.956574 2.472076 0.000000 41 H 8.219132 8.789858 10.064663 7.332318 5.455039 42 H 11.095163 12.212055 13.878552 11.571066 9.507489 43 H 9.719619 11.124153 13.085628 11.528954 9.238506 44 H 5.985595 7.000103 8.945256 8.242311 6.075957 45 H 4.836520 5.447474 7.241158 6.598914 4.561439 46 H 5.816581 6.899035 8.475637 6.380683 4.040613 47 H 5.393009 7.007439 8.908444 7.556079 5.157881 48 H 6.714288 8.125816 9.936722 8.085674 5.700160 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950470 2.518449 0.000000 44 H 4.475963 5.984974 4.539073 0.000000 45 H 4.538471 7.176859 6.087653 1.771927 0.000000 46 H 3.518061 6.435859 6.082571 4.762058 4.411482 47 H 4.911876 6.909227 6.005719 4.906636 4.853127 48 H 3.563944 5.171985 4.573540 4.424017 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4736045882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4311481286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000069 0.000000 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2349 2288. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 0.000002119 0.000001080 2 9 0.000000542 0.000001733 0.000000819 3 9 -0.000001508 -0.000000671 -0.000000607 4 8 0.000000265 -0.000000672 -0.000000390 5 7 0.000002005 0.000000235 0.000000585 6 7 0.000002070 -0.000001743 0.000000162 7 7 0.000002130 -0.000001433 0.000000199 8 7 -0.000000724 -0.000000021 0.000000940 9 7 0.000000229 -0.000003299 -0.000001857 10 6 0.000002499 -0.000001564 -0.000001463 11 6 0.000002044 -0.000000521 -0.000000293 12 6 0.000000239 0.000000454 0.000000310 13 6 0.000000034 0.000000406 0.000000210 14 6 -0.000000976 0.000001935 0.000000198 15 6 -0.000001895 0.000001132 0.000000454 16 6 -0.000000860 0.000001119 0.000001140 17 6 0.000000302 0.000000953 0.000000281 18 6 0.000000180 0.000000344 0.000000333 19 6 -0.000000476 -0.000002490 -0.000002028 20 6 -0.000000107 0.000000131 -0.000000641 21 6 0.000000285 -0.000000458 0.000000500 22 6 0.000000219 -0.000001075 -0.000000510 23 6 0.000000418 -0.000001677 -0.000001337 24 6 -0.000000337 -0.000001666 -0.000000441 25 6 -0.000000424 -0.000001027 -0.000001005 26 6 -0.000000864 0.000000596 -0.000000402 27 6 -0.000001393 -0.000000212 0.000000259 28 6 -0.000000362 0.000000050 -0.000000137 29 6 -0.000001231 0.000000788 -0.000000222 30 6 -0.000000529 0.000001657 0.000000973 31 6 0.000000146 0.000001425 0.000001375 32 1 0.000001914 -0.000002362 -0.000000972 33 1 0.000001630 0.000000239 0.000000075 34 1 -0.000000813 -0.000000322 -0.000000437 35 1 -0.000000194 0.000001284 0.000001377 36 1 0.000000449 0.000001642 0.000000949 37 1 0.000001080 0.000000005 0.000000234 38 1 0.000000915 -0.000000944 -0.000000591 39 1 -0.000001165 -0.000002311 -0.000001633 40 1 -0.000001075 -0.000000992 -0.000000618 41 1 -0.000001050 -0.000000590 -0.000000691 42 1 -0.000001044 0.000000732 0.000000216 43 1 0.000000038 0.000001799 0.000001197 44 1 0.000001167 0.000001103 0.000000994 45 1 0.000001382 0.000000099 0.000000131 46 1 -0.000001876 0.000000598 -0.000000106 47 1 -0.000001923 0.000002026 0.000000739 48 1 -0.000001892 0.000001443 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001138 RMS 0.000000237 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -2.30D-09 DEPred=-2.53D-09 R= 9.11D-01 Trust test= 9.11D-01 RLast= 3.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00171 0.00291 0.00449 0.00673 Eigenvalues --- 0.00821 0.00901 0.01032 0.01321 0.01484 Eigenvalues --- 0.01569 0.01644 0.01777 0.01934 0.01964 Eigenvalues --- 0.02040 0.02103 0.02150 0.02167 0.02204 Eigenvalues --- 0.02208 0.02251 0.02289 0.02362 0.02457 Eigenvalues --- 0.02488 0.02535 0.02633 0.02759 0.03062 Eigenvalues --- 0.03140 0.03398 0.03963 0.04369 0.04690 Eigenvalues --- 0.04936 0.05250 0.05290 0.05374 0.05524 Eigenvalues --- 0.05721 0.05783 0.06427 0.06910 0.07339 Eigenvalues --- 0.07672 0.08304 0.08494 0.09062 0.11580 Eigenvalues --- 0.11840 0.12805 0.13155 0.13421 0.13847 Eigenvalues --- 0.14210 0.14709 0.15059 0.15189 0.15538 Eigenvalues --- 0.15841 0.15860 0.16070 0.16219 0.16881 Eigenvalues --- 0.17989 0.18275 0.18764 0.19679 0.20036 Eigenvalues --- 0.21114 0.21383 0.21702 0.22138 0.22574 Eigenvalues --- 0.22656 0.22729 0.23600 0.23651 0.24139 Eigenvalues --- 0.24431 0.24722 0.25499 0.25614 0.27173 Eigenvalues --- 0.27855 0.28722 0.29269 0.29638 0.30022 Eigenvalues --- 0.31480 0.32281 0.32746 0.33407 0.34024 Eigenvalues --- 0.34238 0.34474 0.34743 0.35123 0.35389 Eigenvalues --- 0.35461 0.35507 0.35535 0.35650 0.35757 Eigenvalues --- 0.35935 0.36154 0.36181 0.36452 0.36911 Eigenvalues --- 0.37213 0.37327 0.37814 0.38142 0.40381 Eigenvalues --- 0.41223 0.42069 0.42845 0.43472 0.43993 Eigenvalues --- 0.44889 0.45312 0.46148 0.47089 0.47687 Eigenvalues --- 0.48241 0.48646 0.48897 0.49907 0.50094 Eigenvalues --- 0.51213 0.51622 0.52929 0.54729 0.59513 Eigenvalues --- 0.60557 0.64174 1.27137 Eigenvalue 1 is 6.49D-09 Eigenvector: D64 D66 D68 D105 D19 1 -0.30741 -0.29289 -0.25608 -0.21512 0.19698 D107 D63 D18 D40 D46 1 -0.16837 -0.16059 0.15720 0.15652 0.14798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-2.74698714D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05541 0.00377 0.81796 0.09167 0.03119 Iteration 1 RMS(Cart)= 0.00021123 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24652 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00000 -0.00002 -0.00002 2.54154 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 -0.00003 -0.00003 2.73572 R10 2.49455 0.00000 0.00000 -0.00001 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49737 0.00000 0.00000 0.00001 0.00001 2.49738 R13 2.46226 0.00000 0.00000 0.00002 0.00002 2.46227 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00001 0.00001 2.19184 R16 2.04250 0.00000 0.00000 0.00001 0.00001 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06047 R20 2.06039 0.00000 0.00000 -0.00002 -0.00002 2.06037 R21 2.95521 0.00000 0.00000 0.00004 0.00004 2.95525 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00001 2.84685 R25 2.06378 0.00000 0.00000 -0.00003 -0.00003 2.06375 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06423 0.00000 0.00000 -0.00001 -0.00001 2.06422 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 -0.00002 -0.00002 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00001 0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64504 0.00000 0.00000 0.00002 0.00002 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04729 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11308 0.00000 0.00000 -0.00002 -0.00002 2.11306 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 -0.00002 -0.00002 1.95762 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15149 A12 1.92893 0.00000 0.00000 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90056 0.00000 0.00000 -0.00003 -0.00003 1.90052 A17 1.86036 0.00000 0.00000 0.00005 0.00005 1.86040 A18 1.93137 0.00000 0.00000 -0.00003 -0.00003 1.93134 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89706 0.00000 0.00000 -0.00003 -0.00003 1.89703 A21 1.91350 0.00000 0.00000 0.00003 0.00003 1.91353 A22 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86967 0.00000 0.00000 -0.00001 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 -0.00003 -0.00003 1.90808 A26 1.92755 0.00000 0.00000 0.00001 0.00001 1.92756 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94414 A28 1.92662 0.00000 0.00000 -0.00002 -0.00002 1.92660 A29 1.88489 0.00000 0.00000 -0.00002 -0.00002 1.88487 A30 1.91483 0.00000 0.00000 0.00006 0.00006 1.91489 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88995 A33 1.92289 0.00000 0.00000 0.00002 0.00002 1.92291 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 -0.00002 -0.00002 1.92876 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00001 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00002 0.00002 2.14647 A41 2.15185 0.00000 0.00000 -0.00003 -0.00002 2.15183 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 -0.00001 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 -0.00002 -0.00002 2.11333 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07644 0.00000 0.00000 0.00000 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 A55 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09184 0.00000 0.00000 -0.00001 0.00000 2.09184 A58 2.09283 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 A66 2.09927 0.00000 0.00000 0.00001 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 -0.00001 -0.00001 2.04375 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 -0.00001 -0.00001 2.08885 A71 2.10129 0.00000 0.00000 0.00001 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 -0.00001 -0.00001 2.13826 A75 2.06199 0.00000 0.00000 0.00001 0.00001 2.06200 A76 2.10260 0.00000 0.00000 -0.00001 -0.00001 2.10259 A77 2.11860 0.00000 0.00000 -0.00001 -0.00001 2.11860 A78 2.08164 0.00000 0.00000 -0.00001 -0.00001 2.08164 A79 2.11826 0.00000 0.00000 0.00001 0.00001 2.11827 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 -0.00001 -0.00001 2.08374 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14149 A85 3.14186 0.00000 0.00000 0.00007 0.00007 3.14193 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D2 3.12760 0.00000 0.00000 -0.00010 -0.00010 3.12750 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 -0.00001 0.00004 0.00004 -3.11308 D5 1.26509 0.00000 0.00001 0.00008 0.00009 1.26518 D6 -0.84829 0.00000 0.00001 0.00006 0.00007 -0.84822 D7 -2.94936 0.00000 0.00001 0.00006 0.00007 -2.94929 D8 0.00506 0.00000 0.00000 -0.00002 -0.00002 0.00504 D9 3.08671 0.00000 -0.00001 0.00003 0.00002 3.08673 D10 -0.00605 0.00000 0.00000 -0.00001 -0.00001 -0.00606 D11 -3.14006 0.00000 0.00000 0.00009 0.00009 -3.13997 D12 -3.08136 0.00000 0.00001 -0.00006 -0.00005 -3.08141 D13 0.06781 0.00000 0.00001 0.00004 0.00005 0.06786 D14 -1.58221 0.00000 0.00001 0.00003 0.00004 -1.58217 D15 2.55937 0.00000 0.00001 0.00007 0.00008 2.55945 D16 0.51570 0.00000 0.00001 0.00010 0.00011 0.51581 D17 1.48647 0.00000 0.00000 0.00008 0.00008 1.48656 D18 -0.65513 0.00000 0.00000 0.00013 0.00013 -0.65501 D19 -2.69880 0.00000 0.00000 0.00016 0.00016 -2.69865 D20 -0.00262 0.00000 0.00000 0.00004 0.00004 -0.00257 D21 3.13200 0.00000 -0.00001 -0.00003 -0.00004 3.13196 D22 -0.00084 0.00000 0.00000 -0.00005 -0.00005 -0.00088 D23 -3.13532 0.00000 0.00000 0.00003 0.00004 -3.13529 D24 0.00409 0.00000 0.00000 0.00003 0.00003 0.00412 D25 3.13775 0.00000 0.00000 -0.00007 -0.00007 3.13768 D26 -0.00854 0.00000 0.00000 -0.00002 -0.00002 -0.00856 D27 -3.13582 0.00000 0.00000 0.00009 0.00009 -3.13573 D28 0.01516 0.00000 0.00000 0.00002 0.00002 0.01518 D29 -3.13628 0.00000 0.00001 0.00001 0.00002 -3.13626 D30 0.95313 0.00000 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-0.02875 D49 -3.13847 0.00000 0.00001 0.00000 0.00001 -3.13846 D50 2.04351 0.00000 0.00000 -0.00002 -0.00002 2.04349 D51 -1.06624 0.00000 0.00001 0.00002 0.00003 -1.06622 D52 -2.13100 0.00000 0.00000 -0.00003 -0.00002 -2.13102 D53 1.04244 0.00000 0.00001 0.00001 0.00002 1.04246 D54 1.00713 0.00000 0.00000 0.00000 -0.00001 1.00712 D55 3.10357 0.00000 0.00000 0.00001 0.00001 3.10358 D56 -1.08915 0.00000 0.00000 0.00000 0.00000 -1.08915 D57 -1.13146 0.00000 0.00000 -0.00001 -0.00002 -1.13148 D58 0.96498 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05545 0.00000 0.00000 -0.00001 -0.00001 3.05544 D60 3.08509 0.00000 0.00000 -0.00004 -0.00004 3.08505 D61 -1.10165 0.00000 0.00000 -0.00003 -0.00003 -1.10168 D62 0.98882 0.00000 0.00000 -0.00004 -0.00003 0.98878 D63 2.36969 0.00000 -0.00001 -0.00014 -0.00015 2.36955 D64 -0.78752 0.00000 -0.00001 -0.00026 -0.00027 -0.78779 D65 -1.76453 0.00000 -0.00001 -0.00013 -0.00014 -1.76466 D66 1.36145 0.00000 -0.00001 -0.00025 -0.00026 1.36119 D67 0.30967 0.00000 -0.00001 -0.00010 -0.00011 0.30956 D68 -2.84754 0.00000 -0.00001 -0.00022 -0.00023 -2.84778 D69 -0.01465 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 -0.00001 0.00000 -0.00001 3.13762 D71 3.10447 0.00000 0.00001 -0.00006 -0.00005 3.10442 D72 -0.02643 0.00000 0.00000 -0.00005 -0.00005 -0.02648 D73 2.83194 0.00000 0.00000 0.00011 0.00012 2.83205 D74 -0.30742 0.00000 0.00000 0.00004 0.00004 -0.30739 D75 -0.32084 0.00000 0.00001 0.00010 0.00011 -0.32073 D76 2.82299 0.00000 0.00000 0.00003 0.00003 2.82302 D77 3.13263 0.00000 0.00000 -0.00005 -0.00005 3.13258 D78 -0.02747 0.00000 0.00000 0.00003 0.00003 -0.02745 D79 -0.01118 0.00000 0.00000 0.00003 0.00003 -0.01116 D80 3.11190 0.00000 0.00000 0.00010 0.00010 3.11200 D81 -3.13628 0.00000 0.00001 0.00006 0.00006 -3.13621 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 -0.00002 -0.00001 0.00749 D84 -3.14062 0.00000 0.00000 -0.00007 -0.00007 -3.14069 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13922 0.00000 0.00000 0.00006 0.00006 3.13928 D87 -3.11605 0.00000 0.00000 -0.00009 -0.00010 -3.11615 D88 0.01589 0.00000 0.00000 -0.00001 -0.00002 0.01587 D89 3.13793 0.00000 0.00001 0.00007 0.00007 3.13800 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00001 -0.00001 -0.00001 0.00597 D92 -3.13158 0.00000 0.00000 -0.00008 -0.00008 -3.13166 D93 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D94 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D96 3.14078 0.00000 0.00000 0.00006 0.00006 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00000 0.00005 0.00006 -3.13499 D99 3.13839 0.00000 0.00000 -0.00005 -0.00005 3.13834 D100 0.00336 0.00000 0.00000 0.00001 0.00001 0.00337 D101 -3.10969 0.00000 0.00000 0.00009 0.00009 -3.10959 D102 0.02725 0.00000 0.00000 0.00010 0.00010 0.02735 D103 0.00177 0.00000 0.00000 0.00005 0.00005 0.00182 D104 3.13871 0.00000 0.00000 0.00006 0.00006 3.13876 D105 -0.02209 0.00000 -0.00001 -0.00018 -0.00019 -0.02228 D106 3.10877 0.00000 0.00000 -0.00009 -0.00010 3.10867 D107 -3.13279 0.00000 0.00000 -0.00014 -0.00014 -3.13294 D108 -0.00194 0.00000 0.00000 -0.00006 -0.00005 -0.00199 D109 3.13915 0.00000 0.00000 0.00003 0.00003 3.13917 D110 -0.00045 0.00000 0.00000 0.00001 0.00000 -0.00044 D111 0.00224 0.00000 0.00000 0.00002 0.00002 0.00227 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 -0.00009 -0.00009 -3.14050 D114 0.00065 0.00000 0.00000 -0.00003 -0.00003 0.00063 D115 -0.00083 0.00000 0.00001 -0.00007 -0.00006 -0.00089 D116 3.14024 0.00000 0.00000 -0.00001 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00006 0.00006 0.00076 D118 3.14116 0.00000 0.00000 0.00007 0.00007 3.14123 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00002 0.00002 0.00011 D121 3.13175 0.00000 0.00000 0.00008 0.00009 3.13183 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00007 0.00007 -0.00867 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001239 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-1.272200D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992758 7.928163 6.677613 2 9 0 -2.006747 10.812190 2.835523 3 9 0 2.412478 9.469012 0.000168 4 8 0 1.073097 8.393428 4.471618 5 7 0 1.117105 11.170179 5.084073 6 7 0 2.152192 10.907138 5.913697 7 7 0 2.698644 12.552142 4.461598 8 7 0 -0.511366 7.358174 6.486370 9 7 0 3.789513 4.280950 11.978439 10 6 0 3.071417 11.760371 5.501909 11 6 0 1.463032 12.146215 4.227089 12 6 0 -0.104813 10.396264 5.145370 13 6 0 -0.064352 9.169037 4.193620 14 6 0 -1.365116 8.319516 4.372364 15 6 0 -1.373738 7.104268 3.433804 16 6 0 -1.499359 7.859533 5.800613 17 6 0 -2.209158 7.235964 8.040812 18 6 0 -0.890915 7.007155 7.765499 19 6 0 2.997634 4.743514 11.268322 20 6 0 0.109671 6.428840 8.681479 21 6 0 -0.108389 6.398283 10.064315 22 6 0 0.832767 5.843260 10.916412 23 6 0 2.017365 5.315660 10.389586 24 6 0 2.251112 5.348387 9.010476 25 6 0 1.300482 5.902253 8.167349 26 6 0 0.062718 9.652266 2.751495 27 6 0 1.188264 9.325219 1.997342 28 6 0 1.313652 9.799391 0.701773 29 6 0 0.353439 10.600033 0.105913 30 6 0 -0.775146 10.932394 0.846857 31 6 0 -0.898927 10.457628 2.141299 32 1 0 4.042735 11.817904 5.972505 33 1 0 0.792915 12.525726 3.469234 34 1 0 0.904271 7.946052 5.320504 35 1 0 -2.219649 8.957132 4.135968 36 1 0 -2.757682 7.022433 8.946046 37 1 0 -1.011527 6.825421 10.485973 38 1 0 0.658148 5.825029 11.985957 39 1 0 3.169706 4.939688 8.605300 40 1 0 1.475240 5.923838 7.098188 41 1 0 1.961467 8.705075 2.430375 42 1 0 0.485994 10.953529 -0.909325 43 1 0 -1.558424 11.555655 0.432445 44 1 0 -0.946298 11.045100 4.900846 45 1 0 -0.210016 10.061697 6.177722 46 1 0 -0.494650 6.482223 3.614983 47 1 0 -2.270419 6.503040 3.600219 48 1 0 -1.364972 7.426632 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.728062 5.419679 0.000000 4 O 4.649093 4.244133 4.790062 0.000000 5 N 5.471838 3.865564 5.515256 2.843833 0.000000 6 N 5.994028 5.175031 6.091451 3.092374 1.352358 7 N 7.660546 5.273733 5.430648 4.465133 2.190563 8 N 2.553188 5.243575 7.421275 2.764326 4.376041 9 N 9.348804 12.643048 13.125974 8.980186 10.106213 10 C 7.269271 5.813468 5.996139 4.048590 2.083806 11 C 6.606897 3.969313 5.092713 3.780907 1.344148 12 C 4.096280 3.020884 5.802556 2.419250 1.447683 13 C 4.035536 2.883969 4.879520 1.404509 2.488637 14 C 2.848955 2.997832 5.891321 2.441352 3.846327 15 C 3.717839 3.808849 5.631812 2.953979 5.045722 16 C 1.733228 4.215138 7.179001 2.944283 4.280150 17 C 1.717987 6.318655 9.539286 4.985184 5.940065 18 C 2.539586 6.326771 8.790535 4.077836 5.343496 19 C 8.191544 11.531902 12.232908 7.951156 9.115006 20 C 3.986040 7.607115 9.482127 4.744547 6.036269 21 C 4.704240 8.679964 10.819945 6.054318 7.005401 22 C 6.078559 9.902216 11.610597 6.935163 7.903992 23 C 6.760566 10.171981 11.195823 6.736960 7.952002 24 C 6.292509 9.279685 9.909150 5.591174 7.113078 25 C 4.975493 7.967033 8.981156 4.462744 6.106657 26 C 5.265251 2.373852 3.622810 2.358891 2.976022 27 C 6.429435 3.622392 2.346931 2.646420 3.596782 28 C 7.599824 4.074763 1.344924 4.030674 4.595894 29 C 7.843670 3.614728 2.351602 4.944330 5.068563 30 C 6.923938 2.342238 3.608229 4.795962 4.646628 31 C 5.600041 1.354595 4.065367 3.685131 3.637585 32 H 8.070033 6.888277 6.621468 4.774772 3.125408 33 H 6.764806 3.343038 4.899072 4.261357 2.133146 34 H 4.126608 4.781621 5.735858 0.974296 3.239782 35 H 2.848936 2.275462 6.230848 3.357470 4.114657 36 H 2.453854 7.229430 10.618147 6.047727 6.865319 37 H 4.432260 8.684134 11.343037 6.555667 7.251794 38 H 6.777227 10.756574 12.649721 7.951990 8.741697 39 H 7.114979 9.724828 9.753793 5.780260 7.445215 40 H 4.914998 7.361422 7.989278 3.627597 5.631076 41 H 6.571679 4.511187 2.587068 2.247887 3.719112 42 H 8.877848 4.500847 2.596595 5.987767 6.030427 43 H 7.363296 2.555096 4.506552 5.765371 5.380027 44 H 4.130399 2.333315 6.146713 3.360590 2.075295 45 H 3.541964 3.868045 6.737279 2.709298 2.045984 46 H 4.208442 4.652162 5.517172 2.616173 5.170387 47 H 3.467434 4.384411 6.609606 3.938528 5.954773 48 H 4.613345 3.474503 4.914550 3.348297 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 4.474108 6.432820 0.000000 9 N 9.130624 11.229672 7.624283 0.000000 10 C 1.320056 1.359452 5.760627 9.919821 0.000000 11 C 2.203384 1.321555 5.650481 11.285315 2.088287 12 C 2.438318 3.602045 3.345678 9.962614 3.475103 13 C 3.300413 4.376226 2.955630 9.967401 4.273134 14 C 4.630654 5.868325 2.474286 10.036563 5.726969 15 C 5.748380 6.878952 3.182187 10.375021 6.761342 16 C 4.757574 6.437140 1.302979 8.885042 6.016456 17 C 6.084695 8.072115 2.305151 7.760224 7.402753 18 C 5.282001 7.385633 1.379652 6.862031 6.589155 19 C 8.208351 10.363183 6.482020 1.159873 9.082578 20 C 5.646916 7.874326 2.463301 5.387450 6.877995 21 C 6.532046 8.782930 3.726321 4.831212 7.725199 22 C 7.239537 9.495011 4.871029 3.508713 8.327100 23 C 7.163546 9.379331 5.079511 2.595301 8.156881 24 C 6.363925 8.531510 4.247545 3.509260 7.355031 25 C 5.554569 7.740057 2.868482 4.832009 6.675202 26 C 3.992509 4.275726 4.420603 11.308251 4.589242 27 C 4.332373 4.332071 5.187425 11.481875 4.664570 28 C 5.393923 4.861288 6.538486 12.796339 5.475078 29 C 6.087707 5.318149 7.208868 13.881437 6.152281 30 C 5.851736 5.268506 6.681972 13.747362 6.095170 31 C 4.872615 4.765846 5.351305 12.526059 5.362319 32 H 2.099311 2.151401 6.394770 9.640594 1.080847 33 H 3.231542 2.148787 6.124366 12.221395 3.147873 34 H 3.267601 5.017326 1.925843 8.129312 4.390724 35 H 5.106451 6.100798 3.316518 10.930740 6.141605 36 H 6.956503 8.969919 3.347934 7.718607 8.263687 37 H 6.897481 9.102406 4.065809 5.634871 8.115728 38 H 8.058061 10.297264 5.827843 3.491373 9.115647 39 H 6.624992 8.679955 4.887661 3.492300 7.494158 40 H 5.166678 7.237592 2.525518 5.645511 6.257875 41 H 4.125407 4.412394 4.937625 10.680831 4.472263 42 H 7.023674 6.024798 8.283575 14.883918 6.959836 43 H 6.650817 5.945560 7.440779 14.657140 6.868537 44 H 3.262751 3.968591 4.036890 10.875383 4.124914 45 H 2.522798 4.196153 2.737720 9.113814 3.756330 46 H 5.645328 6.910702 3.002072 9.651273 6.643505 47 H 6.656407 7.875608 3.486458 10.576154 7.732474 48 H 6.074475 6.861081 4.184707 11.331283 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522639 0.000000 13 C 3.346283 1.553560 0.000000 14 C 4.760583 2.549271 1.563849 0.000000 15 C 5.839331 3.921334 2.560290 1.535512 0.000000 16 C 5.443104 2.968013 2.521204 1.506486 2.487567 17 C 7.220805 4.774866 4.810181 3.917142 4.683993 18 C 6.668684 4.355352 4.256202 3.668858 4.359601 19 C 10.331212 8.892092 8.888893 8.909299 9.276945 20 C 7.373029 5.318884 5.261164 4.931342 5.494979 21 C 8.341540 6.338761 6.491847 6.137492 6.786987 22 C 9.212574 7.410387 7.553910 7.333969 7.902419 23 C 9.216297 7.603813 7.587625 7.528034 7.942392 24 C 8.349391 6.780154 6.569691 6.589143 6.879093 25 C 7.385061 5.594940 5.322140 5.229769 5.568010 26 C 3.218390 2.512417 1.526232 2.538140 3.003539 27 C 3.606284 3.567809 2.533195 3.629313 3.682377 28 C 4.237658 4.702537 3.806473 4.779024 4.685055 29 C 4.539380 5.064350 4.351052 5.133887 5.126244 30 C 4.231876 4.383377 3.849088 4.427685 4.658880 31 C 3.575010 3.107865 2.563007 3.125141 3.625057 32 H 3.131953 4.461768 5.200874 6.636568 7.615875 33 H 1.080477 2.854813 3.539351 4.812998 5.838480 34 H 4.375973 2.655647 1.924523 2.487682 3.075314 35 H 4.872442 2.750004 2.166456 1.092091 2.154461 36 H 8.144699 5.732851 5.869198 4.953810 5.683908 37 H 8.579506 6.488073 6.781105 6.303456 7.066968 38 H 10.040182 8.262683 8.510283 8.263345 8.882811 39 H 8.603226 7.243467 6.914438 7.064390 7.216139 40 H 6.852834 5.129587 4.619326 4.608363 4.789342 41 H 3.913829 3.807996 2.725479 3.871193 3.833151 42 H 5.362821 6.108922 5.433906 6.185537 6.094110 43 H 4.886439 5.066442 4.698365 5.102247 5.371882 44 H 2.733363 1.090356 2.190344 2.807759 4.226710 45 H 3.308969 1.090300 2.180532 2.762022 4.198776 46 H 6.023952 4.220637 2.781896 2.169558 1.092044 47 H 6.795369 4.715351 3.510897 2.171489 1.092340 48 H 5.800531 4.242353 2.824861 2.173967 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431284 0.000000 18 C 2.226551 1.365985 0.000000 19 C 7.734879 6.613608 5.702162 0.000000 20 C 3.596561 2.537493 1.474667 4.227577 0.000000 21 C 4.716906 3.034717 2.503523 3.719579 1.400256 22 C 5.972903 4.411577 3.775445 2.453555 2.420888 23 C 6.316432 5.202673 4.266742 1.435428 2.792149 24 C 5.538511 4.939353 3.764813 2.453779 2.421030 25 C 4.155899 3.756643 2.486868 3.720085 1.399877 26 C 3.866665 6.243141 5.748588 10.258943 6.749622 27 C 4.882255 7.240924 6.555000 10.498424 7.364106 28 C 6.137935 8.534801 7.909040 11.834257 8.745622 29 C 6.585804 8.991467 8.551400 12.879827 9.539320 30 C 5.874237 8.214193 7.955407 12.694213 9.079990 31 C 4.527824 6.848363 6.598291 11.451499 7.747410 32 H 6.812713 8.022358 7.120325 8.898590 7.200663 33 H 5.697649 7.608768 7.193594 11.236075 8.050239 34 H 2.452636 4.194966 3.175251 7.072126 3.772198 35 H 2.120043 4.267357 4.329138 9.790050 5.699093 36 H 3.489680 1.079780 2.208788 6.611361 2.940078 37 H 4.822859 2.753485 2.729204 4.584733 2.161147 38 H 6.859484 5.077042 4.648579 2.675419 3.403673 39 H 6.179962 5.875688 4.633393 2.675776 3.403996 40 H 3.778737 4.023059 2.686553 4.593568 2.150957 41 H 4.904157 7.143486 6.283515 9.740477 6.905555 42 H 7.650993 10.059278 9.629242 13.898478 10.611218 43 H 6.517824 8.773279 8.654946 13.585991 9.854610 44 H 3.356083 5.095460 4.951192 9.788224 6.059547 45 H 2.579562 3.930959 3.509257 8.030336 4.423647 46 H 2.771895 4.805790 4.202304 8.590271 5.102690 47 H 2.697469 4.501087 4.416641 9.468269 5.611554 48 H 3.440383 5.716483 5.412421 10.249494 6.538356 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407635 1.399708 0.000000 24 C 2.789283 2.426767 1.399161 0.000000 25 C 2.414423 2.789191 2.407561 1.386120 0.000000 26 C 8.005937 9.042532 8.998179 7.904890 6.702696 27 C 8.678958 9.581243 9.337758 8.131967 7.056789 28 C 10.062153 10.964537 10.698260 9.472319 8.421561 29 C 10.818399 11.820471 11.681061 10.510576 9.378315 30 C 10.293894 11.396518 11.419698 10.343310 9.121412 31 C 8.937416 10.064480 10.147848 9.122098 7.867790 32 H 7.959085 8.393002 8.117383 7.368435 6.879842 33 H 9.047265 10.005868 10.068545 9.184002 8.136357 34 H 5.091642 5.978381 5.818379 4.709325 3.526844 35 H 6.793411 8.061505 8.385723 7.534691 6.162438 36 H 2.942591 4.261938 5.272377 5.281534 4.281339 37 H 1.084389 2.133386 3.385684 3.873439 3.402005 38 H 2.146837 1.083859 2.157622 3.408549 3.873025 39 H 3.873258 3.408660 2.157062 1.083982 2.147634 40 H 3.395716 3.872738 3.390735 2.142421 1.083565 41 H 8.239091 9.026448 8.651028 7.392495 6.419157 42 H 11.896400 12.887325 12.719907 11.529775 10.419443 43 H 11.021525 12.176322 12.282852 11.252793 9.998152 44 H 6.996886 8.149310 8.469714 7.717839 6.493608 45 H 5.341960 6.429447 6.725020 6.024695 4.851927 46 H 6.461434 7.448569 7.318903 6.159232 4.927769 47 H 6.816882 7.974444 8.117294 7.144812 5.828461 48 H 7.843993 8.946120 8.937911 7.824509 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405793 1.385302 0.000000 29 C 2.825223 2.428907 1.384949 0.000000 30 C 2.443029 2.785966 2.380719 1.390384 0.000000 31 C 1.394886 2.378957 2.720480 2.394054 1.384307 32 H 5.559265 5.492122 6.269203 7.036407 7.090020 33 H 3.050428 3.544857 3.919555 3.900431 3.445923 34 H 3.196746 3.609176 4.993509 5.876988 5.634908 35 H 2.758474 4.040182 4.998730 5.055813 4.099573 36 H 7.296790 8.316117 9.604962 10.031264 9.209512 37 H 8.304650 9.118383 10.487208 11.129083 10.480251 38 H 10.013869 10.597395 11.981571 12.807379 12.337709 39 H 8.131962 8.174601 9.461892 10.592944 10.567300 40 H 5.898316 6.137620 7.480652 8.486292 8.320397 41 H 2.146051 1.081638 2.145987 3.402903 3.867497 42 H 3.908203 3.404892 2.147716 1.083161 2.162197 43 H 3.410130 3.868855 3.377250 2.162188 1.083382 44 H 2.752783 3.993079 4.928628 4.987864 4.059165 45 H 3.461365 4.469134 5.690025 6.121614 5.430986 46 H 3.332483 3.678530 4.770781 5.476238 5.248354 47 H 4.010173 4.743037 5.666788 5.990005 5.425498 48 H 2.668758 3.205932 3.956750 4.271004 3.875595 31 32 33 34 35 31 C 0.000000 32 H 6.399103 0.000000 33 H 2.983751 4.162776 0.000000 34 H 4.434735 5.026560 4.940953 0.000000 35 H 2.823915 7.125612 4.717514 3.490599 0.000000 36 H 7.846026 8.836524 8.537473 5.235220 5.212427 37 H 9.101604 8.416760 9.218683 5.622114 6.806344 38 H 10.991030 9.139561 10.837531 6.999113 8.928276 39 H 9.422566 7.416444 9.464475 4.996030 8.072170 40 H 7.124792 6.526807 7.564377 2.752366 5.623862 41 H 3.367026 5.154422 4.128210 3.169641 4.522644 42 H 3.386773 7.794686 4.662379 6.930414 6.063092 43 H 2.135599 7.882514 3.961303 6.556463 4.572266 44 H 2.821784 5.161020 2.695669 3.633843 2.562435 45 H 4.113887 4.605678 3.796474 2.540160 3.070415 46 H 4.258993 7.390214 6.180857 2.647371 3.061408 47 H 4.432630 8.586701 6.758248 3.888485 2.512403 48 H 3.076702 7.833220 5.641056 3.742435 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.336503 0.000000 38 H 4.726809 2.457346 0.000000 39 H 6.291888 4.957380 4.303556 0.000000 40 H 4.747538 4.298133 4.956580 2.472075 0.000000 41 H 8.219223 8.790020 10.064912 7.332645 5.455288 42 H 11.095192 12.212152 13.878741 11.571373 9.507716 43 H 9.719554 11.124191 13.085752 11.529172 9.238647 44 H 5.985533 7.000256 8.945512 8.242604 6.076140 45 H 4.836460 5.447654 7.241454 6.599291 4.561713 46 H 5.816647 6.898946 8.475498 6.380454 4.040418 47 H 5.393057 7.007306 8.908244 7.555784 5.157637 48 H 6.714303 8.125736 9.936614 8.085506 5.700013 41 42 43 44 45 41 H 0.000000 42 H 4.287909 0.000000 43 H 4.950471 2.518442 0.000000 44 H 4.475940 5.984809 4.538940 0.000000 45 H 4.538543 7.176770 6.087554 1.771893 0.000000 46 H 3.518079 6.436117 6.082752 4.762066 4.411494 47 H 4.911859 6.909461 6.005885 4.906652 4.853124 48 H 3.563879 5.172241 4.573745 4.424007 4.756328 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774658 1.771144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319085 0.0729675 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4567682532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4143122539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000331 0.000057 -0.000026 Rot= 1.000000 -0.000001 -0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2974 2771. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752771 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000932 0.000003675 -0.000003086 2 9 0.000005919 0.000006614 0.000000546 3 9 0.000004369 -0.000000889 -0.000002388 4 8 0.000000544 -0.000001009 0.000006156 5 7 0.000003588 -0.000003570 0.000003851 6 7 0.000007861 -0.000004969 -0.000001906 7 7 0.000003153 -0.000012119 0.000002648 8 7 -0.000009855 0.000009064 -0.000003639 9 7 -0.000006645 0.000003645 -0.000010696 10 6 0.000001896 0.000011003 -0.000002350 11 6 0.000004344 0.000005537 0.000005478 12 6 -0.000010837 -0.000001910 -0.000012479 13 6 -0.000008165 0.000001629 -0.000009466 14 6 0.000010906 0.000013515 0.000005096 15 6 0.000003004 -0.000001877 0.000005802 16 6 0.000006238 -0.000015141 -0.000004618 17 6 -0.000007537 0.000000713 0.000003153 18 6 0.000013590 0.000000265 -0.000005288 19 6 0.000003121 -0.000008239 0.000006266 20 6 0.000000909 -0.000006824 0.000003439 21 6 0.000004163 -0.000004314 0.000002689 22 6 0.000006603 -0.000006924 -0.000007780 23 6 -0.000001745 0.000000082 -0.000003429 24 6 -0.000005169 -0.000000779 0.000005161 25 6 -0.000002284 -0.000001424 0.000002839 26 6 -0.000000041 0.000000825 0.000002181 27 6 0.000000648 -0.000001240 0.000005517 28 6 -0.000011466 0.000003633 0.000000711 29 6 0.000007040 -0.000004297 -0.000007010 30 6 -0.000002766 0.000004236 0.000002669 31 6 -0.000008148 -0.000007205 0.000010609 32 1 0.000000060 -0.000002861 -0.000004411 33 1 0.000004049 -0.000001991 -0.000001822 34 1 0.000001973 -0.000001474 0.000001885 35 1 -0.000007678 0.000005518 -0.000000661 36 1 0.000000226 0.000003279 0.000002379 37 1 -0.000000059 0.000004225 0.000001926 38 1 0.000001410 0.000001060 0.000000439 39 1 -0.000000722 -0.000000851 -0.000001284 40 1 -0.000000155 0.000001233 -0.000003471 41 1 -0.000001423 0.000001681 -0.000001489 42 1 -0.000000466 0.000000601 -0.000000245 43 1 -0.000000583 0.000003500 -0.000000145 44 1 -0.000004253 0.000001806 -0.000000372 45 1 0.000005741 -0.000003399 0.000007553 46 1 -0.000006278 0.000004084 0.000000005 47 1 -0.000004059 0.000000289 0.000000856 48 1 -0.000001956 0.000001592 -0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015141 RMS 0.000005184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012510 RMS 0.000003013 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= 8.36D-09 DEPred=-1.27D-10 R=-6.57D+01 Trust test=-6.57D+01 RLast= 8.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00188 0.00257 0.00474 0.00777 Eigenvalues --- 0.00857 0.00936 0.01108 0.01433 0.01513 Eigenvalues --- 0.01577 0.01667 0.01782 0.01902 0.01953 Eigenvalues --- 0.02001 0.02080 0.02104 0.02143 0.02166 Eigenvalues --- 0.02205 0.02208 0.02304 0.02314 0.02427 Eigenvalues --- 0.02459 0.02563 0.02629 0.02723 0.02979 Eigenvalues --- 0.03197 0.03645 0.03991 0.04365 0.04793 Eigenvalues --- 0.04927 0.05045 0.05263 0.05307 0.05495 Eigenvalues --- 0.05660 0.05696 0.06613 0.06706 0.07257 Eigenvalues --- 0.07598 0.08157 0.08407 0.08915 0.11457 Eigenvalues --- 0.11721 0.12605 0.13051 0.13318 0.13913 Eigenvalues --- 0.14479 0.14699 0.15041 0.15174 0.15500 Eigenvalues --- 0.15835 0.15906 0.16050 0.16193 0.16788 Eigenvalues --- 0.17907 0.18431 0.18821 0.19678 0.20187 Eigenvalues --- 0.21066 0.21570 0.21693 0.22070 0.22424 Eigenvalues --- 0.22608 0.22729 0.23500 0.23679 0.24027 Eigenvalues --- 0.24140 0.24768 0.25385 0.26134 0.27208 Eigenvalues --- 0.27940 0.28620 0.29223 0.29621 0.30035 Eigenvalues --- 0.31158 0.32383 0.32853 0.33964 0.34069 Eigenvalues --- 0.34225 0.34615 0.34862 0.35088 0.35423 Eigenvalues --- 0.35479 0.35510 0.35566 0.35660 0.35716 Eigenvalues --- 0.35857 0.36137 0.36192 0.36308 0.36698 Eigenvalues --- 0.37236 0.37337 0.37978 0.38918 0.40296 Eigenvalues --- 0.41148 0.41958 0.42786 0.43463 0.43894 Eigenvalues --- 0.44643 0.45588 0.46243 0.47097 0.47520 Eigenvalues --- 0.48493 0.48656 0.48887 0.49655 0.49862 Eigenvalues --- 0.50982 0.51828 0.52875 0.54396 0.59713 Eigenvalues --- 0.60405 0.64184 1.27742 Eigenvalue 1 is 6.94D-07 Eigenvector: D18 D17 D19 D15 D30 1 -0.25729 -0.24303 -0.24130 -0.22995 -0.22317 D32 D14 D16 D31 D36 1 -0.22285 -0.21569 -0.21396 -0.20525 -0.19824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-4.62425546D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00421 0.05097 0.01675 0.80013 0.12795 Iteration 1 RMS(Cart)= 0.00017882 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 -0.00001 -0.00001 3.27532 R2 3.24652 0.00000 0.00001 0.00000 0.00001 3.24653 R3 2.55981 0.00000 -0.00001 0.00000 -0.00001 2.55980 R4 2.54154 0.00001 0.00002 0.00000 0.00001 2.54155 R5 2.65414 0.00001 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00000 0.00001 -0.00001 0.00000 1.84115 R7 2.55559 0.00001 0.00001 0.00001 0.00002 2.55561 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73572 0.00001 0.00003 0.00001 0.00004 2.73576 R10 2.49454 0.00000 0.00001 0.00000 0.00001 2.49455 R11 2.56899 -0.00001 -0.00002 0.00000 -0.00002 2.56897 R12 2.49738 0.00000 -0.00001 -0.00001 -0.00001 2.49736 R13 2.46227 -0.00001 -0.00002 0.00000 -0.00001 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19184 -0.00001 -0.00001 0.00000 -0.00001 2.19183 R16 2.04251 0.00000 -0.00001 0.00000 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 -0.00001 -0.00002 0.00000 -0.00001 2.93579 R19 2.06047 0.00001 0.00001 0.00001 0.00002 2.06049 R20 2.06037 0.00001 0.00002 0.00000 0.00002 2.06039 R21 2.95525 -0.00001 -0.00004 0.00000 -0.00004 2.95521 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 -0.00001 0.00000 0.00000 -0.00001 2.84684 R25 2.06375 0.00001 0.00003 0.00000 0.00003 2.06378 R26 2.06366 -0.00001 -0.00001 0.00000 -0.00002 2.06365 R27 2.06422 0.00000 0.00001 0.00000 0.00001 2.06423 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58134 0.00001 0.00002 0.00000 0.00002 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00001 0.00001 0.00000 0.00001 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00001 2.64611 R34 2.64538 0.00000 -0.00001 0.00000 -0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64506 -0.00001 -0.00002 0.00000 -0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 -0.00001 -0.00001 0.00000 -0.00002 2.64401 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63382 0.00000 -0.00001 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62744 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00001 0.00001 0.00000 0.00002 2.61598 R51 2.04729 0.00000 0.00001 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 0.00001 1.86054 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91279 A4 2.11306 0.00001 0.00002 0.00002 0.00003 2.11309 A5 2.25545 0.00000 -0.00001 -0.00001 -0.00002 2.25542 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95762 0.00000 0.00002 0.00000 0.00002 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00001 2.12278 A11 2.15149 0.00000 -0.00001 0.00000 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00000 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95452 -0.00001 -0.00003 0.00001 -0.00002 1.95450 A16 1.90052 0.00001 0.00003 -0.00002 0.00002 1.90054 A17 1.86040 0.00000 -0.00005 0.00001 -0.00003 1.86037 A18 1.93134 0.00000 0.00003 0.00000 0.00003 1.93137 A19 1.91790 0.00000 -0.00003 -0.00001 -0.00004 1.91786 A20 1.89703 0.00000 0.00003 0.00001 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-0.00008 -0.00001 -0.00010 3.13173 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00867 0.00000 -0.00007 -0.00001 -0.00008 -0.00875 D124 -3.13980 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000821 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-8.462768D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927899 6.677478 2 9 0 -2.006646 10.812329 2.835587 3 9 0 2.412681 9.469104 0.000403 4 8 0 1.072998 8.393293 4.471677 5 7 0 1.117112 11.170062 5.084136 6 7 0 2.152335 10.906931 5.913579 7 7 0 2.698573 12.552070 4.461563 8 7 0 -0.511453 7.358128 6.486325 9 7 0 3.789787 4.281384 11.978307 10 6 0 3.071492 11.760221 5.501748 11 6 0 1.462928 12.146183 4.227200 12 6 0 -0.104821 10.396139 5.145483 13 6 0 -0.064406 9.168976 4.193661 14 6 0 -1.365207 8.319534 4.372338 15 6 0 -1.373910 7.104343 3.433696 16 6 0 -1.499462 7.859385 5.800529 17 6 0 -2.209281 7.235770 8.040713 18 6 0 -0.891001 7.007063 7.765441 19 6 0 2.997775 4.743804 11.268252 20 6 0 0.109604 6.428802 8.681445 21 6 0 -0.108376 6.398360 10.064298 22 6 0 0.832844 5.843423 10.916378 23 6 0 2.017416 5.315808 10.389534 24 6 0 2.251089 5.348442 9.010419 25 6 0 1.300406 5.902218 8.167298 26 6 0 0.062739 9.652262 2.751578 27 6 0 1.188332 9.325246 1.997489 28 6 0 1.313778 9.799427 0.701926 29 6 0 0.353579 10.600033 0.106004 30 6 0 -0.775029 10.932416 0.846922 31 6 0 -0.898870 10.457648 2.141367 32 1 0 4.042889 11.817694 5.972179 33 1 0 0.792740 12.525720 3.469421 34 1 0 0.904156 7.945949 5.320575 35 1 0 -2.219731 8.957207 4.136005 36 1 0 -2.757809 7.022245 8.945949 37 1 0 -1.011463 6.825595 10.485982 38 1 0 0.658313 5.825345 11.985941 39 1 0 3.169690 4.939776 8.605229 40 1 0 1.475133 5.923780 7.098127 41 1 0 1.961540 8.705139 2.430559 42 1 0 0.486181 10.953531 -0.909227 43 1 0 -1.558266 11.555711 0.432479 44 1 0 -0.946343 11.044991 4.901092 45 1 0 -0.209879 10.061461 6.177827 46 1 0 -0.494899 6.482209 3.614887 47 1 0 -2.270662 6.503193 3.600039 48 1 0 -1.365069 7.426755 2.390123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904359 0.000000 3 F 8.728049 5.419684 0.000000 4 O 4.649043 4.244141 4.790032 0.000000 5 N 5.471972 3.865463 5.515079 2.843853 0.000000 6 N 5.994290 5.174949 6.091041 3.092317 1.352368 7 N 7.660678 5.273479 5.430320 4.465202 2.190562 8 N 2.553176 5.243566 7.421183 2.764211 4.375980 9 N 9.348827 12.642832 13.125512 8.979879 10.105774 10 C 7.269509 5.813295 5.995669 4.048608 2.083816 11 C 6.606973 3.969093 5.092602 3.781005 1.344150 12 C 4.096359 3.020888 5.802505 2.419229 1.447702 13 C 4.035547 2.883967 4.879493 1.404516 2.488629 14 C 2.848930 2.997845 5.891330 2.441343 3.846307 15 C 3.717723 3.808838 5.631862 2.954007 5.045712 16 C 1.733223 4.215210 7.178964 2.944224 4.280217 17 C 1.717992 6.318716 9.539230 4.985101 5.940109 18 C 2.539594 6.326782 8.790437 4.077721 5.343452 19 C 8.191565 11.531742 12.232548 7.950910 9.114658 20 C 3.986057 7.607093 9.481988 4.744418 6.036162 21 C 4.704303 8.679908 10.819759 6.054157 7.005211 22 C 6.078615 9.902116 11.610338 6.934961 7.903729 23 C 6.760588 10.171869 11.195541 6.736755 7.951735 24 C 6.292498 9.279596 9.908903 5.590992 7.112866 25 C 4.975474 7.966989 8.980980 4.462598 6.106526 26 C 5.265262 2.373850 3.622808 2.358891 2.975945 27 C 6.429424 3.622390 2.346930 2.646402 3.596638 28 C 7.599817 4.074763 1.344930 4.030658 4.595767 29 C 7.843687 3.614741 2.351606 4.944326 5.068502 30 C 6.923973 2.342240 3.608237 4.795956 4.646575 31 C 5.600076 1.354587 4.065381 3.685129 3.637528 32 H 8.070325 6.888094 6.620843 4.774755 3.125415 33 H 6.764804 3.342756 4.899102 4.261457 2.133150 34 H 4.126558 4.781638 5.735842 0.974296 3.239777 35 H 2.848919 2.275515 6.230929 3.357490 4.114632 36 H 2.453861 7.229488 10.618092 6.047641 6.865347 37 H 4.432362 8.684064 11.342851 6.555495 7.251563 38 H 6.777301 10.756440 12.649424 7.951760 8.741362 39 H 7.114949 9.724716 9.753508 5.780065 7.444974 40 H 4.914944 7.361381 7.989118 3.627457 5.630969 41 H 6.571666 4.511185 2.587051 2.247869 3.718920 42 H 8.877864 4.500862 2.596604 5.987762 6.030370 43 H 7.363367 2.555111 4.506556 5.765376 5.379990 44 H 4.130395 2.333385 6.146806 3.360601 2.075330 45 H 3.542159 3.868170 6.737156 2.709153 2.045986 46 H 4.208259 4.652164 5.517251 2.616225 5.170420 47 H 3.467280 4.384375 6.609668 3.938565 5.954765 48 H 4.613280 3.474503 4.914605 3.348318 5.237487 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474126 6.432804 0.000000 9 N 9.130172 11.229267 7.624231 0.000000 10 C 1.320061 1.359440 5.760669 9.919414 0.000000 11 C 2.203384 1.321548 5.650424 11.284901 2.088281 12 C 2.438367 3.602056 3.345552 9.962213 3.475142 13 C 3.300385 4.376203 2.955559 9.967150 4.273113 14 C 4.630675 5.868274 2.474295 10.036503 5.726971 15 C 5.748382 6.878907 3.182261 10.375126 6.761334 16 C 4.757723 6.437206 1.302971 8.884998 6.016594 17 C 6.084883 8.072199 2.305149 7.760274 7.402943 18 C 5.282069 7.385645 1.379653 6.862022 6.589246 19 C 8.208010 10.362894 6.481991 1.159867 9.082297 20 C 5.646898 7.874298 2.463313 5.387434 6.878029 21 C 6.531959 8.782810 3.726328 4.831221 7.725153 22 C 7.239348 9.494816 4.871020 3.508728 8.326960 23 C 7.163311 9.379142 5.079497 2.595290 8.156714 24 C 6.363723 8.531388 4.247532 3.509211 7.354913 25 C 5.554473 7.740017 2.868481 4.831968 6.675185 26 C 3.992350 4.275577 4.420530 11.307951 4.589066 27 C 4.332065 4.331846 5.187338 11.481500 4.664250 28 C 5.393614 4.861026 6.538400 12.795944 5.474720 29 C 6.087498 5.317927 7.208794 13.881081 6.152003 30 C 5.851592 5.268285 6.681906 13.747054 6.094948 31 C 4.872504 4.765660 5.351241 12.525779 5.362148 32 H 2.099314 2.151384 6.394850 9.640208 1.080843 33 H 3.231545 2.148776 6.124265 12.220986 3.147864 34 H 3.267570 5.017388 1.925735 8.129041 4.390767 35 H 5.106481 6.100717 3.316515 10.930660 6.141594 36 H 6.956691 8.969993 3.347937 7.718712 8.263878 37 H 6.897375 9.102225 4.065816 5.634895 8.115642 38 H 8.057803 10.296978 5.827826 3.491418 9.115424 39 H 6.624721 8.679801 4.887638 3.492228 7.493978 40 H 5.166580 7.237576 2.525506 5.645463 6.257862 41 H 4.125011 4.412151 4.937547 10.680430 4.471881 42 H 7.023455 6.024566 8.283500 14.883544 6.959539 43 H 6.650710 5.945329 7.440737 14.656864 6.868332 44 H 3.262820 3.968613 4.036712 10.874938 4.124965 45 H 2.522835 4.196163 2.737540 9.113297 3.756363 46 H 5.645352 6.910741 3.002110 9.651371 6.643554 47 H 6.656446 7.875560 3.486599 10.576429 7.732493 48 H 6.074413 6.860970 4.184762 11.331335 6.938603 11 12 13 14 15 11 C 0.000000 12 C 2.522644 0.000000 13 C 3.346286 1.553553 0.000000 14 C 4.760531 2.549238 1.563829 0.000000 15 C 5.839302 3.921316 2.560285 1.535517 0.000000 16 C 5.443138 2.968034 2.521198 1.506483 2.487519 17 C 7.220814 4.774834 4.810154 3.917140 4.683986 18 C 6.668634 4.355238 4.256141 3.668869 4.359666 19 C 10.330895 8.891755 8.888698 8.909270 9.277071 20 C 7.372939 5.318719 5.261087 4.931363 5.495092 21 C 8.341354 6.338533 6.491735 6.137503 6.787111 22 C 9.212323 7.410106 7.553759 7.333963 7.902545 23 C 9.216064 7.603534 7.587472 7.528025 7.942521 24 C 8.349231 6.779918 6.569563 6.589141 6.879219 25 C 7.384976 5.594762 5.322049 5.229783 5.568129 26 C 3.218327 2.512411 1.526216 2.538121 3.003521 27 C 3.606202 3.567761 2.533169 3.629315 3.682416 28 C 4.237577 4.702519 3.806451 4.779013 4.685051 29 C 4.539327 5.064390 4.351043 5.133858 5.126168 30 C 4.231780 4.383423 3.849074 4.427642 4.658776 31 C 3.574904 3.107895 2.562990 3.125098 3.624974 32 H 3.131941 4.461810 5.200837 6.636575 7.615858 33 H 1.080476 2.854805 3.539343 4.812899 5.838405 34 H 4.376032 2.655583 1.924536 2.487715 3.075418 35 H 4.872357 2.749984 2.166471 1.092104 2.154474 36 H 8.144688 5.732804 5.869166 4.953808 5.683911 37 H 8.579255 6.487813 6.780977 6.303462 7.067093 38 H 10.039844 8.262349 8.510101 8.263327 8.882943 39 H 8.603050 7.243216 6.914293 7.064377 7.216260 40 H 6.852785 5.129432 4.619242 4.608372 4.789450 41 H 3.913733 3.807904 2.725459 3.871232 3.833283 42 H 5.362773 6.108967 5.433898 6.185507 6.094027 43 H 4.886326 5.066509 4.698363 5.102216 5.371775 44 H 2.733376 1.090364 2.190366 2.807694 4.226674 45 H 3.308972 1.090312 2.180505 2.762044 4.198782 46 H 6.024003 4.220632 2.781910 2.169546 1.092036 47 H 6.795319 4.715325 3.510891 2.171494 1.092344 48 H 5.800467 4.242342 2.824855 2.173989 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734855 6.613648 5.702158 0.000000 20 C 3.596573 2.537511 1.474673 4.227567 0.000000 21 C 4.716931 3.034790 2.503551 3.719575 1.400259 22 C 5.972911 4.411644 3.775461 2.453549 2.420882 23 C 6.316421 5.202709 4.266743 1.435423 2.792144 24 C 5.538489 4.939356 3.764801 2.453760 2.421024 25 C 4.155882 3.756632 2.486853 3.720068 1.399874 26 C 3.866650 6.243113 5.748524 10.258711 6.749534 27 C 4.882223 7.240873 6.554912 10.498131 7.363987 28 C 6.137901 8.534756 7.908956 11.833952 8.745505 29 C 6.585782 8.991447 8.551338 12.879556 9.539228 30 C 5.874227 8.214189 7.955360 12.693979 9.079915 31 C 4.527820 6.848355 6.598243 11.451284 7.747338 32 H 6.812879 8.022624 7.120480 8.898348 7.200764 33 H 5.697625 7.608706 7.193493 11.235754 8.050110 34 H 2.452596 4.194877 3.175133 7.071906 3.772068 35 H 2.120057 4.267342 4.329133 9.790000 5.699093 36 H 3.489686 1.079781 2.208800 6.611439 2.940101 37 H 4.822896 2.753607 2.729246 4.584734 2.161155 38 H 6.859492 5.077127 4.648597 2.675423 3.403665 39 H 6.179922 5.875678 4.633372 2.675753 3.403988 40 H 3.778695 4.023020 2.686522 4.593553 2.150956 41 H 4.904134 7.143432 6.283424 9.740163 6.905429 42 H 7.650970 10.059259 9.629180 13.898195 10.611125 43 H 6.517841 8.773309 8.654928 13.585786 9.854564 44 H 3.356041 5.095331 4.951001 9.787837 6.059314 45 H 2.579635 3.930965 3.509102 8.029879 4.423391 46 H 2.771785 4.805715 4.202317 8.590392 5.102772 47 H 2.697436 4.501113 4.416777 9.468546 5.611763 48 H 3.440363 5.716497 5.412478 10.249576 6.538447 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789277 2.426748 1.399151 0.000000 25 C 2.414422 2.789177 2.407553 1.386116 0.000000 26 C 8.005813 9.042360 8.997998 7.904735 6.702587 27 C 8.678798 9.581025 9.337526 8.131766 7.056644 28 C 10.061997 10.964318 10.698022 9.472110 8.421412 29 C 10.818275 11.820288 11.680854 10.510392 9.378187 30 C 10.293790 11.396361 11.419522 10.343154 9.121306 31 C 8.937312 10.064330 10.147685 9.121958 7.867694 32 H 7.959123 8.392938 8.117271 7.368356 6.879870 33 H 9.047041 10.005591 10.068297 9.183831 8.136248 34 H 5.091480 5.978187 5.818190 4.709164 3.526710 35 H 6.793393 8.061472 8.385692 7.534675 6.162439 36 H 2.942691 4.262041 5.272441 5.281555 4.281339 37 H 1.084394 2.133394 3.385685 3.873436 3.402008 38 H 2.146828 1.083860 2.157616 3.408534 3.873013 39 H 3.873251 3.408641 2.157053 1.083981 2.147627 40 H 3.395718 3.872729 3.390732 2.142425 1.083569 41 H 8.238917 9.026211 8.650778 7.392280 6.419006 42 H 11.896274 12.887137 12.719693 11.529584 10.419310 43 H 11.021452 12.176197 12.282705 11.252664 9.998071 44 H 6.996575 8.148955 8.469380 7.717565 6.493388 45 H 5.341655 6.429073 6.724622 6.024325 4.851624 46 H 6.461528 7.448672 7.319020 6.159354 4.927875 47 H 6.817119 7.974701 8.117557 7.145061 5.828683 48 H 7.844095 8.946216 8.938001 7.824596 6.542531 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405790 1.385303 0.000000 29 C 2.825228 2.428910 1.384946 0.000000 30 C 2.443023 2.785962 2.380715 1.390394 0.000000 31 C 1.394882 2.378960 2.720488 2.394077 1.384315 32 H 5.559043 5.491717 6.268733 7.036029 7.089733 33 H 3.050403 3.544871 3.919590 3.900475 3.445870 34 H 3.196753 3.609171 4.993504 5.876992 5.634910 35 H 2.758515 4.040247 4.998791 5.055858 4.099594 36 H 7.296760 8.316065 9.604918 10.031247 9.209510 37 H 8.304515 9.118216 10.487047 11.128955 10.480141 38 H 10.013664 10.597142 11.981317 12.807162 12.337520 39 H 8.131784 8.174373 9.461650 10.592724 10.567113 40 H 5.898214 6.137486 7.480512 8.486165 8.320290 41 H 2.146052 1.081634 2.145980 3.402898 3.867490 42 H 3.908209 3.404897 2.147717 1.083161 2.162211 43 H 3.410131 3.868854 3.377244 2.162189 1.083384 44 H 2.752881 3.993153 4.928750 4.988051 4.059350 45 H 3.461350 4.469030 5.689963 6.121648 5.431068 46 H 3.332492 3.678601 4.770806 5.476189 5.248280 47 H 4.010147 4.743078 5.666782 5.989910 5.425365 48 H 2.668738 3.205977 3.956741 4.270906 3.875471 31 32 33 34 35 31 C 0.000000 32 H 6.398893 0.000000 33 H 2.983655 4.162759 0.000000 34 H 4.434738 5.026594 4.941000 0.000000 35 H 2.823929 7.125611 4.717372 3.490632 0.000000 36 H 7.846017 8.836806 8.537387 5.235126 5.212405 37 H 9.101488 8.416766 9.218389 5.621941 6.806313 38 H 10.990846 9.139417 10.837168 6.998894 8.928225 39 H 9.422400 7.416279 9.464299 4.995866 8.072149 40 H 7.124698 6.526818 7.564309 2.752249 5.623866 41 H 3.367026 5.153938 4.128215 3.169640 4.522732 42 H 3.386796 7.794273 4.662437 6.930417 6.063137 43 H 2.135613 7.882249 3.961208 6.556477 4.572293 44 H 2.821934 5.161079 2.695672 3.633782 2.562365 45 H 4.113962 4.605723 3.796482 2.539950 3.070492 46 H 4.258941 7.390247 6.180874 2.647501 3.061409 47 H 4.432522 8.586728 6.758130 3.888606 2.512377 48 H 3.076611 7.833101 5.640963 3.742524 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.726945 2.457342 0.000000 39 H 6.291900 4.957376 4.303540 0.000000 40 H 4.747511 4.298138 4.956573 2.472073 0.000000 41 H 8.219165 8.789838 10.064638 7.332403 5.455157 42 H 11.095177 12.212026 13.878519 11.571143 9.507583 43 H 9.719588 11.124114 13.085596 11.529008 9.238562 44 H 5.985378 6.999895 8.945094 8.242330 6.075962 45 H 4.836453 5.447345 7.241038 6.598896 4.561428 46 H 5.816581 6.899036 8.475607 6.380582 4.040523 47 H 5.393095 7.007548 8.908520 7.556033 5.157840 48 H 6.714328 8.125845 9.936715 8.085583 5.700085 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950467 2.518444 0.000000 44 H 4.475960 5.985006 4.539140 0.000000 45 H 4.538356 7.176811 6.087689 1.771937 0.000000 46 H 3.518259 6.436058 6.082672 4.762049 4.411456 47 H 4.912004 6.909354 6.005738 4.906576 4.853152 48 H 3.564018 5.172136 4.573617 4.424017 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319035 0.0729710 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4736197546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4311631226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000438 -0.000024 -0.000032 Rot= 1.000000 -0.000001 0.000006 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3051 2949. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000689 0.000002340 0.000002021 2 9 0.000000494 0.000002298 0.000001819 3 9 -0.000000287 -0.000001023 -0.000001620 4 8 0.000000523 0.000001947 -0.000003534 5 7 0.000002316 -0.000001578 0.000000858 6 7 -0.000000043 -0.000000595 -0.000000667 7 7 0.000005842 -0.000000772 -0.000001338 8 7 -0.000001925 -0.000000440 0.000000280 9 7 0.000000256 -0.000002929 -0.000001068 10 6 -0.000000936 -0.000001273 -0.000001411 11 6 0.000000210 -0.000001942 0.000001397 12 6 0.000003204 0.000000526 0.000000500 13 6 -0.000001705 0.000001281 0.000000834 14 6 0.000000363 0.000000072 -0.000001555 15 6 -0.000002835 0.000001695 0.000000320 16 6 0.000000558 0.000002799 0.000000786 17 6 0.000000577 0.000001211 0.000001886 18 6 0.000000442 0.000000524 -0.000000861 19 6 0.000000327 -0.000003174 -0.000001413 20 6 0.000000068 -0.000000505 0.000000749 21 6 0.000000636 0.000000673 -0.000002091 22 6 0.000000323 -0.000001001 0.000000402 23 6 -0.000000933 -0.000001260 -0.000000736 24 6 -0.000000182 -0.000001746 -0.000002434 25 6 -0.000001889 -0.000000604 -0.000001286 26 6 0.000001244 -0.000000947 0.000001441 27 6 -0.000000940 0.000000356 -0.000000838 28 6 -0.000004104 0.000000959 0.000000883 29 6 0.000000213 -0.000000013 0.000000217 30 6 0.000000104 0.000001307 0.000000324 31 6 -0.000000860 0.000001712 -0.000000255 32 1 0.000002103 -0.000002556 -0.000001066 33 1 0.000002134 0.000000461 0.000000538 34 1 -0.000000559 -0.000001908 0.000002692 35 1 0.000000068 0.000001556 0.000001499 36 1 0.000000793 0.000000738 0.000001078 37 1 0.000000848 -0.000000237 0.000000132 38 1 0.000000981 -0.000001675 -0.000000605 39 1 -0.000000685 -0.000002195 -0.000001492 40 1 -0.000000961 -0.000001063 -0.000000635 41 1 -0.000001120 -0.000000835 -0.000000310 42 1 -0.000001053 0.000000607 0.000000472 43 1 -0.000000503 0.000002059 0.000001441 44 1 0.000001903 -0.000000311 0.000001268 45 1 0.000001030 0.000001810 0.000000066 46 1 -0.000001635 0.000000724 -0.000000198 47 1 -0.000001867 0.000001591 0.000000639 48 1 -0.000001851 0.000001336 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003356 RMS 0.000000677 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= -7.45D-09 DEPred=-8.46D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 9.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00002 0.00234 0.00283 0.00379 0.00487 Eigenvalues --- 0.00703 0.00807 0.00890 0.01164 0.01379 Eigenvalues --- 0.01560 0.01609 0.01715 0.01865 0.01936 Eigenvalues --- 0.01995 0.02082 0.02119 0.02164 0.02201 Eigenvalues --- 0.02209 0.02224 0.02287 0.02335 0.02398 Eigenvalues --- 0.02430 0.02556 0.02581 0.02690 0.02805 Eigenvalues --- 0.03107 0.03393 0.03886 0.04265 0.04429 Eigenvalues --- 0.04858 0.05066 0.05273 0.05287 0.05458 Eigenvalues --- 0.05634 0.05654 0.06504 0.06661 0.07212 Eigenvalues --- 0.07598 0.08178 0.08381 0.08730 0.11255 Eigenvalues --- 0.11579 0.12309 0.12957 0.13437 0.13853 Eigenvalues --- 0.14394 0.14646 0.14964 0.15178 0.15467 Eigenvalues --- 0.15825 0.15888 0.16000 0.16100 0.16687 Eigenvalues --- 0.17788 0.18209 0.18981 0.19111 0.20212 Eigenvalues --- 0.20951 0.21390 0.21684 0.22023 0.22221 Eigenvalues --- 0.22448 0.22745 0.23061 0.23695 0.23888 Eigenvalues --- 0.24064 0.24571 0.25473 0.26071 0.27140 Eigenvalues --- 0.28068 0.28481 0.28732 0.29365 0.29883 Eigenvalues --- 0.31040 0.32281 0.33001 0.33098 0.33980 Eigenvalues --- 0.34297 0.34421 0.34723 0.35005 0.35155 Eigenvalues --- 0.35405 0.35515 0.35576 0.35634 0.35696 Eigenvalues --- 0.35768 0.36039 0.36178 0.36456 0.36742 Eigenvalues --- 0.36823 0.37454 0.37903 0.38426 0.40234 Eigenvalues --- 0.41339 0.41637 0.43261 0.43361 0.43549 Eigenvalues --- 0.44866 0.45620 0.46239 0.46507 0.47247 Eigenvalues --- 0.47747 0.48555 0.48884 0.49694 0.49971 Eigenvalues --- 0.51125 0.51688 0.52732 0.53867 0.59555 Eigenvalues --- 0.60137 0.63894 1.27470 Eigenvalue 1 is 2.26D-05 Eigenvector: D60 D62 D61 D54 D57 1 -0.24808 -0.24107 -0.24018 -0.22260 -0.21916 D56 D55 D59 D58 D46 1 -0.21558 -0.21470 -0.21215 -0.21126 -0.17862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-2.76928072D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01186 0.00291 0.61299 0.03231 0.33994 Iteration 1 RMS(Cart)= 0.00024176 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00001 3.27533 R2 3.24653 0.00000 0.00000 0.00001 0.00001 3.24655 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54154 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84115 0.00000 0.00001 -0.00001 -0.00001 1.84115 R7 2.55561 0.00000 -0.00001 0.00003 0.00002 2.55563 R8 2.54008 0.00000 0.00000 0.00002 0.00001 2.54009 R9 2.73576 0.00000 -0.00001 -0.00001 -0.00002 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49736 0.00000 0.00001 -0.00002 -0.00002 2.49735 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06049 0.00000 -0.00001 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06423 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00001 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00001 0.00001 0.00002 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61598 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00001 0.00000 1.56335 A2 1.86054 0.00000 0.00000 0.00001 0.00002 1.86055 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11309 0.00000 -0.00002 -0.00001 -0.00002 2.11307 A5 2.25542 0.00000 0.00001 0.00001 0.00002 2.25544 A6 1.78840 0.00000 0.00000 -0.00002 -0.00002 1.78839 A7 1.78573 0.00000 -0.00001 0.00002 0.00002 1.78574 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00000 0.00000 0.00001 2.00891 A10 2.12278 0.00000 0.00000 -0.00002 -0.00002 2.12276 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15149 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95450 0.00000 -0.00001 -0.00001 -0.00002 1.95448 A16 1.90054 0.00000 0.00002 0.00000 0.00001 1.90056 A17 1.86037 0.00000 -0.00001 0.00000 -0.00002 1.86035 A18 1.93137 0.00000 0.00000 0.00003 0.00003 1.93140 A19 1.91786 0.00000 0.00002 -0.00001 0.00000 1.91787 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89707 A21 1.91351 0.00000 -0.00001 0.00000 0.00000 1.91350 A22 1.92944 0.00000 0.00001 0.00002 0.00003 1.92947 A23 1.86968 0.00000 0.00000 -0.00004 -0.00004 1.86964 A24 1.91497 0.00000 0.00001 -0.00002 -0.00001 1.91496 A25 1.90809 0.00000 0.00001 0.00001 0.00003 1.90812 A26 1.92757 0.00000 -0.00002 0.00002 0.00000 1.92757 A27 1.94415 0.00000 0.00000 -0.00002 -0.00001 1.94414 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00001 1.90221 A32 1.88996 0.00000 0.00000 0.00002 0.00001 1.88997 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92526 0.00000 0.00001 -0.00001 0.00000 1.92526 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89865 0.00000 0.00000 0.00001 0.00001 1.89866 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98479 0.00000 0.00000 -0.00001 -0.00001 1.98478 A40 2.14645 0.00000 0.00001 0.00001 0.00001 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A44 2.24732 0.00000 0.00000 -0.00001 -0.00001 2.24731 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00001 -0.00002 -0.00001 2.08173 A47 2.20844 0.00000 -0.00001 0.00002 0.00002 2.20846 A48 2.11336 0.00000 -0.00001 0.00001 0.00000 2.11336 A49 2.09042 0.00000 0.00001 -0.00001 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00001 2.10630 A52 2.10031 0.00000 0.00000 -0.00001 -0.00001 2.10029 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A56 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A57 2.09185 0.00000 -0.00001 0.00001 0.00000 2.09185 A58 2.09282 0.00000 0.00001 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09850 A60 2.08785 0.00000 0.00000 0.00001 0.00000 2.08786 A61 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 -0.00001 -0.00001 2.08527 A65 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A66 2.09926 0.00000 0.00001 -0.00001 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 -0.00001 -0.00001 2.08885 A71 2.10128 0.00000 0.00000 0.00001 0.00001 2.10130 A72 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06887 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07605 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00001 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11825 0.00000 0.00001 0.00001 0.00001 2.11827 A80 2.08329 0.00000 0.00000 -0.00001 -0.00001 2.08327 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00002 -0.00003 -0.00005 3.14150 A85 3.14187 0.00000 -0.00001 0.00000 -0.00001 3.14186 D1 0.00027 0.00000 0.00000 -0.00006 -0.00006 0.00021 D2 3.12763 0.00000 -0.00003 0.00002 -0.00001 3.12762 D3 0.00806 0.00000 0.00000 0.00007 0.00007 0.00813 D4 -3.11313 0.00000 0.00001 0.00004 0.00005 -3.11308 D5 1.26509 0.00000 0.00001 -0.00003 -0.00002 1.26507 D6 -0.84829 0.00000 0.00000 -0.00003 -0.00002 -0.84831 D7 -2.94938 0.00000 0.00002 -0.00004 -0.00001 -2.94939 D8 0.00506 0.00000 0.00000 -0.00003 -0.00004 0.00502 D9 3.08672 0.00000 -0.00001 0.00002 0.00001 3.08673 D10 -0.00606 0.00000 0.00001 0.00004 0.00005 -0.00601 D11 -3.14007 0.00000 0.00001 0.00004 0.00005 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0.95326 0.00000 -0.00013 -0.00004 -0.00017 0.95310 D31 3.07535 0.00000 -0.00012 -0.00002 -0.00014 3.07521 D32 -1.09150 0.00000 -0.00013 0.00000 -0.00013 -1.09164 D33 3.07726 0.00000 -0.00011 -0.00003 -0.00015 3.07712 D34 -1.08383 0.00000 -0.00010 -0.00002 -0.00012 -1.08395 D35 1.03249 0.00000 -0.00011 0.00000 -0.00011 1.03238 D36 -1.11078 0.00000 -0.00012 -0.00002 -0.00013 -1.11091 D37 1.01131 0.00000 -0.00010 0.00000 -0.00011 1.01120 D38 3.12764 0.00000 -0.00012 0.00002 -0.00010 3.12754 D39 -1.04246 0.00000 -0.00002 -0.00008 -0.00010 -1.04256 D40 1.08933 0.00000 -0.00002 -0.00009 -0.00011 1.08921 D41 -3.13072 0.00000 -0.00003 -0.00007 -0.00009 -3.13081 D42 3.12822 0.00000 -0.00003 -0.00008 -0.00011 3.12811 D43 -1.02318 0.00000 -0.00002 -0.00010 -0.00012 -1.02330 D44 1.03996 0.00000 -0.00003 -0.00007 -0.00010 1.03986 D45 1.02365 0.00000 -0.00004 -0.00010 -0.00014 1.02352 D46 -3.12774 0.00000 -0.00003 -0.00012 -0.00015 -3.12789 D47 -1.06460 0.00000 -0.00004 -0.00009 -0.00013 -1.06473 D48 -0.02881 0.00000 0.00009 -0.00006 0.00003 -0.02878 D49 -3.13851 0.00000 0.00004 -0.00005 -0.00001 -3.13852 D50 2.04342 0.00000 0.00009 -0.00007 0.00002 2.04344 D51 -1.06628 0.00000 0.00004 -0.00006 -0.00002 -1.06630 D52 -2.13109 0.00000 0.00010 -0.00007 0.00003 -2.13106 D53 1.04239 0.00000 0.00005 -0.00006 -0.00001 1.04238 D54 1.00718 0.00000 -0.00006 -0.00014 -0.00019 1.00699 D55 3.10363 0.00000 -0.00006 -0.00013 -0.00019 3.10344 D56 -1.08909 0.00000 -0.00005 -0.00013 -0.00019 -1.08928 D57 -1.13140 0.00000 -0.00006 -0.00013 -0.00020 -1.13160 D58 0.96504 0.00000 -0.00006 -0.00013 -0.00019 0.96485 D59 3.05551 0.00000 -0.00006 -0.00013 -0.00019 3.05532 D60 3.08515 0.00000 -0.00006 -0.00015 -0.00021 3.08494 D61 -1.10159 0.00000 -0.00006 -0.00014 -0.00021 -1.10179 D62 0.98888 0.00000 -0.00006 -0.00015 -0.00020 0.98867 D63 2.36964 0.00000 0.00005 -0.00008 -0.00003 2.36961 D64 -0.78753 0.00000 0.00001 0.00001 0.00002 -0.78751 D65 -1.76459 0.00000 0.00005 -0.00010 -0.00005 -1.76463 D66 1.36143 0.00000 0.00002 -0.00001 0.00000 1.36143 D67 0.30961 0.00000 0.00005 -0.00009 -0.00003 0.30957 D68 -2.84757 0.00000 0.00002 0.00000 0.00001 -2.84755 D69 -0.01465 0.00000 -0.00001 -0.00006 -0.00007 -0.01472 D70 3.13765 0.00000 -0.00002 0.00000 -0.00002 3.13763 D71 3.10449 0.00000 -0.00002 -0.00003 -0.00004 3.10444 D72 -0.02640 0.00000 -0.00003 0.00004 0.00001 -0.02640 D73 2.83190 0.00000 0.00004 0.00006 0.00010 2.83199 D74 -0.30747 0.00000 0.00005 0.00004 0.00009 -0.30738 D75 -0.32089 0.00000 0.00006 -0.00001 0.00005 -0.32085 D76 2.82292 0.00000 0.00006 -0.00003 0.00004 2.82296 D77 3.13262 0.00000 0.00001 -0.00003 -0.00002 3.13260 D78 -0.02749 0.00000 0.00002 -0.00003 -0.00001 -0.02750 D79 -0.01118 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D80 3.11189 0.00000 0.00001 -0.00001 0.00000 3.11189 D81 -3.13625 0.00000 -0.00002 0.00001 -0.00001 -3.13626 D82 -0.00121 0.00000 -0.00001 0.00001 0.00000 -0.00121 D83 0.00752 0.00000 -0.00001 0.00000 -0.00002 0.00750 D84 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00729 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11605 0.00000 0.00000 0.00002 0.00002 -3.11604 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13796 0.00000 -0.00002 0.00000 -0.00002 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00002 0.00037 D91 0.00601 0.00000 -0.00003 0.00002 0.00000 0.00600 D92 -3.13157 0.00000 -0.00002 0.00001 0.00000 -3.13157 D93 -3.14156 0.00000 0.00001 -0.00002 0.00000 -3.14156 D94 0.00322 0.00000 0.00001 -0.00001 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 -0.00001 -0.00001 -0.00400 D96 3.14079 0.00000 0.00000 0.00000 -0.00001 3.14078 D97 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D98 -3.13505 0.00000 0.00000 0.00002 0.00002 -3.13503 D99 3.13838 0.00000 0.00001 0.00001 0.00002 3.13840 D100 0.00335 0.00000 0.00001 0.00001 0.00002 0.00337 D101 -3.10964 0.00000 -0.00005 0.00000 -0.00005 -3.10969 D102 0.02728 0.00000 -0.00004 0.00000 -0.00003 0.02725 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13869 0.00000 0.00001 -0.00001 0.00000 3.13870 D105 -0.02213 0.00000 0.00004 -0.00006 -0.00003 -0.02216 D106 3.10872 0.00000 0.00005 -0.00002 0.00003 3.10875 D107 -3.13278 0.00000 -0.00001 -0.00006 -0.00007 -3.13285 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13914 0.00000 0.00001 0.00002 0.00003 3.13917 D110 -0.00045 0.00000 0.00001 0.00002 0.00002 -0.00043 D111 0.00225 0.00000 -0.00001 0.00002 0.00001 0.00226 D112 -3.13734 0.00000 -0.00001 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D114 0.00065 0.00000 0.00000 -0.00003 -0.00003 0.00062 D115 -0.00082 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 -0.00002 -0.00002 3.14022 D117 0.00070 0.00000 0.00000 -0.00001 -0.00002 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 -0.00001 0.00001 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00003 0.00002 0.00012 D121 3.13173 0.00000 0.00001 0.00007 0.00008 3.13182 D122 0.00070 0.00000 0.00001 0.00002 0.00003 0.00073 D123 -0.00875 0.00000 0.00001 0.00005 0.00006 -0.00869 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001289 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-1.085707D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.928011 6.677601 2 9 0 -2.006727 10.812277 2.835332 3 9 0 2.412738 9.468734 0.000501 4 8 0 1.072933 8.393504 4.471804 5 7 0 1.117031 11.170157 5.084198 6 7 0 2.152015 10.907132 5.913992 7 7 0 2.698759 12.551891 4.461734 8 7 0 -0.511495 7.358219 6.486352 9 7 0 3.789942 4.281277 11.978078 10 6 0 3.071345 11.760251 5.502193 11 6 0 1.463141 12.146081 4.227144 12 6 0 -0.104967 10.396348 5.145432 13 6 0 -0.064492 9.169127 4.193707 14 6 0 -1.365287 8.319684 4.372400 15 6 0 -1.373995 7.104522 3.433738 16 6 0 -1.499520 7.859486 5.800585 17 6 0 -2.209282 7.235780 8.040777 18 6 0 -0.891006 7.007117 7.765476 19 6 0 2.997924 4.743701 11.268032 20 6 0 0.109638 6.428818 8.681414 21 6 0 -0.108324 6.398223 10.064264 22 6 0 0.832926 5.843232 10.916283 23 6 0 2.017524 5.315740 10.389376 24 6 0 2.251181 5.348536 9.010262 25 6 0 1.300455 5.902341 8.167202 26 6 0 0.062718 9.652273 2.751579 27 6 0 1.188342 9.325169 1.997570 28 6 0 1.313822 9.799169 0.701946 29 6 0 0.353648 10.599695 0.105892 30 6 0 -0.774983 10.932183 0.846726 31 6 0 -0.898880 10.457577 2.141221 32 1 0 4.042625 11.817734 5.972861 33 1 0 0.793171 12.525528 3.469129 34 1 0 0.904109 7.946227 5.320736 35 1 0 -2.219808 8.957370 4.136087 36 1 0 -2.757781 7.022184 8.946010 37 1 0 -1.011425 6.825377 10.485991 38 1 0 0.658413 5.825024 11.985846 39 1 0 3.169807 4.939970 8.605028 40 1 0 1.475158 5.924015 7.098031 41 1 0 1.961533 8.705119 2.430759 42 1 0 0.486290 10.953068 -0.909374 43 1 0 -1.558212 11.555420 0.432182 44 1 0 -0.946409 11.045246 4.900906 45 1 0 -0.210171 10.061750 6.177788 46 1 0 -0.494868 6.482493 3.614768 47 1 0 -2.270644 6.503262 3.600220 48 1 0 -1.365363 7.426965 2.390177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904548 0.000000 3 F 8.728033 5.419690 0.000000 4 O 4.649015 4.244150 4.789963 0.000000 5 N 5.471938 3.865662 5.515222 2.843725 0.000000 6 N 5.994044 5.175160 6.091497 3.092354 1.352380 7 N 7.660645 5.273807 5.430494 4.464930 2.190551 8 N 2.553171 5.243680 7.421029 2.764169 4.375958 9 N 9.348844 12.642988 13.125119 8.979794 10.105776 10 C 7.269312 5.813571 5.996117 4.048498 2.083811 11 C 6.607063 3.969402 5.092586 3.780734 1.344158 12 C 4.096397 3.020968 5.802552 2.419216 1.447692 13 C 4.035562 2.883991 4.879488 1.404515 2.488593 14 C 2.848953 2.997840 5.891289 2.441362 3.846265 15 C 3.717753 3.808660 5.631692 2.954067 5.045654 16 C 1.733229 4.215325 7.178886 2.944206 4.280198 17 C 1.717998 6.318942 9.539139 4.985060 5.940121 18 C 2.539595 6.326958 8.790285 4.077671 5.343441 19 C 8.191583 11.531894 12.232155 7.950809 9.114653 20 C 3.986061 7.607259 9.481751 4.744338 6.036149 21 C 4.704318 8.680166 10.819571 6.054100 7.005278 22 C 6.078635 9.902364 11.610097 6.934898 7.903801 23 C 6.760602 10.172025 11.195190 6.736657 7.951729 24 C 6.292499 9.279655 9.908477 5.590858 7.112773 25 C 4.975468 7.967042 8.980609 4.462469 6.106426 26 C 5.265322 2.373862 3.622804 2.358857 2.976014 27 C 6.429436 3.622402 2.346921 2.646347 3.596712 28 C 7.599846 4.074772 1.344927 4.030602 4.595918 29 C 7.843770 3.614748 2.351602 4.944273 5.068700 30 C 6.924115 2.342248 3.608232 4.795923 4.646775 31 C 5.600216 1.354595 4.065378 3.685113 3.637689 32 H 8.070032 6.888373 6.621436 4.774682 3.125408 33 H 6.765050 3.343106 4.898813 4.261132 2.133158 34 H 4.126525 4.781678 5.735755 0.974292 3.239601 35 H 2.848959 2.275532 6.230974 3.357498 4.114588 36 H 2.453873 7.229749 10.618003 6.047595 6.865380 37 H 4.432374 8.684387 11.342738 6.555457 7.251676 38 H 6.777332 10.756746 12.649220 7.951714 8.741483 39 H 7.114950 9.724705 9.752986 5.779907 7.444822 40 H 4.914921 7.361334 7.988680 3.627290 5.630789 41 H 6.571615 4.511195 2.587053 2.247794 3.718916 42 H 8.877952 4.500864 2.596598 5.987704 6.030578 43 H 7.363540 2.555104 4.506556 5.765343 5.380206 44 H 4.130616 2.333484 6.146806 3.360596 2.075327 45 H 3.542078 3.868193 6.737224 2.709202 2.045965 46 H 4.208409 4.651910 5.516768 2.616195 5.170265 47 H 3.467255 4.384326 6.609543 3.938550 5.954700 48 H 4.613239 3.474168 4.914612 3.348530 5.237511 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473999 6.432655 0.000000 9 N 9.130055 11.228943 7.624237 0.000000 10 C 1.320060 1.359436 5.760486 9.919099 0.000000 11 C 2.203406 1.321540 5.650383 11.284774 2.088285 12 C 2.438351 3.602040 3.345678 9.962403 3.475121 13 C 3.300446 4.376127 2.955575 9.967155 4.273117 14 C 4.630638 5.868222 2.474302 10.036507 5.726922 15 C 5.748413 6.878803 3.182251 10.375100 6.761313 16 C 4.757595 6.437137 1.302972 8.885010 6.016461 17 C 6.084649 8.072141 2.305148 7.760291 7.402720 18 C 5.281864 7.385502 1.379659 6.862033 6.589002 19 C 8.207873 10.362578 6.481989 1.159869 9.081975 20 C 5.646700 7.874089 2.463308 5.387446 6.877742 21 C 6.531780 8.782693 3.726338 4.831213 7.724904 22 C 7.239199 9.494664 4.871031 3.508711 8.326705 23 C 7.163156 9.378854 5.079493 2.595295 8.156398 24 C 6.363545 8.530988 4.247508 3.509240 7.354543 25 C 5.554281 7.739655 2.868449 4.831995 6.674836 26 C 3.992580 4.275644 4.420513 11.307877 4.589257 27 C 4.332394 4.331882 5.187244 11.481276 4.664515 28 C 5.394031 4.861228 6.538300 12.795681 5.475134 29 C 6.087912 5.318269 7.208739 13.880898 6.152465 30 C 5.851934 5.268646 6.681918 13.747003 6.095351 31 C 4.872768 4.765915 5.351285 12.525793 5.362441 32 H 2.099301 2.151386 6.394604 9.639745 1.080841 33 H 3.231566 2.148774 6.124286 12.220906 3.147868 34 H 3.267443 5.017051 1.925707 8.128966 4.390515 35 H 5.106403 6.100732 3.316529 10.930680 6.141553 36 H 6.956440 8.969962 3.347930 7.718724 8.263647 37 H 6.897191 9.102203 4.065828 5.634882 8.115432 38 H 8.057672 10.296894 5.827848 3.491373 9.115203 39 H 6.624545 8.679293 4.887607 3.492264 7.493566 40 H 5.166385 7.237127 2.525447 5.645500 6.257489 41 H 4.125295 4.412031 4.937393 10.680111 4.472048 42 H 7.023894 6.024953 8.283434 14.883324 6.960046 43 H 6.651039 5.945760 7.440772 14.656863 6.868753 44 H 3.262767 3.968640 4.036949 10.875232 4.124939 45 H 2.522733 4.196131 2.737716 9.113624 3.756285 46 H 5.645339 6.910442 3.002193 9.651420 6.643416 47 H 6.656390 7.875474 3.486447 10.576220 7.732417 48 H 6.074601 6.860999 4.184790 11.331389 6.938759 11 12 13 14 15 11 C 0.000000 12 C 2.522654 0.000000 13 C 3.346197 1.553541 0.000000 14 C 4.760506 2.549219 1.563826 0.000000 15 C 5.839191 3.921281 2.560263 1.535507 0.000000 16 C 5.443158 2.968109 2.521215 1.506491 2.487508 17 C 7.220910 4.774972 4.810188 3.917163 4.683988 18 C 6.668639 4.355384 4.256166 3.668888 4.359670 19 C 10.330774 8.891939 8.888693 8.909265 9.277031 20 C 7.372895 5.318883 5.261096 4.931367 5.495074 21 C 8.341423 6.338764 6.491785 6.137531 6.787095 22 C 9.212365 7.410347 7.553805 7.333987 7.902521 23 C 9.215964 7.603716 7.587470 7.528020 7.942483 24 C 8.349002 6.780026 6.569509 6.589106 6.879172 25 C 7.384769 5.594855 5.321995 5.229747 5.568088 26 C 3.218315 2.512428 1.526219 2.538119 3.003418 27 C 3.606114 3.567787 2.533171 3.629302 3.682312 28 C 4.237607 4.702568 3.806454 4.778988 4.684887 29 C 4.539494 5.064449 4.351046 5.133836 5.125968 30 C 4.232018 4.383482 3.849084 4.427639 4.658588 31 C 3.575089 3.107946 2.563007 3.125104 3.624819 32 H 3.131944 4.461782 5.200857 6.636515 7.615857 33 H 1.080475 2.854830 3.539213 4.812895 5.838251 34 H 4.375756 2.655572 1.924543 2.487764 3.075546 35 H 4.872400 2.749906 2.166460 1.092105 2.154470 36 H 8.144826 5.732957 5.869204 4.953832 5.683906 37 H 8.579425 6.488071 6.781053 6.303504 7.067082 38 H 10.039961 8.262628 8.510174 8.263369 8.882925 39 H 8.602710 7.243274 6.914204 7.064325 7.216208 40 H 6.852463 5.129445 4.619131 4.608300 4.789396 41 H 3.913517 3.807903 2.725447 3.871209 3.833226 42 H 5.362960 6.109026 5.433898 6.185482 6.093816 43 H 4.886634 5.066566 4.698368 5.102208 5.371570 44 H 2.733445 1.090360 2.190373 2.807751 4.226668 45 H 3.308991 1.090313 2.180499 2.761976 4.198749 46 H 6.023706 4.220570 2.781797 2.169540 1.092042 47 H 6.795262 4.715289 3.510865 2.171479 1.092341 48 H 5.800425 4.242318 2.824909 2.173972 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226571 1.365990 0.000000 19 C 7.734862 6.613669 5.702168 0.000000 20 C 3.596578 2.537517 1.474673 4.227577 0.000000 21 C 4.716956 3.034802 2.503551 3.719580 1.400257 22 C 5.972935 4.411661 3.775468 2.453550 2.420888 23 C 6.316426 5.202725 4.266749 1.435426 2.792151 24 C 5.538470 4.939364 3.764800 2.453768 2.421024 25 C 4.155857 3.756633 2.486848 3.720079 1.399870 26 C 3.866666 6.243159 5.748530 10.258630 6.749504 27 C 4.882187 7.240838 6.554829 10.497899 7.363845 28 C 6.137865 8.534733 7.908873 11.833686 8.745355 29 C 6.585781 8.991492 8.551316 12.879372 9.539147 30 C 5.874278 8.214316 7.955420 12.693926 9.079933 31 C 4.527890 6.848495 6.598331 11.451294 7.747395 32 H 6.812692 8.022276 7.120127 8.897875 7.200352 33 H 5.697725 7.608950 7.193602 11.235687 8.050155 34 H 2.452592 4.194825 3.175077 7.071814 3.771984 35 H 2.120075 4.267386 4.329165 9.790013 5.699113 36 H 3.489698 1.079778 2.208786 6.611461 2.940100 37 H 4.822929 2.753609 2.729236 4.584740 2.161143 38 H 6.859531 5.077153 4.648609 2.675411 3.403674 39 H 6.179894 5.875689 4.633373 2.675753 3.403989 40 H 3.778640 4.023008 2.686508 4.593568 2.150947 41 H 4.904051 7.143316 6.283263 9.739833 6.905197 42 H 7.650964 10.059301 9.629149 13.897977 10.611028 43 H 6.517908 8.773477 8.655023 13.585784 9.854623 44 H 3.356251 5.095652 4.951295 9.788132 6.059611 45 H 2.579664 3.931066 3.509283 8.030199 4.423643 46 H 2.771864 4.805851 4.202443 8.590427 5.102862 47 H 2.697329 4.500988 4.416631 9.468326 5.611578 48 H 3.440343 5.716470 5.412498 10.249609 6.538470 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407632 1.399696 0.000000 24 C 2.789270 2.426744 1.399153 0.000000 25 C 2.414415 2.789180 2.407560 1.386120 0.000000 26 C 8.005839 9.042368 8.997929 7.904596 6.702459 27 C 8.678704 9.580900 9.337316 8.131487 7.056393 28 C 10.061905 10.964186 10.697786 9.471794 8.421134 29 C 10.818270 11.820246 11.680698 10.510143 9.377969 30 C 10.293894 11.396437 11.419488 10.343022 9.121191 31 C 8.937446 10.064445 10.147707 9.121891 7.867636 32 H 7.958710 8.392513 8.116808 7.367876 6.879426 33 H 9.047230 10.005737 10.068262 9.183635 8.136082 34 H 5.091404 5.978110 5.818098 4.709055 3.526603 35 H 6.793444 8.061520 8.385706 7.534653 6.162414 36 H 2.942694 4.262052 5.272456 5.281565 4.281340 37 H 1.084391 2.133399 3.385685 3.873426 3.401994 38 H 2.146840 1.083859 2.157607 3.408526 3.873014 39 H 3.873244 3.408635 2.157049 1.083981 2.147633 40 H 3.395708 3.872730 3.390739 2.142432 1.083568 41 H 8.238719 9.025978 8.650469 7.391915 6.418674 42 H 11.896257 12.887077 12.719509 11.529302 10.419066 43 H 11.021609 12.176330 12.282720 11.252570 9.997991 44 H 6.996962 8.149341 8.469678 7.717764 6.493578 45 H 5.341957 6.429408 6.724932 6.024578 4.851849 46 H 6.461619 7.448746 7.319067 6.159383 4.927922 47 H 6.816930 7.974495 8.117341 7.144847 5.828480 48 H 7.844111 8.946238 8.938030 7.824627 6.542560 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405792 1.385303 0.000000 29 C 2.825227 2.428905 1.384939 0.000000 30 C 2.443026 2.785962 2.380711 1.390392 0.000000 31 C 1.394891 2.378966 2.720489 2.394074 1.384312 32 H 5.559275 5.492062 6.269251 7.036582 7.090190 33 H 3.050252 3.544566 3.919364 3.900434 3.445991 34 H 3.196733 3.609114 4.993444 5.876947 5.634896 35 H 2.758564 4.040299 4.998849 5.055925 4.099671 36 H 7.296818 8.316035 9.604904 10.031314 9.209668 37 H 8.304592 9.118180 10.487027 11.129032 10.480324 38 H 10.013710 10.597051 11.981227 12.807173 12.337654 39 H 8.131585 8.174025 9.461248 10.592382 10.566894 40 H 5.898012 6.137166 7.480157 8.485858 8.320078 41 H 2.146049 1.081637 2.145989 3.402898 3.867491 42 H 3.908204 3.404887 2.147707 1.083158 2.162206 43 H 3.410130 3.868852 3.377243 2.162194 1.083383 44 H 2.752874 3.993142 4.928754 4.988068 4.059378 45 H 3.461364 4.469072 5.690021 6.121699 5.431104 46 H 3.332192 3.678224 4.770349 5.475723 5.247882 47 H 4.010117 4.743019 5.666691 5.989825 5.425318 48 H 2.668711 3.206045 3.956704 4.270734 3.875221 31 32 33 34 35 31 C 0.000000 32 H 6.399215 0.000000 33 H 2.983756 4.162763 0.000000 34 H 4.434745 5.026343 4.940725 0.000000 35 H 2.823997 7.125551 4.717481 3.490653 0.000000 36 H 7.846183 8.836427 8.537697 5.235065 5.212458 37 H 9.101688 8.416376 9.218711 5.621870 6.806384 38 H 10.991012 9.139008 10.837407 6.998826 8.928296 39 H 9.422261 7.415778 9.463961 4.995753 8.072106 40 H 7.124549 6.526394 7.563995 2.752129 5.623800 41 H 3.367031 5.154202 4.127809 3.169548 4.522763 42 H 3.386789 7.794891 4.662414 6.930364 6.063205 43 H 2.135602 7.882722 3.961460 6.556467 4.572361 44 H 2.821963 5.161035 2.695803 3.633813 2.562366 45 H 4.113984 4.605621 3.796542 2.539999 3.070315 46 H 4.258621 7.390145 6.180496 2.647636 3.061406 47 H 4.432496 8.586641 6.758094 3.888621 2.512446 48 H 3.076392 7.833314 5.640811 3.742768 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.336672 0.000000 38 H 4.726964 2.457363 0.000000 39 H 6.291915 4.957366 4.303528 0.000000 40 H 4.747502 4.298118 4.956573 2.472088 0.000000 41 H 8.219044 8.789691 10.064431 7.331977 5.454771 42 H 11.095244 12.212098 13.878515 11.570759 9.507248 43 H 9.719797 11.124359 13.085795 11.528823 9.238377 44 H 5.985730 7.000335 8.945533 8.242461 6.076048 45 H 4.836562 5.447635 7.241397 6.599120 4.561582 46 H 5.816715 6.899137 8.475687 6.380589 4.040547 47 H 5.392963 7.007369 8.908317 7.555825 5.157639 48 H 6.714285 8.125846 9.936738 8.085622 5.700115 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950467 2.518450 0.000000 44 H 4.475930 5.985021 4.539172 0.000000 45 H 4.538388 7.176864 6.087713 1.771931 0.000000 46 H 3.517933 6.435571 6.082281 4.762012 4.411485 47 H 4.911938 6.909262 6.005691 4.906629 4.853065 48 H 3.564205 5.171949 4.573300 4.423939 4.756317 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774659 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): 0.2318935 0.0729720 0.0655487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4719515311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4294949531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000177 -0.000024 0.000038 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2928 901. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002402 -0.000003301 -0.000000083 2 9 0.000007393 0.000002913 0.000000241 3 9 0.000002272 -0.000000663 -0.000003755 4 8 0.000000339 0.000002008 -0.000000892 5 7 0.000007253 0.000006329 0.000009137 6 7 -0.000006316 0.000002239 -0.000016068 7 7 0.000014199 0.000008465 -0.000000991 8 7 -0.000002544 0.000001044 0.000002407 9 7 -0.000001028 -0.000002456 -0.000004480 10 6 0.000001503 -0.000004277 0.000002205 11 6 -0.000003768 -0.000015280 0.000007917 12 6 0.000002737 0.000000563 0.000002070 13 6 0.000000270 -0.000000165 -0.000003230 14 6 0.000001797 -0.000001599 0.000002473 15 6 -0.000000730 -0.000002799 -0.000000787 16 6 0.000004853 0.000009522 0.000006244 17 6 0.000000533 0.000006952 0.000001313 18 6 0.000003570 -0.000003481 -0.000010498 19 6 -0.000001191 -0.000001868 0.000001455 20 6 -0.000001566 -0.000001127 0.000001657 21 6 0.000002425 -0.000001007 0.000001428 22 6 -0.000001290 0.000001697 -0.000001743 23 6 0.000001416 -0.000002650 -0.000003517 24 6 -0.000000975 -0.000001648 -0.000003529 25 6 0.000002880 -0.000002480 0.000000460 26 6 -0.000003855 0.000004439 -0.000003018 27 6 -0.000003785 -0.000000150 0.000003781 28 6 -0.000002159 -0.000001617 0.000004441 29 6 -0.000000464 0.000004124 -0.000001435 30 6 -0.000003259 0.000001369 0.000001947 31 6 -0.000001665 -0.000003745 0.000006373 32 1 0.000003569 -0.000000696 -0.000001637 33 1 0.000002032 -0.000000449 -0.000000561 34 1 -0.000002776 -0.000005109 0.000004474 35 1 -0.000000773 0.000000544 0.000002814 36 1 -0.000001432 0.000002292 0.000002446 37 1 -0.000000726 0.000000070 0.000002194 38 1 -0.000000703 -0.000000841 -0.000000226 39 1 -0.000001270 -0.000002433 -0.000002354 40 1 0.000000482 -0.000001430 -0.000001053 41 1 -0.000001876 0.000000385 -0.000002757 42 1 -0.000001273 0.000000887 -0.000002043 43 1 -0.000000261 0.000002366 -0.000000209 44 1 -0.000001349 -0.000000422 -0.000000884 45 1 0.000000194 0.000001186 -0.000000173 46 1 -0.000005058 0.000002341 0.000000295 47 1 -0.000003062 -0.000000458 -0.000000844 48 1 -0.000002159 0.000000414 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016068 RMS 0.000003806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011546 RMS 0.000002447 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 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 3.63D-09 DEPred=-1.09D-09 R=-3.35D+00 Trust test=-3.35D+00 RLast= 9.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00115 0.00186 0.00284 0.00438 0.00679 Eigenvalues --- 0.00794 0.00838 0.01009 0.01338 0.01511 Eigenvalues --- 0.01562 0.01667 0.01711 0.01902 0.01951 Eigenvalues --- 0.01991 0.02075 0.02121 0.02164 0.02200 Eigenvalues --- 0.02210 0.02226 0.02297 0.02333 0.02356 Eigenvalues --- 0.02444 0.02548 0.02585 0.02731 0.02915 Eigenvalues --- 0.03136 0.03654 0.03840 0.04324 0.04766 Eigenvalues --- 0.04869 0.05096 0.05251 0.05320 0.05444 Eigenvalues --- 0.05628 0.05694 0.06543 0.06674 0.07105 Eigenvalues --- 0.07650 0.08338 0.08555 0.08793 0.11381 Eigenvalues --- 0.11644 0.12588 0.13045 0.13631 0.13870 Eigenvalues --- 0.14392 0.14702 0.15025 0.15161 0.15481 Eigenvalues --- 0.15823 0.15889 0.16046 0.16175 0.16817 Eigenvalues --- 0.17932 0.18288 0.18971 0.19308 0.20179 Eigenvalues --- 0.20923 0.21386 0.21707 0.22028 0.22189 Eigenvalues --- 0.22477 0.22738 0.23105 0.23740 0.23885 Eigenvalues --- 0.24017 0.24547 0.25505 0.26524 0.27076 Eigenvalues --- 0.27923 0.28687 0.29189 0.29685 0.30103 Eigenvalues --- 0.30889 0.32252 0.33056 0.33920 0.34026 Eigenvalues --- 0.34282 0.34566 0.34892 0.35117 0.35394 Eigenvalues --- 0.35438 0.35510 0.35567 0.35674 0.35760 Eigenvalues --- 0.35886 0.36084 0.36177 0.36662 0.36732 Eigenvalues --- 0.37383 0.37504 0.37904 0.38980 0.40126 Eigenvalues --- 0.41323 0.41539 0.43258 0.43322 0.43590 Eigenvalues --- 0.44831 0.45671 0.46425 0.47120 0.47440 Eigenvalues --- 0.48188 0.48717 0.49056 0.49665 0.49775 Eigenvalues --- 0.51055 0.51787 0.52495 0.53776 0.59684 Eigenvalues --- 0.60147 0.63981 1.27416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-3.16593400D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00588 0.03691 0.00931 0.93514 0.01277 Iteration 1 RMS(Cart)= 0.00017188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24655 0.00000 -0.00001 0.00000 -0.00001 3.24654 R3 2.55981 -0.00001 -0.00001 0.00000 -0.00001 2.55980 R4 2.54154 0.00000 0.00001 0.00000 0.00001 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84115 0.00001 0.00001 0.00000 0.00001 1.84116 R7 2.55563 -0.00001 -0.00003 0.00000 -0.00003 2.55560 R8 2.54009 -0.00001 -0.00002 0.00000 -0.00002 2.54007 R9 2.73574 0.00001 0.00001 0.00000 0.00002 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00000 2.56897 R12 2.49735 0.00001 0.00002 0.00000 0.00002 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60718 -0.00001 -0.00001 0.00000 -0.00002 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00002 0.00000 0.00002 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90169 0.00001 0.00002 0.00000 0.00002 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06365 R27 2.06423 0.00000 0.00001 0.00000 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61939 0.00000 -0.00001 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 -0.00001 0.00000 -0.00001 2.63381 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 -0.00001 0.00000 -0.00001 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11307 0.00000 0.00001 0.00000 0.00001 2.11308 A5 2.25544 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78839 0.00001 0.00002 0.00000 0.00002 1.78840 A7 1.78574 -0.00001 -0.00002 0.00000 -0.00002 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12276 0.00000 0.00002 0.00000 0.00002 2.12278 A11 2.15149 0.00000 -0.00001 0.00000 -0.00001 2.15148 A12 1.92892 0.00001 0.00001 0.00000 0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00002 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86035 0.00000 0.00001 0.00000 0.00000 1.86036 A18 1.93140 0.00000 -0.00003 0.00000 -0.00003 1.93137 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89707 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86964 0.00001 0.00004 0.00000 0.00004 1.86967 A24 1.91496 0.00000 0.00002 0.00000 0.00002 1.91498 A25 1.90812 0.00000 -0.00001 0.00000 -0.00001 1.90811 A26 1.92757 0.00000 -0.00002 0.00000 -0.00002 1.92755 A27 1.94414 0.00000 0.00002 0.00000 0.00002 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90221 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88997 0.00000 -0.00002 0.00000 -0.00002 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92526 0.00000 0.00001 0.00000 0.00001 1.92527 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14646 0.00000 -0.00001 0.00000 -0.00001 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10971 0.00000 -0.00001 0.00000 -0.00001 2.10970 A44 2.24731 0.00000 0.00001 0.00000 0.00001 2.24732 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99295 A46 2.08173 0.00000 0.00002 0.00000 0.00002 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11336 0.00000 -0.00001 0.00000 -0.00001 2.11335 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00001 0.00000 0.00001 2.10031 A53 2.07644 0.00000 -0.00001 0.00000 -0.00001 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 -0.00001 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00001 0.00000 0.00001 2.09604 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08786 0.00000 -0.00001 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08527 0.00000 0.00001 0.00000 0.00001 2.08528 A65 2.09156 0.00000 -0.00001 0.00000 -0.00001 2.09155 A66 2.09925 0.00001 0.00001 0.00000 0.00001 2.09926 A67 2.13976 -0.00001 -0.00001 0.00000 -0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00001 0.00000 0.00001 2.08886 A71 2.10130 0.00000 -0.00001 0.00000 -0.00001 2.10129 A72 2.06887 0.00000 0.00001 0.00000 0.00000 2.06887 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 -0.00001 0.00000 -0.00001 2.11826 A80 2.08327 0.00000 0.00001 0.00000 0.00001 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00003 0.00001 0.00003 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00021 0.00000 0.00006 0.00000 0.00006 0.00027 D2 3.12762 0.00000 -0.00002 0.00000 -0.00002 3.12760 D3 0.00813 0.00000 -0.00007 0.00000 -0.00007 0.00806 D4 -3.11308 0.00000 -0.00003 -0.00001 -0.00004 -3.11312 D5 1.26507 0.00000 0.00003 0.00002 0.00004 1.26511 D6 -0.84831 0.00000 0.00002 0.00002 0.00004 -0.84828 D7 -2.94939 0.00000 0.00003 0.00002 0.00005 -2.94935 D8 0.00502 0.00000 0.00003 0.00000 0.00004 0.00506 D9 3.08673 0.00000 -0.00002 0.00000 -0.00002 3.08671 D10 -0.00601 0.00000 -0.00004 0.00000 -0.00004 -0.00605 D11 -3.14003 0.00000 -0.00004 0.00000 -0.00004 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D49 -3.13852 0.00000 0.00005 0.00001 0.00005 -3.13846 D50 2.04344 0.00000 0.00006 0.00001 0.00007 2.04351 D51 -1.06630 0.00000 0.00006 0.00001 0.00006 -1.06624 D52 -2.13106 0.00000 0.00006 0.00001 0.00007 -2.13099 D53 1.04238 0.00000 0.00005 0.00001 0.00006 1.04244 D54 1.00699 0.00000 0.00014 -0.00001 0.00013 1.00712 D55 3.10344 0.00000 0.00013 0.00000 0.00013 3.10357 D56 -1.08928 0.00000 0.00013 0.00000 0.00013 -1.08915 D57 -1.13160 0.00000 0.00014 -0.00001 0.00013 -1.13147 D58 0.96485 0.00000 0.00013 0.00000 0.00013 0.96498 D59 3.05532 0.00000 0.00013 0.00000 0.00013 3.05545 D60 3.08494 0.00000 0.00015 0.00000 0.00015 3.08509 D61 -1.10179 0.00000 0.00015 0.00000 0.00015 -1.10165 D62 0.98867 0.00000 0.00015 0.00000 0.00015 0.98882 D63 2.36961 0.00000 0.00008 -0.00001 0.00007 2.36968 D64 -0.78751 0.00000 -0.00001 -0.00001 -0.00002 -0.78753 D65 -1.76463 0.00000 0.00010 -0.00001 0.00009 -1.76454 D66 1.36143 0.00000 0.00001 -0.00001 0.00000 1.36143 D67 0.30957 0.00000 0.00009 -0.00001 0.00008 0.30965 D68 -2.84755 0.00000 0.00000 -0.00002 -0.00001 -2.84756 D69 -0.01472 0.00000 0.00006 0.00000 0.00006 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00003 0.00001 0.00003 3.10447 D72 -0.02640 0.00000 -0.00004 0.00000 -0.00003 -0.02643 D73 2.83199 0.00000 -0.00006 0.00001 -0.00005 2.83195 D74 -0.30738 0.00000 -0.00004 0.00001 -0.00003 -0.30741 D75 -0.32085 0.00000 0.00001 0.00001 0.00002 -0.32082 D76 2.82296 0.00000 0.00003 0.00001 0.00004 2.82300 D77 3.13260 0.00000 0.00003 0.00000 0.00002 3.13263 D78 -0.02750 0.00000 0.00003 0.00000 0.00003 -0.02747 D79 -0.01119 0.00000 0.00001 0.00000 0.00001 -0.01118 D80 3.11189 0.00000 0.00001 0.00000 0.00001 3.11190 D81 -3.13626 0.00000 -0.00001 0.00000 -0.00001 -3.13627 D82 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D83 0.00750 0.00000 0.00000 0.00000 0.00001 0.00751 D84 -3.14063 0.00000 0.00001 0.00000 0.00001 -3.14062 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00001 0.00000 0.00000 3.13922 D87 -3.11604 0.00000 -0.00002 0.00000 -0.00002 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 -0.00001 0.00001 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00600 0.00000 -0.00002 0.00001 -0.00002 0.00599 D92 -3.13157 0.00000 -0.00001 0.00000 -0.00001 -3.13158 D93 -3.14156 0.00000 0.00002 -0.00001 0.00001 -3.14155 D94 0.00322 0.00000 0.00001 0.00000 0.00001 0.00322 D95 -0.00400 0.00000 0.00001 0.00000 0.00001 -0.00399 D96 3.14078 0.00000 0.00000 0.00000 0.00001 3.14079 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13503 0.00000 -0.00002 0.00000 -0.00001 -3.13504 D99 3.13840 0.00000 -0.00001 0.00000 -0.00001 3.13839 D100 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00176 0.00000 0.00001 0.00000 0.00001 0.00177 D104 3.13870 0.00000 0.00001 0.00000 0.00001 3.13870 D105 -0.02216 0.00000 0.00006 0.00000 0.00006 -0.02210 D106 3.10875 0.00000 0.00002 0.00000 0.00002 3.10877 D107 -3.13285 0.00000 0.00006 0.00000 0.00005 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 -0.00002 0.00000 -0.00002 3.13915 D110 -0.00043 0.00000 -0.00002 0.00000 -0.00002 -0.00045 D111 0.00226 0.00000 -0.00002 0.00000 -0.00002 0.00225 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00062 0.00000 0.00003 0.00000 0.00003 0.00065 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00002 0.00000 0.00003 3.14024 D117 0.00068 0.00000 0.00002 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 -0.00001 -3.14037 D120 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00010 D121 3.13182 0.00000 -0.00007 0.00000 -0.00006 3.13175 D122 0.00073 0.00000 -0.00002 0.00000 -0.00002 0.00070 D123 -0.00869 0.00000 -0.00005 0.00000 -0.00005 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-4.663686D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927861 6.677463 2 9 0 -2.006628 10.812456 2.835600 3 9 0 2.412500 9.468870 0.000278 4 8 0 1.072993 8.393399 4.471689 5 7 0 1.117137 11.170060 5.084225 6 7 0 2.152186 10.906950 5.913886 7 7 0 2.698832 12.551849 4.461751 8 7 0 -0.511449 7.358172 6.486303 9 7 0 3.789854 4.281551 11.978325 10 6 0 3.071490 11.760107 5.502108 11 6 0 1.463189 12.146039 4.227224 12 6 0 -0.104858 10.396230 5.145461 13 6 0 -0.064427 9.169054 4.193659 14 6 0 -1.365218 8.319595 4.372332 15 6 0 -1.373919 7.104413 3.433678 16 6 0 -1.499465 7.859428 5.800519 17 6 0 -2.209281 7.235699 8.040675 18 6 0 -0.890993 7.007047 7.765402 19 6 0 2.997835 4.743917 11.268243 20 6 0 0.109625 6.428802 8.681403 21 6 0 -0.108411 6.398256 10.064244 22 6 0 0.832818 5.843346 10.916331 23 6 0 2.017462 5.315873 10.389506 24 6 0 2.251190 5.348611 9.010402 25 6 0 1.300491 5.902350 8.167273 26 6 0 0.062706 9.652300 2.751561 27 6 0 1.188246 9.325190 1.997436 28 6 0 1.313648 9.799291 0.701840 29 6 0 0.353461 10.599908 0.105918 30 6 0 -0.775095 10.932390 0.846873 31 6 0 -0.898897 10.457698 2.141349 32 1 0 4.042807 11.817554 5.972706 33 1 0 0.793170 12.525542 3.469280 34 1 0 0.904151 7.946048 5.320587 35 1 0 -2.219747 8.957267 4.136013 36 1 0 -2.757808 7.022111 8.945896 37 1 0 -1.011556 6.825379 10.485915 38 1 0 0.658240 5.825176 11.985885 39 1 0 3.169848 4.940055 8.605229 40 1 0 1.475261 5.923987 7.098111 41 1 0 1.961441 8.705064 2.430501 42 1 0 0.486029 10.953338 -0.909341 43 1 0 -1.558325 11.555698 0.432436 44 1 0 -0.946318 11.045126 4.900990 45 1 0 -0.210029 10.061584 6.177803 46 1 0 -0.494868 6.482318 3.614818 47 1 0 -2.270633 6.503218 3.600062 48 1 0 -1.365145 7.426834 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649052 4.244136 4.790035 0.000000 5 N 5.471992 3.865502 5.515300 2.843765 0.000000 6 N 5.994161 5.174989 6.091519 3.092334 1.352365 7 N 7.660711 5.273634 5.430606 4.464993 2.190565 8 N 2.553175 5.243593 7.421122 2.764204 4.375912 9 N 9.348825 12.642838 13.125509 8.979878 10.105622 10 C 7.269418 5.813398 5.996179 4.048515 2.083813 11 C 6.607076 3.969218 5.092690 3.780783 1.344149 12 C 4.096423 3.020833 5.802586 2.419222 1.447700 13 C 4.035570 2.883962 4.879498 1.404516 2.488619 14 C 2.848938 2.997884 5.891251 2.441350 3.846301 15 C 3.717704 3.808885 5.631684 2.954036 5.045706 16 C 1.733226 4.215250 7.178898 2.944224 4.280183 17 C 1.717993 6.318786 9.539177 4.985103 5.940105 18 C 2.539595 6.326826 8.790381 4.077715 5.343405 19 C 8.191564 11.531751 12.232531 7.950904 9.114517 20 C 3.986055 7.607125 9.481940 4.744409 6.036083 21 C 4.704282 8.679958 10.819754 6.054171 7.005189 22 C 6.078598 9.902157 11.610342 6.934974 7.903682 23 C 6.760585 10.171884 11.195512 6.736746 7.951610 24 C 6.292508 9.279591 9.908829 5.590957 7.112680 25 C 4.975487 7.966989 8.980893 4.462558 6.106355 26 C 5.265278 2.373851 3.622808 2.358888 2.976028 27 C 6.429401 3.622389 2.346930 2.646402 3.596786 28 C 7.599783 4.074760 1.344933 4.030658 4.595968 29 C 7.843672 3.614742 2.351606 4.944326 5.068709 30 C 6.923991 2.342241 3.608238 4.795956 4.646739 31 C 5.600114 1.354588 4.065380 3.685128 3.637633 32 H 8.070169 6.888202 6.621489 4.774693 3.125411 33 H 6.765018 3.342915 4.898923 4.261189 2.133151 34 H 4.126558 4.781641 5.735834 0.974299 3.239674 35 H 2.848933 2.275569 6.230871 3.357493 4.114651 36 H 2.453863 7.229571 10.618041 6.047644 6.865361 37 H 4.432326 8.684139 11.342874 6.555528 7.251609 38 H 6.777277 10.756496 12.649455 7.951788 8.741355 39 H 7.114969 9.724691 9.753405 5.780012 7.444733 40 H 4.914972 7.361364 7.988983 3.627383 5.630743 41 H 6.571626 4.511184 2.587052 2.247870 3.719046 42 H 8.877842 4.500863 2.596603 5.987762 6.030597 43 H 7.363395 2.555110 4.506558 5.765374 5.380145 44 H 4.130582 2.333287 6.146805 3.360591 2.075338 45 H 3.542150 3.868061 6.737268 2.709209 2.045972 46 H 4.208274 4.652171 5.516990 2.616227 5.170362 47 H 3.467230 4.384477 6.609484 3.938572 5.954758 48 H 4.613245 3.474536 4.914449 3.348393 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473973 6.432651 0.000000 9 N 9.129911 11.228849 7.624245 0.000000 10 C 1.320060 1.359438 5.760479 9.918983 0.000000 11 C 2.203381 1.321552 5.650337 11.284640 2.088278 12 C 2.438351 3.602059 3.345589 9.962234 3.475132 13 C 3.300429 4.376160 2.955561 9.967156 4.273121 14 C 4.630650 5.868260 2.474293 10.036518 5.726944 15 C 5.748402 6.878866 3.182258 10.375167 6.761327 16 C 4.757604 6.437143 1.302971 8.885009 6.016475 17 C 6.084711 8.072157 2.305147 7.760264 7.402778 18 C 5.281883 7.385512 1.379651 6.862024 6.589032 19 C 8.207754 10.362506 6.482002 1.159868 9.081886 20 C 5.646681 7.874082 2.463316 5.387437 6.877744 21 C 6.531775 8.782667 3.726330 4.831213 7.724914 22 C 7.239148 9.494610 4.871027 3.508718 8.326675 23 C 7.163062 9.378800 5.079505 2.595292 8.156334 24 C 6.363438 8.530958 4.247539 3.509227 7.354475 25 C 5.554202 7.739644 2.868485 4.831980 6.674793 26 C 3.992540 4.275663 4.420518 11.307951 4.589242 27 C 4.332404 4.331979 5.187297 11.481499 4.664563 28 C 5.394023 4.861301 6.538352 12.795943 5.475160 29 C 6.087871 5.318281 7.208761 13.881083 6.152447 30 C 5.851858 5.268601 6.681894 13.747059 6.095289 31 C 4.872676 4.765856 5.351243 12.525785 5.362363 32 H 2.099312 2.151382 6.394617 9.639646 1.080842 33 H 3.231543 2.148776 6.124229 12.220776 3.147860 34 H 3.267497 5.017159 1.925724 8.129040 4.390598 35 H 5.106456 6.100782 3.316512 10.930667 6.141605 36 H 6.956514 8.969976 3.347934 7.718690 8.263715 37 H 6.897240 9.102197 4.065817 5.634881 8.115487 38 H 8.057634 10.296832 5.827834 3.491396 9.115182 39 H 6.624409 8.679267 4.887646 3.492251 7.493473 40 H 5.166288 7.237131 2.525512 5.645479 6.257433 41 H 4.125367 4.412196 4.937492 10.680426 4.472165 42 H 7.023863 6.024978 8.283461 14.883546 6.960040 43 H 6.650945 5.945678 7.440732 14.656869 6.868664 44 H 3.262787 3.968660 4.036825 10.875015 4.124963 45 H 2.522767 4.196156 2.737602 9.113391 3.756316 46 H 5.645350 6.910588 3.002136 9.651449 6.643480 47 H 6.656423 7.875534 3.486554 10.576417 7.732460 48 H 6.074523 6.861005 4.184772 11.331403 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760527 2.549245 1.563829 0.000000 15 C 5.839254 3.921323 2.560290 1.535518 0.000000 16 C 5.443125 2.968062 2.521201 1.506484 2.487518 17 C 7.220865 4.774915 4.810176 3.917144 4.683960 18 C 6.668592 4.355302 4.256153 3.668869 4.359648 19 C 10.330658 8.891782 8.888702 8.909281 9.277099 20 C 7.372831 5.318775 5.261095 4.931364 5.495085 21 C 8.341327 6.338630 6.491766 6.137505 6.787088 22 C 9.212245 7.410190 7.553788 7.333969 7.902536 23 C 9.215862 7.603570 7.587476 7.528031 7.942536 24 C 8.348938 6.779910 6.569542 6.589146 6.879252 25 C 7.384722 5.594757 5.322027 5.229786 5.568155 26 C 3.218333 2.512423 1.526216 2.538103 3.003482 27 C 3.606207 3.567815 2.533172 3.629260 3.682300 28 C 4.237678 4.702581 3.806453 4.778947 4.684903 29 C 4.539512 5.064438 4.351045 5.133806 5.126043 30 C 4.231977 4.383440 3.849075 4.427618 4.658708 31 C 3.575027 3.107888 2.562990 3.125096 3.624953 32 H 3.131939 4.461796 5.200859 6.636539 7.615858 33 H 1.080476 2.854822 3.539238 4.812913 5.838337 34 H 4.375831 2.655590 1.924540 2.487722 3.075447 35 H 4.872433 2.749974 2.166467 1.092105 2.154476 36 H 8.144772 5.732898 5.869193 4.953813 5.683878 37 H 8.579336 6.487952 6.781029 6.303464 7.067051 38 H 10.039825 8.262460 8.510145 8.263335 8.882925 39 H 8.602663 7.243171 6.914255 7.064385 7.216315 40 H 6.852449 5.129383 4.619192 4.608376 4.789498 41 H 3.913665 3.807971 2.725464 3.871169 3.833154 42 H 5.362991 6.109021 5.433900 6.185449 6.093886 43 H 4.886560 5.066512 4.698362 5.102199 5.371723 44 H 2.733440 1.090361 2.190364 2.807753 4.226708 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023849 4.220626 2.781886 2.169544 1.092036 47 H 6.795306 4.715335 3.510896 2.171498 1.092344 48 H 5.800462 4.242358 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716927 3.034764 2.503544 3.719573 1.400258 22 C 5.972911 4.411622 3.775457 2.453546 2.420882 23 C 6.316427 5.202701 4.266743 1.435424 2.792145 24 C 5.538499 4.939360 3.764804 2.453768 2.421024 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866641 6.243125 5.748523 10.258708 6.749531 27 C 4.882181 7.240850 6.554880 10.498121 7.363960 28 C 6.137850 8.534725 7.908917 11.833941 8.745472 29 C 6.585745 8.991435 8.551316 12.879551 9.539209 30 C 5.874216 8.214207 7.955363 12.693981 9.079917 31 C 4.527827 6.848389 6.598260 11.451289 7.747350 32 H 6.812723 8.022375 7.120191 8.897810 7.200390 33 H 5.697672 7.608864 7.193529 11.235571 8.050075 34 H 2.452592 4.194870 3.175119 7.071899 3.772054 35 H 2.120056 4.267352 4.329136 9.790005 5.699095 36 H 3.489688 1.079781 2.208799 6.611421 2.940092 37 H 4.822888 2.753562 2.729236 4.584729 2.161153 38 H 6.859492 5.077099 4.648593 2.675414 3.403667 39 H 6.179937 5.875690 4.633378 2.675762 3.403989 40 H 3.778713 4.023041 2.686531 4.593561 2.150956 41 H 4.904079 7.143389 6.283375 9.740147 6.905386 42 H 7.650927 10.059240 9.629152 13.898188 10.611101 43 H 6.517837 8.773337 8.654939 13.585790 9.854572 44 H 3.356158 5.095531 4.951162 9.787926 6.059454 45 H 2.579627 3.931021 3.509185 8.029978 4.423493 46 H 2.771811 4.805726 4.202333 8.590456 5.102799 47 H 2.697410 4.501038 4.416708 9.468521 5.611701 48 H 3.440360 5.716467 5.412468 10.249629 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005836 9.042382 8.997993 7.904701 6.702550 27 C 8.678805 9.581037 9.337509 8.131711 7.056581 28 C 10.062002 10.964330 10.698003 9.472050 8.421343 29 C 10.818292 11.820308 11.680843 10.510344 9.378132 30 C 10.293821 11.396391 11.419522 10.343123 9.121273 31 C 8.937349 10.064363 10.147690 9.121936 7.867673 32 H 7.958774 8.392534 8.116773 7.367816 6.879394 33 H 9.047101 10.005593 10.068155 9.183583 8.136043 34 H 5.091485 5.978193 5.818180 4.709132 3.526671 35 H 6.793394 8.061475 8.385694 7.534677 6.162439 36 H 2.942651 4.262006 5.272424 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238912 9.026213 8.650752 7.392214 6.418926 42 H 11.896289 12.887156 12.719679 11.529530 10.419249 43 H 11.021488 12.176231 12.282709 11.252638 9.998045 44 H 6.996762 8.149121 8.469483 7.717617 6.493451 45 H 5.341790 6.429207 6.724725 6.024395 4.851689 46 H 6.461541 7.448700 7.319071 6.159420 4.927933 47 H 6.817028 7.974625 8.117518 7.145053 5.828670 48 H 7.844086 8.946225 8.938039 7.824651 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559255 5.492101 6.269269 7.036557 7.090125 33 H 3.050281 3.544666 3.919447 3.900463 3.445955 34 H 3.196752 3.609166 4.993498 5.876990 5.634911 35 H 2.758508 4.040210 4.998742 5.055821 4.099581 36 H 7.296779 8.316046 9.604891 10.031243 9.209539 37 H 8.304562 9.118249 10.487080 11.129001 10.480199 38 H 10.013705 10.597175 11.981353 12.807208 12.337572 39 H 8.131729 8.174294 9.461564 10.592651 10.567059 40 H 5.898146 6.137381 7.480400 8.486072 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993140 4.928733 4.988021 4.059296 45 H 3.461363 4.469107 5.690040 6.121691 5.431060 46 H 3.332400 3.678413 4.770585 5.476001 5.248160 47 H 4.010130 4.742972 5.666644 5.989806 5.425334 48 H 2.668728 3.205894 3.956607 4.270777 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399136 0.000000 33 H 2.983700 4.162756 0.000000 34 H 4.434741 5.026429 4.940792 0.000000 35 H 2.823937 7.125607 4.717498 3.490633 0.000000 36 H 7.846061 8.836543 8.537595 5.235118 5.212420 37 H 9.101550 8.416499 9.218572 5.621960 6.806315 38 H 10.990898 9.139049 10.837236 6.998912 8.928231 39 H 9.422357 7.415674 9.463941 4.995823 8.072151 40 H 7.124651 6.526329 7.564006 2.752178 5.623868 41 H 3.367027 5.154309 4.127950 3.169632 4.522688 42 H 3.386795 7.794877 4.662454 6.930413 6.063094 43 H 2.135611 7.882630 3.961382 6.556477 4.572287 44 H 2.821868 5.161065 2.695782 3.633811 2.562414 45 H 4.113928 4.605661 3.796524 2.540021 3.070405 46 H 4.258873 7.390188 6.180678 2.647529 3.061409 47 H 4.432541 8.586684 6.758135 3.888601 2.512408 48 H 3.076591 7.833223 5.640900 3.742591 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726898 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747531 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789859 10.064663 7.332312 5.455029 42 H 11.095166 12.212070 13.878565 11.571063 9.507483 43 H 9.719629 11.124177 13.085650 11.528960 9.238509 44 H 5.985601 7.000136 8.945291 8.242336 6.075973 45 H 4.836518 5.447504 7.241192 6.598941 4.561455 46 H 5.816586 6.899031 8.475627 6.380668 4.040603 47 H 5.393008 7.007427 8.908427 7.556058 5.157865 48 H 6.714287 8.125813 9.936715 8.085663 5.700152 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984979 4.539076 0.000000 45 H 4.538469 7.176860 6.087654 1.771928 0.000000 46 H 3.518048 6.435852 6.082572 4.762065 4.411482 47 H 4.911868 6.909231 6.005731 4.906644 4.853123 48 H 3.563942 5.171987 4.573547 4.424022 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318999 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721770794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297206594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000042 -0.000003 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002097 0.000001399 2 9 0.000000379 0.000001820 0.000001259 3 9 -0.000001626 -0.000000548 -0.000000696 4 8 -0.000000446 -0.000000421 -0.000000151 5 7 0.000001349 -0.000000500 -0.000000026 6 7 0.000001872 -0.000001166 -0.000000104 7 7 0.000001950 -0.000001575 -0.000000455 8 7 -0.000000258 0.000000446 -0.000000030 9 7 -0.000000192 -0.000003041 -0.000002046 10 6 0.000002088 -0.000001792 -0.000000661 11 6 0.000001900 -0.000000372 -0.000000082 12 6 0.000001234 0.000000377 0.000000325 13 6 -0.000000231 0.000000472 0.000000267 14 6 -0.000000593 0.000001158 0.000000687 15 6 -0.000001717 0.000001424 0.000000517 16 6 -0.000000177 0.000000813 0.000000718 17 6 0.000000156 0.000001179 0.000000715 18 6 -0.000000150 0.000000636 0.000000437 19 6 0.000000106 -0.000002616 -0.000001482 20 6 -0.000000072 -0.000000243 -0.000000203 21 6 0.000000455 -0.000000395 -0.000000084 22 6 0.000000475 -0.000001076 -0.000000605 23 6 -0.000000178 -0.000001679 -0.000001132 24 6 -0.000000637 -0.000001705 -0.000001259 25 6 -0.000000439 -0.000001046 -0.000000734 26 6 -0.000000345 0.000000620 0.000000177 27 6 -0.000000707 -0.000000042 -0.000000355 28 6 -0.000001132 0.000000011 -0.000000196 29 6 -0.000000839 0.000000756 0.000000344 30 6 -0.000000275 0.000001302 0.000000760 31 6 -0.000000207 0.000001295 0.000000670 32 1 0.000002291 -0.000002443 -0.000001002 33 1 0.000001738 -0.000000038 0.000000371 34 1 -0.000000290 -0.000000367 -0.000000302 35 1 -0.000000249 0.000001860 0.000001036 36 1 0.000000448 0.000001468 0.000001010 37 1 0.000000983 0.000000175 0.000000308 38 1 0.000000910 -0.000001096 -0.000000479 39 1 -0.000001010 -0.000002257 -0.000001621 40 1 -0.000001009 -0.000000957 -0.000000835 41 1 -0.000001104 -0.000000578 -0.000000623 42 1 -0.000000988 0.000000783 0.000000289 43 1 -0.000000106 0.000001859 0.000001186 44 1 0.000001345 0.000000895 0.000000876 45 1 0.000001265 0.000000239 0.000000462 46 1 -0.000002026 0.000000778 0.000000059 47 1 -0.000002026 0.000001958 0.000000794 48 1 -0.000001930 0.000001530 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000239 RMS 0.000000066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -4.63D-09 DEPred=-4.66D-09 R= 9.93D-01 Trust test= 9.93D-01 RLast= 6.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00018 0.00100 0.00260 0.00280 Eigenvalues --- 0.00433 0.00629 0.00776 0.01077 0.01164 Eigenvalues --- 0.01455 0.01603 0.01618 0.01734 0.01854 Eigenvalues --- 0.01888 0.01920 0.02036 0.02048 0.02127 Eigenvalues --- 0.02153 0.02201 0.02251 0.02272 0.02316 Eigenvalues --- 0.02398 0.02425 0.02562 0.02604 0.02788 Eigenvalues --- 0.02975 0.03203 0.03555 0.03877 0.04360 Eigenvalues --- 0.04693 0.04725 0.05119 0.05141 0.05417 Eigenvalues --- 0.05527 0.05629 0.06062 0.06707 0.07295 Eigenvalues --- 0.07425 0.07687 0.08030 0.08654 0.10251 Eigenvalues --- 0.11065 0.11651 0.12150 0.12705 0.13393 Eigenvalues --- 0.13664 0.14073 0.14718 0.14930 0.15305 Eigenvalues --- 0.15481 0.15699 0.15911 0.16081 0.16241 Eigenvalues --- 0.16913 0.17458 0.18474 0.18862 0.18941 Eigenvalues --- 0.19778 0.20416 0.21529 0.21820 0.22060 Eigenvalues --- 0.22461 0.22728 0.23040 0.23191 0.23434 Eigenvalues --- 0.23996 0.24424 0.25344 0.26259 0.26580 Eigenvalues --- 0.27040 0.28577 0.28901 0.29492 0.29563 Eigenvalues --- 0.30488 0.31127 0.32005 0.32747 0.33518 Eigenvalues --- 0.34049 0.34408 0.34629 0.34677 0.34875 Eigenvalues --- 0.35224 0.35302 0.35406 0.35551 0.35591 Eigenvalues --- 0.35644 0.35869 0.36007 0.36192 0.36621 Eigenvalues --- 0.36718 0.37198 0.37989 0.38845 0.40527 Eigenvalues --- 0.40828 0.42515 0.43256 0.43538 0.44228 Eigenvalues --- 0.45323 0.45989 0.46401 0.46579 0.47391 Eigenvalues --- 0.48491 0.48921 0.49538 0.50327 0.50596 Eigenvalues --- 0.51729 0.52807 0.53710 0.54548 0.59829 Eigenvalues --- 0.60237 0.65707 1.27965 Eigenvalue 1 is 8.90D-11 Eigenvector: D16 D15 D14 D19 D18 1 0.29357 0.26904 0.26349 0.25251 0.22797 D17 D31 D32 D34 D30 1 0.22243 0.21229 0.19260 0.19191 0.17933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-3.87363405D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99838 0.01409 -0.04251 0.00485 0.02519 Iteration 1 RMS(Cart)= 0.00063697 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00002 0.00002 3.27534 R2 3.24654 0.00000 0.00000 0.00002 0.00002 3.24656 R3 2.55980 0.00000 0.00000 -0.00003 -0.00003 2.55977 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54157 R5 2.65415 0.00000 0.00000 0.00007 0.00007 2.65423 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00004 0.00004 2.55564 R8 2.54007 0.00000 0.00000 -0.00002 -0.00002 2.54006 R9 2.73576 0.00000 0.00000 0.00012 0.00011 2.73587 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00004 -0.00004 2.56893 R12 2.49737 0.00000 0.00000 0.00007 0.00007 2.49744 R13 2.46226 0.00000 0.00000 -0.00002 -0.00002 2.46224 R14 2.60716 0.00000 0.00000 -0.00007 -0.00007 2.60710 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00004 0.00004 2.04184 R18 2.93579 0.00000 0.00000 0.00003 0.00003 2.93581 R19 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00001 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95522 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 -0.00004 -0.00004 2.90167 R24 2.84684 0.00000 0.00000 0.00003 0.00003 2.84687 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78673 0.00000 0.00000 -0.00002 -0.00002 2.78671 R32 2.71256 0.00000 0.00000 -0.00002 -0.00002 2.71254 R33 2.64610 0.00000 0.00000 0.00002 0.00002 2.64612 R34 2.64538 0.00000 0.00000 -0.00002 -0.00002 2.64536 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64505 0.00000 0.00000 0.00002 0.00002 2.64506 R38 2.04820 0.00000 0.00000 0.00002 0.00002 2.04821 R39 2.64402 0.00000 0.00000 -0.00001 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00002 0.00002 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 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3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00070 0.00000 0.00000 -0.00004 -0.00004 0.00067 D123 -0.00874 0.00000 0.00000 -0.00013 -0.00013 -0.00886 D124 -3.13978 0.00000 0.00000 -0.00015 -0.00015 -3.13993 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003738 0.000006 NO RMS Displacement 0.000637 0.000004 NO Predicted change in Energy=-6.980337D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992819 7.928075 6.677654 2 9 0 -2.007171 10.811700 2.834929 3 9 0 2.412816 9.469160 0.000476 4 8 0 1.072901 8.393771 4.471915 5 7 0 1.117010 11.170336 5.084292 6 7 0 2.151359 10.907760 5.915030 7 7 0 2.699514 12.551359 4.462143 8 7 0 -0.511402 7.358268 6.486425 9 7 0 3.790140 4.280454 11.977422 10 6 0 3.071242 11.760345 5.503361 11 6 0 1.463935 12.145651 4.226904 12 6 0 -0.105204 10.396705 5.145112 13 6 0 -0.064584 9.169298 4.193593 14 6 0 -1.365272 8.319710 4.372441 15 6 0 -1.373921 7.104529 3.433820 16 6 0 -1.499390 7.859598 5.800675 17 6 0 -2.209112 7.236094 8.040922 18 6 0 -0.890889 7.007232 7.765529 19 6 0 2.997963 4.743300 11.267829 20 6 0 0.109719 6.428874 8.681451 21 6 0 -0.108192 6.398349 10.064321 22 6 0 0.833062 5.843309 10.916314 23 6 0 2.017571 5.315625 10.389370 24 6 0 2.251147 5.348343 9.010244 25 6 0 1.300454 5.902257 8.167216 26 6 0 0.062595 9.652291 2.751432 27 6 0 1.188387 9.325498 1.997536 28 6 0 1.313808 9.799443 0.701872 29 6 0 0.353404 10.599592 0.105661 30 6 0 -0.775393 10.931748 0.846396 31 6 0 -0.899205 10.457236 2.140933 32 1 0 4.042195 11.817977 5.974685 33 1 0 0.794637 12.524711 3.468074 34 1 0 0.904012 7.946697 5.320943 35 1 0 -2.219944 8.957214 4.136204 36 1 0 -2.757654 7.022576 8.946148 37 1 0 -1.011247 6.825570 10.486093 38 1 0 0.658588 5.825276 11.985896 39 1 0 3.169631 4.939552 8.604906 40 1 0 1.475121 5.923809 7.098037 41 1 0 1.961750 8.705703 2.430775 42 1 0 0.485902 10.952844 -0.909666 43 1 0 -1.558831 11.554587 0.431652 44 1 0 -0.946469 11.045675 4.900121 45 1 0 -0.210814 10.062266 6.177479 46 1 0 -0.494784 6.482510 3.614792 47 1 0 -2.270542 6.503230 3.600374 48 1 0 -1.365388 7.426902 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904419 0.000000 3 F 8.728145 5.419670 0.000000 4 O 4.648896 4.244166 4.790156 0.000000 5 N 5.471905 3.866363 5.515278 2.843636 0.000000 6 N 5.993553 5.175869 6.092608 3.092862 1.352387 7 N 7.660672 5.275142 5.430342 4.464472 2.190574 8 N 2.553170 5.243753 7.421216 2.764152 4.376022 9 N 9.348862 12.643227 13.125050 8.979722 10.106006 10 C 7.268981 5.814700 5.997066 4.048589 2.083927 11 C 6.607327 3.970592 5.091824 3.780151 1.344139 12 C 4.096478 3.021034 5.802417 2.419271 1.447761 13 C 4.035560 2.883938 4.879514 1.404556 2.488706 14 C 2.848911 2.997665 5.891456 2.441325 3.846365 15 C 3.717730 3.808253 5.631935 2.954102 5.045749 16 C 1.733237 4.215258 7.179021 2.944083 4.280157 17 C 1.718003 6.318869 9.539265 4.984941 5.939951 18 C 2.539593 6.326996 8.790426 4.077603 5.343418 19 C 8.191579 11.532158 12.232309 7.950865 9.114873 20 C 3.986044 7.607379 9.481926 4.744337 6.036195 21 C 4.704322 8.680317 10.819719 6.054064 7.005260 22 C 6.078639 9.902557 11.610251 6.934887 7.903817 23 C 6.760602 10.172265 11.195409 6.736740 7.951887 24 C 6.292469 9.279873 9.908742 5.591003 7.113013 25 C 4.975432 7.967201 8.980856 4.462586 6.106613 26 C 5.265329 2.373843 3.622821 2.358951 2.976321 27 C 6.429524 3.622378 2.346936 2.646508 3.596746 28 C 7.599935 4.074739 1.344939 4.030778 4.596050 29 C 7.843806 3.614721 2.351620 4.944441 5.069083 30 C 6.924059 2.342211 3.608243 4.796030 4.647352 31 C 5.600152 1.354572 4.065382 3.685181 3.638268 32 H 8.069505 6.889520 6.622913 4.774957 3.125531 33 H 6.765743 3.344459 4.896849 4.260257 2.133170 34 H 4.126294 4.781580 5.736004 0.974293 3.239324 35 H 2.848759 2.275458 6.231275 3.357528 4.114857 36 H 2.453833 7.229639 10.618124 6.047486 6.865192 37 H 4.432421 8.684551 11.342880 6.555400 7.251616 38 H 6.777312 10.756899 12.649327 7.951649 8.741393 39 H 7.114869 9.724919 9.753273 5.780098 7.445176 40 H 4.914905 7.361517 7.989001 3.627535 5.631115 41 H 6.571791 4.511198 2.587021 2.248023 3.718757 42 H 8.877958 4.500814 2.596666 5.987891 6.031014 43 H 7.363453 2.555118 4.506540 5.765457 5.380969 44 H 4.131174 2.333420 6.146276 3.360626 2.075429 45 H 3.541821 3.867970 6.737252 2.709381 2.045970 46 H 4.208439 4.651601 5.517018 2.616336 5.170399 47 H 3.467206 4.383855 6.609829 3.938570 5.954779 48 H 4.613212 3.473688 4.914932 3.348658 5.237708 6 7 8 9 10 6 N 0.000000 7 N 2.261144 0.000000 8 N 4.473889 6.432410 0.000000 9 N 9.130137 11.228391 7.624123 0.000000 10 C 1.320059 1.359419 5.760212 9.918622 0.000000 11 C 2.203337 1.321587 5.650348 11.284640 2.088358 12 C 2.438448 3.602142 3.346075 9.963067 3.475294 13 C 3.300908 4.376151 2.955767 9.967331 4.273455 14 C 4.630797 5.868338 2.474347 10.036414 5.727094 15 C 5.748788 6.878828 3.182251 10.374781 6.761590 16 C 4.757346 6.437010 1.302961 8.884909 6.016220 17 C 6.083935 8.071823 2.305127 7.760340 7.402041 18 C 5.281452 7.385167 1.379616 6.862026 6.588472 19 C 8.207909 10.362057 6.481938 1.159868 9.081485 20 C 5.646397 7.873654 2.463271 5.387452 6.877169 21 C 6.531231 8.782207 3.726306 4.831401 7.724128 22 C 7.238745 9.494099 4.870996 3.508957 8.325913 23 C 7.163072 9.378322 5.079475 2.595283 8.155840 24 C 6.363758 8.530515 4.247485 3.508994 7.354220 25 C 5.554408 7.739218 2.868422 4.831818 6.674504 26 C 3.993431 4.276034 4.420655 11.307967 4.590094 27 C 4.333316 4.331740 5.187428 11.481277 4.665237 28 C 5.395078 4.861364 6.538484 12.795682 5.476131 29 C 6.089037 5.319075 7.208899 13.880972 6.153792 30 C 5.852991 5.269891 6.682020 13.747129 6.096762 31 C 4.873676 4.766985 5.351382 12.525937 5.363624 32 H 2.099360 2.151377 6.394226 9.639017 1.080841 33 H 3.231535 2.148823 6.124403 12.220876 3.147948 34 H 3.267524 5.016401 1.925616 8.128948 4.390225 35 H 5.106579 6.101245 3.316517 10.930595 6.141931 36 H 6.955627 8.969639 3.347921 7.718903 8.262885 37 H 6.896447 9.101780 4.065828 5.635157 8.114576 38 H 8.057011 10.296234 5.827788 3.491872 9.114230 39 H 6.625091 8.678889 4.887551 3.491892 7.493496 40 H 5.166873 7.236815 2.525473 5.645204 6.257455 41 H 4.126141 4.411329 4.937647 10.680089 4.472426 42 H 7.025116 6.025916 8.283584 14.883408 6.961534 43 H 6.652167 5.947429 7.440866 14.657057 6.870382 44 H 3.262759 3.968892 4.037650 10.876207 4.125125 45 H 2.522618 4.196185 2.738139 9.114622 3.756301 46 H 5.645884 6.910317 3.002250 9.651073 6.643702 47 H 6.656630 7.875529 3.486395 10.575799 7.732611 48 H 6.075205 6.861219 4.184834 11.331104 6.939310 11 12 13 14 15 11 C 0.000000 12 C 2.522720 0.000000 13 C 3.346066 1.553565 0.000000 14 C 4.760611 2.549255 1.563834 0.000000 15 C 5.839120 3.921299 2.560252 1.535497 0.000000 16 C 5.443189 2.968237 2.521249 1.506500 2.487544 17 C 7.220926 4.775103 4.810220 3.917148 4.684042 18 C 6.668614 4.355733 4.256293 3.668880 4.359643 19 C 10.330666 8.892598 8.888952 8.909260 9.276879 20 C 7.372817 5.319358 5.261290 4.931372 5.495028 21 C 8.341373 6.339202 6.491957 6.137538 6.787069 22 C 9.212260 7.410839 7.554002 7.333997 7.902479 23 C 9.215843 7.604327 7.587741 7.528053 7.942423 24 C 8.348858 6.780677 6.569811 6.589136 6.879085 25 C 7.384629 5.595449 5.322270 5.229769 5.568014 26 C 3.218325 2.512372 1.526200 2.538158 3.003385 27 C 3.605451 3.567646 2.533181 3.629457 3.682531 28 C 4.237108 4.702414 3.806463 4.779137 4.685081 29 C 4.539628 5.064341 4.351051 5.133918 5.125988 30 C 4.232728 4.383422 3.849053 4.427606 4.658390 31 C 3.575815 3.107924 2.562965 3.125038 3.624576 32 H 3.132017 4.461964 5.201290 6.636697 7.616225 33 H 1.080495 2.854922 3.538846 4.813015 5.837995 34 H 4.375118 2.655556 1.924539 2.487659 3.075624 35 H 4.872918 2.749938 2.166530 1.092101 2.154423 36 H 8.144874 5.733072 5.869226 4.953794 5.683942 37 H 8.579466 6.488451 6.781209 6.303533 7.067101 38 H 10.039804 8.263029 8.510313 8.263347 8.882881 39 H 8.602568 7.243980 6.914520 7.064317 7.216033 40 H 6.852361 5.130121 4.619489 4.608367 4.789324 41 H 3.912435 3.807810 2.725524 3.871451 3.833609 42 H 5.363179 6.108931 5.433905 6.185539 6.093795 43 H 4.887782 5.066599 4.698359 5.102128 5.371240 44 H 2.733718 1.090371 2.190363 2.807976 4.226746 45 H 3.309082 1.090314 2.180499 2.761781 4.198653 46 H 6.023490 4.220732 2.781891 2.169582 1.092035 47 H 6.795276 4.715299 3.510851 2.171451 1.092351 48 H 5.800435 4.242309 2.824919 2.174000 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226533 1.365992 0.000000 19 C 7.734809 6.613667 5.702163 0.000000 20 C 3.596536 2.537491 1.474662 4.227584 0.000000 21 C 4.716923 3.034769 2.503557 3.719653 1.400266 22 C 5.972899 4.411639 3.775470 2.453646 2.420893 23 C 6.316402 5.202717 4.266757 1.435415 2.792169 24 C 5.538434 4.939342 3.764786 2.453672 2.421025 25 C 4.155818 3.756611 2.486826 3.720017 1.399862 26 C 3.866707 6.243186 5.748620 10.258830 6.749649 27 C 4.882302 7.240935 6.554959 10.498068 7.364012 28 C 6.137986 8.534833 7.909005 11.833867 8.745527 29 C 6.585863 8.991550 8.551426 12.879590 9.539311 30 C 5.874279 8.214294 7.955474 12.694147 9.080055 31 C 4.527875 6.848466 6.598383 11.451515 7.747516 32 H 6.812357 8.021336 7.119389 8.897126 7.199540 33 H 5.697970 7.609397 7.193864 11.235710 8.050319 34 H 2.452361 4.194614 3.174943 7.071905 3.771963 35 H 2.120006 4.267224 4.329066 9.789980 5.699044 36 H 3.489675 1.079778 2.208825 6.611538 2.940131 37 H 4.822929 2.753593 2.729278 4.584836 2.161172 38 H 6.859467 5.077098 4.648591 2.675625 3.403666 39 H 6.179817 5.875633 4.633323 2.675658 3.403969 40 H 3.778643 4.023021 2.686513 4.593454 2.150957 41 H 4.904244 7.143500 6.283466 9.740015 6.905427 42 H 7.651028 10.059342 9.629247 13.898211 10.611190 43 H 6.517890 8.773439 8.655075 13.586049 9.854754 44 H 3.356756 5.096255 4.952037 9.789085 6.060433 45 H 2.579565 3.931013 3.509648 8.031146 4.424269 46 H 2.771947 4.805980 4.202481 8.590292 5.102876 47 H 2.697356 4.501036 4.416556 9.468071 5.611463 48 H 3.440397 5.716522 5.412498 10.249506 6.538463 21 22 23 24 25 21 C 0.000000 22 C 1.385612 0.000000 23 C 2.407658 1.399707 0.000000 24 C 2.789278 2.426739 1.399149 0.000000 25 C 2.414415 2.789171 2.407564 1.386122 0.000000 26 C 8.005976 9.042525 8.998150 7.904837 6.702668 27 C 8.678845 9.581049 9.337532 8.131745 7.056634 28 C 10.062056 10.964348 10.698015 9.472060 8.421377 29 C 10.818430 11.820428 11.680943 10.510406 9.378194 30 C 10.294028 11.396605 11.419713 10.343247 9.121366 31 C 8.937580 10.064610 10.147928 9.122111 7.867808 32 H 7.957588 8.391358 8.115980 7.367403 6.878959 33 H 9.047535 10.005943 10.068308 9.183535 8.136011 34 H 5.091323 5.978081 5.818205 4.709262 3.526779 35 H 6.793369 8.061461 8.385690 7.534644 6.162387 36 H 2.942723 4.262097 5.272508 5.281595 4.281365 37 H 1.084397 2.133402 3.385709 3.873441 3.402008 38 H 2.146814 1.083868 2.157654 3.408550 3.873013 39 H 3.873255 3.408657 2.157078 1.083985 2.147603 40 H 3.395719 3.872720 3.390725 2.142408 1.083567 41 H 8.238906 9.026162 8.650721 7.392227 6.418985 42 H 11.896418 12.887268 12.719767 11.529576 10.419295 43 H 11.021772 12.176534 12.282974 11.252805 9.998164 44 H 6.997808 8.150210 8.470588 7.718643 6.494407 45 H 5.342505 6.430073 6.725795 6.025518 4.852695 46 H 6.461653 7.448757 7.319048 6.159332 4.927894 47 H 6.816844 7.974386 8.117190 7.144656 5.828312 48 H 7.844117 8.946234 8.938019 7.824599 6.542541 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405802 1.385315 0.000000 29 C 2.825253 2.428930 1.384949 0.000000 30 C 2.443030 2.785964 2.380706 1.390395 0.000000 31 C 1.394884 2.378956 2.720480 2.394081 1.384312 32 H 5.560285 5.493121 6.270656 7.038258 7.091819 33 H 3.049632 3.542949 3.917715 3.899563 3.446117 34 H 3.196783 3.609293 4.993637 5.877090 5.634936 35 H 2.758751 4.040576 4.999138 5.056164 4.099799 36 H 7.296828 8.316123 9.604992 10.031347 9.209613 37 H 8.304726 9.118313 10.487172 11.129191 10.480462 38 H 10.013819 10.597149 11.981339 12.807310 12.337780 39 H 8.131835 8.174301 9.461531 10.592656 10.567124 40 H 5.898286 6.137492 7.480473 8.486136 8.320293 41 H 2.146076 1.081634 2.145973 3.402903 3.867491 42 H 3.908231 3.404932 2.147747 1.083159 2.162190 43 H 3.410151 3.868855 3.377219 2.162158 1.083382 44 H 2.752561 3.992696 4.928208 4.987534 4.058932 45 H 3.461304 4.469062 5.689975 6.121603 5.430948 46 H 3.332203 3.678473 4.770550 5.475745 5.247712 47 H 4.010089 4.743256 5.666912 5.989849 5.425093 48 H 2.668700 3.206344 3.956967 4.270767 3.874978 31 32 33 34 35 31 C 0.000000 32 H 6.400523 0.000000 33 H 2.984100 4.162836 0.000000 34 H 4.434733 5.026169 4.939970 0.000000 35 H 2.824097 7.125894 4.718170 3.490538 0.000000 36 H 7.846124 8.835350 8.538241 5.234874 5.212247 37 H 9.101826 8.415118 9.219220 5.621737 6.806317 38 H 10.991135 9.137610 10.837630 6.998732 8.928194 39 H 9.422484 7.415670 9.463735 4.996035 8.072078 40 H 7.124763 6.526331 7.563834 2.752508 5.623834 41 H 3.367037 5.154977 4.125889 3.169853 4.523087 42 H 3.386784 7.796792 4.661619 6.930529 6.063410 43 H 2.135633 7.884546 3.962298 6.556496 4.572430 44 H 2.821632 5.161192 2.696248 3.633874 2.562612 45 H 4.113828 4.605619 3.796767 2.540103 3.069943 46 H 4.258434 7.390567 6.179994 2.647910 3.061406 47 H 4.432233 8.586881 6.758036 3.888669 2.512311 48 H 3.076101 7.834017 5.640489 3.742921 2.473975 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.726976 2.457304 0.000000 39 H 6.291911 4.957386 4.303596 0.000000 40 H 4.747545 4.298154 4.956571 2.472000 0.000000 41 H 8.219232 8.789867 10.064562 7.332310 5.455188 42 H 11.095257 12.212255 13.878663 11.571049 9.507526 43 H 9.719719 11.124533 13.085965 11.529056 9.238572 44 H 5.986322 7.001184 8.946339 8.243328 6.076878 45 H 4.836490 5.448032 7.241936 6.600152 4.562524 46 H 5.816838 6.899218 8.475707 6.380431 4.040504 47 H 5.392985 7.007343 8.908220 7.555522 5.157457 48 H 6.714311 8.125888 9.936726 8.085515 5.700110 41 42 43 44 45 41 H 0.000000 42 H 4.287927 0.000000 43 H 4.950468 2.518366 0.000000 44 H 4.475587 5.984474 4.538853 0.000000 45 H 4.538511 7.176780 6.087585 1.771984 0.000000 46 H 3.518386 6.435554 6.081985 4.762202 4.411650 47 H 4.912346 6.909234 6.005293 4.906762 4.852904 48 H 3.564664 5.171928 4.572879 4.423864 4.756202 46 47 48 46 H 0.000000 47 H 1.775937 0.000000 48 H 1.774651 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): 0.2318830 0.0729708 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4388118027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3963566245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000094 0.000195 -0.000307 Rot= 1.000000 -0.000010 -0.000004 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.77D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3672 3671. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752766 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011687 0.000015205 0.000010266 2 9 -0.000007294 0.000003222 0.000009021 3 9 -0.000002490 0.000008010 0.000004468 4 8 -0.000017530 0.000032695 -0.000015614 5 7 0.000015604 0.000007651 0.000020025 6 7 -0.000006533 -0.000063141 0.000014423 7 7 -0.000018104 0.000020613 -0.000034130 8 7 0.000015293 0.000014309 -0.000020789 9 7 -0.000003934 0.000002703 0.000005623 10 6 -0.000065151 0.000002379 -0.000015060 11 6 0.000036144 0.000006169 -0.000015225 12 6 0.000029313 0.000006626 0.000006499 13 6 0.000018013 -0.000005130 0.000020481 14 6 0.000002946 0.000004850 0.000005534 15 6 -0.000013935 -0.000015845 -0.000006563 16 6 -0.000017190 -0.000006277 -0.000016036 17 6 -0.000017429 -0.000012557 -0.000014433 18 6 -0.000004869 0.000004991 0.000027385 19 6 0.000005456 -0.000008286 -0.000001350 20 6 -0.000001335 0.000000693 0.000011927 21 6 0.000011391 -0.000003556 -0.000000425 22 6 -0.000000555 0.000005940 0.000003352 23 6 -0.000010277 0.000001799 -0.000004958 24 6 -0.000008059 -0.000004082 -0.000014658 25 6 0.000007155 -0.000008883 -0.000000304 26 6 0.000009709 -0.000001327 -0.000006530 27 6 -0.000004160 0.000002292 -0.000008505 28 6 -0.000004110 -0.000012481 -0.000002680 29 6 -0.000001316 -0.000006878 0.000006915 30 6 0.000004928 -0.000001205 -0.000007124 31 6 0.000001034 0.000006674 -0.000004445 32 1 -0.000000190 -0.000006160 0.000002273 33 1 0.000010524 -0.000002957 0.000011415 34 1 0.000004553 -0.000013936 0.000003141 35 1 0.000004188 0.000009397 -0.000003260 36 1 0.000004550 0.000000095 0.000005684 37 1 0.000004105 0.000001069 -0.000001305 38 1 0.000004049 -0.000008801 -0.000005686 39 1 0.000000499 0.000000770 0.000004776 40 1 -0.000002076 0.000003057 -0.000002554 41 1 -0.000001925 -0.000001186 0.000003052 42 1 0.000004283 0.000000680 -0.000000451 43 1 -0.000001876 0.000006203 0.000007309 44 1 0.000007246 -0.000002486 0.000008827 45 1 -0.000002822 0.000007091 0.000001601 46 1 0.000000819 0.000004917 0.000004726 47 1 0.000001064 0.000001567 -0.000001860 48 1 -0.000001391 0.000003510 0.000005222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065151 RMS 0.000012758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000054084 RMS 0.000009967 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 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= 6.42D-08 DEPred=-6.98D-10 R=-9.20D+01 Trust test=-9.20D+01 RLast= 2.62D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00019 0.00109 0.00237 0.00327 Eigenvalues --- 0.00445 0.00540 0.00768 0.01117 0.01228 Eigenvalues --- 0.01488 0.01583 0.01676 0.01725 0.01772 Eigenvalues --- 0.01862 0.01914 0.01998 0.02092 0.02116 Eigenvalues --- 0.02148 0.02177 0.02218 0.02259 0.02301 Eigenvalues --- 0.02378 0.02443 0.02562 0.02583 0.02768 Eigenvalues --- 0.02799 0.03036 0.03547 0.03716 0.04199 Eigenvalues --- 0.04457 0.04723 0.05042 0.05318 0.05364 Eigenvalues --- 0.05539 0.05658 0.05782 0.06697 0.06865 Eigenvalues --- 0.07395 0.07941 0.08097 0.08634 0.10146 Eigenvalues --- 0.10359 0.11667 0.12306 0.12672 0.13442 Eigenvalues --- 0.13510 0.14062 0.14707 0.14926 0.15301 Eigenvalues --- 0.15537 0.15753 0.15911 0.16067 0.16115 Eigenvalues --- 0.16937 0.17194 0.18148 0.18723 0.19045 Eigenvalues --- 0.19810 0.20374 0.21513 0.21646 0.22056 Eigenvalues --- 0.22512 0.22689 0.23000 0.23182 0.23474 Eigenvalues --- 0.23954 0.24418 0.25428 0.25978 0.26567 Eigenvalues --- 0.27179 0.28475 0.29036 0.29501 0.30112 Eigenvalues --- 0.30269 0.30907 0.31236 0.32472 0.33762 Eigenvalues --- 0.33928 0.34369 0.34495 0.34741 0.34870 Eigenvalues --- 0.35201 0.35366 0.35411 0.35543 0.35588 Eigenvalues --- 0.35641 0.35905 0.36077 0.36142 0.36591 Eigenvalues --- 0.36874 0.37303 0.37967 0.38952 0.39689 Eigenvalues --- 0.40717 0.42343 0.42995 0.43324 0.44075 Eigenvalues --- 0.44627 0.45758 0.46519 0.47113 0.47543 Eigenvalues --- 0.48326 0.49131 0.49217 0.50252 0.50536 Eigenvalues --- 0.51739 0.52103 0.53186 0.54337 0.59784 Eigenvalues --- 0.60114 0.68920 1.27609 Eigenvalue 1 is 5.84D-09 Eigenvector: A85 D73 D75 D74 D76 1 -0.36348 0.26831 0.25785 0.25384 0.24338 D54 D55 D56 D57 D60 1 -0.22585 -0.22253 -0.21857 -0.18895 -0.18588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-4.24866210D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00545 0.99972 0.03414 -0.03098 -0.00833 Iteration 1 RMS(Cart)= 0.00061307 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00000 -0.00002 0.00000 -0.00002 3.27532 R2 3.24656 0.00000 -0.00002 0.00001 -0.00001 3.24654 R3 2.55977 0.00001 0.00003 0.00000 0.00003 2.55980 R4 2.54157 -0.00001 -0.00001 0.00000 -0.00001 2.54156 R5 2.65423 -0.00002 -0.00007 0.00000 -0.00008 2.65415 R6 1.84115 0.00001 0.00001 0.00000 0.00001 1.84116 R7 2.55564 -0.00004 -0.00004 0.00001 -0.00003 2.55561 R8 2.54006 0.00001 0.00002 0.00000 0.00002 2.54008 R9 2.73587 -0.00005 -0.00011 0.00001 -0.00010 2.73577 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56893 0.00002 0.00004 0.00000 0.00004 2.56897 R12 2.49744 -0.00005 -0.00007 0.00000 -0.00007 2.49737 R13 2.46224 0.00001 0.00002 0.00000 0.00002 2.46226 R14 2.60710 0.00003 0.00007 0.00000 0.00006 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00001 2.04250 R17 2.04184 -0.00001 -0.00004 -0.00001 -0.00004 2.04180 R18 2.93581 -0.00001 -0.00003 0.00001 -0.00002 2.93579 R19 2.06050 -0.00001 -0.00002 0.00000 -0.00002 2.06048 R20 2.06039 0.00000 0.00000 0.00000 -0.00001 2.06039 R21 2.95522 -0.00001 -0.00001 0.00001 0.00000 2.95521 R22 2.88410 0.00000 0.00003 0.00000 0.00004 2.88413 R23 2.90167 0.00001 0.00004 0.00000 0.00004 2.90171 R24 2.84687 -0.00001 -0.00003 -0.00001 -0.00004 2.84683 R25 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 -0.00001 0.00000 -0.00001 2.06423 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78671 0.00001 0.00002 0.00000 0.00002 2.78673 R32 2.71254 0.00001 0.00002 0.00000 0.00002 2.71256 R33 2.64612 -0.00001 -0.00002 0.00000 -0.00002 2.64610 R34 2.64536 0.00001 0.00002 0.00000 0.00003 2.64538 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64506 -0.00001 -0.00002 0.00000 -0.00002 2.64504 R38 2.04821 -0.00001 -0.00002 0.00000 -0.00001 2.04820 R39 2.64401 0.00001 0.00001 0.00000 0.00001 2.64401 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 -0.00001 -0.00001 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61787 -0.00001 -0.00002 0.00000 -0.00002 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 -0.00001 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04729 0.00000 0.00000 0.00000 0.00001 2.04730 A1 1.56333 0.00001 0.00001 0.00000 0.00001 1.56334 A2 1.86049 0.00002 0.00005 0.00001 0.00006 1.86055 A3 1.91273 0.00004 0.00007 0.00000 0.00006 1.91279 A4 2.11311 -0.00003 -0.00004 0.00000 -0.00004 2.11308 A5 2.25548 -0.00001 -0.00004 0.00001 -0.00003 2.25545 A6 1.78852 -0.00005 -0.00012 0.00001 -0.00011 1.78841 A7 1.78581 -0.00003 -0.00008 0.00000 -0.00007 1.78573 A8 1.95766 0.00000 -0.00002 0.00000 -0.00002 1.95764 A9 2.00879 0.00005 0.00011 -0.00001 0.00011 2.00890 A10 2.12286 -0.00003 -0.00009 0.00001 -0.00008 2.12278 A11 2.15151 -0.00002 -0.00002 0.00000 -0.00002 2.15148 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14439 0.00000 -0.00002 0.00000 -0.00002 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95452 -0.00003 -0.00003 0.00000 -0.00003 1.95449 A16 1.90060 0.00000 -0.00004 0.00001 -0.00004 1.90057 A17 1.86028 0.00001 0.00007 0.00000 0.00007 1.86035 A18 1.93134 0.00001 0.00003 -0.00001 0.00002 1.93137 A19 1.91784 0.00001 0.00004 0.00001 0.00005 1.91789 A20 1.89713 -0.00001 -0.00007 -0.00001 -0.00008 1.89706 A21 1.91351 0.00000 -0.00001 0.00001 0.00000 1.91351 A22 1.92938 0.00001 0.00007 0.00000 0.00007 1.92945 A23 1.86973 -0.00001 -0.00005 0.00000 -0.00005 1.86967 A24 1.91498 -0.00001 0.00000 0.00000 0.00000 1.91498 A25 1.90805 0.00001 0.00006 -0.00001 0.00005 1.90810 A26 1.92762 0.00000 -0.00007 0.00000 -0.00007 1.92755 A27 1.94413 0.00001 0.00003 0.00000 0.00002 1.94415 A28 1.92665 -0.00001 -0.00003 -0.00001 -0.00005 1.92661 A29 1.88498 0.00000 -0.00008 0.00001 -0.00007 1.88491 A30 1.91486 0.00000 -0.00003 0.00000 -0.00003 1.91483 A31 1.90216 0.00000 0.00004 0.00000 0.00005 1.90220 A32 1.88987 0.00000 0.00008 0.00000 0.00008 1.88995 A33 1.92297 -0.00001 -0.00008 0.00000 -0.00008 1.92289 A34 1.92522 0.00001 0.00005 0.00001 0.00006 1.92528 A35 1.92882 0.00000 -0.00003 0.00000 -0.00003 1.92878 A36 1.89862 0.00000 0.00003 0.00000 0.00002 1.89865 A37 1.89669 0.00001 0.00001 0.00000 0.00001 1.89670 A38 1.89078 0.00000 0.00003 0.00000 0.00003 1.89081 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14639 0.00001 0.00007 0.00001 0.00007 2.14646 A41 2.15192 -0.00001 -0.00007 -0.00001 -0.00008 2.15184 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10964 0.00001 0.00006 0.00001 0.00007 2.10971 A44 2.24738 -0.00001 -0.00006 -0.00001 -0.00007 2.24731 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00000 2.20843 A48 2.11338 0.00000 -0.00002 0.00000 -0.00002 2.11336 A49 2.09041 0.00000 0.00002 0.00000 0.00001 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00001 2.07940 A51 2.10629 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10032 0.00000 -0.00001 0.00000 -0.00001 2.10031 A53 2.07643 0.00000 0.00001 0.00000 0.00000 2.07643 A54 2.08794 0.00000 -0.00001 0.00000 -0.00002 2.08792 A55 2.09913 0.00001 0.00005 0.00000 0.00006 2.09918 A56 2.09608 -0.00001 -0.00004 0.00000 -0.00004 2.09604 A57 2.09199 -0.00002 -0.00014 0.00000 -0.00014 2.09185 A58 2.09270 0.00002 0.00012 0.00000 0.00011 2.09282 A59 2.09849 0.00000 0.00002 0.00001 0.00003 2.09851 A60 2.08786 0.00000 -0.00001 0.00000 -0.00002 2.08785 A61 2.09580 0.00000 -0.00004 0.00000 -0.00004 2.09576 A62 2.09952 0.00001 0.00005 0.00000 0.00006 2.09957 A63 2.10635 0.00000 -0.00001 0.00000 -0.00001 2.10634 A64 2.08530 0.00000 -0.00002 0.00000 -0.00002 2.08528 A65 2.09152 0.00001 0.00003 0.00000 0.00003 2.09155 A66 2.09929 -0.00001 -0.00002 0.00000 -0.00002 2.09926 A67 2.13973 0.00001 0.00002 0.00000 0.00002 2.13975 A68 2.04375 0.00000 0.00001 0.00000 0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 -0.00003 0.00000 -0.00004 2.08886 A71 2.10125 0.00000 0.00003 0.00000 0.00003 2.10129 A72 2.06886 0.00000 0.00001 0.00000 0.00001 2.06887 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13828 0.00000 -0.00001 0.00000 -0.00001 2.13827 A75 2.06197 0.00000 0.00002 0.00000 0.00002 2.06198 A76 2.10264 -0.00001 -0.00005 0.00000 -0.00005 2.10260 A77 2.11857 0.00000 0.00003 0.00000 0.00003 2.11860 A78 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08164 A79 2.11820 0.00001 0.00005 0.00000 0.00005 2.11826 A80 2.08333 -0.00001 -0.00004 0.00000 -0.00005 2.08328 A81 2.08376 0.00000 -0.00001 0.00000 -0.00001 2.08375 A82 2.05169 0.00001 0.00002 0.00000 0.00002 2.05171 A83 2.14769 -0.00001 -0.00001 0.00000 -0.00001 2.14768 A84 3.14181 -0.00002 -0.00028 -0.00001 -0.00030 3.14152 A85 3.14199 -0.00001 -0.00013 -0.00007 -0.00020 3.14179 D1 0.00044 -0.00001 -0.00018 -0.00001 -0.00019 0.00026 D2 3.12766 0.00000 -0.00006 0.00000 -0.00006 3.12760 D3 0.00786 0.00001 0.00020 0.00001 0.00021 0.00807 D4 -3.11309 0.00000 -0.00003 0.00000 -0.00003 -3.11312 D5 1.26501 0.00000 0.00010 0.00001 0.00010 1.26511 D6 -0.84833 0.00001 0.00005 0.00001 0.00005 -0.84827 D7 -2.94947 0.00000 0.00013 0.00000 0.00013 -2.94934 D8 0.00489 0.00001 0.00016 0.00000 0.00017 0.00506 D9 3.08663 0.00001 0.00008 -0.00001 0.00007 3.08670 D10 -0.00591 -0.00001 -0.00014 0.00000 -0.00014 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08131 0.00000 -0.00005 0.00001 -0.00004 -3.08135 D13 0.06772 0.00000 0.00009 0.00001 0.00011 0.06782 D14 -1.58290 0.00000 0.00068 -0.00002 0.00066 -1.58224 D15 2.55866 0.00000 0.00069 -0.00001 0.00068 2.55934 D16 0.51493 0.00001 0.00076 -0.00001 0.00075 0.51568 D17 1.48588 0.00000 0.00058 -0.00003 0.00055 1.48643 D18 -0.65575 0.00000 0.00059 -0.00003 0.00057 -0.65518 D19 -2.69948 0.00000 0.00066 -0.00002 0.00064 -2.69884 D20 -0.00248 -0.00001 -0.00014 0.00000 -0.00014 -0.00262 D21 3.13204 0.00000 -0.00005 0.00000 -0.00005 3.13199 D22 -0.00090 0.00000 0.00006 0.00000 0.00006 -0.00084 D23 -3.13528 0.00000 -0.00004 0.00000 -0.00003 -3.13532 D24 0.00404 0.00000 0.00005 0.00000 0.00005 0.00409 D25 3.13785 0.00000 -0.00010 0.00000 -0.00010 3.13775 D26 -0.00863 0.00001 0.00010 0.00001 0.00011 -0.00853 D27 -3.13580 0.00000 -0.00002 -0.00001 -0.00002 -3.13582 D28 0.01509 0.00000 0.00007 0.00000 0.00006 0.01516 D29 -3.13632 0.00000 0.00004 0.00000 0.00004 -3.13629 D30 0.95267 0.00000 0.00045 0.00001 0.00046 0.95313 D31 3.07468 0.00000 0.00054 0.00000 0.00055 3.07522 D32 -1.09214 0.00001 0.00049 0.00000 0.00049 -1.09164 D33 3.07674 -0.00001 0.00040 0.00001 0.00041 3.07715 D34 -1.08443 0.00000 0.00049 0.00001 0.00049 -1.08394 D35 1.03194 0.00000 0.00044 0.00000 0.00044 1.03237 D36 -1.11126 0.00000 0.00035 0.00000 0.00035 -1.11090 D37 1.01075 0.00000 0.00044 0.00000 0.00044 1.01120 D38 3.12712 0.00001 0.00039 0.00000 0.00039 3.12751 D39 -1.04278 0.00001 0.00029 0.00003 0.00032 -1.04247 D40 1.08906 0.00001 0.00024 0.00002 0.00026 1.08932 D41 -3.13103 0.00000 0.00027 0.00002 0.00029 -3.13074 D42 3.12794 0.00001 0.00025 0.00002 0.00027 3.12821 D43 -1.02341 0.00001 0.00020 0.00002 0.00022 -1.02319 D44 1.03969 0.00000 0.00023 0.00001 0.00024 1.03994 D45 1.02338 0.00000 0.00022 0.00003 0.00025 1.02364 D46 -3.12796 0.00000 0.00017 0.00002 0.00020 -3.12776 D47 -1.06486 0.00000 0.00021 0.00002 0.00022 -1.06463 D48 -0.02904 0.00001 0.00033 -0.00003 0.00030 -0.02874 D49 -3.13872 0.00001 0.00026 -0.00004 0.00022 -3.13850 D50 2.04319 0.00000 0.00032 -0.00002 0.00029 2.04349 D51 -1.06649 0.00000 0.00025 -0.00003 0.00022 -1.06627 D52 -2.13131 0.00000 0.00031 -0.00003 0.00029 -2.13102 D53 1.04220 0.00000 0.00024 -0.00004 0.00021 1.04241 D54 1.00708 0.00000 0.00003 -0.00007 -0.00004 1.00704 D55 3.10352 0.00000 0.00004 -0.00007 -0.00003 3.10349 D56 -1.08924 0.00000 0.00009 -0.00007 0.00002 -1.08922 D57 -1.13156 0.00000 0.00008 -0.00006 0.00002 -1.13153 D58 0.96488 0.00000 0.00009 -0.00006 0.00003 0.96491 D59 3.05530 0.00001 0.00014 -0.00005 0.00008 3.05538 D60 3.08511 0.00000 -0.00003 -0.00006 -0.00009 3.08502 D61 -1.10164 0.00000 -0.00001 -0.00006 -0.00007 -1.10171 D62 0.98878 0.00000 0.00003 -0.00006 -0.00002 0.98876 D63 2.36960 0.00000 0.00008 -0.00003 0.00004 2.36965 D64 -0.78773 0.00000 0.00020 -0.00002 0.00018 -0.78755 D65 -1.76461 0.00000 0.00006 -0.00004 0.00002 -1.76458 D66 1.36124 0.00001 0.00019 -0.00003 0.00016 1.36141 D67 0.30950 0.00000 0.00015 -0.00004 0.00011 0.30961 D68 -2.84783 0.00001 0.00027 -0.00002 0.00025 -2.84758 D69 -0.01446 -0.00001 -0.00020 -0.00001 -0.00020 -0.01466 D70 3.13780 -0.00001 -0.00017 0.00000 -0.00017 3.13762 D71 3.10440 0.00000 0.00007 0.00000 0.00007 3.10448 D72 -0.02652 0.00000 0.00010 0.00001 0.00010 -0.02642 D73 2.83197 0.00000 -0.00002 0.00001 -0.00001 2.83196 D74 -0.30742 0.00000 0.00000 0.00001 0.00002 -0.30740 D75 -0.32077 0.00000 -0.00005 0.00001 -0.00004 -0.32081 D76 2.82302 0.00000 -0.00002 0.00001 -0.00001 2.82301 D77 3.13262 0.00000 0.00001 0.00000 0.00000 3.13262 D78 -0.02746 0.00000 -0.00001 0.00000 -0.00001 -0.02747 D79 -0.01116 0.00000 -0.00002 0.00000 -0.00002 -0.01118 D80 3.11193 0.00000 -0.00003 0.00000 -0.00003 3.11190 D81 -3.13622 0.00000 -0.00005 0.00001 -0.00004 -3.13626 D82 -0.00126 0.00000 0.00004 0.00000 0.00005 -0.00121 D83 0.00754 0.00000 -0.00003 0.00001 -0.00002 0.00752 D84 -3.14069 0.00000 0.00007 0.00000 0.00007 -3.14062 D85 0.00723 0.00000 0.00005 0.00000 0.00005 0.00728 D86 3.13910 0.00000 0.00012 0.00001 0.00013 3.13923 D87 -3.11612 0.00000 0.00007 -0.00001 0.00006 -3.11606 D88 0.01575 0.00000 0.00013 0.00001 0.00014 0.01589 D89 3.13812 0.00000 -0.00018 0.00000 -0.00019 3.13794 D90 0.00042 0.00000 -0.00005 0.00001 -0.00004 0.00038 D91 0.00623 0.00000 -0.00025 -0.00002 -0.00027 0.00597 D92 -3.13147 0.00000 -0.00011 -0.00001 -0.00012 -3.13158 D93 3.14149 0.00000 0.00014 0.00001 0.00015 -3.14155 D94 0.00320 0.00000 0.00003 0.00000 0.00003 0.00322 D95 -0.00399 0.00000 0.00000 -0.00001 0.00000 -0.00400 D96 3.14090 0.00000 -0.00011 -0.00001 -0.00012 3.14078 D97 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00001 D98 -3.13498 0.00000 -0.00006 0.00000 -0.00006 -3.13504 D99 3.13824 0.00000 0.00015 0.00000 0.00015 3.13839 D100 0.00331 0.00000 0.00005 0.00001 0.00006 0.00337 D101 -3.10964 0.00000 -0.00005 0.00000 -0.00005 -3.10969 D102 0.02735 0.00000 -0.00010 -0.00001 -0.00011 0.02724 D103 0.00175 0.00000 0.00002 0.00001 0.00003 0.00178 D104 3.13874 0.00000 -0.00004 0.00000 -0.00003 3.13871 D105 -0.02214 0.00000 0.00005 0.00001 0.00006 -0.02208 D106 3.10874 0.00000 0.00003 0.00002 0.00004 3.10878 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13279 D108 -0.00190 0.00000 -0.00004 0.00001 -0.00003 -0.00193 D109 3.13932 -0.00001 -0.00017 -0.00001 -0.00018 3.13914 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00236 0.00000 -0.00012 -0.00001 -0.00012 0.00224 D112 -3.13741 0.00000 0.00006 -0.00001 0.00005 -3.13736 D113 -3.14058 0.00001 0.00017 0.00000 0.00017 -3.14041 D114 0.00060 0.00000 0.00006 0.00001 0.00006 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14036 0.00000 -0.00012 0.00001 -0.00011 3.14025 D117 0.00071 0.00000 -0.00002 0.00001 -0.00001 0.00070 D118 3.14129 0.00000 -0.00013 0.00000 -0.00013 3.14116 D119 -3.14047 0.00000 0.00010 0.00000 0.00010 -3.14036 D120 0.00011 0.00000 -0.00002 0.00000 -0.00001 0.00010 D121 3.13174 0.00000 0.00002 -0.00001 0.00001 3.13174 D122 0.00067 0.00000 0.00004 -0.00001 0.00002 0.00069 D123 -0.00886 0.00000 0.00013 -0.00001 0.00012 -0.00874 D124 -3.13993 0.00000 0.00015 -0.00001 0.00014 -3.13979 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003591 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-6.383896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927923 6.677479 2 9 0 -2.006658 10.812404 2.835576 3 9 0 2.412546 9.468936 0.000317 4 8 0 1.072977 8.393384 4.471691 5 7 0 1.117130 11.170051 5.084243 6 7 0 2.152159 10.906954 5.913939 7 7 0 2.698859 12.551802 4.461773 8 7 0 -0.511467 7.358179 6.486294 9 7 0 3.789881 4.281583 11.978281 10 6 0 3.071485 11.760086 5.502164 11 6 0 1.463218 12.146002 4.227223 12 6 0 -0.104873 10.396222 5.145468 13 6 0 -0.064436 9.169047 4.193661 14 6 0 -1.365232 8.319588 4.372326 15 6 0 -1.373915 7.104396 3.433683 16 6 0 -1.499483 7.859440 5.800514 17 6 0 -2.209281 7.235755 8.040690 18 6 0 -0.890999 7.007077 7.765401 19 6 0 2.997838 4.743899 11.268192 20 6 0 0.109621 6.428824 8.681396 21 6 0 -0.108399 6.398280 10.064239 22 6 0 0.832833 5.843356 10.916314 23 6 0 2.017459 5.315865 10.389470 24 6 0 2.251178 5.348604 9.010365 25 6 0 1.300478 5.902360 8.167250 26 6 0 0.062706 9.652303 2.751565 27 6 0 1.188265 9.325221 1.997455 28 6 0 1.313671 9.799323 0.701861 29 6 0 0.353467 10.599907 0.105922 30 6 0 -0.775110 10.932355 0.846859 31 6 0 -0.898912 10.457673 2.141338 32 1 0 4.042793 11.817537 5.972784 33 1 0 0.793223 12.525491 3.469255 34 1 0 0.904135 7.946021 5.320583 35 1 0 -2.219763 8.957252 4.135997 36 1 0 -2.757792 7.022187 8.945925 37 1 0 -1.011533 6.825412 10.485923 38 1 0 0.658266 5.825178 11.985869 39 1 0 3.169830 4.940042 8.605183 40 1 0 1.475236 5.923997 7.098086 41 1 0 1.961469 8.705115 2.430533 42 1 0 0.486036 10.953335 -0.909338 43 1 0 -1.558357 11.555634 0.432408 44 1 0 -0.946331 11.045114 4.900986 45 1 0 -0.210057 10.061587 6.177811 46 1 0 -0.494824 6.482348 3.614790 47 1 0 -2.270589 6.503152 3.600105 48 1 0 -1.365201 7.426806 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904399 0.000000 3 F 8.728009 5.419683 0.000000 4 O 4.649039 4.244135 4.790037 0.000000 5 N 5.471946 3.865548 5.515269 2.843774 0.000000 6 N 5.994107 5.175037 6.091521 3.092370 1.352369 7 N 7.660666 5.273700 5.430527 4.464979 2.190564 8 N 2.553175 5.243568 7.421122 2.764188 4.375894 9 N 9.348824 12.642806 13.125445 8.979831 10.105561 10 C 7.269366 5.813461 5.996156 4.048530 2.083820 11 C 6.607041 3.969283 5.092607 3.780767 1.344150 12 C 4.096376 3.020859 5.802572 2.419229 1.447706 13 C 4.035552 2.883963 4.879499 1.404515 2.488625 14 C 2.848940 2.997858 5.891271 2.441348 3.846308 15 C 3.717734 3.808860 5.631727 2.954019 5.045712 16 C 1.733226 4.215220 7.178910 2.944217 4.280170 17 C 1.717996 6.318756 9.539181 4.985084 5.940057 18 C 2.539597 6.326799 8.790375 4.077692 5.343365 19 C 8.191561 11.531727 12.232479 7.950864 9.114479 20 C 3.986059 7.607103 9.481924 4.744382 6.036044 21 C 4.704289 8.679944 10.819733 6.054145 7.005147 22 C 6.078604 9.902144 11.610310 6.934945 7.903642 23 C 6.760584 10.171862 11.195472 6.736711 7.951574 24 C 6.292509 9.279563 9.908791 5.590921 7.112647 25 C 4.975488 7.966958 8.980866 4.462523 6.106319 26 C 5.265269 2.373849 3.622808 2.358889 2.976029 27 C 6.429406 3.622387 2.346930 2.646405 3.596765 28 C 7.599787 4.074759 1.344934 4.030660 4.595954 29 C 7.843665 3.614741 2.351607 4.944329 5.068720 30 C 6.923970 2.342241 3.608239 4.795958 4.646772 31 C 5.600092 1.354586 4.065381 3.685130 3.637663 32 H 8.070116 6.888267 6.621480 4.774717 3.125420 33 H 6.764991 3.342985 4.898802 4.261156 2.133147 34 H 4.126552 4.781645 5.735836 0.974299 3.239690 35 H 2.848929 2.275543 6.230888 3.357495 4.114670 36 H 2.453871 7.229544 10.618045 6.047622 6.865304 37 H 4.432338 8.684134 11.342860 6.555509 7.251569 38 H 6.777286 10.756491 12.649424 7.951763 8.741320 39 H 7.114970 9.724660 9.753362 5.779975 7.444703 40 H 4.914970 7.361324 7.988959 3.627345 5.630710 41 H 6.571638 4.511181 2.587053 2.247871 3.719004 42 H 8.877835 4.500863 2.596604 5.987765 6.030610 43 H 7.363364 2.555109 4.506561 5.765376 5.380193 44 H 4.130530 2.333316 6.146783 3.360591 2.075346 45 H 3.542096 3.868079 6.737263 2.709229 2.045974 46 H 4.208346 4.652117 5.516967 2.616168 5.170324 47 H 3.467268 4.384497 6.609547 3.938537 5.954767 48 H 4.613250 3.474504 4.914549 3.348427 5.237576 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 4.473958 6.432620 0.000000 9 N 9.129837 11.228746 7.624235 0.000000 10 C 1.320058 1.359440 5.760455 9.918880 0.000000 11 C 2.203381 1.321550 5.650313 11.284562 2.088284 12 C 2.438358 3.602066 3.345571 9.962192 3.475142 13 C 3.300450 4.376153 2.955545 9.967114 4.273133 14 C 4.630667 5.868260 2.474285 10.036495 5.726955 15 C 5.748419 6.878858 3.182240 10.375125 6.761335 16 C 4.757594 6.437124 1.302971 8.885001 6.016461 17 C 6.084647 8.072103 2.305147 7.760264 7.402714 18 C 5.281833 7.385460 1.379649 6.862019 6.588977 19 C 8.207707 10.362436 6.481993 1.159869 9.081816 20 C 5.646630 7.874023 2.463316 5.387430 6.877682 21 C 6.531711 8.782605 3.726333 4.831206 7.724840 22 C 7.239088 9.494545 4.871027 3.508709 8.326600 23 C 7.163016 9.378736 5.079498 2.595292 8.156268 24 C 6.363404 8.530895 4.247533 3.509226 7.354419 25 C 5.554164 7.739581 2.868478 4.831977 6.674736 26 C 3.992564 4.275652 4.420507 11.307906 4.589258 27 C 4.332415 4.331926 5.187294 11.481445 4.664555 28 C 5.394039 4.861257 6.538347 12.795887 5.475162 29 C 6.087909 5.318289 7.208749 13.881033 6.152485 30 C 5.851910 5.268650 6.681876 13.747017 6.095350 31 C 4.872720 4.765894 5.351226 12.525746 5.362414 32 H 2.099315 2.151385 6.394596 9.639531 1.080844 33 H 3.231540 2.148775 6.124202 12.220700 3.147864 34 H 3.267531 5.017151 1.925713 8.128996 4.390611 35 H 5.106478 6.100800 3.316505 10.930650 6.141628 36 H 6.956434 8.969911 3.347932 7.718686 8.263634 37 H 6.897171 9.102139 4.065826 5.634871 8.115411 38 H 8.057574 10.296772 5.827838 3.491383 9.115108 39 H 6.624386 8.679201 4.887640 3.492252 7.493423 40 H 5.166265 7.237071 2.525501 5.645477 6.257388 41 H 4.125358 4.412105 4.937495 10.680366 4.472124 42 H 7.023904 6.024990 8.283450 14.883494 6.960083 43 H 6.651007 5.945757 7.440709 14.656830 6.868746 44 H 3.262790 3.968681 4.036806 10.874979 4.124978 45 H 2.522764 4.196159 2.737595 9.113364 3.756317 46 H 5.645329 6.910518 3.002148 9.651428 6.643437 47 H 6.656426 7.875535 3.486498 10.576318 7.732460 48 H 6.074589 6.861047 4.184769 11.331387 6.938759 11 12 13 14 15 11 C 0.000000 12 C 2.522660 0.000000 13 C 3.346210 1.553554 0.000000 14 C 4.760528 2.549247 1.563832 0.000000 15 C 5.839249 3.921326 2.560290 1.535519 0.000000 16 C 5.443111 2.968044 2.521191 1.506480 2.487518 17 C 7.220824 4.774871 4.810156 3.917143 4.683972 18 C 6.668553 4.355267 4.256130 3.668861 4.359640 19 C 10.330606 8.891756 8.888669 8.909259 9.277052 20 C 7.372788 5.318745 5.261072 4.931356 5.495068 21 C 8.341285 6.338601 6.491745 6.137502 6.787075 22 C 9.212202 7.410165 7.553765 7.333962 7.902513 23 C 9.215815 7.603544 7.587446 7.528013 7.942495 24 C 8.348889 6.779886 6.569512 6.589126 6.879207 25 C 7.384671 5.594728 5.321996 5.229766 5.568117 26 C 3.218312 2.512422 1.526218 2.538110 3.003498 27 C 3.606143 3.567805 2.533175 3.629278 3.682334 28 C 4.237622 4.702573 3.806455 4.778959 4.684934 29 C 4.539502 5.064443 4.351048 5.133808 5.126055 30 C 4.232011 4.383456 3.849078 4.427608 4.658701 31 C 3.575057 3.107904 2.562994 3.125087 3.624949 32 H 3.131945 4.461808 5.200876 6.636554 7.615869 33 H 1.080473 2.854829 3.539217 4.812908 5.838324 34 H 4.375826 2.655607 1.924546 2.487725 3.075425 35 H 4.872454 2.749986 2.166476 1.092103 2.154479 36 H 8.144726 5.732850 5.869172 4.953815 5.683897 37 H 8.579301 6.487926 6.781016 6.303470 7.067053 38 H 10.039788 8.262440 8.510127 8.263333 8.882907 39 H 8.602611 7.243149 6.914223 7.064361 7.216263 40 H 6.852397 5.129353 4.619158 4.608349 4.789452 41 H 3.913573 3.807950 2.725463 3.871193 3.833198 42 H 5.362984 6.109028 5.433904 6.185450 6.093898 43 H 4.886622 5.066536 4.698364 5.102180 5.371703 44 H 2.733466 1.090359 2.190359 2.807748 4.226708 45 H 3.308992 1.090311 2.180524 2.762022 4.198783 46 H 6.023785 4.220598 2.781847 2.169544 1.092037 47 H 6.795319 4.715344 3.510899 2.171506 1.092344 48 H 5.800496 4.242388 2.824923 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734856 6.613637 5.702155 0.000000 20 C 3.596576 2.537508 1.474674 4.227562 0.000000 21 C 4.716932 3.034768 2.503547 3.719569 1.400257 22 C 5.972914 4.411626 3.775459 2.453542 2.420881 23 C 6.316421 5.202699 4.266739 1.435423 2.792139 24 C 5.538492 4.939362 3.764803 2.453763 2.421025 25 C 4.155886 3.756643 2.486856 3.720067 1.399875 26 C 3.866637 6.243113 5.748506 10.258672 6.749512 27 C 4.882188 7.240847 6.554871 10.498078 7.363943 28 C 6.137854 8.534722 7.908907 11.833895 8.745455 29 C 6.585740 8.991426 8.551301 12.879511 9.539190 30 C 5.874200 8.214189 7.955342 12.693947 9.079896 31 C 4.527811 6.848370 6.598239 11.451259 7.747330 32 H 6.812711 8.022306 7.120134 8.897732 7.200323 33 H 5.697657 7.608834 7.193495 11.235520 8.050036 34 H 2.452593 4.194856 3.175100 7.071861 3.772029 35 H 2.120050 4.267351 4.329130 9.789990 5.699090 36 H 3.489691 1.079781 2.208797 6.611414 2.940088 37 H 4.822900 2.753570 2.729243 4.584724 2.161154 38 H 6.859499 5.077105 4.648597 2.675411 3.403666 39 H 6.179930 5.875694 4.633378 2.675756 3.403991 40 H 3.778701 4.023042 2.686529 4.593553 2.150959 41 H 4.904094 7.143391 6.283369 9.740098 6.905370 42 H 7.650921 10.059231 9.629137 13.898147 10.611082 43 H 6.517813 8.773312 8.654914 13.585759 9.854549 44 H 3.356136 5.095488 4.951129 9.787905 6.059428 45 H 2.579617 3.930972 3.509153 8.029967 4.423472 46 H 2.771843 4.805785 4.202365 8.590428 5.102815 47 H 2.697392 4.501028 4.416662 9.468413 5.611634 48 H 3.440357 5.716469 5.412467 10.249606 6.538451 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407628 1.399696 0.000000 24 C 2.789279 2.426751 1.399152 0.000000 25 C 2.414423 2.789180 2.407550 1.386116 0.000000 26 C 8.005819 9.042361 8.997963 7.904670 6.702522 27 C 8.678786 9.581010 9.337474 8.131677 7.056554 28 C 10.061982 10.964302 10.697966 9.472014 8.421314 29 C 10.818274 11.820285 11.680810 10.510309 9.378102 30 C 10.293805 11.396372 11.419493 10.343091 9.121241 31 C 8.937334 10.064346 10.147664 9.121907 7.867643 32 H 7.958690 8.392447 8.116701 7.367759 6.879339 33 H 9.047068 10.005557 10.068110 9.183531 8.135990 34 H 5.091463 5.978167 5.818146 4.709096 3.526635 35 H 6.793397 8.061475 8.385683 7.534661 6.162424 36 H 2.942647 4.262003 5.272417 5.281554 4.281344 37 H 1.084394 2.133391 3.385680 3.873437 3.402009 38 H 2.146832 1.083860 2.157614 3.408536 3.873015 39 H 3.873253 3.408644 2.157054 1.083982 2.147630 40 H 3.395719 3.872731 3.390728 2.142423 1.083568 41 H 8.238890 9.026182 8.650713 7.392178 6.418900 42 H 11.896271 12.887133 12.719646 11.529495 10.419219 43 H 11.021472 12.176214 12.282682 11.252605 9.998011 44 H 6.996740 8.149103 8.469463 7.717596 6.493424 45 H 5.341767 6.429191 6.724714 6.024388 4.851676 46 H 6.461562 7.448707 7.319053 6.159394 4.927920 47 H 6.816970 7.974551 8.117418 7.144947 5.828575 48 H 7.844084 8.946218 8.938021 7.824634 6.542563 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385302 0.000000 29 C 2.825230 2.428911 1.384945 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394886 2.378961 2.720485 2.394076 1.384314 32 H 5.559279 5.492105 6.269284 7.036606 7.090194 33 H 3.050236 3.544570 3.919352 3.900419 3.445970 34 H 3.196757 3.609170 4.993500 5.876993 5.634915 35 H 2.758517 4.040225 4.998753 5.055822 4.099571 36 H 7.296767 8.316043 9.604889 10.031235 9.209523 37 H 8.304552 9.118237 10.487068 11.128992 10.480192 38 H 10.013688 10.597152 11.981328 12.807189 12.337559 39 H 8.131694 8.174256 9.461523 10.592611 10.567022 40 H 5.898114 6.137354 7.480371 8.486039 8.320189 41 H 2.146049 1.081634 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147717 1.083161 2.162212 43 H 3.410133 3.868856 3.377245 2.162193 1.083385 44 H 2.752832 3.993122 4.928717 4.988018 4.059307 45 H 3.461368 4.469107 5.690040 6.121698 5.431074 46 H 3.332358 3.678381 4.770548 5.475951 5.248101 47 H 4.010168 4.743020 5.666700 5.989858 5.425372 48 H 2.668784 3.205987 3.956689 4.270821 3.875398 31 32 33 34 35 31 C 0.000000 32 H 6.399192 0.000000 33 H 2.983714 4.162760 0.000000 34 H 4.434746 5.026448 4.940775 0.000000 35 H 2.823930 7.125632 4.717516 3.490641 0.000000 36 H 7.846044 8.836454 8.537563 5.235101 5.212423 37 H 9.101544 8.416410 9.218551 5.621947 6.806329 38 H 10.990887 9.138959 10.837210 6.998890 8.928238 39 H 9.422324 7.415627 9.463881 4.995785 8.072131 40 H 7.124615 6.526291 7.563946 2.752136 5.623844 41 H 3.367027 5.154282 4.127833 3.169633 4.522708 42 H 3.386796 7.794933 4.662415 6.930416 6.063094 43 H 2.135610 7.882719 3.961438 6.556480 4.572267 44 H 2.821877 5.161080 2.695814 3.633822 2.562422 45 H 4.113942 4.605663 3.796534 2.540056 3.070420 46 H 4.258821 7.390152 6.180600 2.647482 3.061409 47 H 4.432577 8.586681 6.758153 3.888546 2.512443 48 H 3.076601 7.833293 5.640916 3.742612 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726896 2.457343 0.000000 39 H 6.291910 4.957378 4.303540 0.000000 40 H 4.747531 4.298140 4.956574 2.472075 0.000000 41 H 8.219125 8.789843 10.064633 7.332272 5.455006 42 H 11.095159 12.212061 13.878545 11.571022 9.507449 43 H 9.719607 11.124171 13.085641 11.528922 9.238468 44 H 5.985555 7.000119 8.945280 8.242315 6.075942 45 H 4.836462 5.447479 7.241180 6.598938 4.561444 46 H 5.816653 6.899069 8.475639 6.380628 4.040575 47 H 5.393009 7.007393 8.908360 7.555943 5.157760 48 H 6.714293 8.125819 9.936711 8.085643 5.700136 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475939 5.984978 4.539096 0.000000 45 H 4.538462 7.176869 6.087672 1.771922 0.000000 46 H 3.518030 6.435802 6.082506 4.762036 4.411476 47 H 4.911910 6.909283 6.005760 4.906666 4.853125 48 H 3.564049 5.172026 4.573525 4.424037 4.756376 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774654 1.771144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318995 0.0729723 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4750681513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4326116391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000076 -0.000177 0.000296 Rot= 1.000000 0.000010 0.000003 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000000386 0.000002366 2 9 -0.000000782 0.000002568 0.000001654 3 9 -0.000002149 -0.000000490 -0.000000533 4 8 0.000001377 0.000000925 -0.000001481 5 7 0.000002548 -0.000001988 0.000002158 6 7 -0.000000913 -0.000003737 0.000000243 7 7 0.000003993 -0.000000036 -0.000000503 8 7 -0.000000051 -0.000000634 -0.000000111 9 7 -0.000002272 -0.000004566 -0.000003874 10 6 -0.000000453 -0.000000479 -0.000003425 11 6 0.000002311 -0.000002326 0.000002279 12 6 0.000005255 0.000000740 -0.000000516 13 6 -0.000001192 0.000001480 0.000000354 14 6 -0.000000258 0.000000926 -0.000000220 15 6 -0.000000920 0.000001473 -0.000000138 16 6 0.000000685 0.000000686 0.000002788 17 6 0.000001458 0.000002083 0.000000087 18 6 -0.000001472 0.000000158 0.000002087 19 6 0.000003423 0.000000355 0.000001937 20 6 0.000000612 -0.000000177 -0.000002436 21 6 0.000000574 -0.000000428 0.000000478 22 6 -0.000001132 -0.000001752 -0.000000977 23 6 0.000001381 -0.000003583 -0.000000789 24 6 -0.000000774 -0.000001313 -0.000001694 25 6 -0.000001890 -0.000000762 -0.000000719 26 6 -0.000001535 -0.000000655 -0.000000089 27 6 -0.000001030 -0.000000111 0.000000998 28 6 -0.000001012 0.000000540 -0.000001565 29 6 -0.000000439 0.000000209 0.000000368 30 6 -0.000000289 0.000002120 0.000000505 31 6 0.000001526 -0.000000121 0.000001383 32 1 0.000001189 -0.000002683 -0.000001380 33 1 0.000000871 0.000001034 -0.000001343 34 1 -0.000001558 0.000000143 0.000000505 35 1 -0.000000310 0.000002339 0.000000447 36 1 -0.000000156 0.000001820 0.000000490 37 1 0.000000893 0.000000298 0.000000038 38 1 0.000001077 -0.000000756 -0.000000634 39 1 -0.000001575 -0.000002398 -0.000001484 40 1 -0.000001182 -0.000000783 -0.000000865 41 1 -0.000000864 -0.000000678 -0.000000671 42 1 -0.000000988 0.000000707 0.000000534 43 1 0.000000192 0.000001952 0.000001180 44 1 0.000000470 0.000002763 0.000000167 45 1 0.000001748 -0.000000623 0.000000291 46 1 -0.000002376 0.000000868 0.000000396 47 1 -0.000002504 0.000002483 0.000001215 48 1 -0.000001687 0.000002028 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005255 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004508 RMS 0.000000842 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 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -6.38D-08 DEPred=-6.38D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.56D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00057 0.00190 0.00313 0.00336 Eigenvalues --- 0.00592 0.00743 0.00801 0.01158 0.01277 Eigenvalues --- 0.01463 0.01566 0.01634 0.01813 0.01843 Eigenvalues --- 0.01933 0.01957 0.02018 0.02071 0.02127 Eigenvalues --- 0.02131 0.02179 0.02198 0.02272 0.02292 Eigenvalues --- 0.02343 0.02412 0.02452 0.02538 0.02678 Eigenvalues --- 0.03031 0.03253 0.03386 0.03851 0.03933 Eigenvalues --- 0.04715 0.04820 0.05199 0.05233 0.05434 Eigenvalues --- 0.05513 0.05719 0.05977 0.06255 0.06473 Eigenvalues --- 0.07114 0.07295 0.08505 0.08734 0.10363 Eigenvalues --- 0.11417 0.11681 0.12808 0.12978 0.13485 Eigenvalues --- 0.13906 0.14087 0.14770 0.14977 0.15269 Eigenvalues --- 0.15505 0.15763 0.15913 0.15989 0.16175 Eigenvalues --- 0.17431 0.17629 0.18546 0.19144 0.19309 Eigenvalues --- 0.19954 0.20247 0.21518 0.21651 0.22011 Eigenvalues --- 0.22241 0.22508 0.23006 0.23232 0.23521 Eigenvalues --- 0.23877 0.24342 0.25077 0.25812 0.26574 Eigenvalues --- 0.27405 0.28319 0.28698 0.29244 0.29477 Eigenvalues --- 0.30053 0.30700 0.32022 0.32701 0.33345 Eigenvalues --- 0.33973 0.34365 0.34488 0.34723 0.34823 Eigenvalues --- 0.35313 0.35435 0.35473 0.35538 0.35566 Eigenvalues --- 0.35644 0.35799 0.36102 0.36247 0.36555 Eigenvalues --- 0.37019 0.37155 0.37654 0.39178 0.40132 Eigenvalues --- 0.41020 0.41381 0.42246 0.42685 0.43335 Eigenvalues --- 0.44947 0.46004 0.46171 0.46359 0.47412 Eigenvalues --- 0.47511 0.48505 0.48687 0.49475 0.50112 Eigenvalues --- 0.51147 0.51472 0.52699 0.53336 0.59275 Eigenvalues --- 0.59913 0.65531 1.27086 Eigenvalue 1 is 2.64D-08 Eigenvector: D73 D75 D74 D76 A85 1 0.26518 0.26308 0.23184 0.22974 -0.21263 D13 D31 D19 D18 D34 1 -0.20870 0.17630 0.15692 0.15519 0.13870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-3.51777782D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02835 0.00502 0.92181 0.02455 0.02027 Iteration 1 RMS(Cart)= 0.00005481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 -0.00001 0.00001 0.00001 3.24655 R3 2.55980 0.00000 0.00000 -0.00001 0.00000 2.55979 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 -0.00001 0.00000 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73577 0.00000 -0.00001 0.00001 0.00000 2.73576 R10 2.49455 0.00000 0.00000 -0.00001 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 -0.00001 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00001 0.00000 2.04250 R17 2.04180 0.00000 0.00001 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 -0.00001 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00002 0.00002 2.71258 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64609 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 -0.00001 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11308 0.00000 0.00000 -0.00001 -0.00001 2.11307 A5 2.25545 0.00000 -0.00001 0.00001 0.00000 2.25545 A6 1.78841 0.00000 -0.00001 0.00000 -0.00001 1.78840 A7 1.78573 0.00000 0.00000 0.00000 -0.00001 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.00890 0.00000 0.00001 0.00000 0.00001 2.00890 A10 2.12278 0.00000 -0.00001 0.00001 0.00000 2.12279 A11 2.15148 0.00000 0.00000 -0.00001 -0.00001 2.15147 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90057 0.00000 -0.00001 0.00001 0.00000 1.90057 A17 1.86035 0.00000 0.00000 -0.00001 -0.00001 1.86034 A18 1.93137 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89706 0.00000 0.00001 0.00000 0.00001 1.89707 A21 1.91351 0.00000 -0.00001 -0.00001 -0.00001 1.91349 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90810 0.00000 0.00000 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00001 0.00001 1.92756 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92661 0.00000 0.00001 0.00001 0.00002 1.92663 A29 1.88491 0.00000 -0.00001 0.00001 0.00000 1.88490 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00001 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92528 0.00000 -0.00001 0.00001 0.00000 1.92528 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 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0.00069 D123 -0.00874 0.00000 0.00001 -0.00001 -0.00001 -0.00875 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.748404D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992945 7.927803 6.677449 2 9 0 -2.006677 10.812430 2.835548 3 9 0 2.412561 9.468981 0.000331 4 8 0 1.072953 8.393407 4.471682 5 7 0 1.117131 11.170036 5.084254 6 7 0 2.152133 10.906890 5.913964 7 7 0 2.698925 12.551720 4.461802 8 7 0 -0.511476 7.358178 6.486300 9 7 0 3.789916 4.281590 11.978259 10 6 0 3.071498 11.759983 5.502201 11 6 0 1.463275 12.145964 4.227232 12 6 0 -0.104890 10.396237 5.145451 13 6 0 -0.064463 9.169061 4.193645 14 6 0 -1.365249 8.319592 4.372332 15 6 0 -1.373932 7.104393 3.433700 16 6 0 -1.499494 7.859426 5.800518 17 6 0 -2.209311 7.235636 8.040661 18 6 0 -0.891013 7.007039 7.765394 19 6 0 2.997889 4.743991 11.268210 20 6 0 0.109616 6.428824 8.681395 21 6 0 -0.108381 6.398334 10.064238 22 6 0 0.832865 5.843439 10.916321 23 6 0 2.017483 5.315928 10.389478 24 6 0 2.251180 5.348623 9.010365 25 6 0 1.300464 5.902349 8.167248 26 6 0 0.062677 9.652304 2.751544 27 6 0 1.188244 9.325225 1.997443 28 6 0 1.313671 9.799348 0.701862 29 6 0 0.353478 10.599945 0.105919 30 6 0 -0.775109 10.932385 0.846844 31 6 0 -0.898931 10.457689 2.141315 32 1 0 4.042801 11.817406 5.972839 33 1 0 0.793304 12.525493 3.469262 34 1 0 0.904120 7.946082 5.320592 35 1 0 -2.219788 8.957248 4.136004 36 1 0 -2.757821 7.022027 8.945888 37 1 0 -1.011507 6.825483 10.485919 38 1 0 0.658318 5.825292 11.985881 39 1 0 3.169832 4.940055 8.605187 40 1 0 1.475206 5.923960 7.098080 41 1 0 1.961444 8.705119 2.430527 42 1 0 0.486067 10.953395 -0.909331 43 1 0 -1.558346 11.555676 0.432392 44 1 0 -0.946332 11.045148 4.900965 45 1 0 -0.210084 10.061589 6.177788 46 1 0 -0.494869 6.482316 3.614848 47 1 0 -2.270634 6.503178 3.600089 48 1 0 -1.365164 7.426791 2.390124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904488 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.649056 4.244141 4.790031 0.000000 5 N 5.472026 3.865585 5.515253 2.843742 0.000000 6 N 5.994138 5.175063 6.091507 3.092313 1.352366 7 N 7.660749 5.273759 5.430471 4.464913 2.190564 8 N 2.553174 5.243613 7.421138 2.764199 4.375884 9 N 9.348831 12.642845 13.125429 8.979845 10.105532 10 C 7.269406 5.813498 5.996121 4.048454 2.083810 11 C 6.607143 3.969341 5.092551 3.780713 1.344149 12 C 4.096467 3.020871 5.802553 2.419216 1.447704 13 C 4.035593 2.883971 4.879497 1.404514 2.488624 14 C 2.848939 2.997895 5.891294 2.441341 3.846307 15 C 3.717677 3.808896 5.631770 2.954016 5.045710 16 C 1.733228 4.215271 7.178928 2.944218 4.280175 17 C 1.717999 6.318838 9.539206 4.985108 5.940123 18 C 2.539596 6.326854 8.790390 4.077709 5.343379 19 C 8.191570 11.531757 12.232466 7.950874 9.114417 20 C 3.986053 7.607144 9.481930 4.744395 6.036026 21 C 4.704288 8.679962 10.819716 6.054135 7.005088 22 C 6.078604 9.902160 11.610290 6.934936 7.903572 23 C 6.760579 10.171886 11.195459 6.736714 7.951516 24 C 6.292497 9.279596 9.908790 5.590937 7.112613 25 C 4.975472 7.967001 8.980878 4.462548 6.106308 26 C 5.265307 2.373853 3.622808 2.358889 2.976058 27 C 6.429432 3.622392 2.346929 2.646401 3.596775 28 C 7.599820 4.074759 1.344935 4.030653 4.595953 29 C 7.843717 3.614742 2.351607 4.944325 5.068727 30 C 6.924035 2.342240 3.608238 4.795956 4.646794 31 C 5.600154 1.354585 4.065383 3.685132 3.637696 32 H 8.070142 6.888306 6.621453 4.774645 3.125414 33 H 6.765123 3.343064 4.898749 4.261125 2.133150 34 H 4.126561 4.781645 5.735834 0.974295 3.239616 35 H 2.848943 2.275588 6.230916 3.357490 4.114686 36 H 2.453880 7.229636 10.618071 6.047647 6.865380 37 H 4.432341 8.684140 11.342834 6.555487 7.251498 38 H 6.777294 10.756502 12.649397 7.951749 8.741239 39 H 7.114958 9.724699 9.753368 5.780000 7.444677 40 H 4.914945 7.361374 7.988984 3.627388 5.630722 41 H 6.571646 4.511185 2.587054 2.247865 3.718999 42 H 8.877892 4.500862 2.596603 5.987760 6.030608 43 H 7.363442 2.555107 4.506559 5.765375 5.380215 44 H 4.130660 2.333332 6.146763 3.360584 2.075349 45 H 3.542177 3.868085 6.737242 2.709209 2.045964 46 H 4.208247 4.652178 5.517069 2.616199 5.170341 47 H 3.467194 4.384501 6.609581 3.938555 5.954768 48 H 4.613225 3.474549 4.914556 3.348379 5.237558 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473895 6.432584 0.000000 9 N 9.129765 11.228643 7.624236 0.000000 10 C 1.320056 1.359444 5.760385 9.918761 0.000000 11 C 2.203383 1.321549 5.650303 11.284505 2.088279 12 C 2.438347 3.602064 3.345593 9.962213 3.475128 13 C 3.300430 4.376140 2.955569 9.967137 4.273106 14 C 4.630628 5.868256 2.474289 10.036499 5.726920 15 C 5.748376 6.878847 3.182233 10.375116 6.761292 16 C 4.757550 6.437119 1.302969 8.885002 6.016419 17 C 6.084665 8.072160 2.305146 7.760270 7.402732 18 C 5.281796 7.385449 1.379647 6.862026 6.588931 19 C 8.207592 10.362296 6.481996 1.159867 9.081652 20 C 5.646559 7.873966 2.463310 5.387442 6.877592 21 C 6.531598 8.782506 3.726315 4.831231 7.724706 22 C 7.238962 9.494421 4.871013 3.508736 8.326444 23 C 7.162905 9.378613 5.079489 2.595303 8.156118 24 C 6.363320 8.530797 4.247527 3.509225 7.354296 25 C 5.554103 7.739519 2.868475 4.831980 6.674647 26 C 3.992582 4.275675 4.420528 11.307924 4.589273 27 C 4.332422 4.331915 5.187308 11.481447 4.664549 28 C 5.394041 4.861237 6.538364 12.795881 5.475153 29 C 6.087920 5.318296 7.208777 13.881037 6.152494 30 C 5.851931 5.268689 6.681910 13.747033 6.095379 31 C 4.872746 4.765941 5.351260 12.525771 5.362446 32 H 2.099316 2.151384 6.394512 9.639374 1.080846 33 H 3.231542 2.148771 6.124224 12.220665 3.147859 34 H 3.267416 5.017045 1.925725 8.129013 4.390483 35 H 5.106461 6.100829 3.316511 10.930658 6.141622 36 H 6.956463 8.969984 3.347930 7.718687 8.263665 37 H 6.897049 9.102037 4.065802 5.634903 8.115274 38 H 8.057437 10.296634 5.827825 3.491415 9.114938 39 H 6.624312 8.679103 4.887640 3.492233 7.493304 40 H 5.166232 7.237034 2.525502 5.645476 6.257327 41 H 4.125347 4.412063 4.937497 10.680360 4.472091 42 H 7.023908 6.024985 8.283480 14.883493 6.960084 43 H 6.651031 5.945805 7.440748 14.656851 6.868781 44 H 3.262786 3.968693 4.036847 10.875010 4.124976 45 H 2.522738 4.196152 2.737599 9.113389 3.756293 46 H 5.645300 6.910522 3.002108 9.651384 6.643406 47 H 6.656392 7.875527 3.486528 10.576362 7.732425 48 H 6.074530 6.861018 4.184752 11.331349 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522660 0.000000 13 C 3.346201 1.553553 0.000000 14 C 4.760538 2.549249 1.563833 0.000000 15 C 5.839253 3.921326 2.560290 1.535518 0.000000 16 C 5.443127 2.968070 2.521209 1.506482 2.487503 17 C 7.220904 4.774958 4.810201 3.917146 4.683927 18 C 6.668569 4.355313 4.256161 3.668863 4.359617 19 C 10.330518 8.891754 8.888684 8.909266 9.277061 20 C 7.372764 5.318767 5.261093 4.931354 5.495054 21 C 8.341223 6.338589 6.491742 6.137487 6.787060 22 C 9.212120 7.410148 7.553762 7.333950 7.902504 23 C 9.215737 7.603540 7.587455 7.528009 7.942490 24 C 8.348832 6.779899 6.569531 6.589125 6.879198 25 C 7.384644 5.594757 5.322025 5.229768 5.568104 26 C 3.218333 2.512430 1.526219 2.538120 3.003504 27 C 3.606129 3.567803 2.533173 3.629287 3.682347 28 C 4.237596 4.702560 3.806451 4.778980 4.684969 29 C 4.539498 5.064433 4.351047 5.133840 5.126105 30 C 4.232040 4.383453 3.849079 4.427643 4.658748 31 C 3.575100 3.107910 2.562998 3.125116 3.624980 32 H 3.131940 4.461797 5.200853 6.636514 7.615820 33 H 1.080473 2.854837 3.539227 4.812950 5.838365 34 H 4.375739 2.655566 1.924536 2.487718 3.075439 35 H 4.872493 2.749993 2.166475 1.092105 2.154478 36 H 8.144820 5.732945 5.869220 4.953821 5.683850 37 H 8.579233 6.487900 6.781000 6.303446 7.067032 38 H 10.039696 8.262416 8.510120 8.263321 8.882902 39 H 8.602555 7.243169 6.914251 7.064368 7.216262 40 H 6.852390 5.129398 4.619200 4.608355 4.789436 41 H 3.913533 3.807943 2.725459 3.871191 3.833198 42 H 5.362968 6.109012 5.433902 6.185487 6.093958 43 H 4.886659 5.066533 4.698366 5.102221 5.371758 44 H 2.733481 1.090359 2.190364 2.807775 4.226732 45 H 3.308990 1.090310 2.180512 2.761998 4.198759 46 H 6.023807 4.220616 2.781880 2.169546 1.092038 47 H 6.795323 4.715346 3.510902 2.171506 1.092345 48 H 5.800485 4.242372 2.824893 2.173993 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734859 6.613645 5.702163 0.000000 20 C 3.596570 2.537501 1.474670 4.227575 0.000000 21 C 4.716917 3.034773 2.503542 3.719584 1.400252 22 C 5.972901 4.411629 3.775455 2.453556 2.420879 23 C 6.316413 5.202693 4.266735 1.435436 2.792139 24 C 5.538485 4.939345 3.764794 2.453775 2.421023 25 C 4.155879 3.756621 2.486845 3.720081 1.399872 26 C 3.866656 6.243154 5.748534 10.258684 6.749531 27 C 4.882200 7.240874 6.554888 10.498077 7.363953 28 C 6.137873 8.534752 7.908926 11.833889 8.745464 29 C 6.585773 8.991473 8.551332 12.879512 9.539210 30 C 5.874239 8.214249 7.955382 12.693959 9.079922 31 C 4.527848 6.848431 6.598280 11.451277 7.747359 32 H 6.812659 8.022307 7.120070 8.897526 7.200210 33 H 5.697706 7.608941 7.193539 11.235459 8.050040 34 H 2.452590 4.194873 3.175116 7.071875 3.772043 35 H 2.120057 4.267365 4.329137 9.789997 5.699091 36 H 3.489696 1.079782 2.208792 6.611416 2.940075 37 H 4.822879 2.753588 2.729238 4.584740 2.161148 38 H 6.859488 5.077118 4.648598 2.675417 3.403667 39 H 6.179928 5.875676 4.633373 2.675760 3.403992 40 H 3.778695 4.023011 2.686514 4.593568 2.150955 41 H 4.904092 7.143401 6.283374 9.740091 6.905370 42 H 7.650958 10.059282 9.629170 13.898145 10.611102 43 H 6.517860 8.773384 8.654961 13.585774 9.854581 44 H 3.356189 5.095604 4.951195 9.787914 6.059466 45 H 2.579619 3.931058 3.509193 8.029964 4.423487 46 H 2.771797 4.805687 4.202296 8.590406 5.102761 47 H 2.697397 4.500992 4.416672 9.468481 5.611666 48 H 3.440349 5.716441 5.412443 10.249588 6.538426 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407630 1.399696 0.000000 24 C 2.789277 2.426752 1.399155 0.000000 25 C 2.414419 2.789179 2.407553 1.386117 0.000000 26 C 8.005815 9.042357 8.997970 7.904686 6.702547 27 C 8.678774 9.580997 9.337470 8.131683 7.056569 28 C 10.061969 10.964286 10.697958 9.472017 8.421328 29 C 10.818270 11.820277 11.680810 10.510320 9.378125 30 C 10.293809 11.396373 11.419501 10.343109 9.121271 31 C 8.937340 10.064350 10.147678 9.121930 7.867676 32 H 7.958529 8.392257 8.116515 7.367606 6.879225 33 H 9.047034 10.005504 10.068060 9.183501 8.135990 34 H 5.091450 5.978158 5.818152 4.709118 3.526668 35 H 6.793382 8.061464 8.385679 7.534662 6.162427 36 H 2.942658 4.262007 5.272405 5.281527 4.281313 37 H 1.084393 2.133394 3.385682 3.873436 3.402003 38 H 2.146838 1.083861 2.157611 3.408536 3.873015 39 H 3.873253 3.408644 2.157054 1.083983 2.147635 40 H 3.395713 3.872731 3.390732 2.142425 1.083569 41 H 8.238870 9.026162 8.650702 7.392177 6.418908 42 H 11.896267 12.887123 12.719644 11.529504 10.419241 43 H 11.021481 12.176219 12.282694 11.252627 9.998045 44 H 6.996744 8.149099 8.469470 7.717619 6.493464 45 H 5.341749 6.429170 6.724707 6.024397 4.851700 46 H 6.461506 7.448661 7.319015 6.159355 4.927873 47 H 6.817005 7.974597 8.117469 7.144991 5.828608 48 H 7.844059 8.946193 8.937992 7.824597 6.542527 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405785 1.385300 0.000000 29 C 2.825229 2.428911 1.384945 0.000000 30 C 2.443026 2.785965 2.380713 1.390394 0.000000 31 C 1.394889 2.378966 2.720487 2.394077 1.384313 32 H 5.559298 5.492106 6.269283 7.036623 7.090229 33 H 3.050270 3.544565 3.919330 3.900417 3.446010 34 H 3.196752 3.609166 4.993495 5.876990 5.634912 35 H 2.758528 4.040239 4.998779 5.055861 4.099614 36 H 7.296812 8.316071 9.604922 10.031288 9.209590 37 H 8.304538 9.118215 10.487045 11.128978 10.480186 38 H 10.013680 10.597134 11.981306 12.807175 12.337555 39 H 8.131718 8.174270 9.461534 10.592628 10.567046 40 H 5.898150 6.137382 7.480397 8.486073 8.320228 41 H 2.146049 1.081633 2.145980 3.402899 3.867491 42 H 3.908209 3.404897 2.147718 1.083161 2.162212 43 H 3.410133 3.868857 3.377244 2.162192 1.083384 44 H 2.752840 3.993119 4.928702 4.988004 4.059302 45 H 3.461367 4.469098 5.690024 6.121685 5.431068 46 H 3.332413 3.678451 4.770640 5.476052 5.248190 47 H 4.010158 4.743023 5.666719 5.989882 5.425387 48 H 2.668757 3.205954 3.956692 4.270858 3.875444 31 32 33 34 35 31 C 0.000000 32 H 6.399228 0.000000 33 H 2.983775 4.162753 0.000000 34 H 4.434745 5.026319 4.940719 0.000000 35 H 2.823963 7.125621 4.717588 3.490631 0.000000 36 H 7.846111 8.836466 8.537685 5.235118 5.212442 37 H 9.101539 8.416247 9.218511 5.621919 6.806305 38 H 10.990887 9.138754 10.837145 6.998875 8.928226 39 H 9.422354 7.415476 9.463851 4.995820 8.072140 40 H 7.124658 6.526210 7.563964 2.752196 5.623852 41 H 3.367030 5.154256 4.127806 3.169628 4.522711 42 H 3.386796 7.794943 4.662398 6.930413 6.063139 43 H 2.135608 7.882759 3.961487 6.556478 4.572316 44 H 2.821883 5.161080 2.695836 3.633795 2.562456 45 H 4.113942 4.605640 3.796541 2.540001 3.070401 46 H 4.258892 7.390112 6.180661 2.647517 3.061411 47 H 4.432578 8.586641 6.758188 3.888594 2.512418 48 H 3.076625 7.833226 5.640947 3.742587 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726916 2.457353 0.000000 39 H 6.291880 4.957378 4.303538 0.000000 40 H 4.747490 4.298132 4.956575 2.472084 0.000000 41 H 8.219135 8.789813 10.064608 7.332280 5.455028 42 H 11.095215 12.212048 13.878530 11.571037 9.507484 43 H 9.719688 11.124171 13.085641 11.528950 9.238510 44 H 5.985682 7.000109 8.945269 8.242344 6.075996 45 H 4.836557 5.447445 7.241152 6.598955 4.561482 46 H 5.816548 6.899007 8.475595 6.380603 4.040528 47 H 5.392970 7.007420 8.908411 7.555993 5.157785 48 H 6.714266 8.125795 9.936691 8.085608 5.700093 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475932 5.984959 4.539091 0.000000 45 H 4.538448 7.176851 6.087666 1.771927 0.000000 46 H 3.518087 6.435913 6.082598 4.762074 4.411458 47 H 4.911914 6.909320 6.005780 4.906683 4.853111 48 H 3.563996 5.172078 4.573590 4.424054 4.756340 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774654 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318987 0.0729726 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733123694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308559732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000096 -0.000006 -0.000019 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3659 3554. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000949 0.000001045 0.000003650 2 9 -0.000000693 0.000001414 0.000002139 3 9 -0.000002623 -0.000000873 -0.000000313 4 8 0.000002640 0.000000782 -0.000003667 5 7 -0.000000939 -0.000004974 -0.000000987 6 7 -0.000000048 -0.000001453 -0.000000226 7 7 0.000004703 -0.000003783 0.000002215 8 7 0.000002830 0.000002944 -0.000000860 9 7 0.000001162 -0.000001240 -0.000000530 10 6 0.000006182 0.000003437 -0.000002765 11 6 0.000000003 0.000000512 0.000002403 12 6 0.000003908 0.000001333 -0.000000713 13 6 -0.000001579 -0.000000259 0.000001322 14 6 -0.000000969 0.000001250 -0.000001944 15 6 -0.000001231 0.000000229 -0.000001044 16 6 -0.000002131 0.000000003 0.000001853 17 6 0.000000075 0.000004219 -0.000000307 18 6 -0.000002972 -0.000000850 0.000001412 19 6 -0.000007513 -0.000003550 -0.000008369 20 6 0.000001871 -0.000000131 -0.000003619 21 6 0.000000224 -0.000001911 0.000004431 22 6 -0.000000088 -0.000002376 -0.000000588 23 6 0.000006803 -0.000001843 0.000003038 24 6 0.000000317 -0.000001228 0.000000496 25 6 0.000001277 -0.000002249 -0.000000821 26 6 -0.000002519 0.000001894 0.000000800 27 6 -0.000002806 0.000000586 0.000002868 28 6 -0.000000281 0.000001541 -0.000004493 29 6 -0.000000314 -0.000000296 0.000001337 30 6 -0.000000469 0.000002648 0.000000022 31 6 0.000003789 -0.000001790 0.000002629 32 1 0.000000148 -0.000003480 -0.000001742 33 1 0.000000648 -0.000000172 -0.000001488 34 1 -0.000000782 -0.000002607 0.000002770 35 1 -0.000000243 0.000002347 0.000001055 36 1 -0.000000497 0.000001688 -0.000000224 37 1 0.000000467 0.000000385 0.000000399 38 1 0.000000584 0.000000027 -0.000001440 39 1 -0.000002270 -0.000002180 -0.000001918 40 1 -0.000001076 -0.000001228 -0.000000722 41 1 -0.000000344 -0.000001168 -0.000000573 42 1 -0.000001002 0.000000493 0.000000316 43 1 0.000000050 0.000002037 0.000001003 44 1 0.000000567 0.000002359 0.000000448 45 1 0.000000297 -0.000000180 0.000001093 46 1 -0.000002658 0.000001420 0.000000208 47 1 -0.000001550 0.000003073 0.000001236 48 1 -0.000001895 0.000002155 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008369 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007814 RMS 0.000001133 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 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 5.83D-10 DEPred=-5.75D-10 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00080 0.00270 0.00339 0.00384 Eigenvalues --- 0.00523 0.00790 0.00892 0.01018 0.01396 Eigenvalues --- 0.01480 0.01563 0.01596 0.01715 0.01832 Eigenvalues --- 0.01906 0.01960 0.02032 0.02075 0.02128 Eigenvalues --- 0.02148 0.02187 0.02219 0.02266 0.02294 Eigenvalues --- 0.02402 0.02417 0.02432 0.02544 0.02687 Eigenvalues --- 0.03100 0.03192 0.03490 0.03789 0.04168 Eigenvalues --- 0.04626 0.04856 0.05227 0.05407 0.05459 Eigenvalues --- 0.05628 0.05714 0.05939 0.06071 0.06574 Eigenvalues --- 0.07272 0.07706 0.08015 0.08572 0.11020 Eigenvalues --- 0.11421 0.11954 0.12802 0.13220 0.13430 Eigenvalues --- 0.14080 0.14393 0.14645 0.14975 0.15115 Eigenvalues --- 0.15457 0.15742 0.15834 0.15929 0.16196 Eigenvalues --- 0.16933 0.17823 0.18065 0.18958 0.19351 Eigenvalues --- 0.19699 0.20192 0.21329 0.21488 0.21998 Eigenvalues --- 0.22154 0.22498 0.22960 0.23082 0.23572 Eigenvalues --- 0.23784 0.24165 0.24998 0.25657 0.26210 Eigenvalues --- 0.27749 0.28339 0.28742 0.29353 0.29828 Eigenvalues --- 0.30078 0.30768 0.32344 0.33031 0.33896 Eigenvalues --- 0.33964 0.34337 0.34495 0.34701 0.35290 Eigenvalues --- 0.35360 0.35461 0.35525 0.35575 0.35633 Eigenvalues --- 0.35715 0.36032 0.36127 0.36411 0.36479 Eigenvalues --- 0.37019 0.37228 0.37547 0.38312 0.40057 Eigenvalues --- 0.40830 0.41309 0.42002 0.42737 0.43231 Eigenvalues --- 0.45099 0.45956 0.46093 0.46660 0.46951 Eigenvalues --- 0.47895 0.48532 0.48644 0.49180 0.49950 Eigenvalues --- 0.51017 0.51660 0.52525 0.53188 0.59136 Eigenvalues --- 0.59892 0.65364 1.27011 Eigenvalue 1 is 9.28D-08 Eigenvector: D73 D74 D75 D61 D60 1 -0.29609 -0.26628 -0.24221 -0.22856 -0.22652 D62 D76 D55 D58 D54 1 -0.22435 -0.21240 -0.18026 -0.17864 -0.17823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-6.31500298D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00135 0.00893 0.00538 1.00577 -0.02144 Iteration 1 RMS(Cart)= 0.00027449 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00001 0.00000 3.27533 R2 3.24655 0.00000 -0.00001 0.00001 -0.00001 3.24654 R3 2.55979 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00001 0.00004 0.00005 2.65419 R6 1.84115 0.00000 0.00001 0.00002 0.00003 1.84118 R7 2.55560 0.00000 0.00000 0.00001 0.00000 2.55561 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 -0.00001 -0.00002 -0.00003 2.73574 R10 2.49454 0.00000 0.00001 -0.00001 -0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49737 0.00000 0.00001 0.00000 0.00001 2.49737 R13 2.46225 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00001 0.00003 0.00004 2.60720 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04180 0.00000 0.00001 0.00001 0.00002 2.04182 R18 2.93579 0.00000 0.00000 -0.00002 -0.00003 2.93576 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00001 0.00002 2.06040 R21 2.95522 0.00000 -0.00001 0.00001 0.00000 2.95522 R22 2.88414 0.00000 -0.00001 0.00002 0.00001 2.88415 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 -0.00001 -0.00001 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78672 0.00000 0.00001 -0.00002 -0.00001 2.78671 R32 2.71258 -0.00001 -0.00002 0.00003 0.00000 2.71259 R33 2.64609 0.00000 0.00001 -0.00003 -0.00002 2.64608 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64504 0.00000 0.00000 0.00001 0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00001 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00002 0.00002 2.64404 R40 2.61938 0.00000 0.00000 -0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 -0.00002 -0.00003 2.63593 R45 2.61784 0.00000 0.00001 -0.00001 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86054 0.00000 0.00000 0.00005 0.00005 1.86059 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11307 0.00000 0.00001 0.00000 0.00002 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95765 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12279 0.00000 -0.00001 0.00000 -0.00001 2.12278 A11 2.15147 0.00000 0.00001 0.00000 0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90057 0.00000 -0.00001 0.00002 0.00001 1.90058 A17 1.86034 0.00000 0.00001 0.00001 0.00002 1.86037 A18 1.93137 0.00000 0.00000 -0.00002 -0.00002 1.93136 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89707 0.00000 0.00000 0.00000 0.00000 1.89706 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0.00000 0.00000 0.00006 0.00006 0.00734 D86 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11606 0.00000 0.00000 0.00001 0.00001 -3.11605 D88 0.01589 0.00000 -0.00001 -0.00006 -0.00007 0.01582 D89 3.13793 0.00000 0.00001 -0.00005 -0.00004 3.13789 D90 0.00039 0.00000 -0.00001 -0.00003 -0.00004 0.00035 D91 0.00596 0.00000 0.00003 0.00002 0.00005 0.00601 D92 -3.13159 0.00000 0.00001 0.00004 0.00004 -3.13154 D93 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D94 0.00322 0.00000 0.00000 0.00004 0.00004 0.00326 D95 -0.00400 0.00000 0.00001 -0.00002 -0.00001 -0.00401 D96 3.14076 0.00000 0.00002 0.00002 0.00004 3.14081 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D98 -3.13505 0.00000 0.00000 0.00001 0.00001 -3.13504 D99 3.13840 0.00000 -0.00001 -0.00001 -0.00002 3.13838 D100 0.00337 0.00000 -0.00001 -0.00004 -0.00005 0.00332 D101 -3.10966 0.00000 -0.00003 -0.00001 -0.00004 -3.10969 D102 0.02726 0.00000 -0.00001 -0.00001 -0.00002 0.02724 D103 0.00178 0.00000 -0.00001 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0.00005 0.00008 3.13180 D122 0.00069 0.00000 0.00002 0.00003 0.00005 0.00074 D123 -0.00875 0.00000 0.00001 0.00002 0.00003 -0.00872 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001390 0.000006 NO RMS Displacement 0.000274 0.000004 NO Predicted change in Energy=-1.111267D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992791 7.928077 6.677563 2 9 0 -2.006606 10.812444 2.835642 3 9 0 2.412448 9.468952 0.000193 4 8 0 1.073103 8.393511 4.471786 5 7 0 1.117116 11.170177 5.084027 6 7 0 2.152222 10.907201 5.913665 7 7 0 2.698742 12.551924 4.461287 8 7 0 -0.511376 7.358215 6.486396 9 7 0 3.789687 4.281136 11.978387 10 6 0 3.071486 11.760304 5.501708 11 6 0 1.463106 12.146033 4.226859 12 6 0 -0.104827 10.396293 5.145394 13 6 0 -0.064379 9.169080 4.193662 14 6 0 -1.365143 8.319586 4.372396 15 6 0 -1.373835 7.104333 3.433823 16 6 0 -1.499359 7.859516 5.800609 17 6 0 -2.209213 7.235811 8.040752 18 6 0 -0.890932 7.007108 7.765516 19 6 0 2.997663 4.743548 11.268342 20 6 0 0.109638 6.428787 8.681507 21 6 0 -0.108556 6.397982 10.064302 22 6 0 0.832577 5.842922 10.916401 23 6 0 2.017325 5.315623 10.389622 24 6 0 2.251224 5.348664 9.010542 25 6 0 1.300587 5.902499 8.167412 26 6 0 0.062739 9.652319 2.751549 27 6 0 1.188281 9.325264 1.997401 28 6 0 1.313624 9.799369 0.701805 29 6 0 0.353395 10.599951 0.105903 30 6 0 -0.775117 10.932440 0.846905 31 6 0 -0.898873 10.457718 2.141377 32 1 0 4.042820 11.817852 5.972256 33 1 0 0.793050 12.525423 3.468881 34 1 0 0.904317 7.946198 5.320728 35 1 0 -2.219710 8.957198 4.136078 36 1 0 -2.757741 7.022228 8.945969 37 1 0 -1.011778 6.824970 10.485935 38 1 0 0.657867 5.824556 11.985934 39 1 0 3.169953 4.940227 8.605400 40 1 0 1.475482 5.924368 7.098274 41 1 0 1.961524 8.705183 2.430444 42 1 0 0.485934 10.953389 -0.909355 43 1 0 -1.558370 11.555748 0.432507 44 1 0 -0.946348 11.045112 4.900927 45 1 0 -0.209921 10.061699 6.177768 46 1 0 -0.494859 6.482170 3.615099 47 1 0 -2.270619 6.503234 3.600153 48 1 0 -1.364920 7.426663 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904333 0.000000 3 F 8.728010 5.419666 0.000000 4 O 4.649040 4.244150 4.790152 0.000000 5 N 5.471919 3.865338 5.515199 2.843704 0.000000 6 N 5.994153 5.174848 6.091422 3.092273 1.352369 7 N 7.660638 5.273405 5.430289 4.464886 2.190564 8 N 2.553176 5.243607 7.421239 2.764248 4.376034 9 N 9.348847 12.642974 13.125828 8.980007 10.106124 10 C 7.269391 5.813206 5.995940 4.048403 2.083812 11 C 6.606975 3.968985 5.092418 3.780676 1.344151 12 C 4.096336 3.020745 5.802562 2.419174 1.447690 13 C 4.035524 2.883939 4.879526 1.404538 2.488588 14 C 2.848914 2.997904 5.891298 2.441390 3.846283 15 C 3.717717 3.808977 5.631801 2.954125 5.045701 16 C 1.733231 4.215224 7.178951 2.944229 4.280175 17 C 1.717996 6.318743 9.539248 4.985117 5.940195 18 C 2.539614 6.326845 8.790519 4.077769 5.343574 19 C 8.191583 11.531896 12.232870 7.951059 9.115030 20 C 3.986067 7.607172 9.482128 4.744488 6.036361 21 C 4.704254 8.680069 10.820010 6.054312 7.005659 22 C 6.078574 9.902312 11.610671 6.935159 7.904252 23 C 6.760589 10.172004 11.195825 6.736893 7.952076 24 C 6.292524 9.279622 9.909044 5.591008 7.112927 25 C 4.975511 7.966985 8.981051 4.462571 6.106501 26 C 5.265250 2.373847 3.622805 2.358950 2.975913 27 C 6.429417 3.622382 2.346928 2.646509 3.596669 28 C 7.599778 4.074740 1.344934 4.030762 4.595824 29 C 7.843633 3.614724 2.351602 4.944420 5.068545 30 C 6.923933 2.342230 3.608226 4.796024 4.646533 31 C 5.600050 1.354587 4.065363 3.685166 3.637444 32 H 8.070169 6.888014 6.621252 4.774593 3.125409 33 H 6.764896 3.342657 4.898597 4.261096 2.133168 34 H 4.126594 4.781682 5.735968 0.974311 3.239653 35 H 2.848840 2.275629 6.230917 3.357538 4.114644 36 H 2.453870 7.229525 10.618108 6.047653 6.865464 37 H 4.432264 8.684274 11.343137 6.555688 7.252146 38 H 6.777234 10.756685 12.649828 7.952004 8.742018 39 H 7.114999 9.724700 9.753601 5.780027 7.444897 40 H 4.915009 7.361267 7.989038 3.627261 5.630642 41 H 6.571693 4.511185 2.587044 2.248000 3.718968 42 H 8.877802 4.500848 2.596591 5.987856 6.030425 43 H 7.363306 2.555088 4.506552 5.765429 5.379919 44 H 4.130408 2.333170 6.146787 3.360555 2.075343 45 H 3.542104 3.868010 6.737255 2.709129 2.045976 46 H 4.208206 4.652334 5.517322 2.616418 5.170457 47 H 3.467299 4.384458 6.609562 3.938701 5.954745 48 H 4.613310 3.474718 4.914439 3.348378 5.237457 6 7 8 9 10 6 N 0.000000 7 N 2.261238 0.000000 8 N 4.474157 6.432770 0.000000 9 N 9.130547 11.229555 7.624272 0.000000 10 C 1.320053 1.359440 5.760633 9.919735 0.000000 11 C 2.203384 1.321552 5.650424 11.285202 2.088281 12 C 2.438347 3.602047 3.345667 9.962539 3.475119 13 C 3.300423 4.376081 2.955617 9.967336 4.273064 14 C 4.630671 5.868197 2.474298 10.036556 5.726915 15 C 5.748434 6.878794 3.182215 10.375065 6.761294 16 C 4.757647 6.437120 1.302964 8.885030 6.016486 17 C 6.084876 8.072276 2.305136 7.760277 7.402943 18 C 5.282127 7.385707 1.379668 6.862026 6.589268 19 C 8.208408 10.363209 6.482040 1.159867 9.082642 20 C 5.647061 7.874422 2.463332 5.387447 6.878134 21 C 6.532378 8.783263 3.726355 4.831259 7.725569 22 C 7.239873 9.495356 4.871064 3.508774 8.327486 23 C 7.163667 9.379421 5.079535 2.595305 8.157013 24 C 6.363787 8.531292 4.247537 3.509215 7.354853 25 C 5.554430 7.739835 2.868472 4.831974 6.675023 26 C 3.992449 4.275444 4.420589 11.308152 4.589067 27 C 4.332301 4.331692 5.187408 11.481753 4.664338 28 C 5.393887 4.860948 6.538452 12.796214 5.474889 29 C 6.087716 5.317915 7.208840 13.881334 6.152167 30 C 5.851668 5.268224 6.681954 13.747262 6.094991 31 C 4.872512 4.765555 5.351287 12.525955 5.362118 32 H 2.099305 2.151380 6.394795 9.640528 1.080841 33 H 3.231557 2.148775 6.124293 12.221285 3.147867 34 H 3.267473 5.017102 1.925796 8.129113 4.390533 35 H 5.106478 6.100736 3.316496 10.930701 6.141588 36 H 6.956696 8.970123 3.347916 7.718677 8.263909 37 H 6.897910 9.102875 4.065841 5.634942 8.116223 38 H 8.058463 10.297716 5.827877 3.491490 9.116130 39 H 6.624650 8.679495 4.887640 3.492208 7.493733 40 H 5.166227 7.237027 2.525454 5.645464 6.257348 41 H 4.125297 4.411941 4.937641 10.680711 4.471961 42 H 7.023692 6.024585 8.283541 14.883805 6.959736 43 H 6.650729 5.945287 7.440770 14.657048 6.868349 44 H 3.262789 3.968683 4.036845 10.875286 4.124976 45 H 2.522765 4.196170 2.737691 9.113669 3.756321 46 H 5.645471 6.910646 3.002012 9.651242 6.643554 47 H 6.656484 7.875452 3.486592 10.576381 7.732450 48 H 6.074458 6.860825 4.184713 11.331246 6.938548 11 12 13 14 15 11 C 0.000000 12 C 2.522640 0.000000 13 C 3.346126 1.553539 0.000000 14 C 4.760448 2.549242 1.563833 0.000000 15 C 5.839167 3.921334 2.560315 1.535524 0.000000 16 C 5.443079 2.968040 2.521191 1.506477 2.487515 17 C 7.220941 4.774953 4.810192 3.917124 4.683901 18 C 6.668743 4.355407 4.256226 3.668888 4.359611 19 C 10.331222 8.892101 8.888900 8.909332 9.277014 20 C 7.373104 5.318947 5.261202 4.931383 5.495020 21 C 8.341820 6.338940 6.491946 6.137538 6.786981 22 C 9.212859 7.410563 7.554012 7.334020 7.902429 23 C 9.216361 7.603858 7.587658 7.528073 7.942454 24 C 8.349190 6.780037 6.569622 6.589149 6.879188 25 C 7.384855 5.594815 5.322065 5.229777 5.568105 26 C 3.218102 2.512384 1.526226 2.538142 3.003577 27 C 3.605932 3.567786 2.533202 3.629320 3.682429 28 C 4.237356 4.702532 3.806470 4.778994 4.685038 29 C 4.539175 5.064377 4.351057 5.133848 5.126180 30 C 4.231612 4.383350 3.849074 4.427666 4.658864 31 C 3.574715 3.107797 2.562975 3.125134 3.625079 32 H 3.131939 4.461783 5.200815 6.636526 7.615842 33 H 1.080482 2.854834 3.539142 4.812816 5.838222 34 H 4.375775 2.655575 1.924602 2.487810 3.075569 35 H 4.872376 2.749990 2.166486 1.092099 2.154478 36 H 8.144871 5.732943 5.869208 4.953790 5.683809 37 H 8.579907 6.488319 6.781233 6.303500 7.066924 38 H 10.040554 8.262896 8.510405 8.263395 8.882805 39 H 8.602825 7.243237 6.914299 7.064381 7.216271 40 H 6.852321 5.129253 4.619102 4.608322 4.789481 41 H 3.913435 3.807967 2.725512 3.871249 3.833290 42 H 5.362645 6.108957 5.433910 6.185491 6.094028 43 H 4.886191 5.066402 4.698348 5.102236 5.371876 44 H 2.733470 1.090361 2.190340 2.807709 4.226686 45 H 3.309005 1.090318 2.180512 2.762040 4.198803 46 H 6.023888 4.220698 2.782003 2.169560 1.092039 47 H 6.795193 4.715330 3.510909 2.171493 1.092340 48 H 5.800293 4.242344 2.824854 2.174006 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431284 0.000000 18 C 2.226576 1.365989 0.000000 19 C 7.734893 6.613644 5.702163 0.000000 20 C 3.596586 2.537504 1.474664 4.227581 0.000000 21 C 4.716937 3.034712 2.503511 3.719605 1.400243 22 C 5.972931 4.411575 3.775433 2.453586 2.420874 23 C 6.316446 5.202686 4.266733 1.435438 2.792142 24 C 5.538494 4.939365 3.764793 2.453772 2.421017 25 C 4.155883 3.756655 2.486852 3.720082 1.399869 26 C 3.866660 6.243151 5.748608 10.258927 6.749649 27 C 4.882235 7.240916 6.555008 10.498398 7.364125 28 C 6.137891 8.534773 7.909032 11.834231 8.745630 29 C 6.585769 8.991453 8.551406 12.879816 9.539341 30 C 5.874230 8.214203 7.955428 12.694197 9.080016 31 C 4.527827 6.848379 6.598311 11.451473 7.747431 32 H 6.812755 8.022574 7.120460 8.898689 7.200832 33 H 5.697612 7.608914 7.193655 11.236080 8.050310 34 H 2.452642 4.194907 3.175184 7.072000 3.772120 35 H 2.120018 4.267289 4.329125 9.790047 5.699092 36 H 3.489680 1.079777 2.208773 6.611390 2.940064 37 H 4.822893 2.753464 2.729187 4.584768 2.161132 38 H 6.859513 5.077032 4.648562 2.675474 3.403657 39 H 6.179933 5.875710 4.633377 2.675749 3.403988 40 H 3.778678 4.023074 2.686531 4.593565 2.150953 41 H 4.904169 7.143504 6.283546 9.740461 6.905596 42 H 7.650952 10.059255 9.629241 13.898461 10.611233 43 H 6.517832 8.773303 8.654977 13.585980 9.854643 44 H 3.356079 5.095498 4.951203 9.788202 6.059566 45 H 2.579633 3.931097 3.509308 8.030272 4.423672 46 H 2.771743 4.805558 4.202189 8.590265 5.102623 47 H 2.697471 4.501039 4.416749 9.468496 5.611713 48 H 3.440369 5.716440 5.412432 10.249496 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407634 1.399703 0.000000 24 C 2.789273 2.426758 1.399165 0.000000 25 C 2.414411 2.789180 2.407562 1.386115 0.000000 26 C 8.006024 9.042620 8.998194 7.904803 6.702610 27 C 8.679036 9.581326 9.337768 8.131873 7.056697 28 C 10.062225 10.964618 10.698269 9.472221 8.421463 29 C 10.818487 11.820568 11.681081 10.510489 9.378227 30 C 10.293981 11.396607 11.419712 10.343224 9.121331 31 C 8.937495 10.064558 10.147852 9.122005 7.867703 32 H 7.959507 8.393452 8.117557 7.368269 6.879677 33 H 9.047542 10.006146 10.068600 9.183798 8.136148 34 H 5.091599 5.978334 5.818281 4.709147 3.526662 35 H 6.793409 8.061511 8.385722 7.534665 6.162412 36 H 2.942539 4.261895 5.272370 5.281545 4.281351 37 H 1.084390 2.133392 3.385685 3.873428 3.401989 38 H 2.146832 1.083863 2.157626 3.408550 3.873019 39 H 3.873250 3.408653 2.157063 1.083985 2.147634 40 H 3.395705 3.872733 3.390742 2.142424 1.083569 41 H 8.239187 9.026546 8.651054 7.392417 6.419086 42 H 11.896483 12.887419 12.719923 11.529681 10.419350 43 H 11.021615 12.176414 12.282870 11.252715 9.998080 44 H 6.997010 8.149435 8.469720 7.717702 6.493466 45 H 5.342120 6.429582 6.724996 6.024495 4.851727 46 H 6.461311 7.448472 7.318884 6.159271 4.927798 47 H 6.816951 7.974542 8.117497 7.145096 5.828742 48 H 7.843983 8.946110 8.937918 7.824522 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405782 1.385299 0.000000 29 C 2.825231 2.428914 1.384945 0.000000 30 C 2.443028 2.785963 2.380703 1.390386 0.000000 31 C 1.394875 2.378948 2.720466 2.394068 1.384317 32 H 5.559095 5.491890 6.269006 7.036280 7.089831 33 H 3.050024 3.544358 3.919066 3.900046 3.445504 34 H 3.196840 3.609289 4.993618 5.877102 5.635001 35 H 2.758566 4.040274 4.998793 5.055870 4.099646 36 H 7.296802 8.316109 9.604934 10.031253 9.209528 37 H 8.304771 9.118495 10.487313 11.129207 10.480374 38 H 10.013980 10.597504 11.981682 12.807507 12.337824 39 H 8.131799 8.174425 9.461713 10.592777 10.567140 40 H 5.898091 6.137385 7.480417 8.486072 8.320193 41 H 2.146057 1.081634 2.145975 3.402899 3.867490 42 H 3.908209 3.404895 2.147713 1.083159 2.162207 43 H 3.410131 3.868855 3.377239 2.162190 1.083385 44 H 2.752809 3.993117 4.928689 4.987962 4.059201 45 H 3.461346 4.469091 5.690007 6.121649 5.430999 46 H 3.332638 3.678735 4.770922 5.476323 5.248462 47 H 4.010165 4.743064 5.666721 5.989852 5.425382 48 H 2.668764 3.205906 3.956652 4.270889 3.875588 31 32 33 34 35 31 C 0.000000 32 H 6.398901 0.000000 33 H 2.983333 4.162758 0.000000 34 H 4.434806 5.026370 4.940751 0.000000 35 H 2.824005 7.125600 4.717426 3.490711 0.000000 36 H 7.846047 8.836776 8.537668 5.235146 5.212354 37 H 9.101718 8.417311 9.219090 5.622093 6.806334 38 H 10.991130 9.140121 10.837900 6.999076 8.928277 39 H 9.422401 7.416001 9.464074 4.995802 8.072135 40 H 7.124582 6.526278 7.563871 2.752035 5.623799 41 H 3.367019 5.154117 4.127701 3.169777 4.522767 42 H 3.386790 7.794569 4.662034 6.930525 6.063142 43 H 2.135613 7.882312 3.960936 6.556553 4.572338 44 H 2.821773 5.161072 2.695845 3.633794 2.562388 45 H 4.113872 4.605661 3.796572 2.539958 3.070452 46 H 4.259117 7.390279 6.180696 2.647686 3.061421 47 H 4.432568 8.586708 6.757963 3.888797 2.512319 48 H 3.076755 7.833078 5.640716 3.742618 2.474106 36 37 38 39 40 36 H 0.000000 37 H 2.336407 0.000000 38 H 4.726752 2.457343 0.000000 39 H 6.291921 4.957372 4.303559 0.000000 40 H 4.747573 4.298115 4.956579 2.472082 0.000000 41 H 8.219237 8.790145 10.065034 7.332480 5.455072 42 H 11.095173 12.212274 13.878867 11.571198 9.507491 43 H 9.719585 11.124318 13.085868 11.529022 9.238461 44 H 5.985575 7.000442 8.945670 8.242370 6.075822 45 H 4.836601 5.447907 7.241631 6.598971 4.561297 46 H 5.816397 6.898776 8.475382 6.380559 4.040531 47 H 5.392994 7.007295 8.908308 7.556143 5.158023 48 H 6.714258 8.125714 9.936599 8.085530 5.700042 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950468 2.518455 0.000000 44 H 4.475966 5.984917 4.538954 0.000000 45 H 4.538474 7.176813 6.087572 1.771933 0.000000 46 H 3.518382 6.436182 6.082857 4.762105 4.411519 47 H 4.912009 6.909279 6.005763 4.906564 4.853169 48 H 3.563910 5.172108 4.573777 4.424024 4.756354 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774651 1.771139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729682 0.0655458 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4682403268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4257834156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000477 0.000025 0.000031 Rot= 1.000000 0.000001 -0.000006 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 8.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2803 2684. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752771 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000770 -0.000004921 0.000003280 2 9 -0.000000586 0.000001816 0.000003462 3 9 -0.000001217 0.000000814 0.000000683 4 8 -0.000009371 -0.000004334 -0.000009470 5 7 0.000006883 0.000001700 -0.000001264 6 7 -0.000003109 -0.000006883 -0.000001590 7 7 0.000004526 -0.000007697 -0.000006469 8 7 0.000006662 -0.000002477 0.000009229 9 7 -0.000000151 -0.000005621 -0.000000614 10 6 0.000001470 0.000009497 0.000002485 11 6 0.000001379 0.000007075 0.000003603 12 6 -0.000008669 0.000000924 0.000007031 13 6 0.000011142 -0.000002743 0.000009592 14 6 0.000008558 -0.000000623 -0.000001848 15 6 0.000002530 0.000003840 0.000001806 16 6 -0.000003801 -0.000002046 0.000005322 17 6 -0.000001775 0.000005484 0.000006905 18 6 -0.000002192 0.000005071 -0.000023874 19 6 -0.000008662 0.000006022 -0.000007469 20 6 -0.000001733 0.000000586 -0.000008104 21 6 0.000000463 -0.000007141 0.000010640 22 6 0.000008665 0.000002667 0.000001589 23 6 0.000003068 -0.000004357 -0.000004394 24 6 -0.000001300 -0.000006674 0.000007098 25 6 0.000004236 0.000000298 -0.000003399 26 6 0.000003956 -0.000008358 0.000008861 27 6 -0.000001209 -0.000002936 0.000003284 28 6 0.000000176 -0.000003629 -0.000005777 29 6 0.000006236 0.000004432 0.000001275 30 6 -0.000005139 -0.000000995 0.000003136 31 6 -0.000009286 0.000003005 -0.000005744 32 1 0.000003961 -0.000003045 -0.000000963 33 1 0.000003321 -0.000002031 0.000004692 34 1 -0.000006449 0.000007187 -0.000013363 35 1 -0.000000061 0.000006812 -0.000004471 36 1 -0.000003612 0.000002933 0.000002395 37 1 0.000000282 0.000001326 0.000002805 38 1 0.000001287 -0.000002914 -0.000002662 39 1 -0.000002604 -0.000000156 -0.000000898 40 1 -0.000001546 -0.000002497 -0.000000199 41 1 -0.000001852 -0.000002660 0.000000501 42 1 -0.000001391 0.000000555 -0.000001026 43 1 0.000000372 0.000001299 0.000001370 44 1 0.000002477 0.000003401 0.000002982 45 1 0.000002066 0.000001804 -0.000004002 46 1 -0.000002659 0.000002483 0.000000703 47 1 -0.000003717 -0.000000195 0.000001876 48 1 -0.000002392 0.000003903 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023874 RMS 0.000005070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018429 RMS 0.000003765 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 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= 8.89D-09 DEPred=-1.11D-09 R=-8.00D+00 Trust test=-8.00D+00 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00102 0.00176 0.00333 0.00423 Eigenvalues --- 0.00617 0.00744 0.00876 0.01196 0.01404 Eigenvalues --- 0.01454 0.01581 0.01705 0.01713 0.01904 Eigenvalues --- 0.01951 0.02018 0.02075 0.02125 0.02137 Eigenvalues --- 0.02173 0.02202 0.02261 0.02289 0.02328 Eigenvalues --- 0.02368 0.02421 0.02537 0.02607 0.02706 Eigenvalues --- 0.03072 0.03181 0.03528 0.04088 0.04177 Eigenvalues --- 0.04592 0.05155 0.05216 0.05252 0.05458 Eigenvalues --- 0.05635 0.05861 0.05944 0.06495 0.06967 Eigenvalues --- 0.07338 0.07579 0.08065 0.08659 0.11319 Eigenvalues --- 0.11420 0.12046 0.12838 0.13268 0.13394 Eigenvalues --- 0.14105 0.14469 0.14930 0.15020 0.15195 Eigenvalues --- 0.15545 0.15748 0.15897 0.16114 0.16339 Eigenvalues --- 0.17495 0.17676 0.18106 0.18833 0.19029 Eigenvalues --- 0.19629 0.19966 0.21382 0.21568 0.22015 Eigenvalues --- 0.22085 0.22526 0.23080 0.23102 0.23702 Eigenvalues --- 0.23842 0.24339 0.24958 0.25897 0.26924 Eigenvalues --- 0.27758 0.28287 0.28470 0.29744 0.29905 Eigenvalues --- 0.30654 0.31303 0.32890 0.33014 0.33939 Eigenvalues --- 0.34099 0.34433 0.34519 0.34750 0.35247 Eigenvalues --- 0.35399 0.35453 0.35526 0.35619 0.35640 Eigenvalues --- 0.35697 0.36039 0.36149 0.36238 0.36584 Eigenvalues --- 0.37025 0.37205 0.37733 0.38465 0.39767 Eigenvalues --- 0.41277 0.41410 0.42303 0.42599 0.43203 Eigenvalues --- 0.44995 0.45752 0.46050 0.46391 0.46677 Eigenvalues --- 0.48051 0.48512 0.48636 0.49416 0.49937 Eigenvalues --- 0.51159 0.51599 0.52316 0.53124 0.59083 Eigenvalues --- 0.59725 0.65079 1.27020 Eigenvalue 1 is 1.25D-05 Eigenvector: D18 D32 D31 D19 D53 1 0.22613 0.21608 0.21515 0.21150 0.20662 D15 D30 D67 D16 D51 1 0.19572 0.19086 -0.18131 0.18109 0.17903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-6.84520104D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00768 0.03513 0.11395 0.00468 0.83855 Iteration 1 RMS(Cart)= 0.00023556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65419 -0.00002 -0.00004 0.00000 -0.00004 2.65415 R6 1.84118 -0.00001 -0.00002 0.00000 -0.00002 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73574 0.00001 0.00002 0.00000 0.00002 2.73576 R10 2.49454 0.00001 0.00001 0.00000 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00001 0.00000 0.00001 2.46226 R14 2.60720 -0.00001 -0.00003 0.00000 -0.00003 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93576 0.00001 0.00002 0.00000 0.00003 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95522 -0.00001 -0.00001 0.00000 -0.00001 2.95521 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90172 -0.00001 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00001 0.00001 0.00000 0.00001 2.84684 R25 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06422 0.00000 0.00001 0.00000 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00001 0.00001 0.00000 0.00001 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78671 0.00001 0.00002 0.00000 0.00002 2.78673 R32 2.71259 -0.00001 -0.00003 0.00000 -0.00003 2.71256 R33 2.64608 0.00001 0.00003 0.00000 0.00003 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64506 -0.00001 -0.00001 0.00000 -0.00001 2.64505 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64404 -0.00001 -0.00002 0.00000 -0.00002 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62745 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00000 0.00001 1.56334 A2 1.86059 -0.00001 -0.00005 0.00000 -0.00005 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 -0.00001 2.11308 A5 2.25543 0.00000 0.00001 0.00000 0.00001 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14439 0.00000 -0.00002 0.00000 -0.00002 2.14437 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95447 0.00001 0.00002 0.00000 0.00001 1.95449 A16 1.90058 0.00000 -0.00002 0.00000 -0.00001 1.90056 A17 1.86037 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93136 0.00000 0.00002 0.00000 0.00002 1.93138 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91344 0.00001 0.00006 0.00000 0.00006 1.91350 A22 1.92948 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86972 -0.00001 -0.00004 0.00000 -0.00004 1.86968 A24 1.91499 0.00000 -0.00001 0.00000 -0.00001 1.91498 A25 1.90807 0.00001 0.00004 0.00000 0.00004 1.90811 A26 1.92758 0.00000 -0.00003 0.00000 -0.00003 1.92755 A27 1.94417 0.00000 -0.00002 0.00000 -0.00002 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88492 0.00000 -0.00002 0.00000 -0.00003 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88992 0.00000 0.00004 0.00000 0.00004 1.88996 A33 1.92290 0.00000 -0.00001 0.00000 -0.00001 1.92289 A34 1.92526 0.00000 0.00001 0.00000 0.00001 1.92527 A35 1.92880 0.00000 -0.00002 0.00000 -0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89669 0.00000 0.00001 0.00000 0.00001 1.89670 A38 1.89080 0.00000 0.00001 0.00000 0.00001 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14643 0.00000 0.00003 0.00000 0.00003 2.14645 A41 2.15188 0.00000 -0.00003 0.00000 -0.00002 2.15185 A42 1.92597 0.00000 -0.00002 0.00000 -0.00003 1.92595 A43 2.10971 0.00000 -0.00001 0.00000 -0.00001 2.10970 A44 2.24729 0.00001 0.00003 0.00000 0.00004 2.24732 A45 1.99292 0.00001 0.00003 0.00000 0.00003 1.99295 A46 2.08177 -0.00001 -0.00001 0.00000 -0.00001 2.08175 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20843 A48 2.11334 0.00001 0.00002 0.00000 0.00002 2.11335 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 -0.00001 2.10630 A52 2.10030 0.00000 0.00001 0.00000 0.00001 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09605 0.00000 -0.00001 0.00000 -0.00001 2.09604 A57 2.09188 -0.00001 -0.00003 0.00000 -0.00003 2.09185 A58 2.09280 0.00000 0.00002 0.00000 0.00002 2.09282 A59 2.09850 0.00000 0.00001 0.00000 0.00001 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A62 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09929 -0.00001 -0.00003 0.00000 -0.00003 2.09926 A67 2.13972 0.00001 0.00002 0.00000 0.00002 2.13975 A68 2.04375 0.00000 0.00001 0.00000 0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00001 2.09303 A70 2.08887 0.00000 -0.00001 0.00000 -0.00001 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13828 0.00000 -0.00001 0.00000 -0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 -0.00001 0.00000 -0.00001 2.11860 A78 2.08164 0.00000 0.00001 0.00000 0.00000 2.08164 A79 2.11827 0.00000 -0.00001 0.00000 -0.00001 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08376 0.00000 -0.00001 0.00000 -0.00001 2.08375 A82 2.05169 0.00000 0.00002 0.00000 0.00002 2.05171 A83 2.14769 0.00000 -0.00001 0.00000 -0.00001 2.14768 A84 3.14155 0.00000 -0.00002 -0.00001 -0.00003 3.14152 A85 3.14180 0.00000 0.00006 0.00000 0.00006 3.14186 D1 0.00021 0.00000 0.00006 -0.00001 0.00005 0.00026 D2 3.12750 0.00000 0.00010 0.00000 0.00010 3.12759 D3 0.00813 0.00000 -0.00007 0.00001 -0.00006 0.00807 D4 -3.11310 0.00000 -0.00003 0.00000 -0.00003 -3.11313 D5 1.26510 0.00000 0.00000 0.00001 0.00002 1.26512 D6 -0.84826 0.00000 -0.00001 0.00001 0.00000 -0.84826 D7 -2.94941 0.00001 0.00006 0.00001 0.00007 -2.94934 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08664 0.00000 0.00006 0.00000 0.00006 3.08670 D10 -0.00610 0.00000 0.00004 0.00000 0.00004 -0.00605 D11 -3.14008 0.00000 0.00002 0.00000 0.00002 -3.14006 D12 -3.08133 0.00000 -0.00003 0.00001 -0.00003 -3.08135 D13 0.06787 0.00000 -0.00006 0.00001 -0.00005 0.06782 D14 -1.58225 0.00000 0.00004 -0.00002 0.00002 -1.58223 D15 2.55934 0.00000 0.00002 -0.00002 -0.00001 2.55934 D16 0.51566 0.00000 0.00003 -0.00002 0.00001 0.51567 D17 1.48634 0.00000 0.00012 -0.00002 0.00010 1.48644 D18 -0.65525 0.00000 0.00010 -0.00003 0.00007 -0.65518 D19 -2.69894 0.00000 0.00011 -0.00003 0.00009 -2.69885 D20 -0.00258 0.00000 -0.00004 0.00000 -0.00004 -0.00262 D21 3.13196 0.00000 0.00003 0.00000 0.00003 3.13199 D22 -0.00090 0.00000 0.00006 0.00000 0.00007 -0.00084 D23 -3.13531 0.00000 -0.00001 0.00000 0.00000 -3.13531 D24 0.00415 0.00000 -0.00006 0.00000 -0.00006 0.00409 D25 3.13778 0.00000 -0.00003 0.00000 -0.00004 3.13775 D26 -0.00851 0.00000 -0.00003 0.00000 -0.00003 -0.00853 D27 -3.13574 0.00000 -0.00008 0.00000 -0.00008 -3.13582 D28 0.01518 0.00000 -0.00002 0.00000 -0.00002 0.01516 D29 -3.13631 0.00000 0.00003 0.00000 0.00003 -3.13628 D30 0.95319 0.00000 -0.00007 -0.00002 -0.00008 0.95311 D31 3.07528 0.00000 -0.00006 -0.00002 -0.00008 3.07520 D32 -1.09157 0.00000 -0.00008 -0.00002 -0.00009 -1.09166 D33 3.07721 0.00000 -0.00007 -0.00001 -0.00008 3.07713 D34 -1.08389 0.00000 -0.00006 -0.00001 -0.00007 -1.08396 D35 1.03245 0.00000 -0.00008 -0.00001 -0.00009 1.03236 D36 -1.11084 0.00000 -0.00006 -0.00001 -0.00007 -1.11091 D37 1.01125 0.00000 -0.00005 -0.00001 -0.00007 1.01118 D38 3.12758 0.00000 -0.00007 -0.00001 -0.00008 3.12750 D39 -1.04253 0.00001 0.00005 -0.00001 0.00004 -1.04250 D40 1.08927 0.00001 0.00004 -0.00001 0.00003 1.08930 D41 -3.13082 0.00001 0.00007 -0.00001 0.00006 -3.13076 D42 3.12821 0.00000 -0.00001 -0.00001 -0.00002 3.12819 D43 -1.02318 0.00000 -0.00002 -0.00001 -0.00003 -1.02321 D44 1.03992 0.00000 0.00001 -0.00001 0.00001 1.03993 D45 1.02366 -0.00001 -0.00004 0.00000 -0.00004 1.02361 D46 -3.12773 -0.00001 -0.00005 -0.00001 -0.00005 -3.12778 D47 -1.06463 0.00000 -0.00001 0.00000 -0.00002 -1.06465 D48 -0.02866 -0.00001 -0.00006 -0.00001 -0.00007 -0.02873 D49 -3.13835 -0.00001 -0.00011 -0.00002 -0.00013 -3.13848 D50 2.04349 0.00000 0.00001 -0.00001 0.00000 2.04349 D51 -1.06620 0.00000 -0.00004 -0.00002 -0.00006 -1.06626 D52 -2.13101 0.00000 0.00001 -0.00001 0.00000 -2.13101 D53 1.04248 0.00000 -0.00004 -0.00002 -0.00006 1.04242 D54 1.00729 0.00000 -0.00018 0.00002 -0.00016 1.00713 D55 3.10374 0.00000 -0.00018 0.00001 -0.00016 3.10358 D56 -1.08899 0.00000 -0.00017 0.00001 -0.00016 -1.08914 D57 -1.13130 0.00000 -0.00017 0.00002 -0.00016 -1.13146 D58 0.96514 0.00000 -0.00017 0.00001 -0.00016 0.96499 D59 3.05561 0.00000 -0.00017 0.00001 -0.00015 3.05545 D60 3.08530 0.00000 -0.00022 0.00001 -0.00020 3.08510 D61 -1.10144 0.00000 -0.00022 0.00001 -0.00021 -1.10164 D62 0.98903 0.00000 -0.00021 0.00001 -0.00020 0.98883 D63 2.36961 0.00000 0.00007 0.00001 0.00008 2.36968 D64 -0.78766 0.00000 0.00012 0.00001 0.00013 -0.78753 D65 -1.76460 0.00000 0.00005 0.00001 0.00006 -1.76454 D66 1.36132 0.00000 0.00010 0.00001 0.00011 1.36143 D67 0.30957 0.00000 0.00008 0.00001 0.00008 0.30965 D68 -2.84769 0.00000 0.00013 0.00001 0.00014 -2.84756 D69 -0.01472 0.00000 0.00006 -0.00001 0.00006 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13762 D71 3.10445 0.00000 0.00002 0.00000 0.00003 3.10448 D72 -0.02640 0.00000 -0.00003 0.00001 -0.00003 -0.02642 D73 2.83221 0.00000 -0.00026 0.00000 -0.00026 2.83195 D74 -0.30718 0.00000 -0.00024 0.00000 -0.00023 -0.30741 D75 -0.32062 0.00000 -0.00021 0.00000 -0.00021 -0.32082 D76 2.82318 0.00000 -0.00018 0.00000 -0.00018 2.82300 D77 3.13255 0.00000 0.00008 0.00000 0.00007 3.13262 D78 -0.02749 0.00000 0.00002 0.00000 0.00002 -0.02747 D79 -0.01123 0.00000 0.00005 0.00000 0.00004 -0.01119 D80 3.11191 0.00000 -0.00001 0.00000 -0.00001 3.11190 D81 -3.13624 0.00000 -0.00003 0.00000 -0.00002 -3.13627 D82 -0.00116 0.00000 -0.00006 0.00000 -0.00005 -0.00121 D83 0.00751 0.00000 0.00000 0.00000 0.00001 0.00751 D84 -3.14059 0.00000 -0.00003 0.00000 -0.00003 -3.14062 D85 0.00734 0.00000 -0.00006 0.00000 -0.00006 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13922 D87 -3.11605 0.00000 -0.00001 0.00000 -0.00001 -3.11606 D88 0.01582 0.00000 0.00006 0.00000 0.00006 0.01588 D89 3.13789 0.00000 0.00005 0.00000 0.00005 3.13794 D90 0.00035 0.00000 0.00003 0.00000 0.00003 0.00038 D91 0.00601 0.00000 -0.00002 0.00000 -0.00002 0.00598 D92 -3.13154 0.00000 -0.00004 0.00000 -0.00004 -3.13158 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00326 0.00000 -0.00004 0.00000 -0.00004 0.00323 D95 -0.00401 0.00000 0.00002 0.00000 0.00002 -0.00399 D96 3.14081 0.00000 -0.00002 0.00000 -0.00002 3.14079 D97 0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D98 -3.13504 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00000 3.13839 D100 0.00332 0.00000 0.00004 0.00000 0.00003 0.00336 D101 -3.10969 0.00000 0.00001 0.00000 0.00000 -3.10969 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02724 D103 0.00171 0.00000 0.00006 0.00000 0.00006 0.00177 D104 3.13864 0.00000 0.00006 0.00000 0.00006 3.13870 D105 -0.02214 0.00000 0.00004 0.00000 0.00004 -0.02209 D106 3.10875 0.00000 0.00002 0.00000 0.00002 3.10877 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00002 -3.13280 D108 -0.00190 0.00000 -0.00003 0.00000 -0.00004 -0.00194 D109 3.13920 0.00000 -0.00006 0.00000 -0.00006 3.13914 D110 -0.00043 0.00000 -0.00002 0.00000 -0.00002 -0.00045 D111 0.00231 0.00000 -0.00006 0.00000 -0.00006 0.00225 D112 -3.13733 0.00000 -0.00002 0.00000 -0.00002 -3.13735 D113 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00060 0.00000 0.00005 0.00000 0.00005 0.00066 D115 -0.00077 0.00000 -0.00005 0.00000 -0.00005 -0.00082 D116 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 D117 0.00062 0.00000 0.00007 0.00000 0.00008 0.00070 D118 3.14112 0.00000 0.00004 0.00000 0.00004 3.14116 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D121 3.13180 0.00000 -0.00005 0.00000 -0.00005 3.13175 D122 0.00074 0.00000 -0.00003 0.00000 -0.00003 0.00070 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001153 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-9.831846D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927867 6.677468 2 9 0 -2.006661 10.812416 2.835574 3 9 0 2.412514 9.468910 0.000286 4 8 0 1.072986 8.393409 4.471690 5 7 0 1.117138 11.170052 5.084235 6 7 0 2.152157 10.906944 5.913934 7 7 0 2.698878 12.551792 4.461770 8 7 0 -0.511446 7.358182 6.486302 9 7 0 3.789859 4.281553 11.978319 10 6 0 3.071490 11.760072 5.502162 11 6 0 1.463233 12.146000 4.227217 12 6 0 -0.104868 10.396239 5.145454 13 6 0 -0.064434 9.169061 4.193654 14 6 0 -1.365224 8.319603 4.372333 15 6 0 -1.373929 7.104420 3.433680 16 6 0 -1.499464 7.859436 5.800520 17 6 0 -2.209278 7.235699 8.040676 18 6 0 -0.890988 7.007055 7.765402 19 6 0 2.997842 4.743919 11.268233 20 6 0 0.109632 6.428812 8.681402 21 6 0 -0.108407 6.398258 10.064242 22 6 0 0.832822 5.843345 10.916327 23 6 0 2.017468 5.315878 10.389499 24 6 0 2.251202 5.348627 9.010396 25 6 0 1.300502 5.902368 8.167270 26 6 0 0.062699 9.652305 2.751554 27 6 0 1.188250 9.325214 1.997437 28 6 0 1.313650 9.799311 0.701839 29 6 0 0.353450 10.599906 0.105909 30 6 0 -0.775118 10.932367 0.846854 31 6 0 -0.898917 10.457679 2.141332 32 1 0 4.042794 11.817516 5.972790 33 1 0 0.793242 12.525497 3.469245 34 1 0 0.904136 7.946055 5.320586 35 1 0 -2.219753 8.957276 4.136017 36 1 0 -2.757803 7.022111 8.945899 37 1 0 -1.011554 6.825375 10.485914 38 1 0 0.658240 5.825166 11.985880 39 1 0 3.169861 4.940076 8.605221 40 1 0 1.475275 5.924015 7.098108 41 1 0 1.961455 8.705106 2.430509 42 1 0 0.486018 10.953335 -0.909351 43 1 0 -1.558359 11.555656 0.432408 44 1 0 -0.946319 11.045144 4.900973 45 1 0 -0.210056 10.061594 6.177794 46 1 0 -0.494882 6.482321 3.614824 47 1 0 -2.270647 6.503230 3.600064 48 1 0 -1.365152 7.426839 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904431 0.000000 3 F 8.728006 5.419684 0.000000 4 O 4.649045 4.244137 4.790041 0.000000 5 N 5.471981 3.865554 5.515290 2.843749 0.000000 6 N 5.994123 5.175037 6.091549 3.092336 1.352365 7 N 7.660701 5.273712 5.430562 4.464949 2.190563 8 N 2.553175 5.243588 7.421126 2.764196 4.375892 9 N 9.348821 12.642848 13.125510 8.979879 10.105604 10 C 7.269387 5.813464 5.996191 4.048495 2.083813 11 C 6.607080 3.969293 5.092631 3.780741 1.344149 12 C 4.096421 3.020855 5.802578 2.419220 1.447699 13 C 4.035568 2.883963 4.879500 1.404516 2.488617 14 C 2.848936 2.997864 5.891265 2.441349 3.846295 15 C 3.717700 3.808847 5.631711 2.954040 5.045703 16 C 1.733226 4.215240 7.178907 2.944218 4.280170 17 C 1.717992 6.318785 9.539186 4.985098 5.940094 18 C 2.539593 6.326825 8.790386 4.077709 5.343386 19 C 8.191560 11.531759 12.232530 7.950902 9.114498 20 C 3.986054 7.607127 9.481943 4.744403 6.036061 21 C 4.704280 8.679966 10.819758 6.054168 7.005173 22 C 6.078595 9.902167 11.610345 6.934973 7.903666 23 C 6.760581 10.171889 11.195512 6.736743 7.951589 24 C 6.292507 9.279591 9.908826 5.590951 7.112653 25 C 4.975486 7.966987 8.980892 4.462550 6.106326 26 C 5.265280 2.373850 3.622809 2.358891 2.976038 27 C 6.429408 3.622388 2.346931 2.646408 3.596778 28 C 7.599791 4.074760 1.344933 4.030664 4.595970 29 C 7.843676 3.614741 2.351606 4.944331 5.068730 30 C 6.923990 2.342241 3.608238 4.795960 4.646776 31 C 5.600111 1.354587 4.065380 3.685130 3.637669 32 H 8.070126 6.888269 6.621522 4.774680 3.125412 33 H 6.765041 3.342999 4.898820 4.261139 2.133151 34 H 4.126543 4.781637 5.735842 0.974299 3.239659 35 H 2.848932 2.275545 6.230886 3.357492 4.114649 36 H 2.453863 7.229571 10.618050 6.047639 6.865350 37 H 4.432323 8.684149 11.342880 6.555526 7.251599 38 H 6.777272 10.756508 12.649459 7.951788 8.741344 39 H 7.114968 9.724690 9.753401 5.780006 7.444704 40 H 4.914972 7.361354 7.988978 3.627370 5.630706 41 H 6.571636 4.511184 2.587052 2.247877 3.719018 42 H 8.877846 4.500863 2.596603 5.987768 6.030619 43 H 7.363391 2.555109 4.506558 5.765378 5.380192 44 H 4.130599 2.333316 6.146788 3.360592 2.075342 45 H 3.542131 3.868069 6.737266 2.709212 2.045970 46 H 4.208264 4.652142 5.517024 2.616235 5.170358 47 H 3.467226 4.384428 6.609513 3.938577 5.954753 48 H 4.613245 3.474493 4.914477 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473935 6.432611 0.000000 9 N 9.129876 11.228784 7.624245 0.000000 10 C 1.320060 1.359439 5.760434 9.918916 0.000000 11 C 2.203382 1.321552 5.650312 11.284604 2.088281 12 C 2.438348 3.602058 3.345589 9.962245 3.475130 13 C 3.300436 4.376145 2.955560 9.967161 4.273119 14 C 4.630642 5.868249 2.474294 10.036520 5.726934 15 C 5.748403 6.878851 3.182259 10.375169 6.761322 16 C 4.757574 6.437122 1.302970 8.885008 6.016445 17 C 6.084668 8.072137 2.305150 7.760261 7.402737 18 C 5.281837 7.385474 1.379653 6.862022 6.588980 19 C 8.207715 10.362442 6.482002 1.159868 9.081818 20 C 5.646632 7.874031 2.463317 5.387435 6.877682 21 C 6.531727 8.782626 3.726332 4.831211 7.724854 22 C 7.239103 9.494563 4.871028 3.508716 8.326613 23 C 7.163019 9.378738 5.079504 2.595293 8.156265 24 C 6.363393 8.530884 4.247539 3.509228 7.354401 25 C 5.554153 7.739574 2.868485 4.831980 6.674720 26 C 3.992569 4.275664 4.420518 11.307956 4.589265 27 C 4.332430 4.331944 5.187301 11.481502 4.664572 28 C 5.394060 4.861284 6.538355 12.795946 5.475188 29 C 6.087921 5.318309 7.208761 13.881088 6.152501 30 C 5.851913 5.268662 6.681892 13.747066 6.095357 31 C 4.872722 4.765907 5.351241 12.525792 5.362419 32 H 2.099312 2.151384 6.394564 9.639558 1.080843 33 H 3.231543 2.148778 6.124213 12.220747 3.147863 34 H 3.267490 5.017118 1.925710 8.129045 4.390572 35 H 5.106446 6.100786 3.316512 10.930668 6.141602 36 H 6.956467 8.969957 3.347937 7.718685 8.263671 37 H 6.897193 9.102168 4.065820 5.634879 8.115434 38 H 8.057592 10.296792 5.827835 3.491394 9.115124 39 H 6.624369 8.679184 4.887646 3.492254 7.493397 40 H 5.166239 7.237051 2.525510 5.645479 6.257356 41 H 4.125374 4.412120 4.937499 10.680428 4.472141 42 H 7.023916 6.025011 8.283462 14.883550 6.960100 43 H 6.651006 5.945764 7.440728 14.656877 6.868747 44 H 3.262782 3.968671 4.036839 10.875034 4.124966 45 H 2.522755 4.196155 2.737599 9.113412 3.756309 46 H 5.645353 6.910564 3.002131 9.651447 6.643471 47 H 6.656417 7.875519 3.486560 10.576423 7.732450 48 H 6.074532 6.860996 4.184772 11.331403 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346201 1.553552 0.000000 14 C 4.760520 2.549242 1.563829 0.000000 15 C 5.839241 3.921322 2.560290 1.535518 0.000000 16 C 5.443115 2.968061 2.521200 1.506484 2.487517 17 C 7.220863 4.774920 4.810179 3.917144 4.683957 18 C 6.668574 4.355305 4.256154 3.668870 4.359648 19 C 10.330622 8.891792 8.888705 8.909282 9.277100 20 C 7.372804 5.318780 5.261097 4.931365 5.495087 21 C 8.341310 6.338639 6.491770 6.137507 6.787088 22 C 9.212224 7.410201 7.553793 7.333970 7.902536 23 C 9.215827 7.603577 7.587478 7.528031 7.942536 24 C 8.348891 6.779913 6.569542 6.589147 6.879254 25 C 7.384676 5.594757 5.322025 5.229786 5.568158 26 C 3.218322 2.512424 1.526218 2.538106 3.003484 27 C 3.606158 3.567809 2.533174 3.629271 3.682320 28 C 4.237643 4.702577 3.806455 4.778956 4.684920 29 C 4.539516 5.064440 4.351047 5.133809 5.126044 30 C 4.232018 4.383449 3.849077 4.427613 4.658693 31 C 3.575066 3.107899 2.562992 3.125088 3.624934 32 H 3.131942 4.461794 5.200861 6.636528 7.615855 33 H 1.080476 2.854823 3.539214 4.812908 5.838320 34 H 4.375796 2.655591 1.924538 2.487713 3.075442 35 H 4.872440 2.749967 2.166466 1.092104 2.154477 36 H 8.144774 5.732903 5.869195 4.953813 5.683875 37 H 8.579330 6.487963 6.781035 6.303465 7.067050 38 H 10.039811 8.262474 8.510151 8.263336 8.882924 39 H 8.602607 7.243173 6.914253 7.064386 7.216319 40 H 6.852391 5.129376 4.619186 4.608375 4.789504 41 H 3.913584 3.807959 2.725465 3.871186 3.833189 42 H 5.362997 6.109024 5.433903 6.185453 6.093888 43 H 4.886625 5.066526 4.698363 5.102190 5.371699 44 H 2.733455 1.090361 2.190367 2.807760 4.226714 45 H 3.308987 1.090311 2.180512 2.761999 4.198767 46 H 6.023828 4.220627 2.781888 2.169543 1.092036 47 H 6.795295 4.715331 3.510894 2.171497 1.092343 48 H 5.800450 4.242355 2.824886 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613637 5.702158 0.000000 20 C 3.596575 2.537506 1.474673 4.227567 0.000000 21 C 4.716927 3.034763 2.503544 3.719572 1.400258 22 C 5.972910 4.411620 3.775456 2.453546 2.420882 23 C 6.316425 5.202698 4.266741 1.435425 2.792142 24 C 5.538498 4.939360 3.764804 2.453767 2.421024 25 C 4.155891 3.756641 2.486857 3.720073 1.399874 26 C 3.866643 6.243130 5.748525 10.258711 6.749533 27 C 4.882188 7.240857 6.554885 10.498122 7.363963 28 C 6.137856 8.534732 7.908922 11.833941 8.745475 29 C 6.585748 8.991440 8.551319 12.879553 9.539212 30 C 5.874214 8.214209 7.955363 12.693985 9.079919 31 C 4.527824 6.848391 6.598260 11.451293 7.747351 32 H 6.812687 8.022318 7.120126 8.897720 7.200310 33 H 5.697673 7.608881 7.193525 11.235544 8.050060 34 H 2.452577 4.194859 3.175109 7.071902 3.772048 35 H 2.120057 4.267353 4.329136 9.790004 5.699095 36 H 3.489689 1.079781 2.208800 6.611418 2.940092 37 H 4.822888 2.753561 2.729236 4.584729 2.161154 38 H 6.859491 5.077095 4.648591 2.675416 3.403665 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778712 4.023044 2.686533 4.593559 2.150958 41 H 4.904090 7.143398 6.283382 9.740147 6.905391 42 H 7.650930 10.059246 9.629155 13.898190 10.611103 43 H 6.517832 8.773338 8.654938 13.585795 9.854573 44 H 3.356172 5.095554 4.951180 9.787944 6.059471 45 H 2.579615 3.931017 3.509185 8.029998 4.423501 46 H 2.771805 4.805715 4.202327 8.590451 5.102794 47 H 2.697411 4.501035 4.416712 9.468526 5.611707 48 H 3.440360 5.716466 5.412469 10.249627 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407630 1.399698 0.000000 24 C 2.789278 2.426751 1.399154 0.000000 25 C 2.414423 2.789180 2.407554 1.386117 0.000000 26 C 8.005842 9.042388 8.997996 7.904700 6.702549 27 C 8.678810 9.581041 9.337510 8.131710 7.056579 28 C 10.062007 10.964334 10.698003 9.472048 8.421341 29 C 10.818298 11.820314 11.680845 10.510342 9.378129 30 C 10.293828 11.396398 11.419525 10.343122 9.121270 31 C 8.937355 10.064370 10.147693 9.121935 7.867670 32 H 7.958693 8.392449 8.116683 7.367725 6.879307 33 H 9.047100 10.005586 10.068130 9.183543 8.136005 34 H 5.091483 5.978193 5.818180 4.709131 3.526666 35 H 6.793395 8.061475 8.385694 7.534676 6.162439 36 H 2.942649 4.262002 5.272421 5.281556 4.281346 37 H 1.084394 2.133391 3.385683 3.873436 3.402008 38 H 2.146829 1.083860 2.157616 3.408537 3.873015 39 H 3.873252 3.408645 2.157055 1.083982 2.147629 40 H 3.395719 3.872732 3.390732 2.142424 1.083569 41 H 8.238917 9.026217 8.650753 7.392213 6.418926 42 H 11.896294 12.887162 12.719681 11.529528 10.419246 43 H 11.021494 12.176239 12.282712 11.252636 9.998041 44 H 6.996784 8.149143 8.469500 7.717629 6.493461 45 H 5.341802 6.429224 6.724741 6.024407 4.851697 46 H 6.461534 7.448694 7.319066 6.159418 4.927932 47 H 6.817030 7.974627 8.117522 7.145062 5.828680 48 H 7.844086 8.946224 8.938037 7.824651 6.542576 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394884 2.378959 2.720485 2.394076 1.384315 32 H 5.559285 5.492124 6.269314 7.036627 7.090203 33 H 3.050247 3.544582 3.919368 3.900429 3.445976 34 H 3.196753 3.609172 4.993503 5.876992 5.634911 35 H 2.758512 4.040221 4.998753 5.055827 4.099579 36 H 7.296784 8.316053 9.604898 10.031248 9.209542 37 H 8.304569 9.118255 10.487086 11.129009 10.480208 38 H 10.013712 10.597181 11.981359 12.807215 12.337581 39 H 8.131727 8.174291 9.461560 10.592647 10.567056 40 H 5.898139 6.137376 7.480393 8.486065 8.320218 41 H 2.146050 1.081634 2.145981 3.402898 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162212 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752838 3.993127 4.928720 4.988014 4.059299 45 H 3.461363 4.469106 5.690040 6.121692 5.431064 46 H 3.332405 3.678438 4.770606 5.476008 5.248151 47 H 4.010129 4.742991 5.666660 5.989805 5.425313 48 H 2.668726 3.205914 3.956623 4.270776 3.875372 31 32 33 34 35 31 C 0.000000 32 H 6.399197 0.000000 33 H 2.983727 4.162759 0.000000 34 H 4.434739 5.026406 4.940754 0.000000 35 H 2.823931 7.125601 4.717513 3.490623 0.000000 36 H 7.846064 8.836481 8.537617 5.235108 5.212420 37 H 9.101559 8.416423 9.218586 5.621958 6.806316 38 H 10.990907 9.138966 10.837238 6.998913 8.928231 39 H 9.422354 7.415584 9.463888 4.995823 8.072151 40 H 7.124642 6.526243 7.563952 2.752168 5.623867 41 H 3.367026 5.154301 4.127842 3.169641 4.522703 42 H 3.386796 7.794956 4.662423 6.930416 6.063100 43 H 2.135612 7.882722 3.961439 6.556476 4.572279 44 H 2.821876 5.161065 2.695805 3.633815 2.562418 45 H 4.113932 4.605651 3.796533 2.540027 3.070383 46 H 4.258860 7.390183 6.180649 2.647525 3.061408 47 H 4.432517 8.586675 6.758123 3.888596 2.512404 48 H 3.076566 7.833232 5.640879 3.742585 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726893 2.457341 0.000000 39 H 6.291910 4.957377 4.303543 0.000000 40 H 4.747535 4.298139 4.956575 2.472074 0.000000 41 H 8.219134 8.789864 10.064668 7.332309 5.455026 42 H 11.095172 12.212078 13.878572 11.571058 9.507475 43 H 9.719630 11.124187 13.085661 11.528956 9.238499 44 H 5.985623 7.000162 8.945316 8.242345 6.075975 45 H 4.836514 5.447514 7.241210 6.598954 4.561456 46 H 5.816575 6.899023 8.475620 6.380668 4.040605 47 H 5.393006 7.007427 8.908427 7.556069 5.157880 48 H 6.714287 8.125813 9.936714 8.085663 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475949 5.984972 4.539084 0.000000 45 H 4.538465 7.176862 6.087659 1.771927 0.000000 46 H 3.518091 6.435859 6.082555 4.762071 4.411478 47 H 4.911904 6.909229 6.005697 4.906647 4.853111 48 H 3.563975 5.171987 4.573517 4.424024 4.756336 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729520691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304956345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000407 -0.000034 -0.000004 Rot= 1.000000 0.000000 0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3102 1624. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000685 0.000001773 0.000000960 2 9 0.000000300 0.000002173 0.000001476 3 9 -0.000001722 -0.000000597 -0.000000603 4 8 -0.000000388 -0.000000368 -0.000000924 5 7 0.000001084 -0.000000592 0.000000530 6 7 0.000001803 -0.000001537 -0.000000050 7 7 0.000002317 -0.000000781 -0.000000203 8 7 -0.000001013 -0.000000074 0.000001378 9 7 -0.000000008 -0.000003180 -0.000002149 10 6 0.000001189 -0.000001458 -0.000001569 11 6 0.000002827 -0.000000637 0.000000434 12 6 0.000001190 0.000000000 0.000000230 13 6 -0.000000758 0.000001425 -0.000000004 14 6 -0.000000343 0.000000818 0.000000309 15 6 -0.000001539 0.000001845 0.000000697 16 6 -0.000000606 0.000001320 0.000000638 17 6 0.000001052 0.000001801 0.000000802 18 6 0.000000162 0.000000296 -0.000000185 19 6 -0.000000567 -0.000002193 -0.000001323 20 6 0.000000220 -0.000000121 -0.000000642 21 6 0.000000302 -0.000000551 -0.000000883 22 6 0.000001163 -0.000001346 -0.000000557 23 6 0.000000611 -0.000002057 -0.000000886 24 6 -0.000000806 -0.000001838 -0.000000568 25 6 -0.000001369 -0.000000601 -0.000000883 26 6 -0.000000479 -0.000000265 0.000000756 27 6 -0.000000566 -0.000000007 -0.000000260 28 6 -0.000001275 0.000000399 -0.000000242 29 6 -0.000000619 0.000000450 0.000000089 30 6 -0.000000110 0.000001281 0.000000876 31 6 -0.000000288 0.000001713 0.000000471 32 1 0.000002294 -0.000002478 -0.000001245 33 1 0.000001845 0.000000007 0.000000218 34 1 0.000000259 -0.000000542 0.000000063 35 1 -0.000000397 0.000001710 0.000001163 36 1 0.000000593 0.000001423 0.000000747 37 1 0.000000916 0.000000206 0.000000276 38 1 0.000001163 -0.000001185 -0.000000496 39 1 -0.000001050 -0.000002115 -0.000001424 40 1 -0.000001218 -0.000000985 -0.000000661 41 1 -0.000000987 -0.000000853 -0.000000433 42 1 -0.000001018 0.000000751 0.000000461 43 1 -0.000000091 0.000001921 0.000001264 44 1 0.000001428 0.000000941 0.000000471 45 1 0.000001369 0.000000387 0.000000581 46 1 -0.000002024 0.000000645 -0.000000172 47 1 -0.000002256 0.000001606 0.000000753 48 1 -0.000001905 0.000001470 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001250 RMS 0.000000281 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 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= -9.92D-09 DEPred=-9.83D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00014 0.00203 0.00300 0.00459 0.00659 Eigenvalues --- 0.00774 0.00804 0.01090 0.01419 0.01545 Eigenvalues --- 0.01629 0.01701 0.01819 0.01830 0.01899 Eigenvalues --- 0.01993 0.02052 0.02115 0.02135 0.02168 Eigenvalues --- 0.02199 0.02219 0.02280 0.02307 0.02329 Eigenvalues --- 0.02433 0.02451 0.02596 0.02651 0.02863 Eigenvalues --- 0.03148 0.03555 0.03678 0.04195 0.04372 Eigenvalues --- 0.04906 0.05106 0.05169 0.05405 0.05476 Eigenvalues --- 0.05707 0.05765 0.06427 0.06561 0.06969 Eigenvalues --- 0.07436 0.08097 0.08603 0.08833 0.10779 Eigenvalues --- 0.11380 0.12427 0.12714 0.13222 0.13939 Eigenvalues --- 0.14263 0.14507 0.14838 0.15063 0.15162 Eigenvalues --- 0.15599 0.15759 0.15897 0.16156 0.16194 Eigenvalues --- 0.17611 0.18007 0.19225 0.19269 0.19891 Eigenvalues --- 0.20071 0.20902 0.21516 0.21736 0.22071 Eigenvalues --- 0.22461 0.22678 0.22867 0.23536 0.23847 Eigenvalues --- 0.24267 0.24344 0.25339 0.26059 0.26882 Eigenvalues --- 0.27617 0.28505 0.29175 0.29747 0.29998 Eigenvalues --- 0.30887 0.31157 0.33191 0.33609 0.33797 Eigenvalues --- 0.34386 0.34428 0.34714 0.34793 0.35163 Eigenvalues --- 0.35449 0.35475 0.35530 0.35643 0.35676 Eigenvalues --- 0.35778 0.36102 0.36228 0.36364 0.37017 Eigenvalues --- 0.37490 0.37596 0.38199 0.38694 0.40737 Eigenvalues --- 0.41311 0.41863 0.42696 0.42979 0.43374 Eigenvalues --- 0.45071 0.46049 0.46342 0.46684 0.47414 Eigenvalues --- 0.48231 0.48649 0.49009 0.49906 0.50539 Eigenvalues --- 0.50772 0.52014 0.52425 0.53834 0.58941 Eigenvalues --- 0.59943 0.66493 1.26225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-3.81860852D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.90261 0.00468 0.05160 0.04561 -0.00450 Iteration 1 RMS(Cart)= 0.00007056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00001 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00001 0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00001 0.00001 1.90811 A26 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 -0.00001 -0.00001 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14645 0.00000 0.00000 0.00001 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0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.977725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927959 6.677500 2 9 0 -2.006634 10.812428 2.835597 3 9 0 2.412523 9.468871 0.000300 4 8 0 1.073012 8.393433 4.471713 5 7 0 1.117115 11.170119 5.084202 6 7 0 2.152185 10.907042 5.913847 7 7 0 2.698782 12.551913 4.461662 8 7 0 -0.511451 7.358165 6.486311 9 7 0 3.789801 4.281403 11.978310 10 6 0 3.071469 11.760204 5.502032 11 6 0 1.463139 12.146081 4.227167 12 6 0 -0.104860 10.396258 5.145467 13 6 0 -0.064416 9.169076 4.193674 14 6 0 -1.365198 8.319604 4.372346 15 6 0 -1.373862 7.104406 3.433712 16 6 0 -1.499457 7.859456 5.800538 17 6 0 -2.209263 7.235777 8.040709 18 6 0 -0.890987 7.007068 7.765420 19 6 0 2.997794 4.743803 11.268235 20 6 0 0.109621 6.428791 8.681411 21 6 0 -0.108420 6.398218 10.064252 22 6 0 0.832797 5.843277 10.916333 23 6 0 2.017438 5.315797 10.389502 24 6 0 2.251171 5.348561 9.010399 25 6 0 1.300482 5.902330 8.167276 26 6 0 0.062714 9.652302 2.751570 27 6 0 1.188260 9.325197 1.997454 28 6 0 1.313660 9.799280 0.701851 29 6 0 0.353458 10.599871 0.105913 30 6 0 -0.775104 10.932347 0.846863 31 6 0 -0.898899 10.457677 2.141346 32 1 0 4.042796 11.817671 5.972605 33 1 0 0.793102 12.525564 3.469226 34 1 0 0.904164 7.946067 5.320602 35 1 0 -2.219733 8.957257 4.136002 36 1 0 -2.757786 7.022220 8.945939 37 1 0 -1.011560 6.825343 10.485928 38 1 0 0.658219 5.825089 11.985886 39 1 0 3.169826 4.940002 8.605223 40 1 0 1.475255 5.923987 7.098115 41 1 0 1.961466 8.705096 2.430536 42 1 0 0.486023 10.953287 -0.909351 43 1 0 -1.558345 11.555635 0.432416 44 1 0 -0.946341 11.045133 4.901010 45 1 0 -0.210001 10.061610 6.177810 46 1 0 -0.494810 6.482320 3.614885 47 1 0 -2.270575 6.503204 3.600078 48 1 0 -1.365058 7.426809 2.390139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904392 0.000000 3 F 8.727986 5.419686 0.000000 4 O 4.649045 4.244130 4.790030 0.000000 5 N 5.471949 3.865485 5.515286 2.843778 0.000000 6 N 5.994145 5.174974 6.091481 3.092345 1.352365 7 N 7.660670 5.273597 5.430547 4.464995 2.190566 8 N 2.553173 5.243589 7.421121 2.764219 4.375971 9 N 9.348833 12.642870 13.125526 8.979907 10.105760 10 C 7.269396 5.813371 5.996121 4.048522 2.083814 11 C 6.607024 3.969184 5.092659 3.780789 1.344152 12 C 4.096372 3.020835 5.802585 2.419221 1.447700 13 C 4.035548 2.883954 4.879496 1.404518 2.488620 14 C 2.848940 2.997868 5.891245 2.441351 3.846304 15 C 3.717742 3.808881 5.631672 2.954020 5.045702 16 C 1.733222 4.215229 7.178896 2.944232 4.280196 17 C 1.717994 6.318757 9.539171 4.985100 5.940098 18 C 2.539597 6.326816 8.790377 4.077721 5.343444 19 C 8.191572 11.531779 12.232546 7.950931 9.114646 20 C 3.986059 7.607126 9.481937 4.744418 6.036154 21 C 4.704285 8.679973 10.819759 6.054185 7.005275 22 C 6.078601 9.902178 11.610350 6.934992 7.903786 23 C 6.760592 10.171902 11.195518 6.736765 7.951722 24 C 6.292516 9.279598 9.908828 5.590972 7.112780 25 C 4.975494 7.966988 8.980888 4.462569 6.106437 26 C 5.265256 2.373848 3.622807 2.358887 2.976021 27 C 6.429387 3.622387 2.346930 2.646399 3.596778 28 C 7.599769 4.074763 1.344932 4.030655 4.595958 29 C 7.843649 3.614746 2.351608 4.944323 5.068699 30 C 6.923958 2.342244 3.608240 4.795953 4.646727 31 C 5.600081 1.354588 4.065382 3.685126 3.637621 32 H 8.070157 6.888174 6.621410 4.774693 3.125411 33 H 6.764956 3.342879 4.898912 4.261201 2.133157 34 H 4.126552 4.781634 5.735825 0.974299 3.239714 35 H 2.848933 2.275549 6.230856 3.357495 4.114656 36 H 2.453864 7.229537 10.618034 6.047639 6.865344 37 H 4.432325 8.684158 11.342882 6.555542 7.251688 38 H 6.777280 10.756523 12.649466 7.951807 8.741463 39 H 7.114978 9.724696 9.753402 5.780027 7.444835 40 H 4.914980 7.361350 7.988970 3.627389 5.630809 41 H 6.571618 4.511180 2.587054 2.247863 3.719034 42 H 8.877818 4.500868 2.596605 5.987759 6.030586 43 H 7.363355 2.555112 4.506562 5.765370 5.380132 44 H 4.130496 2.333303 6.146830 3.360594 2.075339 45 H 3.542112 3.868075 6.737254 2.709188 2.045973 46 H 4.208304 4.652176 5.517000 2.616214 5.170363 47 H 3.467301 4.384462 6.609461 3.938564 5.954759 48 H 4.613286 3.474546 4.914414 3.348358 5.237511 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.474059 6.432714 0.000000 9 N 9.130093 11.229054 7.624257 0.000000 10 C 1.320060 1.359436 5.760561 9.919206 0.000000 11 C 2.203382 1.321552 5.650387 11.284801 2.088278 12 C 2.438352 3.602061 3.345622 9.962308 3.475133 13 C 3.300431 4.376147 2.955575 9.967191 4.273116 14 C 4.630664 5.868250 2.474287 10.036522 5.726948 15 C 5.748402 6.878840 3.182217 10.375110 6.761314 16 C 4.757638 6.437154 1.302971 8.885020 6.016503 17 C 6.084732 8.072160 2.305145 7.760271 7.402800 18 C 5.281953 7.385564 1.379651 6.862031 6.589104 19 C 8.207926 10.362694 6.482013 1.159868 9.082093 20 C 5.646788 7.874177 2.463318 5.387443 6.877860 21 C 6.531899 8.782788 3.726338 4.831216 7.725053 22 C 7.239293 9.494760 4.871035 3.508720 8.326844 23 C 7.163216 9.378960 5.079513 2.595294 8.156515 24 C 6.363579 8.531098 4.247542 3.509231 7.354638 25 C 5.554322 7.739753 2.868485 4.831986 6.674924 26 C 3.992526 4.275630 4.420523 11.307983 4.589216 27 C 4.332380 4.331938 5.187299 11.481523 4.664526 28 C 5.393994 4.861248 6.538353 12.795967 5.475112 29 C 6.087846 5.318229 7.208759 13.881113 6.152402 30 C 5.851837 5.268553 6.681891 13.747092 6.095250 31 C 4.872660 4.765816 5.351244 12.525819 5.362333 32 H 2.099311 2.151380 6.394705 9.639908 1.080842 33 H 3.231546 2.148776 6.124268 12.220920 3.147860 34 H 3.267549 5.017195 1.925739 8.129068 4.390646 35 H 5.106473 6.100770 3.316516 10.930687 6.141610 36 H 6.956526 8.969971 3.347932 7.718695 8.263729 37 H 6.897353 9.102308 4.065827 5.634883 8.115614 38 H 8.057782 10.296990 5.827845 3.491394 9.115357 39 H 6.624550 8.679410 4.887648 3.492254 7.493639 40 H 5.166388 7.237216 2.525505 5.645485 6.257540 41 H 4.125336 4.412155 4.937495 10.680442 4.472123 42 H 7.023836 6.024922 8.283458 14.883575 6.959991 43 H 6.650925 5.945630 7.440725 14.656903 6.868627 44 H 3.262786 3.968669 4.036835 10.875075 4.124967 45 H 2.522767 4.196163 2.737637 9.113452 3.756320 46 H 5.645350 6.910572 3.002078 9.651363 6.643472 47 H 6.656435 7.875513 3.486520 10.576357 7.732458 48 H 6.074499 6.860954 4.184732 11.331336 6.938657 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346208 1.553551 0.000000 14 C 4.760515 2.549247 1.563829 0.000000 15 C 5.839232 3.921321 2.560284 1.535517 0.000000 16 C 5.443127 2.968061 2.521202 1.506484 2.487516 17 C 7.220853 4.774890 4.810165 3.917143 4.683969 18 C 6.668628 4.355314 4.256157 3.668866 4.359625 19 C 10.330805 8.891851 8.888734 8.909284 9.277046 20 C 7.372904 5.318806 5.261106 4.931360 5.495045 21 C 8.341420 6.338674 6.491786 6.137509 6.787054 22 C 9.212362 7.410245 7.553812 7.333972 7.902493 23 C 9.215986 7.603627 7.587500 7.528031 7.942484 24 C 8.349046 6.779958 6.569560 6.589140 6.879193 25 C 7.384805 5.594793 5.322038 5.229776 5.568099 26 C 3.218308 2.512428 1.526216 2.538097 3.003472 27 C 3.606184 3.567817 2.533171 3.629254 3.682285 28 C 4.237649 4.702585 3.806452 4.778939 4.684890 29 C 4.539481 5.064446 4.351043 5.133795 5.126028 30 C 4.231943 4.383448 3.849071 4.427603 4.658695 31 C 3.574994 3.107895 2.562988 3.125085 3.624945 32 H 3.131938 4.461796 5.200850 6.636543 7.615841 33 H 1.080477 2.854831 3.539233 4.812898 5.838317 34 H 4.375862 2.655605 1.924543 2.487715 3.075410 35 H 4.872418 2.749988 2.166469 1.092104 2.154476 36 H 8.144752 5.732865 5.869179 4.953813 5.683894 37 H 8.579422 6.487994 6.781049 6.303472 7.067028 38 H 10.039948 8.262518 8.510171 8.263341 8.882887 39 H 8.602774 7.243218 6.914271 7.064375 7.216250 40 H 6.852513 5.129406 4.619195 4.608359 4.789437 41 H 3.913642 3.807963 2.725459 3.871166 3.833143 42 H 5.362959 6.109029 5.433899 6.185437 6.093871 43 H 4.886525 5.066520 4.698357 5.102182 5.371710 44 H 2.733450 1.090361 2.190367 2.807746 4.226709 45 H 3.308991 1.090310 2.180506 2.762022 4.198774 46 H 6.023839 4.220622 2.781886 2.169547 1.092038 47 H 6.795286 4.715338 3.510892 2.171500 1.092343 48 H 5.800422 4.242353 2.824872 2.173988 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734874 6.613646 5.702167 0.000000 20 C 3.596577 2.537509 1.474674 4.227575 0.000000 21 C 4.716934 3.034761 2.503546 3.719574 1.400259 22 C 5.972918 4.411621 3.775459 2.453547 2.420885 23 C 6.316434 5.202707 4.266748 1.435426 2.792149 24 C 5.538503 4.939368 3.764808 2.453773 2.421026 25 C 4.155894 3.756649 2.486860 3.720081 1.399874 26 C 3.866637 6.243113 5.748522 10.258736 6.749537 27 C 4.882179 7.240840 6.554878 10.498142 7.363961 28 C 6.137846 8.534716 7.908915 11.833962 8.745473 29 C 6.585736 8.991421 8.551311 12.879576 9.539210 30 C 5.874202 8.214187 7.955355 12.694009 9.079918 31 C 4.527815 6.848370 6.598255 11.451318 7.747354 32 H 6.812756 8.022409 7.120274 8.898052 7.200522 33 H 5.697667 7.608843 7.193555 11.235702 8.050134 34 H 2.452597 4.194868 3.175126 7.071925 3.772064 35 H 2.120058 4.267357 4.329143 9.790023 5.699104 36 H 3.489686 1.079781 2.208799 6.611426 2.940095 37 H 4.822895 2.753552 2.729236 4.584729 2.161153 38 H 6.859500 5.077097 4.648596 2.675410 3.403670 39 H 6.179941 5.875701 4.633383 2.675766 3.403990 40 H 3.778711 4.023053 2.686534 4.593567 2.150956 41 H 4.904080 7.143383 6.283373 9.740162 6.905385 42 H 7.650917 10.059225 9.629146 13.898212 10.611101 43 H 6.517818 8.773311 8.654928 13.585818 9.854572 44 H 3.356132 5.095475 4.951149 9.787978 6.059464 45 H 2.579635 3.931002 3.509199 8.030035 4.423523 46 H 2.771803 4.805722 4.202292 8.590372 5.102734 47 H 2.697418 4.501070 4.416697 9.468466 5.611669 48 H 3.440358 5.716477 5.412446 10.249566 6.538412 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399700 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789180 2.407558 1.386119 0.000000 26 C 8.005853 9.042403 8.998013 7.904712 6.702555 27 C 8.678815 9.581050 9.337521 8.131717 7.056580 28 C 10.062013 10.964344 10.698014 9.472054 8.421340 29 C 10.818306 11.820326 11.680859 10.510349 9.378130 30 C 10.293837 11.396412 11.419540 10.343130 9.121271 31 C 8.937366 10.064385 10.147711 9.121946 7.867675 32 H 7.958935 8.392730 8.116983 7.368004 6.879544 33 H 9.047181 10.005694 10.068264 9.183677 8.136113 34 H 5.091501 5.978212 5.818200 4.709147 3.526682 35 H 6.793415 8.061495 8.385709 7.534682 6.162441 36 H 2.942642 4.262000 5.272430 5.281567 4.281356 37 H 1.084393 2.133391 3.385684 3.873434 3.402005 38 H 2.146832 1.083860 2.157614 3.408533 3.873015 39 H 3.873249 3.408642 2.157052 1.083981 2.147631 40 H 3.395717 3.872732 3.390735 2.142426 1.083568 41 H 8.238916 9.026220 8.650758 7.392216 6.418924 42 H 11.896302 12.887174 12.719694 11.529534 10.419246 43 H 11.021503 12.176252 12.282727 11.252643 9.998041 44 H 6.996785 8.149156 8.469523 7.717648 6.493468 45 H 5.341835 6.429258 6.724773 6.024430 4.851716 46 H 6.461479 7.448628 7.318989 6.159334 4.927852 47 H 6.817000 7.974585 8.117467 7.144996 5.828619 48 H 7.844052 8.946179 8.937978 7.824581 6.542511 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825229 2.428912 1.384945 0.000000 30 C 2.443023 2.785963 2.380715 1.390396 0.000000 31 C 1.394884 2.378960 2.720487 2.394077 1.384314 32 H 5.559222 5.492051 6.269205 7.036499 7.090078 33 H 3.050267 3.544659 3.919435 3.900443 3.445926 34 H 3.196749 3.609158 4.993491 5.876983 5.634905 35 H 2.758497 4.040197 4.998726 5.055799 4.099557 36 H 7.296764 8.316035 9.604881 10.031226 9.209515 37 H 8.304581 9.118261 10.487093 11.129018 10.480218 38 H 10.013730 10.597192 11.981371 12.807231 12.337599 39 H 8.131739 8.174298 9.461566 10.592653 10.567063 40 H 5.898141 6.137373 7.480388 8.486059 8.320213 41 H 2.146048 1.081635 2.145984 3.402901 3.867491 42 H 3.908208 3.404898 2.147717 1.083161 2.162213 43 H 3.410130 3.868855 3.377246 2.162194 1.083384 44 H 2.752864 3.993162 4.928762 4.988055 4.059329 45 H 3.461362 4.469095 5.690034 6.121694 5.431070 46 H 3.332406 3.678418 4.770593 5.476008 5.248166 47 H 4.010115 4.742952 5.666619 5.989776 5.425305 48 H 2.668705 3.205856 3.956573 4.270750 3.875377 31 32 33 34 35 31 C 0.000000 32 H 6.399100 0.000000 33 H 2.983671 4.162755 0.000000 34 H 4.434737 5.026474 4.940822 0.000000 35 H 2.823918 7.125612 4.717476 3.490633 0.000000 36 H 7.846039 8.836571 8.537564 5.235117 5.212425 37 H 9.101571 8.416646 9.218645 5.621976 6.806343 38 H 10.990926 9.139253 10.837345 6.998932 8.928257 39 H 9.422365 7.415866 9.464038 4.995837 8.072151 40 H 7.124641 6.526449 7.564058 2.752182 5.623859 41 H 3.367026 5.154252 4.127945 3.169620 4.522679 42 H 3.386796 7.794813 4.662434 6.930406 6.063071 43 H 2.135609 7.882585 3.961349 6.556470 4.572259 44 H 2.821897 5.161068 2.695801 3.633818 2.562418 45 H 4.113938 4.605664 3.796539 2.540018 3.070440 46 H 4.258881 7.390174 6.180673 2.647480 3.061411 47 H 4.432521 8.586681 6.758110 3.888576 2.512405 48 H 3.076583 7.833174 5.640867 3.742540 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726890 2.457345 0.000000 39 H 6.291924 4.957374 4.303537 0.000000 40 H 4.747548 4.298136 4.956575 2.472078 0.000000 41 H 8.219118 8.789863 10.064671 7.332313 5.455022 42 H 11.095149 12.212087 13.878588 11.571063 9.507468 43 H 9.719599 11.124197 13.085679 11.528963 9.238493 44 H 5.985534 7.000156 8.945330 8.242369 6.075980 45 H 4.836491 5.447551 7.241248 6.598972 4.561466 46 H 5.816588 6.898980 8.475558 6.380578 4.040518 47 H 5.393050 7.007413 8.908392 7.555994 5.157810 48 H 6.714306 8.125794 9.936675 8.085583 5.700078 41 42 43 44 45 41 H 0.000000 42 H 4.287907 0.000000 43 H 4.950468 2.518452 0.000000 44 H 4.475976 5.985014 4.539108 0.000000 45 H 4.538442 7.176864 6.087668 1.771928 0.000000 46 H 3.518054 6.435860 6.082577 4.762064 4.411464 47 H 4.911855 6.909198 6.005699 4.906642 4.853135 48 H 3.563904 5.171962 4.573538 4.424033 4.756341 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774653 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): 0.2319010 0.0729710 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4713842398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4289277257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000110 0.000018 -0.000008 Rot= 1.000000 0.000000 -0.000001 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 7.11D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3660 3555. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2953 902. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000001657 0.000002706 2 9 0.000000127 0.000002451 0.000000523 3 9 -0.000001552 -0.000000684 -0.000001035 4 8 -0.000001029 0.000000167 0.000000135 5 7 0.000002774 0.000000240 -0.000001572 6 7 0.000001410 -0.000001027 0.000000297 7 7 0.000000807 -0.000000520 -0.000001293 8 7 0.000001309 0.000000768 0.000000381 9 7 -0.000000929 -0.000002516 -0.000002338 10 6 0.000002069 -0.000003755 -0.000000609 11 6 0.000001454 -0.000000435 0.000000821 12 6 0.000001587 0.000000325 -0.000000508 13 6 0.000000097 0.000000057 -0.000000117 14 6 -0.000000554 0.000000029 0.000000840 15 6 -0.000000822 0.000000502 0.000000662 16 6 0.000001553 0.000000801 -0.000000101 17 6 0.000000013 0.000000998 0.000000861 18 6 -0.000000590 0.000000750 -0.000000023 19 6 0.000000306 -0.000002487 -0.000002710 20 6 -0.000000167 -0.000000900 0.000000580 21 6 0.000001099 -0.000000377 -0.000000872 22 6 0.000002045 -0.000001376 -0.000001434 23 6 -0.000001599 -0.000001299 -0.000000085 24 6 -0.000000876 -0.000001767 -0.000001231 25 6 -0.000000590 -0.000000617 0.000000412 26 6 -0.000000135 0.000000974 0.000000984 27 6 0.000000066 0.000000531 -0.000000975 28 6 -0.000002640 0.000000707 0.000000117 29 6 -0.000000420 0.000000300 0.000001542 30 6 0.000000075 0.000001373 -0.000000054 31 6 0.000000132 0.000000752 0.000001058 32 1 0.000002727 -0.000002099 -0.000000477 33 1 0.000001952 -0.000000804 0.000000937 34 1 -0.000000481 -0.000000471 0.000000120 35 1 -0.000000318 0.000002047 0.000001218 36 1 0.000000334 0.000001629 0.000000762 37 1 0.000000617 0.000000394 0.000000615 38 1 0.000000389 -0.000001128 -0.000000409 39 1 -0.000000893 -0.000002389 -0.000001996 40 1 -0.000000777 -0.000001095 -0.000001084 41 1 -0.000001142 -0.000000861 -0.000000973 42 1 -0.000001092 0.000000804 0.000000315 43 1 -0.000000160 0.000002143 0.000000819 44 1 0.000001272 0.000000667 0.000000649 45 1 0.000001109 0.000000491 0.000001417 46 1 -0.000002872 0.000001378 0.000000198 47 1 -0.000002353 0.000001880 0.000001040 48 1 -0.000002285 0.000001791 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001715 RMS 0.000000488 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 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= 2.05D-10 DEPred=-6.98D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 2.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00228 0.00342 0.00469 0.00618 Eigenvalues --- 0.00712 0.00765 0.00945 0.01334 0.01586 Eigenvalues --- 0.01612 0.01721 0.01781 0.01852 0.01910 Eigenvalues --- 0.01968 0.02067 0.02121 0.02137 0.02166 Eigenvalues --- 0.02172 0.02213 0.02269 0.02307 0.02335 Eigenvalues --- 0.02412 0.02477 0.02627 0.02699 0.02755 Eigenvalues --- 0.03168 0.03561 0.03750 0.04195 0.04393 Eigenvalues --- 0.04898 0.05183 0.05328 0.05390 0.05557 Eigenvalues --- 0.05601 0.05760 0.06270 0.06610 0.07034 Eigenvalues --- 0.07776 0.08001 0.08512 0.08783 0.10983 Eigenvalues --- 0.11655 0.12057 0.13049 0.13617 0.13997 Eigenvalues --- 0.14176 0.14706 0.14966 0.15113 0.15433 Eigenvalues --- 0.15517 0.15783 0.15898 0.16152 0.16356 Eigenvalues --- 0.17218 0.18248 0.19108 0.19356 0.19533 Eigenvalues --- 0.19859 0.20738 0.21458 0.21609 0.22313 Eigenvalues --- 0.22403 0.22783 0.23185 0.23669 0.23834 Eigenvalues --- 0.23943 0.24360 0.25317 0.25728 0.27324 Eigenvalues --- 0.27850 0.28320 0.28810 0.30089 0.30413 Eigenvalues --- 0.30703 0.31862 0.32221 0.33546 0.34044 Eigenvalues --- 0.34323 0.34387 0.34712 0.34822 0.35387 Eigenvalues --- 0.35450 0.35491 0.35541 0.35587 0.35661 Eigenvalues --- 0.35781 0.36117 0.36346 0.36563 0.37096 Eigenvalues --- 0.37169 0.37589 0.38309 0.38866 0.39900 Eigenvalues --- 0.41124 0.41524 0.42093 0.42856 0.43355 Eigenvalues --- 0.44987 0.45978 0.46282 0.46600 0.47237 Eigenvalues --- 0.48170 0.48468 0.48821 0.49318 0.50466 Eigenvalues --- 0.50970 0.51610 0.52617 0.53799 0.58710 Eigenvalues --- 0.60020 0.65085 1.26166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-1.23415661D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22481 0.68107 0.00335 0.04484 0.04593 Iteration 1 RMS(Cart)= 0.00006062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.263063D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927863 6.677466 2 9 0 -2.006633 10.812453 2.835593 3 9 0 2.412510 9.468874 0.000288 4 8 0 1.072986 8.393390 4.471690 5 7 0 1.117138 11.170052 5.084224 6 7 0 2.152187 10.906946 5.913885 7 7 0 2.698830 12.551841 4.461746 8 7 0 -0.511455 7.358171 6.486303 9 7 0 3.789866 4.281567 11.978317 10 6 0 3.071491 11.760104 5.502106 11 6 0 1.463187 12.146030 4.227221 12 6 0 -0.104857 10.396224 5.145464 13 6 0 -0.064431 9.169049 4.193660 14 6 0 -1.365225 8.319593 4.372332 15 6 0 -1.373927 7.104408 3.433682 16 6 0 -1.499472 7.859429 5.800521 17 6 0 -2.209286 7.235698 8.040676 18 6 0 -0.890998 7.007047 7.765402 19 6 0 2.997846 4.743927 11.268232 20 6 0 0.109620 6.428802 8.681401 21 6 0 -0.108412 6.398254 10.064243 22 6 0 0.832821 5.843347 10.916328 23 6 0 2.017466 5.315879 10.389500 24 6 0 2.251191 5.348619 9.010395 25 6 0 1.300488 5.902354 8.167269 26 6 0 0.062704 9.652297 2.751562 27 6 0 1.188247 9.325187 1.997440 28 6 0 1.313656 9.799294 0.701847 29 6 0 0.353475 10.599918 0.105926 30 6 0 -0.775085 10.932397 0.846875 31 6 0 -0.898895 10.457698 2.141347 32 1 0 4.042809 11.817554 5.972702 33 1 0 0.793166 12.525530 3.469276 34 1 0 0.904149 7.946047 5.320593 35 1 0 -2.219753 8.957267 4.136011 36 1 0 -2.757812 7.022109 8.945897 37 1 0 -1.011556 6.825376 10.485916 38 1 0 0.658247 5.825177 11.985882 39 1 0 3.169851 4.940069 8.605219 40 1 0 1.475255 5.923995 7.098106 41 1 0 1.961438 8.705057 2.430507 42 1 0 0.486050 10.953354 -0.909330 43 1 0 -1.558311 11.555709 0.432436 44 1 0 -0.946319 11.045120 4.900996 45 1 0 -0.210026 10.061575 6.177806 46 1 0 -0.494880 6.482311 3.614826 47 1 0 -2.270645 6.503218 3.600065 48 1 0 -1.365149 7.426827 2.390112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649051 4.244141 4.790034 0.000000 5 N 5.471993 3.865509 5.515288 2.843765 0.000000 6 N 5.994166 5.174997 6.091505 3.092339 1.352364 7 N 7.660712 5.273635 5.430586 4.464995 2.190565 8 N 2.553177 5.243597 7.421120 2.764199 4.375908 9 N 9.348826 12.642835 13.125488 8.979865 10.105604 10 C 7.269423 5.813404 5.996164 4.048523 2.083814 11 C 6.607075 3.969220 5.092675 3.780784 1.344149 12 C 4.096424 3.020845 5.802581 2.419220 1.447699 13 C 4.035571 2.883968 4.879497 1.404516 2.488618 14 C 2.848939 2.997887 5.891256 2.441350 3.846300 15 C 3.717703 3.808888 5.631696 2.954034 5.045706 16 C 1.733227 4.215254 7.178900 2.944222 4.280181 17 C 1.717993 6.318792 9.539177 4.985100 5.940105 18 C 2.539595 6.326830 8.790378 4.077710 5.343401 19 C 8.191566 11.531749 12.232510 7.950890 9.114500 20 C 3.986055 7.607128 9.481933 4.744402 6.036077 21 C 4.704284 8.679964 10.819747 6.054165 7.005184 22 C 6.078600 9.902161 11.610330 6.934966 7.903673 23 C 6.760586 10.171883 11.195496 6.736734 7.951596 24 C 6.292508 9.279587 9.908811 5.590943 7.112663 25 C 4.975486 7.966987 8.980881 4.462546 6.106343 26 C 5.265280 2.373853 3.622808 2.358889 2.976025 27 C 6.429404 3.622391 2.346930 2.646402 3.596779 28 C 7.599789 4.074761 1.344932 4.030658 4.595958 29 C 7.843680 3.614743 2.351605 4.944326 5.068697 30 C 6.924000 2.342242 3.608236 4.795957 4.646732 31 C 5.600120 1.354589 4.065379 3.685130 3.637631 32 H 8.070176 6.888209 6.621473 4.774702 3.125413 33 H 6.765013 3.342912 4.898908 4.261186 2.133151 34 H 4.126561 4.781649 5.735834 0.974299 3.239668 35 H 2.848936 2.275572 6.230875 3.357494 4.114652 36 H 2.453862 7.229578 10.618041 6.047640 6.865361 37 H 4.432328 8.684147 11.342870 6.555524 7.251608 38 H 6.777279 10.756500 12.649444 7.951780 8.741347 39 H 7.114968 9.724684 9.753383 5.779994 7.444711 40 H 4.914970 7.361358 7.988969 3.627368 5.630727 41 H 6.571626 4.511186 2.587053 2.247869 3.719040 42 H 8.877851 4.500863 2.596601 5.987761 6.030582 43 H 7.363406 2.555109 4.506557 5.765376 5.380139 44 H 4.130578 2.333300 6.146806 3.360590 2.075339 45 H 3.542152 3.868075 6.737263 2.709205 2.045972 46 H 4.208271 4.652176 5.517006 2.616227 5.170363 47 H 3.467229 4.384476 6.609497 3.938572 5.954758 48 H 4.613247 3.474539 4.914461 3.348390 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473975 6.432649 0.000000 9 N 9.129895 11.228831 7.624243 0.000000 10 C 1.320060 1.359438 5.760482 9.918967 0.000000 11 C 2.203380 1.321552 5.650332 11.284623 2.088279 12 C 2.438351 3.602058 3.345584 9.962217 3.475133 13 C 3.300433 4.376159 2.955558 9.967145 4.273125 14 C 4.630655 5.868259 2.474293 10.036514 5.726949 15 C 5.748407 6.878866 3.182255 10.375162 6.761333 16 C 4.757608 6.437142 1.302971 8.885008 6.016479 17 C 6.084715 8.072158 2.305148 7.760267 7.402783 18 C 5.281885 7.385510 1.379651 6.862025 6.589035 19 C 8.207739 10.362490 6.482000 1.159868 9.081871 20 C 5.646681 7.874078 2.463314 5.387437 6.877745 21 C 6.531775 8.782666 3.726330 4.831213 7.724915 22 C 7.239143 9.494604 4.871026 3.508717 8.326671 23 C 7.163052 9.378789 5.079503 2.595293 8.156324 24 C 6.363425 8.530944 4.247535 3.509228 7.354463 25 C 5.554194 7.739634 2.868481 4.831982 6.674787 26 C 3.992540 4.275658 4.420516 11.307939 4.589242 27 C 4.332399 4.331970 5.187295 11.481483 4.664559 28 C 5.394012 4.861282 6.538352 12.795926 5.475148 29 C 6.087858 5.318258 7.208761 13.881067 6.152430 30 C 5.851851 5.268584 6.681896 13.747048 6.095278 31 C 4.872676 4.765849 5.351245 12.525776 5.362362 32 H 2.099313 2.151382 6.394622 9.639631 1.080843 33 H 3.231541 2.148777 6.124221 12.220757 3.147862 34 H 3.267495 5.017155 1.925724 8.129026 4.390598 35 H 5.106461 6.100781 3.316513 10.930666 6.141610 36 H 6.956519 8.969978 3.347934 7.718694 8.263720 37 H 6.897243 9.102197 4.065818 5.634881 8.115490 38 H 8.057629 10.296826 5.827834 3.491394 9.115178 39 H 6.624390 8.679246 4.887642 3.492253 7.493455 40 H 5.166278 7.237118 2.525507 5.645481 6.257424 41 H 4.125363 4.412191 4.937488 10.680407 4.472164 42 H 7.023847 6.024949 8.283462 14.883528 6.960018 43 H 6.650938 5.945660 7.440735 14.656859 6.868653 44 H 3.262786 3.968660 4.036817 10.874997 4.124964 45 H 2.522768 4.196156 2.737594 9.113373 3.756317 46 H 5.645355 6.910590 3.002130 9.651440 6.643487 47 H 6.656428 7.875533 3.486554 10.576418 7.732465 48 H 6.074526 6.861004 4.184768 11.331395 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346216 1.553552 0.000000 14 C 4.760524 2.549245 1.563830 0.000000 15 C 5.839253 3.921324 2.560290 1.535518 0.000000 16 C 5.443122 2.968060 2.521200 1.506484 2.487517 17 C 7.220863 4.774913 4.810175 3.917143 4.683957 18 C 6.668588 4.355297 4.256150 3.668868 4.359644 19 C 10.330641 8.891767 8.888691 8.909277 9.277093 20 C 7.372826 5.318767 5.261090 4.931362 5.495081 21 C 8.341323 6.338624 6.491762 6.137505 6.787084 22 C 9.212237 7.410181 7.553782 7.333967 7.902531 23 C 9.215849 7.603556 7.587466 7.528028 7.942530 24 C 8.348922 6.779894 6.569530 6.589141 6.879244 25 C 7.384709 5.594744 5.322017 5.229781 5.568148 26 C 3.218327 2.512424 1.526217 2.538105 3.003486 27 C 3.606199 3.567814 2.533173 3.629263 3.682307 28 C 4.237664 4.702578 3.806454 4.778952 4.684916 29 C 4.539494 5.064436 4.351046 5.133813 5.126058 30 C 4.231963 4.383442 3.849077 4.427625 4.658721 31 C 3.575020 3.107893 2.562994 3.125101 3.624961 32 H 3.131940 4.461797 5.200864 6.636546 7.615864 33 H 1.080476 2.854820 3.539232 4.812906 5.838332 34 H 4.375825 2.655585 1.924542 2.487728 3.075454 35 H 4.872430 2.749977 2.166469 1.092105 2.154477 36 H 8.144772 5.732897 5.869192 4.953812 5.683874 37 H 8.579334 6.487948 6.781027 6.303465 7.067048 38 H 10.039817 8.262452 8.510139 8.263334 8.882921 39 H 8.602642 7.243151 6.914240 7.064377 7.216307 40 H 6.852434 5.129366 4.619179 4.608368 4.789490 41 H 3.913660 3.807968 2.725462 3.871170 3.833158 42 H 5.362969 6.109018 5.433901 6.185457 6.093903 43 H 4.886545 5.066515 4.698365 5.102207 5.371737 44 H 2.733440 1.090361 2.190363 2.807750 4.226708 45 H 3.308984 1.090311 2.180513 2.762014 4.198776 46 H 6.023850 4.220626 2.781887 2.169544 1.092036 47 H 6.795304 4.715335 3.510896 2.171498 1.092344 48 H 5.800460 4.242360 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734862 6.613643 5.702161 0.000000 20 C 3.596574 2.537506 1.474673 4.227570 0.000000 21 C 4.716927 3.034766 2.503545 3.719574 1.400258 22 C 5.972910 4.411624 3.775458 2.453548 2.420883 23 C 6.316425 5.202703 4.266744 1.435425 2.792145 24 C 5.538495 4.939360 3.764803 2.453768 2.421024 25 C 4.155888 3.756640 2.486856 3.720075 1.399873 26 C 3.866642 6.243126 5.748521 10.258695 6.749527 27 C 4.882182 7.240849 6.554878 10.498104 7.363954 28 C 6.137853 8.534726 7.908916 11.833923 8.745468 29 C 6.585750 8.991439 8.551316 12.879535 9.539206 30 C 5.874222 8.214213 7.955365 12.693970 9.079916 31 C 4.527831 6.848393 6.598261 11.451280 7.747349 32 H 6.812729 8.022382 7.120197 8.897796 7.200393 33 H 5.697665 7.608859 7.193522 11.235554 8.050066 34 H 2.452596 4.194869 3.175117 7.071885 3.772047 35 H 2.120058 4.267354 4.329137 9.790003 5.699095 36 H 3.489687 1.079781 2.208798 6.611426 2.940092 37 H 4.822888 2.753565 2.729237 4.584731 2.161153 38 H 6.859492 5.077102 4.648594 2.675416 3.403667 39 H 6.179933 5.875690 4.633377 2.675761 3.403989 40 H 3.778708 4.023040 2.686529 4.593560 2.150956 41 H 4.904078 7.143386 6.283370 9.740128 6.905378 42 H 7.650933 10.059245 9.629153 13.898170 10.611098 43 H 6.517844 8.773345 8.654942 13.585780 9.854573 44 H 3.356151 5.095524 4.951153 9.787909 6.059444 45 H 2.579625 3.931019 3.509178 8.029961 4.423483 46 H 2.771808 4.805718 4.202325 8.590445 5.102790 47 H 2.697410 4.501035 4.416706 9.468521 5.611700 48 H 3.440359 5.716464 5.412465 10.249619 6.538449 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005834 9.042377 8.997984 7.904689 6.702541 27 C 8.678800 9.581028 9.337496 8.131696 7.056570 28 C 10.061998 10.964321 10.697989 9.472035 8.421332 29 C 10.818290 11.820302 11.680832 10.510330 9.378123 30 C 10.293822 11.396389 11.419514 10.343113 9.121266 31 C 8.937350 10.064361 10.147684 9.121927 7.867667 32 H 7.958778 8.392532 8.116766 7.367808 6.879392 33 H 9.047095 10.005584 10.068141 9.183566 8.136028 34 H 5.091479 5.978184 5.818167 4.709118 3.526659 35 H 6.793396 8.061476 8.385693 7.534673 6.162436 36 H 2.942654 4.262009 5.272428 5.281557 4.281344 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238905 9.026202 8.650736 7.392196 6.418913 42 H 11.896286 12.887149 12.719667 11.529515 10.419240 43 H 11.021490 12.176230 12.282703 11.252629 9.998039 44 H 6.996753 8.149110 8.469468 7.717600 6.493436 45 H 5.341782 6.429197 6.724710 6.024376 4.851673 46 H 6.461532 7.448690 7.319061 6.159409 4.927923 47 H 6.817027 7.974624 8.117517 7.145051 5.828668 48 H 7.844082 8.946219 8.938031 7.824641 6.542566 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443027 2.785964 2.380713 1.390394 0.000000 31 C 1.394886 2.378960 2.720485 2.394076 1.384314 32 H 5.559255 5.492097 6.269256 7.036540 7.090114 33 H 3.050272 3.544656 3.919431 3.900441 3.445936 34 H 3.196755 3.609167 4.993500 5.876992 5.634915 35 H 2.758510 4.040213 4.998747 5.055828 4.099588 36 H 7.296779 8.316045 9.604893 10.031247 9.209545 37 H 8.304562 9.118246 10.487078 11.129001 10.480203 38 H 10.013700 10.597167 11.981345 12.807201 12.337569 39 H 8.131713 8.174275 9.461544 10.592632 10.567044 40 H 5.898134 6.137368 7.480387 8.486061 8.320217 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908210 3.404896 2.147714 1.083161 2.162211 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752844 3.993142 4.928734 4.988023 4.059302 45 H 3.461364 4.469104 5.690037 6.121689 5.431063 46 H 3.332407 3.678424 4.770600 5.476018 5.248175 47 H 4.010134 4.742979 5.666657 5.989822 5.425347 48 H 2.668731 3.205900 3.956620 4.270794 3.875407 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983688 4.162757 0.000000 34 H 4.434746 5.026430 4.940785 0.000000 35 H 2.823942 7.125613 4.717491 3.490639 0.000000 36 H 7.846066 8.836550 8.537591 5.235117 5.212422 37 H 9.101554 8.416504 9.218568 5.621956 6.806319 38 H 10.990897 9.139046 10.837227 6.998902 8.928233 39 H 9.422344 7.415659 9.463919 4.995806 8.072145 40 H 7.124642 6.526324 7.563988 2.752164 5.623863 41 H 3.367027 5.154308 4.127943 3.169630 4.522689 42 H 3.386795 7.794854 4.662430 6.930415 6.063102 43 H 2.135611 7.882618 3.961363 6.556482 4.572295 44 H 2.821875 5.161066 2.695783 3.633806 2.562414 45 H 4.113934 4.605663 3.796524 2.540012 3.070411 46 H 4.258882 7.390197 6.180675 2.647535 3.061410 47 H 4.432547 8.586691 6.758127 3.888610 2.512406 48 H 3.076599 7.833227 5.640895 3.742596 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726903 2.457344 0.000000 39 H 6.291911 4.957375 4.303540 0.000000 40 H 4.747530 4.298136 4.956574 2.472075 0.000000 41 H 8.219121 8.789853 10.064652 7.332290 5.455013 42 H 11.095171 12.212070 13.878557 11.571043 9.507472 43 H 9.719637 11.124183 13.085650 11.528946 9.238501 44 H 5.985595 7.000130 8.945280 8.242316 6.075955 45 H 4.836517 5.447499 7.241182 6.598919 4.561436 46 H 5.816576 6.899023 8.475618 6.380657 4.040592 47 H 5.393004 7.007426 8.908427 7.556056 5.157863 48 H 6.714285 8.125811 9.936710 8.085651 5.700141 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475965 5.984981 4.539082 0.000000 45 H 4.538463 7.176858 6.087658 1.771928 0.000000 46 H 3.518055 6.435872 6.082587 4.762064 4.411478 47 H 4.911872 6.909249 6.005744 4.906642 4.853123 48 H 3.563943 5.172007 4.573563 4.424025 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318996 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726202916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301638382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000108 -0.000022 0.000013 Rot= 1.000000 0.000000 0.000001 -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 9.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 0.000001929 0.000001088 2 9 0.000001235 0.000001598 0.000001136 3 9 -0.000001100 -0.000000687 -0.000000995 4 8 0.000000327 -0.000000297 -0.000000878 5 7 0.000002028 0.000000496 -0.000000001 6 7 0.000002146 -0.000001646 0.000000620 7 7 0.000001926 -0.000000593 -0.000000605 8 7 -0.000001064 0.000000682 -0.000000059 9 7 0.000000329 -0.000003315 -0.000001914 10 6 0.000001160 -0.000002613 -0.000001077 11 6 0.000002033 -0.000000675 -0.000000378 12 6 0.000000719 -0.000000285 0.000000161 13 6 -0.000000625 0.000000601 0.000000183 14 6 -0.000000627 0.000001318 0.000000970 15 6 -0.000001887 0.000001594 0.000000440 16 6 -0.000000129 0.000000862 0.000000493 17 6 -0.000000096 0.000001372 0.000000881 18 6 0.000000187 0.000000236 0.000000748 19 6 -0.000001081 -0.000002049 -0.000001569 20 6 0.000000018 -0.000000197 -0.000000203 21 6 0.000000472 -0.000000317 -0.000000119 22 6 0.000000628 -0.000001029 -0.000000384 23 6 0.000000306 -0.000001923 -0.000001548 24 6 -0.000000456 -0.000001695 -0.000001066 25 6 -0.000000439 -0.000001003 -0.000000767 26 6 -0.000000640 0.000000867 -0.000000052 27 6 -0.000001111 0.000000144 0.000000062 28 6 -0.000001156 -0.000000187 0.000000286 29 6 -0.000001024 0.000000903 -0.000000069 30 6 -0.000000431 0.000001262 0.000001078 31 6 -0.000000301 0.000000952 0.000001524 32 1 0.000002161 -0.000002447 -0.000001030 33 1 0.000001903 0.000000081 0.000000460 34 1 -0.000000821 -0.000000521 -0.000000165 35 1 0.000000052 0.000001702 0.000001126 36 1 0.000000431 0.000001471 0.000001216 37 1 0.000000981 0.000000039 0.000000354 38 1 0.000000833 -0.000001149 -0.000000559 39 1 -0.000001140 -0.000002289 -0.000001600 40 1 -0.000000988 -0.000001025 -0.000000806 41 1 -0.000001057 -0.000000557 -0.000000707 42 1 -0.000000988 0.000000803 0.000000126 43 1 -0.000000121 0.000001879 0.000001177 44 1 0.000001426 0.000001089 0.000000864 45 1 0.000001287 0.000000395 0.000000276 46 1 -0.000001986 0.000000772 0.000000045 47 1 -0.000001920 0.000001970 0.000000711 48 1 -0.000001934 0.000001483 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001151 RMS 0.000000226 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 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= -1.64D-10 DEPred=-2.26D-10 R= 7.25D-01 Trust test= 7.25D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00199 0.00265 0.00371 0.00547 0.00789 Eigenvalues --- 0.00860 0.00923 0.01166 0.01513 0.01602 Eigenvalues --- 0.01702 0.01788 0.01843 0.01896 0.01974 Eigenvalues --- 0.02013 0.02120 0.02131 0.02182 0.02188 Eigenvalues --- 0.02224 0.02235 0.02312 0.02361 0.02416 Eigenvalues --- 0.02445 0.02528 0.02617 0.02756 0.03025 Eigenvalues --- 0.03371 0.03638 0.04042 0.04406 0.04733 Eigenvalues --- 0.04937 0.05182 0.05357 0.05506 0.05601 Eigenvalues --- 0.05842 0.05889 0.06353 0.07003 0.07661 Eigenvalues --- 0.07992 0.08554 0.08764 0.09081 0.11003 Eigenvalues --- 0.11773 0.12494 0.13030 0.13729 0.13987 Eigenvalues --- 0.14601 0.14823 0.15042 0.15168 0.15507 Eigenvalues --- 0.15797 0.15855 0.15964 0.16164 0.16634 Eigenvalues --- 0.18216 0.18650 0.19201 0.19784 0.20264 Eigenvalues --- 0.20814 0.21032 0.21567 0.21954 0.22414 Eigenvalues --- 0.22706 0.22844 0.23195 0.23872 0.23976 Eigenvalues --- 0.24621 0.24747 0.25470 0.26510 0.26903 Eigenvalues --- 0.27805 0.29053 0.29330 0.29831 0.30355 Eigenvalues --- 0.31387 0.32253 0.33417 0.33554 0.34155 Eigenvalues --- 0.34405 0.34457 0.34848 0.34912 0.35385 Eigenvalues --- 0.35478 0.35544 0.35609 0.35664 0.35763 Eigenvalues --- 0.35847 0.36110 0.36550 0.36777 0.36880 Eigenvalues --- 0.37340 0.37580 0.38833 0.39029 0.41139 Eigenvalues --- 0.41925 0.42762 0.43220 0.43784 0.44738 Eigenvalues --- 0.45453 0.46216 0.46361 0.47308 0.47903 Eigenvalues --- 0.48680 0.48927 0.49380 0.50273 0.50743 Eigenvalues --- 0.51741 0.52319 0.52813 0.55855 0.59382 Eigenvalues --- 0.60125 0.67643 1.27319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-2.49497952D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.57818 0.12452 0.29005 0.00120 0.00604 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 2.04350 D51 -1.06624 0.00000 -0.00001 0.00000 0.00000 -1.06624 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00713 0.00000 0.00000 -0.00001 0.00000 1.00712 D55 3.10357 0.00000 0.00000 -0.00001 0.00000 3.10357 D56 -1.08915 0.00000 0.00000 -0.00001 0.00000 -1.08915 D57 -1.13146 0.00000 0.00000 -0.00001 -0.00001 -1.13147 D58 0.96498 0.00000 0.00000 -0.00001 -0.00001 0.96497 D59 3.05545 0.00000 0.00000 -0.00001 -0.00001 3.05544 D60 3.08510 0.00000 0.00000 -0.00001 -0.00001 3.08509 D61 -1.10164 0.00000 0.00000 -0.00001 -0.00001 -1.10165 D62 0.98882 0.00000 0.00000 -0.00001 -0.00001 0.98882 D63 2.36968 0.00000 -0.00001 0.00000 0.00000 2.36968 D64 -0.78753 0.00000 -0.00001 0.00001 0.00000 -0.78753 D65 -1.76454 0.00000 -0.00001 0.00001 0.00000 -1.76454 D66 1.36143 0.00000 -0.00001 0.00001 0.00000 1.36143 D67 0.30965 0.00000 -0.00001 0.00001 0.00000 0.30965 D68 -2.84756 0.00000 -0.00001 0.00001 0.00000 -2.84756 D69 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-3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 -0.00001 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00001 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.362332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927863 6.677466 2 9 0 -2.006638 10.812445 2.835592 3 9 0 2.412507 9.468882 0.000284 4 8 0 1.072992 8.393404 4.471690 5 7 0 1.117135 11.170061 5.084226 6 7 0 2.152176 10.906953 5.913897 7 7 0 2.698842 12.551835 4.461749 8 7 0 -0.511448 7.358175 6.486305 9 7 0 3.789854 4.281544 11.978323 10 6 0 3.071488 11.760101 5.502117 11 6 0 1.463198 12.146029 4.227217 12 6 0 -0.104862 10.396234 5.145458 13 6 0 -0.064429 9.169057 4.193659 14 6 0 -1.365219 8.319596 4.372333 15 6 0 -1.373920 7.104415 3.433680 16 6 0 -1.499465 7.859430 5.800521 17 6 0 -2.209280 7.235701 8.040677 18 6 0 -0.890991 7.007050 7.765404 19 6 0 2.997836 4.743912 11.268240 20 6 0 0.109627 6.428804 8.681404 21 6 0 -0.108409 6.398256 10.064245 22 6 0 0.832820 5.843344 10.916331 23 6 0 2.017464 5.315870 10.389505 24 6 0 2.251191 5.348610 9.010400 25 6 0 1.300492 5.902351 8.167273 26 6 0 0.062703 9.652301 2.751559 27 6 0 1.188248 9.325197 1.997438 28 6 0 1.313650 9.799297 0.701842 29 6 0 0.353461 10.599908 0.105917 30 6 0 -0.775100 10.932383 0.846868 31 6 0 -0.898902 10.457692 2.141344 32 1 0 4.042802 11.817549 5.972722 33 1 0 0.793187 12.525528 3.469264 34 1 0 0.904151 7.946054 5.320590 35 1 0 -2.219749 8.957268 4.136015 36 1 0 -2.757806 7.022112 8.945898 37 1 0 -1.011553 6.825379 10.485917 38 1 0 0.658243 5.825172 11.985885 39 1 0 3.169849 4.940053 8.605226 40 1 0 1.475261 5.923990 7.098110 41 1 0 1.961446 8.705076 2.430507 42 1 0 0.486030 10.953338 -0.909342 43 1 0 -1.558332 11.555687 0.432428 44 1 0 -0.946320 11.045132 4.900981 45 1 0 -0.210039 10.061591 6.177800 46 1 0 -0.494867 6.482322 3.614816 47 1 0 -2.270632 6.503217 3.600067 48 1 0 -1.365151 7.426836 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649051 4.244137 4.790034 0.000000 5 N 5.471990 3.865514 5.515294 2.843761 0.000000 6 N 5.994152 5.175001 6.091523 3.092335 1.352365 7 N 7.660710 5.273651 5.430586 4.464979 2.190564 8 N 2.553176 5.243593 7.421123 2.764203 4.375909 9 N 9.348825 12.642844 13.125509 8.979881 10.105626 10 C 7.269411 5.813413 5.996175 4.048508 2.083813 11 C 6.607079 3.969235 5.092668 3.780771 1.344150 12 C 4.096424 3.020838 5.802581 2.419222 1.447699 13 C 4.035569 2.883963 4.879498 1.404517 2.488618 14 C 2.848938 2.997880 5.891256 2.441351 3.846300 15 C 3.717704 3.808875 5.631691 2.954037 5.045705 16 C 1.733227 4.215249 7.178901 2.944224 4.280181 17 C 1.717993 6.318787 9.539179 4.985103 5.940103 18 C 2.539595 6.326827 8.790382 4.077715 5.343402 19 C 8.191564 11.531757 12.232531 7.950907 9.114520 20 C 3.986056 7.607128 9.481940 4.744409 6.036082 21 C 4.704283 8.679963 10.819754 6.054172 7.005189 22 C 6.078599 9.902163 11.610342 6.934976 7.903683 23 C 6.760586 10.171888 11.195512 6.736748 7.951611 24 C 6.292508 9.279594 9.908828 5.590958 7.112681 25 C 4.975487 7.966991 8.980893 4.462559 6.106355 26 C 5.265278 2.373851 3.622808 2.358888 2.976030 27 C 6.429403 3.622389 2.346930 2.646402 3.596782 28 C 7.599786 4.074760 1.344933 4.030658 4.595965 29 C 7.843674 3.614742 2.351606 4.944326 5.068711 30 C 6.923992 2.342242 3.608237 4.795956 4.646745 31 C 5.600114 1.354588 4.065380 3.685128 3.637640 32 H 8.070159 6.888217 6.621489 4.774687 3.125411 33 H 6.765025 3.342935 4.898889 4.261174 2.133152 34 H 4.126558 4.781642 5.735835 0.974299 3.239668 35 H 2.848933 2.275565 6.230876 3.357493 4.114650 36 H 2.453863 7.229573 10.618043 6.047644 6.865360 37 H 4.432327 8.684144 11.342875 6.555529 7.251610 38 H 6.777278 10.756502 12.649455 7.951790 8.741357 39 H 7.114969 9.724694 9.753404 5.780014 7.444735 40 H 4.914971 7.361364 7.988982 3.627383 5.630742 41 H 6.571628 4.511184 2.587052 2.247870 3.719037 42 H 8.877844 4.500863 2.596602 5.987762 6.030598 43 H 7.363396 2.555110 4.506558 5.765374 5.380154 44 H 4.130589 2.333291 6.146797 3.360591 2.075339 45 H 3.542146 3.868062 6.737267 2.709212 2.045972 46 H 4.208278 4.652161 5.516992 2.616227 5.170359 47 H 3.467229 4.384468 6.609493 3.938572 5.954757 48 H 4.613244 3.474522 4.914461 3.348398 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473966 6.432642 0.000000 9 N 9.129912 11.228843 7.624246 0.000000 10 C 1.320060 1.359438 5.760469 9.918977 0.000000 11 C 2.203382 1.321551 5.650332 11.284640 2.088278 12 C 2.438351 3.602059 3.345592 9.962243 3.475131 13 C 3.300431 4.376154 2.955562 9.967160 4.273120 14 C 4.630649 5.868256 2.474294 10.036519 5.726941 15 C 5.748403 6.878859 3.182259 10.375167 6.761324 16 C 4.757598 6.437138 1.302970 8.885010 6.016468 17 C 6.084701 8.072153 2.305148 7.760264 7.402769 18 C 5.281874 7.385504 1.379651 6.862024 6.589021 19 C 8.207753 10.362499 6.482003 1.159868 9.081879 20 C 5.646673 7.874073 2.463316 5.387437 6.877733 21 C 6.531767 8.782662 3.726331 4.831213 7.724904 22 C 7.239143 9.494605 4.871027 3.508717 8.326666 23 C 7.163059 9.378792 5.079505 2.595292 8.156325 24 C 6.363436 8.530948 4.247539 3.509228 7.354465 25 C 5.554197 7.739633 2.868485 4.831981 6.674782 26 C 3.992547 4.275660 4.420518 11.307955 4.589245 27 C 4.332409 4.331964 5.187299 11.481501 4.664561 28 C 5.394029 4.861288 6.538353 12.795945 5.475161 29 C 6.087881 5.318280 7.208761 13.881086 6.152454 30 C 5.851870 5.268610 6.681895 13.747064 6.095301 31 C 4.872687 4.765865 5.351244 12.525789 5.362374 32 H 2.099311 2.151382 6.394605 9.639637 1.080842 33 H 3.231543 2.148776 6.124226 12.220776 3.147860 34 H 3.267492 5.017144 1.925725 8.129042 4.390587 35 H 5.106454 6.100782 3.316512 10.930669 6.141603 36 H 6.956504 8.969974 3.347934 7.718689 8.263706 37 H 6.897231 9.102193 4.065818 5.634880 8.115477 38 H 8.057628 10.296828 5.827835 3.491394 9.115173 39 H 6.624410 8.679255 4.887647 3.492252 7.493465 40 H 5.166285 7.237119 2.525511 5.645480 6.257422 41 H 4.125367 4.412171 4.937494 10.680427 4.472154 42 H 7.023873 6.024977 8.283462 14.883548 6.960048 43 H 6.650958 5.945693 7.440732 14.656874 6.868680 44 H 3.262786 3.968663 4.036832 10.875028 4.124963 45 H 2.522765 4.196156 2.737605 9.113405 3.756315 46 H 5.645349 6.910575 3.002140 9.651451 6.643473 47 H 6.656421 7.875528 3.486553 10.576412 7.732456 48 H 6.074528 6.861001 4.184773 11.331406 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760524 2.549244 1.563829 0.000000 15 C 5.839248 3.921322 2.560289 1.535517 0.000000 16 C 5.443123 2.968063 2.521201 1.506484 2.487518 17 C 7.220865 4.774918 4.810177 3.917143 4.683961 18 C 6.668589 4.355306 4.256154 3.668869 4.359649 19 C 10.330657 8.891791 8.888706 8.909282 9.277099 20 C 7.372829 5.318780 5.261097 4.931364 5.495086 21 C 8.341328 6.338636 6.491768 6.137506 6.787089 22 C 9.212246 7.410198 7.553791 7.333970 7.902536 23 C 9.215860 7.603577 7.587479 7.528032 7.942536 24 C 8.348933 6.779917 6.569545 6.589146 6.879251 25 C 7.384716 5.594763 5.322029 5.229786 5.568154 26 C 3.218328 2.512422 1.526217 2.538104 3.003481 27 C 3.606190 3.567812 2.533173 3.629264 3.682305 28 C 4.237663 4.702577 3.806453 4.778950 4.684908 29 C 4.539507 5.064436 4.351045 5.133808 5.126043 30 C 4.231982 4.383440 3.849075 4.427618 4.658704 31 C 3.575034 3.107890 2.562991 3.125095 3.624948 32 H 3.131939 4.461795 5.200858 6.636536 7.615855 33 H 1.080476 2.854822 3.539231 4.812911 5.838329 34 H 4.375819 2.655591 1.924541 2.487723 3.075450 35 H 4.872434 2.749972 2.166467 1.092105 2.154476 36 H 8.144775 5.732902 5.869194 4.953813 5.683878 37 H 8.579338 6.487958 6.781031 6.303465 7.067052 38 H 10.039827 8.262468 8.510148 8.263336 8.882925 39 H 8.602657 7.243179 6.914257 7.064385 7.216314 40 H 6.852441 5.129387 4.619194 4.608375 4.789498 41 H 3.913640 3.807966 2.725464 3.871174 3.833163 42 H 5.362985 6.109019 5.433901 6.185451 6.093887 43 H 4.886571 5.066513 4.698362 5.102199 5.371717 44 H 2.733443 1.090362 2.190364 2.807755 4.226709 45 H 3.308984 1.090311 2.180513 2.762010 4.198775 46 H 6.023838 4.220625 2.781884 2.169544 1.092036 47 H 6.795302 4.715334 3.510895 2.171498 1.092344 48 H 5.800457 4.242357 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716928 3.034765 2.503544 3.719572 1.400258 22 C 5.972911 4.411623 3.775457 2.453545 2.420883 23 C 6.316427 5.202701 4.266744 1.435425 2.792145 24 C 5.538498 4.939360 3.764804 2.453769 2.421024 25 C 4.155891 3.756641 2.486857 3.720075 1.399873 26 C 3.866642 6.243126 5.748524 10.258711 6.749532 27 C 4.882183 7.240851 6.554882 10.498122 7.363961 28 C 6.137852 8.534727 7.908919 11.833942 8.745473 29 C 6.585747 8.991437 8.551317 12.879553 9.539210 30 C 5.874217 8.214208 7.955364 12.693984 9.079918 31 C 4.527827 6.848390 6.598261 11.451292 7.747351 32 H 6.812714 8.022362 7.120177 8.897798 7.200375 33 H 5.697673 7.608869 7.193530 11.235572 8.050075 34 H 2.452592 4.194870 3.175120 7.071901 3.772054 35 H 2.120056 4.267352 4.329136 9.790006 5.699095 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822889 2.753564 2.729236 4.584729 2.161153 38 H 6.859492 5.077100 4.648593 2.675413 3.403667 39 H 6.179937 5.875691 4.633379 2.675762 3.403989 40 H 3.778711 4.023041 2.686531 4.593561 2.150956 41 H 4.904082 7.143391 6.283377 9.740147 6.905387 42 H 7.650929 10.059242 9.629153 13.898189 10.611102 43 H 6.517837 8.773338 8.654940 13.585793 9.854573 44 H 3.356164 5.095539 4.951170 9.787938 6.059464 45 H 2.579627 3.931022 3.509189 8.029991 4.423501 46 H 2.771814 4.805730 4.202338 8.590457 5.102802 47 H 2.697409 4.501035 4.416706 9.468516 5.611698 48 H 3.440360 5.716466 5.412470 10.249631 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005839 9.042385 8.997995 7.904703 6.702551 27 C 8.678806 9.581038 9.337509 8.131712 7.056581 28 C 10.062004 10.964331 10.698003 9.472050 8.421343 29 C 10.818294 11.820310 11.680845 10.510344 9.378132 30 C 10.293825 11.396395 11.419525 10.343124 9.121274 31 C 8.937352 10.064367 10.147693 9.121938 7.867674 32 H 7.958759 8.392519 8.116760 7.367803 6.879381 33 H 9.047105 10.005597 10.068155 9.183579 8.136039 34 H 5.091485 5.978194 5.818181 4.709133 3.526672 35 H 6.793395 8.061476 8.385695 7.534677 6.162439 36 H 2.942652 4.262006 5.272424 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238913 9.026213 8.650752 7.392213 6.418926 42 H 11.896291 12.887158 12.719680 11.529530 10.419249 43 H 11.021491 12.176235 12.282712 11.252639 9.998045 44 H 6.996774 8.149133 8.469495 7.717627 6.493460 45 H 5.341798 6.429218 6.724737 6.024406 4.851699 46 H 6.461544 7.448703 7.319073 6.159421 4.927935 47 H 6.817025 7.974621 8.117513 7.145048 5.828665 48 H 7.844088 8.946226 8.938040 7.824653 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559260 5.492101 6.269273 7.036568 7.090139 33 H 3.050269 3.544639 3.919419 3.900446 3.445953 34 H 3.196753 3.609167 4.993498 5.876990 5.634912 35 H 2.758509 4.040213 4.998746 5.055824 4.099582 36 H 7.296780 8.316047 9.604893 10.031245 9.209541 37 H 8.304565 9.118250 10.487081 11.129004 10.480203 38 H 10.013708 10.597177 11.981354 12.807210 12.337576 39 H 8.131731 8.174295 9.461564 10.592651 10.567060 40 H 5.898146 6.137381 7.480399 8.486072 8.320226 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993134 4.928726 4.988015 4.059293 45 H 3.461363 4.469106 5.690039 6.121689 5.431060 46 H 3.332395 3.678413 4.770583 5.475996 5.248153 47 H 4.010130 4.742978 5.666650 5.989809 5.425333 48 H 2.668728 3.205903 3.956615 4.270779 3.875387 31 32 33 34 35 31 C 0.000000 32 H 6.399149 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434742 5.026418 4.940780 0.000000 35 H 2.823937 7.125604 4.717501 3.490634 0.000000 36 H 7.846063 8.836530 8.537603 5.235118 5.212420 37 H 9.101554 8.416483 9.218579 5.621961 6.806317 38 H 10.990902 9.139034 10.837242 6.998912 8.928232 39 H 9.422359 7.415664 9.463935 4.995824 8.072151 40 H 7.124651 6.526316 7.563998 2.752179 5.623868 41 H 3.367027 5.154301 4.127917 3.169632 4.522692 42 H 3.386795 7.794888 4.662437 6.930413 6.063097 43 H 2.135611 7.882647 3.961389 6.556478 4.572286 44 H 2.821867 5.161065 2.695788 3.633813 2.562415 45 H 4.113928 4.605659 3.796527 2.540025 3.070399 46 H 4.258865 7.390182 6.180664 2.647532 3.061409 47 H 4.432538 8.586679 6.758131 3.888602 2.512409 48 H 3.076583 7.833225 5.640892 3.742597 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747531 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789859 10.064663 7.332312 5.455029 42 H 11.095169 12.212073 13.878567 11.571062 9.507482 43 H 9.719630 11.124182 13.085655 11.528961 9.238508 44 H 5.985610 7.000148 8.945304 8.242346 6.075980 45 H 4.836520 5.447510 7.241202 6.598954 4.561464 46 H 5.816589 6.899035 8.475630 6.380668 4.040604 47 H 5.393005 7.007425 8.908423 7.556052 5.157860 48 H 6.714286 8.125815 9.936717 8.085665 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475959 5.984973 4.539074 0.000000 45 H 4.538468 7.176859 6.087653 1.771928 0.000000 46 H 3.518052 6.435848 6.082563 4.762065 4.411483 47 H 4.911877 6.909235 6.005727 4.906646 4.853121 48 H 3.563955 5.171989 4.573538 4.424020 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722582353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298018032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000004 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 8.88D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3669 3481. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2786 2735. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001981 0.000001308 2 9 0.000000345 0.000001869 0.000001250 3 9 -0.000001612 -0.000000585 -0.000000689 4 8 -0.000000596 -0.000000353 -0.000000170 5 7 0.000001603 -0.000000525 0.000000113 6 7 0.000001592 -0.000001197 -0.000000747 7 7 0.000002221 -0.000001204 -0.000000242 8 7 -0.000000211 0.000000285 0.000000388 9 7 -0.000000064 -0.000003061 -0.000001962 10 6 0.000002176 -0.000001827 -0.000000627 11 6 0.000001710 -0.000000621 0.000000103 12 6 0.000001013 0.000000386 0.000000504 13 6 0.000000110 0.000000305 0.000000175 14 6 -0.000000514 0.000001350 0.000000628 15 6 -0.000001693 0.000001302 0.000000488 16 6 -0.000000390 0.000001091 0.000000623 17 6 0.000000288 0.000001158 0.000000868 18 6 0.000000013 0.000000483 0.000000085 19 6 -0.000000012 -0.000002536 -0.000001592 20 6 -0.000000086 -0.000000361 -0.000000234 21 6 0.000000542 -0.000000352 -0.000000155 22 6 0.000000408 -0.000001018 -0.000000600 23 6 -0.000000119 -0.000001742 -0.000001182 24 6 -0.000000574 -0.000001739 -0.000001159 25 6 -0.000000755 -0.000000892 -0.000000722 26 6 -0.000000408 0.000000564 0.000000330 27 6 -0.000000949 -0.000000168 -0.000000174 28 6 -0.000001066 0.000000085 -0.000000359 29 6 -0.000000811 0.000000759 0.000000346 30 6 -0.000000354 0.000001343 0.000000890 31 6 0.000000024 0.000001318 0.000000544 32 1 0.000002349 -0.000002405 -0.000001017 33 1 0.000001684 0.000000016 0.000000389 34 1 -0.000000383 -0.000000294 -0.000000380 35 1 -0.000000309 0.000001792 0.000001117 36 1 0.000000420 0.000001527 0.000001006 37 1 0.000000938 0.000000166 0.000000325 38 1 0.000000890 -0.000001100 -0.000000474 39 1 -0.000000976 -0.000002225 -0.000001650 40 1 -0.000000966 -0.000000949 -0.000000806 41 1 -0.000001119 -0.000000657 -0.000000645 42 1 -0.000000999 0.000000810 0.000000282 43 1 -0.000000047 0.000001924 0.000001178 44 1 0.000001403 0.000000868 0.000000875 45 1 0.000001263 0.000000232 0.000000423 46 1 -0.000002060 0.000000777 0.000000071 47 1 -0.000002056 0.000001910 0.000000756 48 1 -0.000001922 0.000001511 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000269 RMS 0.000000084 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 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= -1.05D-11 DEPred=-3.36D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00179 0.00272 0.00367 0.00444 0.00770 Eigenvalues --- 0.00813 0.00915 0.01205 0.01447 0.01596 Eigenvalues --- 0.01664 0.01782 0.01799 0.01899 0.01926 Eigenvalues --- 0.02036 0.02054 0.02120 0.02153 0.02170 Eigenvalues --- 0.02190 0.02231 0.02266 0.02332 0.02394 Eigenvalues --- 0.02437 0.02488 0.02603 0.02638 0.03184 Eigenvalues --- 0.03440 0.03489 0.04170 0.04822 0.04923 Eigenvalues --- 0.05061 0.05218 0.05268 0.05514 0.05607 Eigenvalues --- 0.05833 0.05896 0.06451 0.07094 0.07336 Eigenvalues --- 0.07737 0.08278 0.08937 0.09275 0.11102 Eigenvalues --- 0.11889 0.12241 0.12892 0.13314 0.13930 Eigenvalues --- 0.14637 0.14990 0.15048 0.15131 0.15566 Eigenvalues --- 0.15814 0.15825 0.15934 0.16288 0.16915 Eigenvalues --- 0.18064 0.18577 0.19377 0.19769 0.20002 Eigenvalues --- 0.20882 0.21245 0.21491 0.21783 0.22222 Eigenvalues --- 0.22730 0.22796 0.23309 0.23577 0.23830 Eigenvalues --- 0.24241 0.25157 0.25568 0.27239 0.27454 Eigenvalues --- 0.27886 0.28725 0.29326 0.30216 0.30361 Eigenvalues --- 0.31659 0.32403 0.33089 0.34061 0.34202 Eigenvalues --- 0.34379 0.34524 0.34772 0.34912 0.35407 Eigenvalues --- 0.35421 0.35560 0.35600 0.35685 0.35748 Eigenvalues --- 0.35823 0.36080 0.36199 0.36596 0.37081 Eigenvalues --- 0.37324 0.37750 0.38971 0.40299 0.40684 Eigenvalues --- 0.42194 0.42746 0.43432 0.43644 0.44682 Eigenvalues --- 0.45160 0.46300 0.46406 0.47166 0.48482 Eigenvalues --- 0.49235 0.49494 0.49911 0.50667 0.50836 Eigenvalues --- 0.52211 0.52469 0.53073 0.56535 0.59246 Eigenvalues --- 0.60131 0.68156 1.27201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-6.95945673D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89986 0.39150 -0.03816 -0.24926 -0.00395 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09283 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.636729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927842 6.677454 2 9 0 -2.006614 10.812470 2.835617 3 9 0 2.412492 9.468866 0.000269 4 8 0 1.072998 8.393385 4.471680 5 7 0 1.117139 11.170053 5.084223 6 7 0 2.152207 10.906928 5.913857 7 7 0 2.698811 12.551868 4.461748 8 7 0 -0.511447 7.358163 6.486301 9 7 0 3.789849 4.281578 11.978351 10 6 0 3.071495 11.760101 5.502078 11 6 0 1.463167 12.146054 4.227237 12 6 0 -0.104850 10.396215 5.145464 13 6 0 -0.064422 9.169045 4.193657 14 6 0 -1.365215 8.319587 4.372329 15 6 0 -1.373924 7.104413 3.433666 16 6 0 -1.499462 7.859414 5.800514 17 6 0 -2.209284 7.235684 8.040668 18 6 0 -0.890993 7.007037 7.765400 19 6 0 2.997832 4.743936 11.268262 20 6 0 0.109624 6.428798 8.681404 21 6 0 -0.108411 6.398265 10.064246 22 6 0 0.832819 5.843363 10.916338 23 6 0 2.017461 5.315882 10.389517 24 6 0 2.251187 5.348603 9.010412 25 6 0 1.300488 5.902337 8.167279 26 6 0 0.062710 9.652298 2.751562 27 6 0 1.188245 9.325185 1.997431 28 6 0 1.313645 9.799293 0.701838 29 6 0 0.353465 10.599924 0.105926 30 6 0 -0.775086 10.932410 0.846887 31 6 0 -0.898888 10.457708 2.141359 32 1 0 4.042822 11.817544 5.972657 33 1 0 0.793129 12.525572 3.469317 34 1 0 0.904161 7.946035 5.320580 35 1 0 -2.219740 8.957266 4.136015 36 1 0 -2.757812 7.022093 8.945887 37 1 0 -1.011554 6.825394 10.485914 38 1 0 0.658242 5.825205 11.985892 39 1 0 3.169842 4.940039 8.605242 40 1 0 1.475255 5.923960 7.098116 41 1 0 1.961436 8.705047 2.430489 42 1 0 0.486033 10.953362 -0.909330 43 1 0 -1.558311 11.555730 0.432458 44 1 0 -0.946313 11.045110 4.900998 45 1 0 -0.210015 10.061567 6.177806 46 1 0 -0.494872 6.482317 3.614792 47 1 0 -2.270637 6.503217 3.600053 48 1 0 -1.365160 7.426843 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904443 0.000000 3 F 8.727993 5.419684 0.000000 4 O 4.649058 4.244136 4.790033 0.000000 5 N 5.472000 3.865479 5.515303 2.843773 0.000000 6 N 5.994181 5.174966 6.091493 3.092323 1.352365 7 N 7.660718 5.273598 5.430624 4.465014 2.190564 8 N 2.553176 5.243593 7.421126 2.764209 4.375914 9 N 9.348824 12.642829 13.125530 8.979886 10.105616 10 C 7.269434 5.813365 5.996161 4.048517 2.083811 11 C 6.607076 3.969186 5.092722 3.780808 1.344149 12 C 4.096428 3.020823 5.802587 2.419223 1.447699 13 C 4.035572 2.883961 4.879498 1.404517 2.488620 14 C 2.848937 2.997890 5.891249 2.441352 3.846301 15 C 3.717700 3.808890 5.631678 2.954039 5.045707 16 C 1.733227 4.215253 7.178897 2.944228 4.280188 17 C 1.717993 6.318784 9.539179 4.985110 5.940111 18 C 2.539595 6.326823 8.790385 4.077722 5.343408 19 C 8.191563 11.531743 12.232549 7.950911 9.114512 20 C 3.986055 7.607120 9.481947 4.744415 6.036083 21 C 4.704282 8.679946 10.819758 6.054174 7.005181 22 C 6.078598 9.902144 11.610349 6.934978 7.903672 23 C 6.760585 10.171877 11.195526 6.736752 7.951606 24 C 6.292509 9.279591 9.908848 5.590968 7.112686 25 C 4.975487 7.966992 8.980910 4.462570 6.106365 26 C 5.265278 2.373851 3.622808 2.358887 2.976022 27 C 6.429401 3.622389 2.346930 2.646401 3.596787 28 C 7.599782 4.074760 1.344933 4.030656 4.595965 29 C 7.843672 3.614742 2.351605 4.944325 5.068696 30 C 6.923992 2.342242 3.608237 4.795955 4.646719 31 C 5.600115 1.354588 4.065380 3.685127 3.637615 32 H 8.070191 6.888169 6.621456 4.774689 3.125409 33 H 6.765006 3.342881 4.898988 4.261224 2.133151 34 H 4.126568 4.781643 5.735834 0.974300 3.239678 35 H 2.848931 2.275575 6.230867 3.357493 4.114643 36 H 2.453862 7.229569 10.618043 6.047651 6.865368 37 H 4.432326 8.684122 11.342874 6.555529 7.251598 38 H 6.777276 10.756478 12.649459 7.951790 8.741340 39 H 7.114969 9.724697 9.753431 5.780025 7.444746 40 H 4.914972 7.361375 7.989005 3.627401 5.630764 41 H 6.571625 4.511185 2.587052 2.247869 3.719058 42 H 8.877841 4.500863 2.596602 5.987760 6.030582 43 H 7.363396 2.555109 4.506558 5.765373 5.380120 44 H 4.130580 2.333272 6.146809 3.360592 2.075336 45 H 3.542161 3.868055 6.737269 2.709210 2.045972 46 H 4.208279 4.652173 5.516976 2.616229 5.170366 47 H 3.467221 4.384488 6.609479 3.938574 5.954758 48 H 4.613238 3.474539 4.914448 3.348402 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.473978 6.432662 0.000000 9 N 9.129908 11.228864 7.624246 0.000000 10 C 1.320060 1.359439 5.760489 9.918995 0.000000 11 C 2.203383 1.321551 5.650343 11.284644 2.088276 12 C 2.438352 3.602058 3.345583 9.962219 3.475129 13 C 3.300419 4.376165 2.955561 9.967156 4.273115 14 C 4.630647 5.868262 2.474295 10.036522 5.726942 15 C 5.748396 6.878872 3.182270 10.375192 6.761324 16 C 4.757612 6.437151 1.302970 8.885010 6.016484 17 C 6.084731 8.072166 2.305148 7.760263 7.402798 18 C 5.281896 7.385523 1.379651 6.862024 6.589048 19 C 8.207753 10.362521 6.482003 1.159868 9.081898 20 C 5.646690 7.874095 2.463316 5.387436 6.877761 21 C 6.531781 8.782671 3.726329 4.831210 7.724925 22 C 7.239150 9.494614 4.871026 3.508714 8.326684 23 C 7.163064 9.378815 5.079506 2.595292 8.156348 24 C 6.363444 8.530987 4.247542 3.509229 7.354497 25 C 5.554212 7.739673 2.868488 4.831982 6.674816 26 C 3.992518 4.275661 4.420519 11.307955 4.589222 27 C 4.332380 4.331991 5.187301 11.481510 4.664547 28 C 5.393994 4.861304 6.538355 12.795956 5.475135 29 C 6.087839 5.318262 7.208764 13.881092 6.152410 30 C 5.851826 5.268569 6.681897 13.747061 6.095249 31 C 4.872650 4.765831 5.351244 12.525783 5.362331 32 H 2.099311 2.151382 6.394629 9.639665 1.080842 33 H 3.231544 2.148775 6.124233 12.220778 3.147859 34 H 3.267488 5.017176 1.925733 8.129044 4.390601 35 H 5.106449 6.100771 3.316511 10.930666 6.141595 36 H 6.956539 8.969986 3.347934 7.718687 8.263738 37 H 6.897246 9.102191 4.065815 5.634877 8.115494 38 H 8.057633 10.296828 5.827832 3.491389 9.115187 39 H 6.624417 8.679306 4.887650 3.492255 7.493500 40 H 5.166304 7.237174 2.525518 5.645481 6.257464 41 H 4.125351 4.412229 4.937496 10.680443 4.472163 42 H 7.023828 6.024955 8.283464 14.883555 6.959999 43 H 6.650911 5.945633 7.440734 14.656867 6.868618 44 H 3.262791 3.968651 4.036815 10.874995 4.124960 45 H 2.522775 4.196155 2.737595 9.113370 3.756319 46 H 5.645344 6.910601 3.002157 9.651488 6.643481 47 H 6.656418 7.875539 3.486562 10.576439 7.732458 48 H 6.074514 6.861011 4.184784 11.331434 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346228 1.553550 0.000000 14 C 4.760529 2.549243 1.563829 0.000000 15 C 5.839262 3.921321 2.560290 1.535517 0.000000 16 C 5.443129 2.968062 2.521202 1.506484 2.487520 17 C 7.220864 4.774914 4.810177 3.917144 4.683965 18 C 6.668595 4.355297 4.256153 3.668870 4.359659 19 C 10.330662 8.891768 8.888702 8.909284 9.277122 20 C 7.372835 5.318766 5.261095 4.931366 5.495101 21 C 8.341319 6.338614 6.491761 6.137504 6.787102 22 C 9.212237 7.410173 7.553783 7.333968 7.902553 23 C 9.215866 7.603557 7.587475 7.528034 7.942557 24 C 8.348957 6.779906 6.569547 6.589152 6.879273 25 C 7.384741 5.594755 5.322033 5.229792 5.568174 26 C 3.218341 2.512420 1.526216 2.538104 3.003481 27 C 3.606234 3.567816 2.533173 3.629259 3.682297 28 C 4.237698 4.702580 3.806453 4.778945 4.684900 29 C 4.539511 5.064434 4.351045 5.133808 5.126043 30 C 4.231959 4.383433 3.849074 4.427622 4.658711 31 C 3.575011 3.107881 2.562989 3.125099 3.624955 32 H 3.131937 4.461794 5.200850 6.636536 7.615853 33 H 1.080475 2.854819 3.539257 4.812918 5.838351 34 H 4.375848 2.655589 1.924542 2.487728 3.075459 35 H 4.872422 2.749968 2.166465 1.092105 2.154475 36 H 8.144771 5.732899 5.869194 4.953813 5.683882 37 H 8.579318 6.487934 6.781021 6.303461 7.067062 38 H 10.039809 8.262439 8.510137 8.263333 8.882942 39 H 8.602693 7.243171 6.914263 7.064393 7.216338 40 H 6.852484 5.129390 4.619205 4.608385 4.789519 41 H 3.913708 3.807976 2.725465 3.871166 3.833148 42 H 5.362987 6.109017 5.433900 6.185451 6.093887 43 H 4.886528 5.066503 4.698360 5.102204 5.371729 44 H 2.733427 1.090362 2.190362 2.807747 4.226701 45 H 3.308979 1.090311 2.180513 2.762015 4.198779 46 H 6.023863 4.220625 2.781884 2.169544 1.092036 47 H 6.795312 4.715333 3.510895 2.171497 1.092344 48 H 5.800471 4.242356 2.824890 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613639 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716926 3.034765 2.503544 3.719570 1.400258 22 C 5.972910 4.411623 3.775457 2.453543 2.420883 23 C 6.316427 5.202701 4.266744 1.435424 2.792145 24 C 5.538500 4.939360 3.764805 2.453769 2.421024 25 C 4.155894 3.756640 2.486858 3.720075 1.399873 26 C 3.866642 6.243126 5.748524 10.258710 6.749532 27 C 4.882182 7.240852 6.554884 10.498131 7.363965 28 C 6.137850 8.534726 7.908921 11.833952 8.745477 29 C 6.585747 8.991436 8.551318 12.879558 9.539212 30 C 5.874219 8.214207 7.955363 12.693981 9.079917 31 C 4.527829 6.848388 6.598259 11.451287 7.747348 32 H 6.812734 8.022402 7.120213 8.897830 7.200413 33 H 5.697673 7.608853 7.193526 11.235573 8.050073 34 H 2.452600 4.194880 3.175128 7.071903 3.772060 35 H 2.120056 4.267349 4.329134 9.790003 5.699092 36 H 3.489688 1.079781 2.208798 6.611419 2.940092 37 H 4.822886 2.753565 2.729235 4.584726 2.161153 38 H 6.859490 5.077100 4.648593 2.675409 3.403667 39 H 6.179940 5.875689 4.633379 2.675764 3.403989 40 H 3.778716 4.023040 2.686532 4.593562 2.150956 41 H 4.904079 7.143392 6.283381 9.740162 6.905394 42 H 7.650929 10.059241 9.629154 13.898195 10.611105 43 H 6.517840 8.773336 8.654938 13.585787 9.854570 44 H 3.356153 5.095522 4.951150 9.787907 6.059440 45 H 2.579632 3.931023 3.509179 8.029958 4.423481 46 H 2.771819 4.805741 4.202355 8.590492 5.102827 47 H 2.697408 4.501038 4.416715 9.468541 5.611712 48 H 3.440361 5.716469 5.412479 10.249657 6.538471 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042379 8.997995 7.904709 6.702559 27 C 8.678806 9.581039 9.337517 8.131725 7.056594 28 C 10.062003 10.964332 10.698011 9.472065 8.421356 29 C 10.818290 11.820307 11.680848 10.510356 9.378144 30 C 10.293815 11.396385 11.419522 10.343131 9.121282 31 C 8.937341 10.064355 10.147688 9.121941 7.867679 32 H 7.958795 8.392553 8.116795 7.367843 6.879422 33 H 9.047085 10.005578 10.068157 9.183602 8.136062 34 H 5.091488 5.978195 5.818184 4.709139 3.526680 35 H 6.793388 8.061469 8.385693 7.534679 6.162442 36 H 2.942654 4.262008 5.272424 5.281553 4.281342 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146830 1.083860 2.157614 3.408533 3.873014 39 H 3.873249 3.408641 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142425 1.083569 41 H 8.238917 9.026220 8.650764 7.392230 6.418941 42 H 11.896286 12.887155 12.719685 11.529543 10.419262 43 H 11.021479 12.176222 12.282706 11.252644 9.998052 44 H 6.996740 8.149097 8.469466 7.717608 6.493445 45 H 5.341771 6.429186 6.724707 6.024384 4.851682 46 H 6.461569 7.448731 7.319105 6.159453 4.927965 47 H 6.817040 7.974640 8.117535 7.145070 5.828683 48 H 7.844101 8.946243 8.938063 7.824678 6.542600 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384315 32 H 5.559230 5.492074 6.269232 7.036511 7.090078 33 H 3.050310 3.544720 3.919499 3.900490 3.445954 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758506 4.040207 4.998739 5.055821 4.099583 36 H 7.296779 8.316048 9.604892 10.031243 9.209538 37 H 8.304555 9.118246 10.487076 11.128994 10.480188 38 H 10.013698 10.597175 11.981352 12.807202 12.337561 39 H 8.131742 8.174313 9.461586 10.592670 10.567073 40 H 5.898162 6.137401 7.480420 8.486092 8.320244 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752840 3.993142 4.928734 4.988018 4.059290 45 H 3.461362 4.469108 5.690039 6.121688 5.431056 46 H 3.332393 3.678402 4.770573 5.475993 5.248156 47 H 4.010131 4.742970 5.666643 5.989811 5.425343 48 H 2.668729 3.205896 3.956607 4.270780 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399101 0.000000 33 H 2.983698 4.162754 0.000000 34 H 4.434742 5.026428 4.940816 0.000000 35 H 2.823939 7.125597 4.717486 3.490637 0.000000 36 H 7.846060 8.836576 8.537581 5.235128 5.212417 37 H 9.101538 8.416518 9.218543 5.621963 6.806307 38 H 10.990886 9.139065 10.837212 6.998913 8.928223 39 H 9.422368 7.415705 9.463974 4.995831 8.072156 40 H 7.124666 6.526361 7.564043 2.752193 5.623876 41 H 3.367027 5.154295 4.128016 3.169631 4.522684 42 H 3.386795 7.794825 4.662478 6.930413 6.063094 43 H 2.135611 7.882578 3.961360 6.556478 4.572290 44 H 2.821861 5.161064 2.695762 3.633809 2.562403 45 H 4.113925 4.605666 3.796515 2.540019 3.070405 46 H 4.258870 7.390186 6.180699 2.647543 3.061408 47 H 4.432548 8.586681 6.758144 3.888610 2.512410 48 H 3.076593 7.833214 5.640918 3.742606 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291905 4.957374 4.303539 0.000000 40 H 4.747527 4.298136 4.956573 2.472075 0.000000 41 H 8.219128 8.789860 10.064668 7.332333 5.455049 42 H 11.095166 12.212062 13.878559 11.571083 9.507504 43 H 9.719627 11.124163 13.085636 11.528972 9.238525 44 H 5.985593 7.000110 8.945263 8.242333 6.075977 45 H 4.836523 5.447484 7.241167 6.598934 4.561457 46 H 5.816600 6.899056 8.475659 6.380701 4.040632 47 H 5.393006 7.007437 8.908442 7.556075 5.157877 48 H 6.714288 8.125823 9.936732 8.085694 5.700179 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475971 5.984977 4.539067 0.000000 45 H 4.538472 7.176857 6.087647 1.771928 0.000000 46 H 3.518033 6.435845 6.082572 4.762059 4.411487 47 H 4.911861 6.909237 6.005743 4.906636 4.853126 48 H 3.563942 5.171990 4.573552 4.424014 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729716 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720444573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295880516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000025 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2404 2233. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3022 2995. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000002065 0.000001085 2 9 0.000000179 0.000001744 0.000001239 3 9 -0.000001698 -0.000000474 -0.000000571 4 8 -0.000001067 -0.000000532 0.000000390 5 7 0.000001048 -0.000001313 0.000000200 6 7 0.000001480 -0.000000134 -0.000001454 7 7 0.000002749 -0.000002158 0.000000204 8 7 0.000000018 0.000000303 0.000000009 9 7 -0.000000037 -0.000003147 -0.000001868 10 6 0.000003266 -0.000001325 -0.000000077 11 6 0.000001324 -0.000000471 -0.000000110 12 6 0.000000765 0.000000846 0.000000906 13 6 0.000000672 -0.000000231 0.000000327 14 6 -0.000000589 0.000001731 0.000000691 15 6 -0.000001756 0.000001111 0.000000452 16 6 -0.000000493 0.000001314 0.000000774 17 6 0.000000298 0.000000985 0.000000892 18 6 0.000000011 0.000000528 0.000000038 19 6 0.000000477 -0.000002747 -0.000001667 20 6 -0.000000278 -0.000000356 0.000000007 21 6 0.000000497 -0.000000121 0.000000152 22 6 -0.000000054 -0.000001002 -0.000000596 23 6 -0.000000421 -0.000001642 -0.000001093 24 6 -0.000000478 -0.000001644 -0.000001440 25 6 -0.000000507 -0.000001183 -0.000000879 26 6 -0.000000295 0.000000720 0.000000147 27 6 -0.000001175 -0.000000319 -0.000000078 28 6 -0.000000575 -0.000000089 -0.000000524 29 6 -0.000001048 0.000000876 0.000000296 30 6 -0.000000572 0.000001360 0.000000928 31 6 0.000000155 0.000001390 0.000000348 32 1 0.000002411 -0.000002418 -0.000001015 33 1 0.000001455 0.000000010 0.000000193 34 1 -0.000000456 -0.000000043 -0.000000795 35 1 -0.000000455 0.000001736 0.000001094 36 1 0.000000448 0.000001523 0.000001103 37 1 0.000000925 0.000000183 0.000000246 38 1 0.000000861 -0.000001059 -0.000000424 39 1 -0.000000898 -0.000002245 -0.000001723 40 1 -0.000000908 -0.000000842 -0.000000824 41 1 -0.000001126 -0.000000504 -0.000000618 42 1 -0.000000997 0.000000780 0.000000194 43 1 -0.000000039 0.000001813 0.000001154 44 1 0.000001393 0.000000703 0.000001076 45 1 0.000001199 0.000000123 0.000000267 46 1 -0.000001987 0.000000747 0.000000087 47 1 -0.000001973 0.000001950 0.000000708 48 1 -0.000001897 0.000001458 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001285 RMS 0.000000220 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 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= 6.78D-11 DEPred=-2.64D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00209 0.00291 0.00431 0.00561 0.00793 Eigenvalues --- 0.00888 0.00998 0.01176 0.01508 0.01633 Eigenvalues --- 0.01788 0.01835 0.01910 0.01944 0.01996 Eigenvalues --- 0.02049 0.02112 0.02167 0.02182 0.02194 Eigenvalues --- 0.02247 0.02272 0.02345 0.02384 0.02426 Eigenvalues --- 0.02495 0.02520 0.02630 0.02727 0.03166 Eigenvalues --- 0.03344 0.03695 0.04085 0.04507 0.04871 Eigenvalues --- 0.05028 0.05210 0.05307 0.05505 0.05696 Eigenvalues --- 0.05795 0.05898 0.06426 0.07018 0.07593 Eigenvalues --- 0.07972 0.08220 0.08679 0.09028 0.11376 Eigenvalues --- 0.11957 0.12414 0.12783 0.13708 0.14175 Eigenvalues --- 0.14582 0.14969 0.15073 0.15205 0.15542 Eigenvalues --- 0.15812 0.15857 0.15979 0.16222 0.16895 Eigenvalues --- 0.18388 0.18575 0.19281 0.19878 0.20423 Eigenvalues --- 0.20994 0.21280 0.21466 0.22344 0.22552 Eigenvalues --- 0.22744 0.22896 0.23359 0.23769 0.23993 Eigenvalues --- 0.24274 0.24719 0.25538 0.26370 0.27073 Eigenvalues --- 0.27929 0.28732 0.29595 0.30013 0.30615 Eigenvalues --- 0.31342 0.32297 0.32803 0.34049 0.34191 Eigenvalues --- 0.34211 0.34474 0.34722 0.34914 0.35330 Eigenvalues --- 0.35475 0.35527 0.35624 0.35644 0.35727 Eigenvalues --- 0.35919 0.36039 0.36170 0.36653 0.37185 Eigenvalues --- 0.37461 0.37575 0.38360 0.39692 0.40667 Eigenvalues --- 0.41680 0.42324 0.42905 0.43955 0.44978 Eigenvalues --- 0.45344 0.46072 0.46337 0.47344 0.47728 Eigenvalues --- 0.48472 0.48930 0.49645 0.50056 0.51045 Eigenvalues --- 0.51790 0.52061 0.53355 0.54707 0.59290 Eigenvalues --- 0.59853 0.67437 1.27511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-2.37737875D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32931 0.22911 0.25544 0.04529 0.14084 Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.173399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927859 6.677463 2 9 0 -2.006632 10.812451 2.835598 3 9 0 2.412506 9.468881 0.000283 4 8 0 1.072991 8.393394 4.471687 5 7 0 1.117137 11.170055 5.084226 6 7 0 2.152186 10.906941 5.913885 7 7 0 2.698834 12.551841 4.461751 8 7 0 -0.511451 7.358170 6.486302 9 7 0 3.789859 4.281562 11.978326 10 6 0 3.071492 11.760096 5.502107 11 6 0 1.463190 12.146034 4.227225 12 6 0 -0.104858 10.396226 5.145461 13 6 0 -0.064428 9.169051 4.193658 14 6 0 -1.365220 8.319593 4.372331 15 6 0 -1.373923 7.104412 3.433676 16 6 0 -1.499467 7.859425 5.800518 17 6 0 -2.209283 7.235697 8.040674 18 6 0 -0.890994 7.007046 7.765402 19 6 0 2.997839 4.743925 11.268242 20 6 0 0.109624 6.428803 8.681403 21 6 0 -0.108411 6.398259 10.064244 22 6 0 0.832820 5.843351 10.916331 23 6 0 2.017464 5.315878 10.389506 24 6 0 2.251191 5.348614 9.010401 25 6 0 1.300490 5.902351 8.167273 26 6 0 0.062705 9.652299 2.751561 27 6 0 1.188248 9.325193 1.997437 28 6 0 1.313651 9.799297 0.701843 29 6 0 0.353465 10.599915 0.105922 30 6 0 -0.775094 10.932392 0.846874 31 6 0 -0.898898 10.457697 2.141348 32 1 0 4.042810 11.817541 5.972703 33 1 0 0.793170 12.525540 3.469283 34 1 0 0.904150 7.946045 5.320587 35 1 0 -2.219749 8.957267 4.136013 36 1 0 -2.757809 7.022109 8.945896 37 1 0 -1.011555 6.825382 10.485916 38 1 0 0.658243 5.825182 11.985885 39 1 0 3.169849 4.940058 8.605228 40 1 0 1.475259 5.923987 7.098110 41 1 0 1.961443 8.705067 2.430503 42 1 0 0.486035 10.953349 -0.909336 43 1 0 -1.558324 11.555701 0.432437 44 1 0 -0.946318 11.045123 4.900990 45 1 0 -0.210031 10.061580 6.177803 46 1 0 -0.494874 6.482316 3.614814 47 1 0 -2.270639 6.503218 3.600059 48 1 0 -1.365150 7.426835 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649052 4.244137 4.790035 0.000000 5 N 5.471992 3.865506 5.515293 2.843765 0.000000 6 N 5.994160 5.174992 6.091509 3.092332 1.352365 7 N 7.660711 5.273638 5.430592 4.464991 2.190565 8 N 2.553176 5.243592 7.421124 2.764203 4.375910 9 N 9.348825 12.642835 13.125505 8.979875 10.105612 10 C 7.269417 5.813401 5.996165 4.048512 2.083813 11 C 6.607076 3.969223 5.092680 3.780783 1.344149 12 C 4.096423 3.020836 5.802582 2.419222 1.447699 13 C 4.035570 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997882 5.891255 2.441350 3.846300 15 C 3.717704 3.808880 5.631692 2.954037 5.045706 16 C 1.733227 4.215249 7.178901 2.944224 4.280183 17 C 1.717993 6.318785 9.539180 4.985103 5.940103 18 C 2.539595 6.326825 8.790382 4.077714 5.343402 19 C 8.191564 11.531748 12.232528 7.950901 9.114508 20 C 3.986055 7.607124 9.481940 4.744407 6.036078 21 C 4.704283 8.679957 10.819753 6.054169 7.005183 22 C 6.078599 9.902155 11.610340 6.934972 7.903674 23 C 6.760585 10.171881 11.195510 6.736743 7.951602 24 C 6.292508 9.279588 9.908828 5.590954 7.112673 25 C 4.975487 7.966988 8.980893 4.462556 6.106350 26 C 5.265279 2.373851 3.622808 2.358888 2.976027 27 C 6.429403 3.622389 2.346930 2.646403 3.596781 28 C 7.599786 4.074760 1.344933 4.030658 4.595963 29 C 7.843675 3.614742 2.351606 4.944326 5.068705 30 C 6.923992 2.342241 3.608237 4.795956 4.646737 31 C 5.600115 1.354588 4.065380 3.685128 3.637633 32 H 8.070168 6.888206 6.621473 4.774689 3.125411 33 H 6.765017 3.342921 4.898916 4.261190 2.133151 34 H 4.126559 4.781642 5.735835 0.974299 3.239672 35 H 2.848933 2.275567 6.230875 3.357494 4.114650 36 H 2.453863 7.229571 10.618044 6.047644 6.865359 37 H 4.432327 8.684138 11.342873 6.555527 7.251604 38 H 6.777277 10.756494 12.649453 7.951786 8.741347 39 H 7.114969 9.724689 9.753404 5.780009 7.444726 40 H 4.914972 7.361362 7.988984 3.627381 5.630738 41 H 6.571628 4.511184 2.587052 2.247870 3.719041 42 H 8.877845 4.500863 2.596602 5.987762 6.030591 43 H 7.363396 2.555109 4.506558 5.765374 5.380144 44 H 4.130583 2.333290 6.146801 3.360591 2.075338 45 H 3.542149 3.868063 6.737266 2.709210 2.045972 46 H 4.208275 4.652167 5.516998 2.616229 5.170362 47 H 3.467230 4.384471 6.609493 3.938573 5.954757 48 H 4.613245 3.474530 4.914459 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473969 6.432648 0.000000 9 N 9.129899 11.228835 7.624244 0.000000 10 C 1.320060 1.359439 5.760475 9.918969 0.000000 11 C 2.203381 1.321551 5.650334 11.284630 2.088278 12 C 2.438351 3.602059 3.345588 9.962227 3.475131 13 C 3.300428 4.376158 2.955560 9.967152 4.273119 14 C 4.630649 5.868258 2.474294 10.036517 5.726942 15 C 5.748401 6.878864 3.182260 10.375171 6.761325 16 C 4.757602 6.437142 1.302970 8.885009 6.016473 17 C 6.084709 8.072155 2.305148 7.760265 7.402776 18 C 5.281879 7.385508 1.379651 6.862024 6.589028 19 C 8.207743 10.362494 6.482002 1.159868 9.081873 20 C 5.646675 7.874075 2.463316 5.387437 6.877738 21 C 6.531768 8.782660 3.726330 4.831213 7.724906 22 C 7.239140 9.494601 4.871027 3.508717 8.326665 23 C 7.163052 9.378790 5.079504 2.595292 8.156322 24 C 6.363428 8.530949 4.247539 3.509227 7.354464 25 C 5.554194 7.739637 2.868485 4.831980 6.674784 26 C 3.992538 4.275660 4.420518 11.307948 4.589238 27 C 4.332398 4.331970 5.187298 11.481495 4.664555 28 C 5.394015 4.861289 6.538354 12.795939 5.475150 29 C 6.087865 5.318272 7.208762 13.881079 6.152439 30 C 5.851856 5.268598 6.681895 13.747056 6.095285 31 C 4.872676 4.765855 5.351243 12.525781 5.362362 32 H 2.099312 2.151382 6.394612 9.639630 1.080843 33 H 3.231543 2.148777 6.124227 12.220766 3.147861 34 H 3.267492 5.017155 1.925725 8.129036 4.390593 35 H 5.106454 6.100780 3.316512 10.930666 6.141603 36 H 6.956512 8.969975 3.347934 7.718691 8.263713 37 H 6.897235 9.102191 4.065818 5.634881 8.115481 38 H 8.057625 10.296822 5.827834 3.491395 9.115172 39 H 6.624399 8.679257 4.887646 3.492251 7.493461 40 H 5.166281 7.237125 2.525511 5.645479 6.257425 41 H 4.125359 4.412186 4.937494 10.680422 4.472154 42 H 7.023856 6.024967 8.283462 14.883541 6.960030 43 H 6.650943 5.945676 7.440732 14.656865 6.868662 44 H 3.262787 3.968660 4.036824 10.875009 4.124963 45 H 2.522768 4.196156 2.737600 9.113385 3.756316 46 H 5.645349 6.910586 3.002139 9.651455 6.643478 47 H 6.656421 7.875532 3.486557 10.576423 7.732458 48 H 6.074521 6.861003 4.184774 11.331407 6.938695 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839253 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968062 2.521201 1.506484 2.487518 17 C 7.220863 4.774914 4.810176 3.917144 4.683962 18 C 6.668589 4.355300 4.256152 3.668869 4.359650 19 C 10.330648 8.891776 8.888699 8.909280 9.277103 20 C 7.372826 5.318771 5.261094 4.931364 5.495088 21 C 8.341321 6.338626 6.491764 6.137505 6.787091 22 C 9.212238 7.410186 7.553785 7.333968 7.902539 23 C 9.215853 7.603564 7.587473 7.528031 7.942539 24 C 8.348931 6.779906 6.569539 6.589146 6.879255 25 C 7.384716 5.594753 5.322025 5.229785 5.568158 26 C 3.218331 2.512422 1.526216 2.538104 3.003483 27 C 3.606202 3.567813 2.533173 3.629263 3.682305 28 C 4.237671 4.702578 3.806453 4.778950 4.684909 29 C 4.539506 5.064436 4.351045 5.133809 5.126047 30 C 4.231975 4.383439 3.849075 4.427620 4.658709 31 C 3.575027 3.107888 2.562991 3.125097 3.624952 32 H 3.131939 4.461795 5.200856 6.636537 7.615855 33 H 1.080476 2.854822 3.539239 4.812913 5.838338 34 H 4.375829 2.655590 1.924541 2.487724 3.075451 35 H 4.872432 2.749973 2.166467 1.092105 2.154476 36 H 8.144771 5.732898 5.869193 4.953813 5.683879 37 H 8.579330 6.487949 6.781028 6.303464 7.067054 38 H 10.039817 8.262455 8.510142 8.263334 8.882928 39 H 8.602656 7.243167 6.914252 7.064384 7.216318 40 H 6.852445 5.129379 4.619191 4.608375 4.789501 41 H 3.913658 3.807968 2.725464 3.871172 3.833161 42 H 5.362983 6.109018 5.433901 6.185452 6.093891 43 H 4.886558 5.066512 4.698362 5.102200 5.371723 44 H 2.733439 1.090361 2.190364 2.807752 4.226708 45 H 3.308983 1.090311 2.180513 2.762012 4.198776 46 H 6.023849 4.220626 2.781886 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800461 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719573 1.400258 22 C 5.972911 4.411623 3.775457 2.453546 2.420883 23 C 6.316426 5.202701 4.266743 1.435425 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756641 2.486857 3.720074 1.399873 26 C 3.866642 6.243126 5.748522 10.258704 6.749530 27 C 4.882183 7.240851 6.554881 10.498117 7.363960 28 C 6.137852 8.534727 7.908919 11.833937 8.745472 29 C 6.585748 8.991437 8.551317 12.879547 9.539209 30 C 5.874217 8.214208 7.955363 12.693977 9.079916 31 C 4.527828 6.848390 6.598260 11.451285 7.747349 32 H 6.812721 8.022373 7.120187 8.897795 7.200382 33 H 5.697672 7.608862 7.193526 11.235563 8.050070 34 H 2.452593 4.194870 3.175119 7.071896 3.772052 35 H 2.120056 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822888 2.753564 2.729236 4.584729 2.161153 38 H 6.859492 5.077100 4.648593 2.675414 3.403667 39 H 6.179936 5.875691 4.633378 2.675762 3.403989 40 H 3.778712 4.023041 2.686531 4.593560 2.150956 41 H 4.904081 7.143390 6.283377 9.740144 6.905386 42 H 7.650930 10.059242 9.629153 13.898184 10.611101 43 H 6.517838 8.773338 8.654938 13.585786 9.854571 44 H 3.356158 5.095530 4.951160 9.787920 6.059451 45 H 2.579627 3.931019 3.509182 8.029973 4.423490 46 H 2.771812 4.805728 4.202337 8.590460 5.102803 47 H 2.697410 4.501039 4.416711 9.468527 5.611705 48 H 3.440360 5.716468 5.412471 10.249632 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005835 9.042380 8.997991 7.904699 6.702549 27 C 8.678804 9.581035 9.337506 8.131709 7.056580 28 C 10.062002 10.964328 10.698000 9.472049 8.421342 29 C 10.818291 11.820306 11.680841 10.510342 9.378132 30 C 10.293820 11.396389 11.419519 10.343121 9.121272 31 C 8.937347 10.064361 10.147688 9.121934 7.867671 32 H 7.958766 8.392523 8.116760 7.367804 6.879384 33 H 9.047095 10.005586 10.068148 9.183577 8.136038 34 H 5.091483 5.978191 5.818177 4.709129 3.526669 35 H 6.793393 8.061474 8.385693 7.534676 6.162439 36 H 2.942652 4.262007 5.272425 5.281556 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238912 9.026212 8.650750 7.392212 6.418926 42 H 11.896288 12.887154 12.719677 11.529528 10.419249 43 H 11.021486 12.176229 12.282706 11.252635 9.998043 44 H 6.996759 8.149117 8.469478 7.717613 6.493448 45 H 5.341786 6.429203 6.724720 6.024390 4.851686 46 H 6.461545 7.448705 7.319076 6.159425 4.927938 47 H 6.817032 7.974629 8.117523 7.145058 5.828674 48 H 7.844089 8.946228 8.938042 7.824655 6.542578 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559251 5.492091 6.269257 7.036548 7.090120 33 H 3.050282 3.544663 3.919442 3.900458 3.445954 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040212 4.998745 5.055824 4.099583 36 H 7.296779 8.316047 9.604893 10.031244 9.209540 37 H 8.304561 9.118248 10.487079 11.129000 10.480199 38 H 10.013703 10.597173 11.981351 12.807205 12.337569 39 H 8.131727 8.174292 9.461563 10.592649 10.567057 40 H 5.898145 6.137381 7.480400 8.486073 8.320226 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993137 4.928729 4.988018 4.059295 45 H 3.461362 4.469106 5.690038 6.121689 5.431059 46 H 3.332401 3.678418 4.770590 5.476005 5.248161 47 H 4.010131 4.742977 5.666651 5.989811 5.425335 48 H 2.668728 3.205900 3.956614 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026423 4.940791 0.000000 35 H 2.823938 7.125604 4.717497 3.490635 0.000000 36 H 7.846061 8.836541 8.537593 5.235119 5.212419 37 H 9.101549 8.416492 9.218566 5.621960 6.806315 38 H 10.990896 9.139038 10.837228 6.998909 8.928230 39 H 9.422355 7.415660 9.463935 4.995819 8.072150 40 H 7.124650 6.526319 7.564003 2.752176 5.623868 41 H 3.367027 5.154296 4.127946 3.169632 4.522691 42 H 3.386795 7.794866 4.662447 6.930414 6.063098 43 H 2.135611 7.882627 3.961381 6.556478 4.572288 44 H 2.821868 5.161066 2.695781 3.633811 2.562413 45 H 4.113929 4.605662 3.796523 2.540021 3.070403 46 H 4.258872 7.390186 6.180679 2.647533 3.061409 47 H 4.432540 8.586681 6.758134 3.888605 2.512407 48 H 3.076589 7.833220 5.640901 3.742595 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747531 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789858 10.064661 7.332310 5.455029 42 H 11.095168 12.212069 13.878562 11.571061 9.507483 43 H 9.719629 11.124176 13.085648 11.528957 9.238508 44 H 5.985600 7.000133 8.945286 8.242332 6.075970 45 H 4.836517 5.447500 7.241187 6.598937 4.561452 46 H 5.816587 6.899035 8.475632 6.380673 4.040607 47 H 5.393009 7.007431 8.908432 7.556063 5.157869 48 H 6.714288 8.125816 9.936718 8.085666 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475963 5.984976 4.539075 0.000000 45 H 4.538467 7.176858 6.087653 1.771928 0.000000 46 H 3.518054 6.435857 6.082572 4.762065 4.411482 47 H 4.911875 6.909237 6.005731 4.906643 4.853123 48 H 3.563949 5.171993 4.573546 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725337014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300772681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000017 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 6.00D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2967 914. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 0.000001863 0.000001238 2 9 0.000000501 0.000001854 0.000001217 3 9 -0.000001644 -0.000000593 -0.000000701 4 8 -0.000000459 -0.000000335 -0.000000316 5 7 0.000001506 -0.000000262 -0.000000077 6 7 0.000001939 -0.000001566 -0.000000473 7 7 0.000001851 -0.000001314 -0.000000276 8 7 -0.000000148 0.000000403 0.000000213 9 7 -0.000000050 -0.000003107 -0.000001881 10 6 0.000002148 -0.000001714 -0.000000672 11 6 0.000001888 -0.000000373 0.000000045 12 6 0.000001001 0.000000248 0.000000466 13 6 -0.000000156 0.000000416 0.000000235 14 6 -0.000000577 0.000001236 0.000000658 15 6 -0.000001745 0.000001401 0.000000492 16 6 -0.000000466 0.000001203 0.000000562 17 6 0.000000234 0.000001246 0.000000785 18 6 -0.000000163 0.000000463 0.000000448 19 6 -0.000000319 -0.000002375 -0.000001834 20 6 -0.000000025 -0.000000268 -0.000000264 21 6 0.000000458 -0.000000361 -0.000000067 22 6 0.000000653 -0.000001105 -0.000000615 23 6 0.000000107 -0.000001804 -0.000001075 24 6 -0.000000655 -0.000001757 -0.000001009 25 6 -0.000000536 -0.000001032 -0.000000747 26 6 -0.000000396 0.000000594 0.000000230 27 6 -0.000000864 -0.000000102 -0.000000263 28 6 -0.000001043 0.000000004 -0.000000236 29 6 -0.000000815 0.000000734 0.000000266 30 6 -0.000000294 0.000001361 0.000000824 31 6 -0.000000226 0.000001291 0.000000815 32 1 0.000002319 -0.000002460 -0.000001044 33 1 0.000001754 0.000000004 0.000000481 34 1 -0.000000430 -0.000000347 -0.000000292 35 1 -0.000000217 0.000001801 0.000001089 36 1 0.000000449 0.000001478 0.000001018 37 1 0.000000930 0.000000187 0.000000293 38 1 0.000000894 -0.000001064 -0.000000511 39 1 -0.000001071 -0.000002243 -0.000001650 40 1 -0.000001025 -0.000000979 -0.000000849 41 1 -0.000001104 -0.000000657 -0.000000643 42 1 -0.000001013 0.000000784 0.000000277 43 1 -0.000000060 0.000001936 0.000001187 44 1 0.000001381 0.000000894 0.000000839 45 1 0.000001268 0.000000221 0.000000459 46 1 -0.000002009 0.000000764 0.000000048 47 1 -0.000002014 0.000001923 0.000000768 48 1 -0.000001931 0.000001509 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000460 RMS 0.000000116 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 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= -1.02D-10 DEPred=-3.17D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00001 0.00030 0.00218 0.00402 0.00557 Eigenvalues --- 0.00677 0.00907 0.01098 0.01425 0.01517 Eigenvalues --- 0.01721 0.01741 0.01826 0.01830 0.01919 Eigenvalues --- 0.02001 0.02061 0.02127 0.02156 0.02166 Eigenvalues --- 0.02206 0.02254 0.02293 0.02365 0.02425 Eigenvalues --- 0.02468 0.02573 0.02590 0.02703 0.02793 Eigenvalues --- 0.03251 0.03691 0.03878 0.04143 0.04775 Eigenvalues --- 0.05019 0.05160 0.05373 0.05391 0.05536 Eigenvalues --- 0.05858 0.06177 0.06338 0.06739 0.07216 Eigenvalues --- 0.07776 0.08104 0.08725 0.09145 0.10920 Eigenvalues --- 0.11903 0.12296 0.12907 0.13544 0.14115 Eigenvalues --- 0.14461 0.14811 0.15077 0.15356 0.15529 Eigenvalues --- 0.15656 0.15808 0.15916 0.16315 0.16792 Eigenvalues --- 0.17283 0.18152 0.18279 0.19556 0.19978 Eigenvalues --- 0.20395 0.21213 0.21637 0.21954 0.22259 Eigenvalues --- 0.22636 0.22960 0.23264 0.23593 0.23916 Eigenvalues --- 0.24272 0.25352 0.25855 0.26914 0.27891 Eigenvalues --- 0.28093 0.28443 0.28969 0.29996 0.30479 Eigenvalues --- 0.31376 0.32122 0.32991 0.34078 0.34250 Eigenvalues --- 0.34339 0.34437 0.34692 0.34740 0.35106 Eigenvalues --- 0.35312 0.35480 0.35536 0.35550 0.35679 Eigenvalues --- 0.35839 0.35967 0.36324 0.36521 0.36611 Eigenvalues --- 0.36932 0.37915 0.38232 0.39206 0.40777 Eigenvalues --- 0.41997 0.42124 0.43548 0.44014 0.44364 Eigenvalues --- 0.45240 0.46197 0.46768 0.47500 0.48466 Eigenvalues --- 0.48902 0.49405 0.49498 0.50387 0.50971 Eigenvalues --- 0.52478 0.53398 0.54596 0.58071 0.59959 Eigenvalues --- 0.63090 0.75584 1.27547 Eigenvalue 1 is 1.20D-05 Eigenvector: D60 D62 D61 D57 D59 1 -0.22403 -0.21952 -0.21891 -0.21243 -0.20792 D58 D33 D30 D36 D17 1 -0.20732 -0.19048 -0.18457 -0.18338 -0.17484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-1.28132274D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14480 0.30875 0.15270 0.37377 0.01998 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.817898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927853 6.677457 2 9 0 -2.006611 10.812486 2.835614 3 9 0 2.412473 9.468828 0.000256 4 8 0 1.072996 8.393400 4.471687 5 7 0 1.117145 11.170061 5.084226 6 7 0 2.152193 10.906952 5.913887 7 7 0 2.698829 12.551868 4.461766 8 7 0 -0.511445 7.358177 6.486302 9 7 0 3.789850 4.281557 11.978332 10 6 0 3.071491 11.760120 5.502118 11 6 0 1.463190 12.146048 4.227233 12 6 0 -0.104850 10.396230 5.145465 13 6 0 -0.064422 9.169057 4.193658 14 6 0 -1.365214 8.319599 4.372331 15 6 0 -1.373915 7.104414 3.433679 16 6 0 -1.499461 7.859434 5.800518 17 6 0 -2.209280 7.235689 8.040669 18 6 0 -0.890991 7.007043 7.765398 19 6 0 2.997832 4.743920 11.268247 20 6 0 0.109625 6.428799 8.681400 21 6 0 -0.108417 6.398249 10.064240 22 6 0 0.832810 5.843339 10.916330 23 6 0 2.017459 5.315873 10.389508 24 6 0 2.251194 5.348618 9.010405 25 6 0 1.300496 5.902355 8.167274 26 6 0 0.062708 9.652304 2.751561 27 6 0 1.188236 9.325175 1.997427 28 6 0 1.313632 9.799268 0.701827 29 6 0 0.353450 10.599895 0.105911 30 6 0 -0.775093 10.932397 0.846876 31 6 0 -0.898889 10.457713 2.141355 32 1 0 4.042807 11.817574 5.972719 33 1 0 0.793169 12.525551 3.469290 34 1 0 0.904149 7.946046 5.320583 35 1 0 -2.219743 8.957272 4.136011 36 1 0 -2.757809 7.022096 8.945888 37 1 0 -1.011566 6.825366 10.485908 38 1 0 0.658226 5.825162 11.985882 39 1 0 3.169857 4.940069 8.605234 40 1 0 1.475271 5.923999 7.098113 41 1 0 1.961426 8.705038 2.430486 42 1 0 0.486012 10.953318 -0.909351 43 1 0 -1.558318 11.555716 0.432443 44 1 0 -0.946310 11.045127 4.900996 45 1 0 -0.210019 10.061582 6.177806 46 1 0 -0.494866 6.482319 3.614823 47 1 0 -2.270630 6.503220 3.600062 48 1 0 -1.365139 7.426832 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904451 0.000000 3 F 8.727984 5.419684 0.000000 4 O 4.649052 4.244136 4.790035 0.000000 5 N 5.472000 3.865484 5.515326 2.843765 0.000000 6 N 5.994170 5.174972 6.091550 3.092338 1.352364 7 N 7.660719 5.273612 5.430672 4.465007 2.190565 8 N 2.553175 5.243596 7.421114 2.764202 4.375909 9 N 9.348822 12.642836 13.125519 8.979881 10.105619 10 C 7.269427 5.813379 5.996233 4.048527 2.083812 11 C 6.607082 3.969195 5.092738 3.780791 1.344149 12 C 4.096429 3.020823 5.802600 2.419220 1.447701 13 C 4.035572 2.883963 4.879498 1.404515 2.488620 14 C 2.848937 2.997895 5.891238 2.441349 3.846302 15 C 3.717696 3.808909 5.631659 2.954035 5.045708 16 C 1.733225 4.215255 7.178887 2.944223 4.280181 17 C 1.717993 6.318794 9.539170 4.985104 5.940113 18 C 2.539594 6.326830 8.790375 4.077715 5.343408 19 C 8.191561 11.531750 12.232539 7.950907 9.114515 20 C 3.986054 7.607127 9.481938 4.744410 6.036085 21 C 4.704279 8.679958 10.819756 6.054173 7.005193 22 C 6.078595 9.902157 11.610348 6.934978 7.903686 23 C 6.760583 10.171883 11.195518 6.736749 7.951610 24 C 6.292507 9.279591 9.908831 5.590958 7.112675 25 C 4.975486 7.966991 8.980891 4.462558 6.106351 26 C 5.265277 2.373851 3.622808 2.358888 2.976029 27 C 6.429394 3.622388 2.346931 2.646403 3.596803 28 C 7.599775 4.074760 1.344933 4.030659 4.595988 29 C 7.843666 3.614742 2.351606 4.944326 5.068722 30 C 6.923990 2.342240 3.608238 4.795956 4.646739 31 C 5.600117 1.354588 4.065380 3.685127 3.637626 32 H 8.070179 6.888184 6.621549 4.774708 3.125411 33 H 6.765020 3.342888 4.898969 4.261193 2.133150 34 H 4.126554 4.781640 5.735834 0.974300 3.239677 35 H 2.848934 2.275584 6.230858 3.357493 4.114653 36 H 2.453863 7.229579 10.618034 6.047645 6.865370 37 H 4.432320 8.684137 11.342875 6.555530 7.251617 38 H 6.777272 10.756494 12.649463 7.951793 8.741362 39 H 7.114968 9.724691 9.753406 5.780011 7.444724 40 H 4.914972 7.361366 7.988976 3.627379 5.630734 41 H 6.571617 4.511184 2.587052 2.247872 3.719071 42 H 8.877835 4.500863 2.596603 5.987763 6.030612 43 H 7.363398 2.555110 4.506558 5.765375 5.380141 44 H 4.130587 2.333273 6.146820 3.360589 2.075338 45 H 3.542159 3.868055 6.737280 2.709207 2.045973 46 H 4.208264 4.652192 5.516969 2.616226 5.170363 47 H 3.467220 4.384503 6.609455 3.938572 5.954760 48 H 4.613240 3.474567 4.914418 3.348391 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473973 6.432654 0.000000 9 N 9.129911 11.228853 7.624246 0.000000 10 C 1.320060 1.359439 5.760482 9.918987 0.000000 11 C 2.203380 1.321552 5.650335 11.284640 2.088278 12 C 2.438351 3.602060 3.345584 9.962228 3.475132 13 C 3.300432 4.376168 2.955559 9.967157 4.273128 14 C 4.630653 5.868266 2.474294 10.036520 5.726950 15 C 5.748406 6.878878 3.182257 10.375167 6.761337 16 C 4.757605 6.437145 1.302971 8.885010 6.016478 17 C 6.084721 8.072165 2.305148 7.760261 7.402788 18 C 5.281889 7.385518 1.379651 6.862023 6.589040 19 C 8.207755 10.362512 6.482003 1.159868 9.081891 20 C 5.646687 7.874088 2.463316 5.387436 6.877752 21 C 6.531784 8.782675 3.726330 4.831213 7.724924 22 C 7.239157 9.494619 4.871027 3.508718 8.326685 23 C 7.163065 9.378807 5.079506 2.595292 8.156340 24 C 6.363436 8.530962 4.247540 3.509227 7.354477 25 C 5.554200 7.739648 2.868486 4.831980 6.674795 26 C 3.992543 4.275676 4.420516 11.307953 4.589252 27 C 4.332423 4.332021 5.187292 11.481505 4.664597 28 C 5.394044 4.861349 6.538347 12.795950 5.475199 29 C 6.087885 5.318314 7.208756 13.881088 6.152472 30 C 5.851859 5.268610 6.681892 13.747061 6.095294 31 C 4.872670 4.765854 5.351243 12.525785 5.362360 32 H 2.099312 2.151382 6.394623 9.639653 1.080843 33 H 3.231541 2.148776 6.124225 12.220774 3.147860 34 H 3.267506 5.017175 1.925719 8.129045 4.390614 35 H 5.106459 6.100786 3.316512 10.930668 6.141609 36 H 6.956526 8.969985 3.347934 7.718686 8.263726 37 H 6.897253 9.102205 4.065815 5.634882 8.115499 38 H 8.057646 10.296843 5.827834 3.491396 9.115195 39 H 6.624401 8.679267 4.887647 3.492252 7.493471 40 H 5.166279 7.237131 2.525514 5.645479 6.257430 41 H 4.125397 4.412251 4.937486 10.680435 4.472214 42 H 7.023880 6.025016 8.283456 14.883552 6.960069 43 H 6.650941 5.945676 7.440732 14.656870 6.868662 44 H 3.262785 3.968657 4.036818 10.875007 4.124960 45 H 2.522767 4.196155 2.737595 9.113383 3.756314 46 H 5.645352 6.910603 3.002132 9.651447 6.643491 47 H 6.656427 7.875545 3.486555 10.576418 7.732469 48 H 6.074526 6.861019 4.184770 11.331402 6.938708 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346222 1.553552 0.000000 14 C 4.760529 2.549245 1.563830 0.000000 15 C 5.839261 3.921325 2.560291 1.535518 0.000000 16 C 5.443123 2.968058 2.521200 1.506484 2.487517 17 C 7.220870 4.774919 4.810179 3.917144 4.683954 18 C 6.668595 4.355302 4.256154 3.668869 4.359643 19 C 10.330659 8.891778 8.888703 8.909282 9.277098 20 C 7.372834 5.318773 5.261096 4.931365 5.495082 21 C 8.341331 6.338629 6.491767 6.137504 6.787083 22 C 9.212249 7.410189 7.553789 7.333969 7.902532 23 C 9.215863 7.603566 7.587477 7.528032 7.942534 24 C 8.348937 6.779904 6.569542 6.589148 6.879252 25 C 7.384721 5.594751 5.322026 5.229787 5.568154 26 C 3.218341 2.512424 1.526216 2.538101 3.003483 27 C 3.606239 3.567825 2.533172 3.629250 3.682284 28 C 4.237715 4.702592 3.806453 4.778936 4.684887 29 C 4.539538 5.064447 4.351045 5.133799 5.126034 30 C 4.231982 4.383442 3.849074 4.427616 4.658711 31 C 3.575022 3.107886 2.562990 3.125099 3.624964 32 H 3.131939 4.461797 5.200868 6.636548 7.615870 33 H 1.080475 2.854822 3.539240 4.812913 5.838343 34 H 4.375839 2.655588 1.924538 2.487717 3.075439 35 H 4.872434 2.749976 2.166468 1.092105 2.154478 36 H 8.144779 5.732903 5.869196 4.953813 5.683871 37 H 8.579341 6.487953 6.781030 6.303461 7.067043 38 H 10.039831 8.262461 8.510147 8.263334 8.882920 39 H 8.602659 7.243162 6.914253 7.064387 7.216317 40 H 6.852445 5.129373 4.619190 4.608378 4.789501 41 H 3.913706 3.807984 2.725464 3.871157 3.833131 42 H 5.363020 6.109031 5.433900 6.185441 6.093874 43 H 4.886556 5.066513 4.698362 5.102201 5.371733 44 H 2.733437 1.090361 2.190363 2.807752 4.226710 45 H 3.308982 1.090311 2.180514 2.762014 4.198777 46 H 6.023858 4.220625 2.781887 2.169544 1.092036 47 H 6.795312 4.715337 3.510897 2.171499 1.092344 48 H 5.800471 4.242361 2.824889 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734865 6.613637 5.702159 0.000000 20 C 3.596576 2.537505 1.474672 4.227568 0.000000 21 C 4.716926 3.034761 2.503543 3.719572 1.400257 22 C 5.972910 4.411618 3.775456 2.453546 2.420882 23 C 6.316428 5.202698 4.266742 1.435424 2.792144 24 C 5.538501 4.939358 3.764803 2.453768 2.421024 25 C 4.155894 3.756639 2.486856 3.720074 1.399872 26 C 3.866638 6.243126 5.748522 10.258710 6.749532 27 C 4.882173 7.240846 6.554877 10.498126 7.363959 28 C 6.137841 8.534720 7.908913 11.833947 8.745472 29 C 6.585739 8.991432 8.551313 12.879555 9.539209 30 C 5.874213 8.214207 7.955362 12.693982 9.079917 31 C 4.527827 6.848392 6.598261 11.451289 7.747350 32 H 6.812728 8.022386 7.120201 8.897818 7.200400 33 H 5.697668 7.608866 7.193529 11.235570 8.050075 34 H 2.452586 4.194868 3.175117 7.071904 3.772055 35 H 2.120056 4.267354 4.329136 9.790005 5.699095 36 H 3.489689 1.079781 2.208799 6.611417 2.940090 37 H 4.822884 2.753557 2.729234 4.584729 2.161152 38 H 6.859490 5.077094 4.648591 2.675415 3.403666 39 H 6.179939 5.875689 4.633377 2.675763 3.403988 40 H 3.778716 4.023041 2.686531 4.593560 2.150956 41 H 4.904070 7.143384 6.283371 9.740155 6.905386 42 H 7.650919 10.059236 9.629148 13.898193 10.611101 43 H 6.517837 8.773340 8.654940 13.585791 9.854573 44 H 3.356152 5.095533 4.951159 9.787919 6.059450 45 H 2.579625 3.931027 3.509185 8.029970 4.423490 46 H 2.771808 4.805715 4.202324 8.590452 5.102792 47 H 2.697411 4.501029 4.416703 9.468521 5.611698 48 H 3.440359 5.716461 5.412464 10.249627 6.538451 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005837 9.042384 8.997995 7.904702 6.702550 27 C 8.678806 9.581041 9.337512 8.131713 7.056580 28 C 10.062004 10.964334 10.698007 9.472052 8.421342 29 C 10.818293 11.820311 11.680846 10.510345 9.378131 30 C 10.293821 11.396392 11.419523 10.343124 9.121273 31 C 8.937349 10.064363 10.147691 9.121936 7.867673 32 H 7.958787 8.392547 8.116783 7.367822 6.879400 33 H 9.047102 10.005594 10.068155 9.183581 8.136040 34 H 5.091487 5.978197 5.818184 4.709134 3.526671 35 H 6.793393 8.061475 8.385695 7.534678 6.162441 36 H 2.942647 4.262001 5.272421 5.281553 4.281343 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390732 2.142424 1.083569 41 H 8.238916 9.026220 8.650758 7.392216 6.418925 42 H 11.896290 12.887160 12.719683 11.529532 10.419249 43 H 11.021488 12.176232 12.282710 11.252639 9.998046 44 H 6.996758 8.149117 8.469477 7.717609 6.493444 45 H 5.341788 6.429205 6.724719 6.024386 4.851681 46 H 6.461532 7.448693 7.319066 6.159418 4.927930 47 H 6.817022 7.974620 8.117517 7.145055 5.828671 48 H 7.844081 8.946221 8.938036 7.824650 6.542574 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384314 32 H 5.559266 5.492138 6.269311 7.036585 7.090132 33 H 3.050288 3.544695 3.919484 3.900490 3.445960 34 H 3.196751 3.609165 4.993497 5.876988 5.634910 35 H 2.758505 4.040200 4.998731 5.055813 4.099578 36 H 7.296779 8.316042 9.604887 10.031240 9.209539 37 H 8.304562 9.118250 10.487081 11.129001 10.480198 38 H 10.013708 10.597181 11.981359 12.807212 12.337573 39 H 8.131729 8.174294 9.461565 10.592651 10.567059 40 H 5.898144 6.137376 7.480395 8.486069 8.320226 41 H 2.146051 1.081635 2.145982 3.402898 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162212 43 H 3.410134 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993149 4.928745 4.988031 4.059299 45 H 3.461364 4.469114 5.690050 6.121698 5.431063 46 H 3.332404 3.678401 4.770572 5.475996 5.248167 47 H 4.010131 4.742955 5.666624 5.989794 5.425336 48 H 2.668729 3.205874 3.956584 4.270766 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399135 0.000000 33 H 2.983693 4.162755 0.000000 34 H 4.434739 5.026449 4.940796 0.000000 35 H 2.823939 7.125612 4.717496 3.490629 0.000000 36 H 7.846064 8.836555 8.537598 5.235117 5.212421 37 H 9.101549 8.416513 9.218573 5.621962 6.806313 38 H 10.990899 9.139065 10.837239 6.998917 8.928230 39 H 9.422357 7.415676 9.463936 4.995824 8.072153 40 H 7.124651 6.526330 7.564000 2.752175 5.623870 41 H 3.367027 5.154362 4.127985 3.169632 4.522678 42 H 3.386795 7.794910 4.662485 6.930412 6.063084 43 H 2.135612 7.882628 3.961378 6.556476 4.572288 44 H 2.821865 5.161061 2.695779 3.633807 2.562415 45 H 4.113927 4.605659 3.796523 2.540019 3.070410 46 H 4.258885 7.390203 6.180685 2.647519 3.061410 47 H 4.432552 8.586696 6.758138 3.888594 2.512409 48 H 3.076606 7.833236 5.640909 3.742583 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726892 2.457343 0.000000 39 H 6.291907 4.957376 4.303541 0.000000 40 H 4.747532 4.298136 4.956574 2.472074 0.000000 41 H 8.219120 8.789862 10.064672 7.332312 5.455022 42 H 11.095162 12.212070 13.878570 11.571064 9.507480 43 H 9.719631 11.124176 13.085651 11.528960 9.238509 44 H 5.985603 7.000134 8.945288 8.242326 6.075963 45 H 4.836526 5.447505 7.241191 6.598929 4.561443 46 H 5.816574 6.899019 8.475619 6.380668 4.040603 47 H 5.392999 7.007417 8.908420 7.556063 5.157871 48 H 6.714281 8.125806 9.936710 8.085663 5.700152 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475977 5.984991 4.539077 0.000000 45 H 4.538479 7.176869 6.087655 1.771928 0.000000 46 H 3.518026 6.435846 6.082584 4.762065 4.411479 47 H 4.911844 6.909215 6.005740 4.906645 4.853125 48 H 3.563913 5.171973 4.573560 4.424028 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729716 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4715147283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4290583555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000026 -0.000002 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 8.22D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 0.000002377 0.000001649 2 9 0.000000125 0.000001765 0.000001589 3 9 -0.000001734 -0.000000552 -0.000000597 4 8 -0.000000162 -0.000001039 0.000000226 5 7 0.000000574 -0.000000980 0.000000272 6 7 0.000002304 -0.000001007 0.000000151 7 7 0.000002059 -0.000001921 -0.000000280 8 7 -0.000000662 0.000000621 -0.000000348 9 7 -0.000000309 -0.000003017 -0.000002153 10 6 0.000002145 -0.000001618 -0.000000680 11 6 0.000001901 -0.000000148 -0.000000210 12 6 0.000001596 0.000000429 -0.000000157 13 6 -0.000000730 0.000000921 0.000000427 14 6 -0.000000352 0.000001149 0.000000763 15 6 -0.000001674 0.000001819 0.000000694 16 6 0.000000144 -0.000000350 0.000001215 17 6 -0.000000030 0.000001180 0.000000388 18 6 -0.000000260 0.000001062 0.000000487 19 6 0.000000149 -0.000002597 -0.000001372 20 6 -0.000000185 0.000000092 -0.000000467 21 6 0.000000279 -0.000000600 0.000000193 22 6 0.000000709 -0.000001239 -0.000000666 23 6 -0.000000190 -0.000001680 -0.000001137 24 6 -0.000000738 -0.000001598 -0.000001095 25 6 0.000000071 -0.000001262 -0.000000907 26 6 -0.000000587 0.000000602 0.000000256 27 6 -0.000000091 -0.000000143 -0.000000878 28 6 -0.000001184 -0.000000049 -0.000000089 29 6 -0.000001008 0.000000972 0.000000424 30 6 0.000000093 0.000001252 0.000000398 31 6 -0.000000279 0.000001314 0.000000306 32 1 0.000002290 -0.000002574 -0.000001106 33 1 0.000001548 0.000000211 0.000000209 34 1 0.000000160 -0.000000290 -0.000000475 35 1 -0.000000386 0.000002024 0.000000831 36 1 0.000000465 0.000001416 0.000000937 37 1 0.000001088 0.000000132 0.000000351 38 1 0.000001024 -0.000001017 -0.000000469 39 1 -0.000001028 -0.000002283 -0.000001540 40 1 -0.000001097 -0.000001002 -0.000000807 41 1 -0.000001220 -0.000000520 -0.000000567 42 1 -0.000000926 0.000000782 0.000000420 43 1 -0.000000110 0.000001745 0.000001323 44 1 0.000001213 0.000001060 0.000000939 45 1 0.000001340 0.000000250 0.000000266 46 1 -0.000001964 0.000000722 -0.000000007 47 1 -0.000002076 0.000002011 0.000000873 48 1 -0.000001903 0.000001579 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001164 RMS 0.000000205 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 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= 2.50D-11 DEPred=-1.82D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00006 0.00276 0.00348 0.00402 0.00615 Eigenvalues --- 0.00672 0.00975 0.01033 0.01299 0.01582 Eigenvalues --- 0.01634 0.01826 0.01862 0.01871 0.01972 Eigenvalues --- 0.02007 0.02026 0.02100 0.02151 0.02163 Eigenvalues --- 0.02206 0.02217 0.02281 0.02360 0.02407 Eigenvalues --- 0.02432 0.02559 0.02585 0.02681 0.02961 Eigenvalues --- 0.03174 0.03734 0.03967 0.04240 0.04738 Eigenvalues --- 0.04858 0.05178 0.05266 0.05406 0.05479 Eigenvalues --- 0.05722 0.05967 0.06508 0.06800 0.07429 Eigenvalues --- 0.07583 0.08099 0.08755 0.08822 0.11060 Eigenvalues --- 0.11443 0.11666 0.13011 0.13823 0.13839 Eigenvalues --- 0.14311 0.14739 0.14988 0.15068 0.15519 Eigenvalues --- 0.15768 0.15786 0.15913 0.16108 0.16444 Eigenvalues --- 0.17692 0.18186 0.19284 0.19431 0.20040 Eigenvalues --- 0.20633 0.20753 0.21663 0.22167 0.22475 Eigenvalues --- 0.22646 0.22864 0.22904 0.23181 0.23838 Eigenvalues --- 0.24290 0.24665 0.25168 0.26640 0.27191 Eigenvalues --- 0.27477 0.28485 0.29510 0.29666 0.30519 Eigenvalues --- 0.30722 0.31952 0.32627 0.33780 0.34154 Eigenvalues --- 0.34213 0.34438 0.34658 0.34830 0.35211 Eigenvalues --- 0.35421 0.35490 0.35583 0.35658 0.35695 Eigenvalues --- 0.35779 0.36072 0.36187 0.36604 0.36735 Eigenvalues --- 0.37176 0.37653 0.37904 0.39282 0.40864 Eigenvalues --- 0.41683 0.42013 0.42401 0.43133 0.44069 Eigenvalues --- 0.45138 0.45801 0.46147 0.46983 0.47520 Eigenvalues --- 0.48451 0.48733 0.48911 0.49974 0.50645 Eigenvalues --- 0.51205 0.52196 0.52937 0.54806 0.59120 Eigenvalues --- 0.60150 0.65531 1.27135 Eigenvalue 1 is 6.06D-05 Eigenvector: D61 D58 D60 D57 D55 1 0.27203 0.27056 0.26517 0.26370 0.25150 D54 D62 D59 D56 D34 1 0.24464 0.24367 0.24220 0.22314 0.12478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-2.40780155D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02385 0.06679 0.28351 0.27489 0.35096 Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 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2.04351 D51 -1.06623 0.00000 -0.00001 0.00000 -0.00001 -1.06624 D52 -2.13098 0.00000 -0.00002 0.00000 -0.00002 -2.13100 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00712 0.00000 0.00000 0.00001 0.00000 1.00713 D55 3.10357 0.00000 0.00000 0.00001 0.00000 3.10357 D56 -1.08915 0.00000 0.00000 0.00001 0.00000 -1.08914 D57 -1.13146 0.00000 0.00000 0.00001 0.00000 -1.13146 D58 0.96498 0.00000 0.00000 0.00001 0.00000 0.96498 D59 3.05545 0.00000 -0.00001 0.00001 0.00000 3.05545 D60 3.08510 0.00000 -0.00001 0.00001 0.00000 3.08510 D61 -1.10165 0.00000 -0.00001 0.00001 0.00000 -1.10164 D62 0.98882 0.00000 -0.00001 0.00001 0.00000 0.98882 D63 2.36969 0.00000 -0.00001 0.00000 -0.00001 2.36968 D64 -0.78753 0.00000 0.00000 0.00000 0.00000 -0.78753 D65 -1.76453 0.00000 -0.00001 0.00000 -0.00001 -1.76454 D66 1.36143 0.00000 0.00001 0.00000 0.00000 1.36143 D67 0.30966 0.00000 -0.00001 0.00000 -0.00001 0.30965 D68 -2.84756 0.00000 0.00000 0.00000 0.00000 -2.84756 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10448 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83195 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82300 0.00000 -0.00001 0.00000 0.00000 2.82300 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00001 0.00000 0.00001 -3.10968 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10877 0.00000 -0.00001 0.00000 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.140976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927861 6.677463 2 9 0 -2.006629 10.812450 2.835601 3 9 0 2.412508 9.468881 0.000283 4 8 0 1.072992 8.393390 4.471687 5 7 0 1.117137 11.170054 5.084224 6 7 0 2.152193 10.906940 5.913875 7 7 0 2.698825 12.551850 4.461746 8 7 0 -0.511452 7.358168 6.486302 9 7 0 3.789859 4.281563 11.978326 10 6 0 3.071493 11.760101 5.502095 11 6 0 1.463180 12.146040 4.227227 12 6 0 -0.104856 10.396222 5.145463 13 6 0 -0.064427 9.169048 4.193659 14 6 0 -1.365219 8.319591 4.372331 15 6 0 -1.373923 7.104410 3.433676 16 6 0 -1.499468 7.859423 5.800518 17 6 0 -2.209284 7.235697 8.040674 18 6 0 -0.890996 7.007045 7.765402 19 6 0 2.997838 4.743925 11.268243 20 6 0 0.109622 6.428802 8.681403 21 6 0 -0.108411 6.398261 10.064245 22 6 0 0.832820 5.843353 10.916332 23 6 0 2.017462 5.315878 10.389506 24 6 0 2.251188 5.348611 9.010402 25 6 0 1.300487 5.902347 8.167273 26 6 0 0.062707 9.652298 2.751562 27 6 0 1.188249 9.325191 1.997438 28 6 0 1.313653 9.799298 0.701844 29 6 0 0.353468 10.599919 0.105925 30 6 0 -0.775090 10.932395 0.846878 31 6 0 -0.898895 10.457697 2.141351 32 1 0 4.042814 11.817546 5.972685 33 1 0 0.793153 12.525549 3.469292 34 1 0 0.904151 7.946041 5.320587 35 1 0 -2.219747 8.957266 4.136012 36 1 0 -2.757810 7.022111 8.945896 37 1 0 -1.011554 6.825386 10.485916 38 1 0 0.658244 5.825187 11.985886 39 1 0 3.169846 4.940054 8.605228 40 1 0 1.475255 5.923981 7.098110 41 1 0 1.961443 8.705063 2.430502 42 1 0 0.486040 10.953355 -0.909332 43 1 0 -1.558320 11.555705 0.432442 44 1 0 -0.946318 11.045118 4.900996 45 1 0 -0.210024 10.061575 6.177805 46 1 0 -0.494876 6.482310 3.614818 47 1 0 -2.270641 6.503220 3.600056 48 1 0 -1.365144 7.426832 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904437 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649053 4.244137 4.790035 0.000000 5 N 5.471991 3.865502 5.515290 2.843768 0.000000 6 N 5.994166 5.174988 6.091497 3.092331 1.352365 7 N 7.660710 5.273629 5.430592 4.465000 2.190565 8 N 2.553176 5.243591 7.421125 2.764204 4.375912 9 N 9.348825 12.642831 13.125504 8.979872 10.105612 10 C 7.269422 5.813394 5.996155 4.048516 2.083813 11 C 6.607072 3.969214 5.092687 3.780792 1.344149 12 C 4.096421 3.020836 5.802582 2.419222 1.447699 13 C 4.035569 2.883963 4.879498 1.404516 2.488619 14 C 2.848939 2.997881 5.891255 2.441350 3.846300 15 C 3.717705 3.808881 5.631693 2.954036 5.045706 16 C 1.733227 4.215248 7.178901 2.944225 4.280184 17 C 1.717993 6.318783 9.539180 4.985104 5.940105 18 C 2.539595 6.326823 8.790383 4.077715 5.343404 19 C 8.191564 11.531745 12.232527 7.950899 9.114508 20 C 3.986055 7.607122 9.481941 4.744407 6.036080 21 C 4.704283 8.679953 10.819753 6.054168 7.005183 22 C 6.078599 9.902152 11.610340 6.934971 7.903674 23 C 6.760585 10.171878 11.195510 6.736742 7.951603 24 C 6.292508 9.279586 9.908828 5.590953 7.112675 25 C 4.975487 7.966986 8.980895 4.462556 6.106353 26 C 5.265278 2.373851 3.622808 2.358888 2.976024 27 C 6.429403 3.622389 2.346930 2.646403 3.596780 28 C 7.599786 4.074760 1.344933 4.030658 4.595959 29 C 7.843674 3.614742 2.351606 4.944326 5.068699 30 C 6.923991 2.342242 3.608237 4.795956 4.646731 31 C 5.600113 1.354588 4.065380 3.685128 3.637629 32 H 8.070175 6.888199 6.621458 4.774692 3.125411 33 H 6.765009 3.342911 4.898933 4.261202 2.133151 34 H 4.126561 4.781642 5.735835 0.974299 3.239675 35 H 2.848934 2.275565 6.230874 3.357494 4.114649 36 H 2.453863 7.229568 10.618044 6.047644 6.865360 37 H 4.432327 8.684134 11.342873 6.555526 7.251603 38 H 6.777278 10.756490 12.649452 7.951785 8.741347 39 H 7.114969 9.724687 9.753405 5.780008 7.444729 40 H 4.914971 7.361361 7.988986 3.627381 5.630744 41 H 6.571628 4.511184 2.587053 2.247870 3.719042 42 H 8.877845 4.500864 2.596602 5.987762 6.030585 43 H 7.363395 2.555109 4.506559 5.765375 5.380137 44 H 4.130575 2.333292 6.146805 3.360592 2.075338 45 H 3.542150 3.868066 6.737264 2.709208 2.045972 46 H 4.208273 4.652170 5.517005 2.616230 5.170366 47 H 3.467233 4.384469 6.609493 3.938574 5.954758 48 H 4.613248 3.474533 4.914456 3.348390 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473976 6.432655 0.000000 9 N 9.129903 11.228845 7.624244 0.000000 10 C 1.320060 1.359439 5.760484 9.918979 0.000000 11 C 2.203381 1.321552 5.650338 11.284634 2.088278 12 C 2.438352 3.602059 3.345586 9.962222 3.475132 13 C 3.300426 4.376160 2.955560 9.967149 4.273119 14 C 4.630650 5.868259 2.474293 10.036516 5.726944 15 C 5.748401 6.878867 3.182259 10.375169 6.761326 16 C 4.757608 6.437145 1.302970 8.885008 6.016479 17 C 6.084717 8.072158 2.305148 7.760266 7.402784 18 C 5.281887 7.385514 1.379651 6.862024 6.589037 19 C 8.207748 10.362504 6.482001 1.159868 9.081883 20 C 5.646683 7.874084 2.463315 5.387437 6.877749 21 C 6.531775 8.782666 3.726330 4.831213 7.724916 22 C 7.239146 9.494608 4.871026 3.508718 8.326676 23 C 7.163058 9.378800 5.079504 2.595292 8.156334 24 C 6.363435 8.530962 4.247538 3.509226 7.354476 25 C 5.554202 7.739649 2.868484 4.831980 6.674797 26 C 3.992531 4.275658 4.420517 11.307945 4.589233 27 C 4.332389 4.331972 5.187299 11.481493 4.664548 28 C 5.394004 4.861286 6.538354 12.795937 5.475139 29 C 6.087853 5.318263 7.208762 13.881077 6.152425 30 C 5.851846 5.268586 6.681895 13.747053 6.095272 31 C 4.872668 4.765847 5.351243 12.525778 5.362353 32 H 2.099312 2.151382 6.394623 9.639645 1.080843 33 H 3.231543 2.148777 6.124228 12.220769 3.147861 34 H 3.267495 5.017164 1.925726 8.129034 4.390600 35 H 5.106456 6.100778 3.316512 10.930665 6.141603 36 H 6.956521 8.969977 3.347934 7.718692 8.263721 37 H 6.897242 9.102194 4.065818 5.634881 8.115489 38 H 8.057632 10.296828 5.827834 3.491396 9.115181 39 H 6.624404 8.679271 4.887646 3.492250 7.493474 40 H 5.166289 7.237140 2.525511 5.645479 6.257438 41 H 4.125352 4.412194 4.937494 10.680421 4.472152 42 H 7.023843 6.024955 8.283463 14.883539 6.960014 43 H 6.650933 5.945661 7.440731 14.656862 6.868648 44 H 3.262788 3.968658 4.036819 10.875000 4.124963 45 H 2.522771 4.196157 2.737597 9.113377 3.756318 46 H 5.645351 6.910595 3.002136 9.651451 6.643483 47 H 6.656423 7.875534 3.486559 10.576427 7.732460 48 H 6.074516 6.861001 4.184772 11.331403 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839256 3.921323 2.560290 1.535517 0.000000 16 C 5.443125 2.968061 2.521201 1.506484 2.487518 17 C 7.220862 4.774912 4.810175 3.917144 4.683962 18 C 6.668591 4.355298 4.256151 3.668869 4.359650 19 C 10.330653 8.891771 8.888696 8.909279 9.277102 20 C 7.372830 5.318768 5.261092 4.931363 5.495088 21 C 8.341321 6.338621 6.491762 6.137504 6.787091 22 C 9.212239 7.410181 7.553783 7.333968 7.902539 23 C 9.215858 7.603560 7.587471 7.528030 7.942538 24 C 8.348938 6.779902 6.569538 6.589145 6.879254 25 C 7.384723 5.594751 5.322024 5.229785 5.568156 26 C 3.218333 2.512422 1.526216 2.538104 3.003484 27 C 3.606208 3.567813 2.533173 3.629263 3.682306 28 C 4.237674 4.702577 3.806453 4.778950 4.684911 29 C 4.539503 5.064435 4.351045 5.133810 5.126050 30 C 4.231968 4.383439 3.849075 4.427620 4.658712 31 C 3.575022 3.107889 2.562991 3.125097 3.624954 32 H 3.131939 4.461796 5.200856 6.636539 7.615856 33 H 1.080476 2.854821 3.539244 4.812913 5.838342 34 H 4.375836 2.655589 1.924541 2.487724 3.075451 35 H 4.872428 2.749973 2.166467 1.092105 2.154476 36 H 8.144769 5.732895 5.869192 4.953813 5.683879 37 H 8.579328 6.487944 6.781026 6.303464 7.067054 38 H 10.039816 8.262450 8.510139 8.263334 8.882928 39 H 8.602665 7.243164 6.914251 7.064383 7.216317 40 H 6.852455 5.129378 4.619190 4.608375 4.789499 41 H 3.913669 3.807968 2.725464 3.871172 3.833160 42 H 5.362978 6.109018 5.433901 6.185453 6.093895 43 H 4.886548 5.066511 4.698362 5.102201 5.371726 44 H 2.733436 1.090361 2.190364 2.807750 4.226707 45 H 3.308982 1.090311 2.180513 2.762013 4.198776 46 H 6.023858 4.220627 2.781889 2.169545 1.092036 47 H 6.795306 4.715334 3.510896 2.171498 1.092344 48 H 5.800461 4.242357 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719573 1.400258 22 C 5.972911 4.411624 3.775458 2.453546 2.420883 23 C 6.316426 5.202702 4.266743 1.435425 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866642 6.243125 5.748522 10.258702 6.749529 27 C 4.882183 7.240851 6.554881 10.498116 7.363960 28 C 6.137852 8.534727 7.908919 11.833936 8.745473 29 C 6.585748 8.991437 8.551317 12.879546 9.539209 30 C 5.874217 8.214207 7.955362 12.693975 9.079915 31 C 4.527827 6.848389 6.598259 11.451283 7.747347 32 H 6.812728 8.022385 7.120199 8.897810 7.200397 33 H 5.697671 7.608856 7.193525 11.235565 8.050071 34 H 2.452595 4.194871 3.175120 7.071894 3.772052 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611423 2.940092 37 H 4.822888 2.753565 2.729237 4.584729 2.161153 38 H 6.859492 5.077101 4.648594 2.675414 3.403667 39 H 6.179936 5.875691 4.633378 2.675761 3.403989 40 H 3.778711 4.023041 2.686531 4.593560 2.150956 41 H 4.904081 7.143391 6.283377 9.740143 6.905387 42 H 7.650930 10.059242 9.629153 13.898182 10.611101 43 H 6.517837 8.773336 8.654937 13.585783 9.854569 44 H 3.356153 5.095523 4.951153 9.787912 6.059444 45 H 2.579628 3.931019 3.509179 8.029965 4.423485 46 H 2.771810 4.805725 4.202333 8.590457 5.102800 47 H 2.697411 4.501042 4.416714 9.468531 5.611709 48 H 3.440360 5.716468 5.412470 10.249629 6.538456 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042378 8.997989 7.904698 6.702549 27 C 8.678803 9.581034 9.337505 8.131709 7.056581 28 C 10.062001 10.964327 10.698000 9.472049 8.421343 29 C 10.818290 11.820305 11.680840 10.510342 9.378132 30 C 10.293818 11.396387 11.419518 10.343120 9.121272 31 C 8.937345 10.064358 10.147686 9.121933 7.867671 32 H 7.958781 8.392538 8.116776 7.367820 6.879401 33 H 9.047092 10.005584 10.068150 9.183583 8.136044 34 H 5.091483 5.978190 5.818175 4.709128 3.526668 35 H 6.793393 8.061474 8.385693 7.534675 6.162438 36 H 2.942653 4.262008 5.272425 5.281556 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026211 8.650749 7.392212 6.418927 42 H 11.896286 12.887152 12.719675 11.529528 10.419249 43 H 11.021484 12.176226 12.282704 11.252634 9.998043 44 H 6.996750 8.149108 8.469470 7.717607 6.493442 45 H 5.341780 6.429196 6.724713 6.024384 4.851680 46 H 6.461542 7.448701 7.319072 6.159421 4.927934 47 H 6.817037 7.974634 8.117527 7.145061 5.828677 48 H 7.844088 8.946226 8.938039 7.824651 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559244 5.492082 6.269243 7.036531 7.090106 33 H 3.050289 3.544678 3.919455 3.900463 3.445952 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758508 4.040211 4.998744 5.055823 4.099582 36 H 7.296779 8.316047 9.604893 10.031244 9.209539 37 H 8.304559 9.118247 10.487078 11.128999 10.480196 38 H 10.013700 10.597172 11.981349 12.807203 12.337566 39 H 8.131726 8.174293 9.461564 10.592649 10.567057 40 H 5.898145 6.137383 7.480402 8.486074 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993140 4.928733 4.988021 4.059298 45 H 3.461362 4.469104 5.690037 6.121688 5.431060 46 H 3.332406 3.678424 4.770597 5.476013 5.248168 47 H 4.010130 4.742977 5.666650 5.989812 5.425335 48 H 2.668727 3.205897 3.956612 4.270784 3.875396 31 32 33 34 35 31 C 0.000000 32 H 6.399125 0.000000 33 H 2.983700 4.162756 0.000000 34 H 4.434742 5.026429 4.940800 0.000000 35 H 2.823937 7.125605 4.717492 3.490635 0.000000 36 H 7.846060 8.836554 8.537586 5.235120 5.212420 37 H 9.101547 8.416505 9.218560 5.621959 6.806315 38 H 10.990893 9.139053 10.837224 6.998908 8.928230 39 H 9.422354 7.415677 9.463945 4.995818 8.072150 40 H 7.124650 6.526335 7.564012 2.752177 5.623867 41 H 3.367027 5.154290 4.127965 3.169632 4.522689 42 H 3.386795 7.794846 4.662452 6.930414 6.063097 43 H 2.135611 7.882611 3.961374 6.556478 4.572287 44 H 2.821871 5.161066 2.695776 3.633809 2.562411 45 H 4.113930 4.605664 3.796521 2.540018 3.070408 46 H 4.258878 7.390190 6.180690 2.647533 3.061409 47 H 4.432539 8.586684 6.758135 3.888607 2.512405 48 H 3.076591 7.833214 5.640904 3.742591 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789857 10.064660 7.332310 5.455031 42 H 11.095168 12.212067 13.878559 11.571061 9.507485 43 H 9.719628 11.124173 13.085644 11.528957 9.238508 44 H 5.985592 7.000124 8.945277 8.242327 6.075966 45 H 4.836516 5.447494 7.241180 6.598930 4.561448 46 H 5.816584 6.899033 8.475629 6.380669 4.040603 47 H 5.393013 7.007436 8.908437 7.556066 5.157871 48 H 6.714289 8.125816 9.936717 8.085662 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475965 5.984979 4.539077 0.000000 45 H 4.538465 7.176857 6.087654 1.771927 0.000000 46 H 3.518059 6.435866 6.082579 4.762065 4.411482 47 H 4.911874 6.909238 6.005730 4.906640 4.853125 48 H 3.563943 5.171996 4.573551 4.424021 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725561438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300997078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000027 0.000002 -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 7.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3660 3472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001804 0.000001060 2 9 0.000000602 0.000001896 0.000001145 3 9 -0.000001692 -0.000000575 -0.000000689 4 8 -0.000000486 -0.000000237 -0.000000353 5 7 0.000001538 -0.000000079 -0.000000113 6 7 0.000001794 -0.000001510 -0.000000167 7 7 0.000001777 -0.000001452 -0.000000292 8 7 -0.000000417 0.000000496 0.000000140 9 7 -0.000000168 -0.000003072 -0.000001999 10 6 0.000002110 -0.000001576 -0.000000739 11 6 0.000002083 -0.000000522 -0.000000132 12 6 0.000001102 0.000000183 0.000000486 13 6 -0.000000308 0.000000399 0.000000032 14 6 -0.000000681 0.000001198 0.000000758 15 6 -0.000001757 0.000001456 0.000000468 16 6 -0.000000164 0.000001260 0.000000763 17 6 0.000000230 0.000001294 0.000000886 18 6 0.000000078 0.000000366 0.000000324 19 6 0.000000027 -0.000002545 -0.000001488 20 6 0.000000052 -0.000000298 -0.000000190 21 6 0.000000424 -0.000000423 -0.000000173 22 6 0.000000256 -0.000000989 -0.000000560 23 6 0.000000144 -0.000001833 -0.000001101 24 6 -0.000000672 -0.000001655 -0.000001409 25 6 -0.000000550 -0.000000939 -0.000000704 26 6 -0.000000349 0.000000641 0.000000167 27 6 -0.000000998 -0.000000004 -0.000000122 28 6 -0.000000899 -0.000000064 -0.000000214 29 6 -0.000000812 0.000000682 0.000000139 30 6 -0.000000365 0.000001402 0.000000859 31 6 -0.000000165 0.000001170 0.000001126 32 1 0.000002246 -0.000002424 -0.000001009 33 1 0.000001823 -0.000000074 0.000000429 34 1 -0.000000446 -0.000000421 -0.000000232 35 1 -0.000000155 0.000001736 0.000001104 36 1 0.000000396 0.000001465 0.000001077 37 1 0.000000935 0.000000145 0.000000287 38 1 0.000000878 -0.000001126 -0.000000463 39 1 -0.000001027 -0.000002221 -0.000001643 40 1 -0.000001000 -0.000000946 -0.000000785 41 1 -0.000001067 -0.000000638 -0.000000679 42 1 -0.000001052 0.000000739 0.000000233 43 1 -0.000000094 0.000001949 0.000001137 44 1 0.000001363 0.000000922 0.000000792 45 1 0.000001282 0.000000224 0.000000492 46 1 -0.000002026 0.000000794 0.000000045 47 1 -0.000001978 0.000001927 0.000000768 48 1 -0.000001936 0.000001478 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000372 RMS 0.000000092 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 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 4.87D-11 DEPred=-5.14D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00000 0.00100 0.00173 0.00257 0.00458 Eigenvalues --- 0.00741 0.00774 0.00917 0.01234 0.01315 Eigenvalues --- 0.01438 0.01602 0.01652 0.01674 0.01817 Eigenvalues --- 0.01915 0.02009 0.02014 0.02093 0.02134 Eigenvalues --- 0.02173 0.02199 0.02225 0.02304 0.02347 Eigenvalues --- 0.02433 0.02450 0.02493 0.02622 0.02747 Eigenvalues --- 0.02878 0.03227 0.03540 0.04259 0.04604 Eigenvalues --- 0.04608 0.04756 0.05147 0.05401 0.05478 Eigenvalues --- 0.05596 0.05804 0.06066 0.06763 0.07316 Eigenvalues --- 0.07386 0.07814 0.08427 0.09531 0.10774 Eigenvalues --- 0.11103 0.11564 0.12174 0.12895 0.13528 Eigenvalues --- 0.14080 0.14210 0.14553 0.14898 0.15354 Eigenvalues --- 0.15498 0.15647 0.15771 0.15937 0.15969 Eigenvalues --- 0.16611 0.17627 0.18105 0.18791 0.19434 Eigenvalues --- 0.20085 0.21130 0.21502 0.21964 0.22188 Eigenvalues --- 0.22446 0.22788 0.22887 0.23302 0.23498 Eigenvalues --- 0.23919 0.24631 0.25037 0.25794 0.26737 Eigenvalues --- 0.26912 0.27619 0.28722 0.29578 0.29960 Eigenvalues --- 0.30631 0.31354 0.32075 0.33329 0.33746 Eigenvalues --- 0.34021 0.34283 0.34441 0.34642 0.34740 Eigenvalues --- 0.35100 0.35353 0.35496 0.35565 0.35597 Eigenvalues --- 0.35774 0.35918 0.36004 0.36042 0.36251 Eigenvalues --- 0.36760 0.37561 0.37791 0.39576 0.40398 Eigenvalues --- 0.40617 0.41032 0.42028 0.43120 0.43710 Eigenvalues --- 0.44538 0.44907 0.45899 0.46455 0.46689 Eigenvalues --- 0.47743 0.48392 0.48673 0.49308 0.49662 Eigenvalues --- 0.50400 0.51789 0.52869 0.54137 0.59402 Eigenvalues --- 0.62174 0.67999 1.26694 Eigenvalue 1 is 1.41D-06 Eigenvector: D55 D17 D61 D19 D54 1 -0.26001 -0.25607 -0.24703 -0.24632 -0.24341 D60 D56 D58 D62 D57 1 -0.23044 -0.22850 -0.22155 -0.21552 -0.20495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-6.35185953D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23607 0.14017 0.34801 0.25206 0.02370 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00001 -0.00001 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00001 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.237581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927840 6.677452 2 9 0 -2.006625 10.812460 2.835613 3 9 0 2.412485 9.468863 0.000266 4 8 0 1.072997 8.393394 4.471685 5 7 0 1.117149 11.170055 5.084230 6 7 0 2.152206 10.906930 5.913875 7 7 0 2.698841 12.551849 4.461758 8 7 0 -0.511450 7.358171 6.486302 9 7 0 3.789859 4.281588 11.978341 10 6 0 3.071507 11.760090 5.502100 11 6 0 1.463194 12.146044 4.227238 12 6 0 -0.104848 10.396227 5.145466 13 6 0 -0.064422 9.169053 4.193660 14 6 0 -1.365216 8.319597 4.372331 15 6 0 -1.373923 7.104421 3.433670 16 6 0 -1.499465 7.859422 5.800515 17 6 0 -2.209290 7.235673 8.040663 18 6 0 -0.890997 7.007037 7.765397 19 6 0 2.997838 4.743943 11.268254 20 6 0 0.109620 6.428798 8.681402 21 6 0 -0.108421 6.398250 10.064242 22 6 0 0.832812 5.843349 10.916333 23 6 0 2.017462 5.315887 10.389512 24 6 0 2.251195 5.348625 9.010409 25 6 0 1.300493 5.902356 8.167277 26 6 0 0.062707 9.652303 2.751563 27 6 0 1.188243 9.325189 1.997431 28 6 0 1.313638 9.799288 0.701835 29 6 0 0.353450 10.599909 0.105919 30 6 0 -0.775100 10.932394 0.846879 31 6 0 -0.898896 10.457702 2.141356 32 1 0 4.042831 11.817528 5.972687 33 1 0 0.793165 12.525561 3.469309 34 1 0 0.904158 7.946044 5.320585 35 1 0 -2.219743 8.957274 4.136014 36 1 0 -2.757819 7.022076 8.945880 37 1 0 -1.011570 6.825365 10.485911 38 1 0 0.658230 5.825178 11.985887 39 1 0 3.169858 4.940078 8.605239 40 1 0 1.475266 5.923995 7.098115 41 1 0 1.961437 8.705057 2.430491 42 1 0 0.486015 10.953339 -0.909341 43 1 0 -1.558330 11.555706 0.432447 44 1 0 -0.946306 11.045126 4.900996 45 1 0 -0.210021 10.061580 6.177807 46 1 0 -0.494882 6.482314 3.614813 47 1 0 -2.270646 6.503235 3.600042 48 1 0 -1.365138 7.426848 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727993 5.419685 0.000000 4 O 4.649058 4.244135 4.790037 0.000000 5 N 5.472010 3.865503 5.515309 2.843765 0.000000 6 N 5.994183 5.174987 6.091515 3.092323 1.352364 7 N 7.660729 5.273635 5.430627 4.464998 2.190565 8 N 2.553176 5.243586 7.421124 2.764207 4.375911 9 N 9.348825 12.642823 13.125519 8.979876 10.105598 10 C 7.269439 5.813397 5.996182 4.048510 2.083813 11 C 6.607091 3.969221 5.092715 3.780792 1.344150 12 C 4.096439 3.020832 5.802590 2.419222 1.447700 13 C 4.035576 2.883961 4.879499 1.404516 2.488620 14 C 2.848937 2.997878 5.891247 2.441352 3.846302 15 C 3.717695 3.808876 5.631673 2.954039 5.045707 16 C 1.733227 4.215245 7.178896 2.944228 4.280189 17 C 1.717993 6.318783 9.539178 4.985110 5.940122 18 C 2.539595 6.326819 8.790383 4.077720 5.343409 19 C 8.191564 11.531738 12.232541 7.950902 9.114497 20 C 3.986055 7.607117 9.481946 4.744412 6.036081 21 C 4.704283 8.679949 10.819762 6.054176 7.005189 22 C 6.078599 9.902146 11.610351 6.934977 7.903674 23 C 6.760585 10.171872 11.195521 6.736746 7.951595 24 C 6.292509 9.279581 9.908837 5.590955 7.112663 25 C 4.975487 7.966981 8.980900 4.462558 6.106345 26 C 5.265279 2.373850 3.622809 2.358889 2.976029 27 C 6.429402 3.622389 2.346930 2.646404 3.596792 28 C 7.599781 4.074760 1.344933 4.030660 4.595976 29 C 7.843668 3.614743 2.351606 4.944327 5.068716 30 C 6.923987 2.342242 3.608238 4.795957 4.646744 31 C 5.600113 1.354588 4.065380 3.685128 3.637635 32 H 8.070193 6.888201 6.621485 4.774684 3.125411 33 H 6.765026 3.342919 4.898965 4.261205 2.133151 34 H 4.126567 4.781640 5.735837 0.974300 3.239672 35 H 2.848935 2.275560 6.230864 3.357495 4.114652 36 H 2.453863 7.229569 10.618042 6.047651 6.865380 37 H 4.432327 8.684131 11.342883 6.555536 7.251616 38 H 6.777277 10.756484 12.649464 7.951791 8.741349 39 H 7.114970 9.724682 9.753413 5.780008 7.444712 40 H 4.914972 7.361357 7.988988 3.627380 5.630730 41 H 6.571628 4.511185 2.587052 2.247873 3.719054 42 H 8.877836 4.500864 2.596602 5.987763 6.030604 43 H 7.363391 2.555111 4.506558 5.765375 5.380149 44 H 4.130599 2.333285 6.146807 3.360591 2.075338 45 H 3.542169 3.868057 6.737274 2.709212 2.045973 46 H 4.208260 4.652170 5.516992 2.616238 5.170371 47 H 3.467220 4.384459 6.609467 3.938580 5.954760 48 H 4.613241 3.474529 4.914426 3.348387 5.237524 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473972 6.432654 0.000000 9 N 9.129885 11.228827 7.624244 0.000000 10 C 1.320060 1.359439 5.760480 9.918958 0.000000 11 C 2.203381 1.321552 5.650338 11.284619 2.088278 12 C 2.438352 3.602059 3.345587 9.962215 3.475132 13 C 3.300423 4.376163 2.955560 9.967148 4.273118 14 C 4.630648 5.868262 2.474294 10.036518 5.726943 15 C 5.748398 6.878869 3.182265 10.375183 6.761324 16 C 4.757610 6.437151 1.302970 8.885009 6.016482 17 C 6.084734 8.072176 2.305147 7.760265 7.402801 18 C 5.281892 7.385520 1.379650 6.862024 6.589042 19 C 8.207732 10.362489 6.482002 1.159868 9.081865 20 C 5.646682 7.874084 2.463316 5.387437 6.877748 21 C 6.531782 8.782672 3.726330 4.831212 7.724922 22 C 7.239146 9.494608 4.871027 3.508716 8.326674 23 C 7.163047 9.378789 5.079504 2.595292 8.156321 24 C 6.363416 8.530946 4.247539 3.509227 7.354456 25 C 5.554187 7.739638 2.868486 4.831981 6.674782 26 C 3.992532 4.275667 4.420517 11.307947 4.589237 27 C 4.332397 4.331991 5.187299 11.481501 4.664561 28 C 5.394018 4.861316 6.538353 12.795947 5.475161 29 C 6.087868 5.318295 7.208759 13.881084 6.152448 30 C 5.851856 5.268609 6.681892 13.747054 6.095289 31 C 4.872672 4.765860 5.351240 12.525777 5.362361 32 H 2.099312 2.151382 6.394618 9.639619 1.080843 33 H 3.231542 2.148778 6.124230 12.220757 3.147861 34 H 3.267485 5.017161 1.925730 8.129035 4.390592 35 H 5.106455 6.100782 3.316512 10.930665 6.141604 36 H 6.956542 8.969998 3.347934 7.718690 8.263743 37 H 6.897258 9.102208 4.065818 5.634879 8.115504 38 H 8.057635 10.296829 5.827834 3.491393 9.115184 39 H 6.624378 8.679248 4.887647 3.492252 7.493445 40 H 5.166267 7.237124 2.525513 5.645480 6.257416 41 H 4.125361 4.412212 4.937497 10.680432 4.472165 42 H 7.023861 6.024992 8.283460 14.883547 6.960042 43 H 6.650943 5.945683 7.440728 14.656862 6.868664 44 H 3.262790 3.968657 4.036822 10.874995 4.124964 45 H 2.522774 4.196157 2.737599 9.113372 3.756320 46 H 5.645351 6.910603 3.002141 9.651466 6.643486 47 H 6.656423 7.875536 3.486572 10.576451 7.732460 48 H 6.074508 6.860999 4.184776 11.331414 6.938683 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553552 0.000000 14 C 4.760531 2.549246 1.563830 0.000000 15 C 5.839260 3.921324 2.560290 1.535517 0.000000 16 C 5.443131 2.968067 2.521203 1.506484 2.487518 17 C 7.220879 4.774928 4.810181 3.917143 4.683956 18 C 6.668597 4.355305 4.256154 3.668869 4.359651 19 C 10.330641 8.891766 8.888695 8.909281 9.277114 20 C 7.372831 5.318772 5.261094 4.931365 5.495094 21 C 8.341327 6.338627 6.491766 6.137505 6.787095 22 C 9.212239 7.410183 7.553785 7.333969 7.902546 23 C 9.215850 7.603557 7.587471 7.528031 7.942549 24 C 8.348926 6.779897 6.569537 6.589148 6.879266 25 C 7.384716 5.594748 5.322023 5.229787 5.568168 26 C 3.218342 2.512422 1.526216 2.538101 3.003478 27 C 3.606226 3.567818 2.533174 3.629258 3.682293 28 C 4.237700 4.702584 3.806454 4.778941 4.684892 29 C 4.539531 5.064440 4.351045 5.133800 5.126030 30 C 4.231989 4.383441 3.849075 4.427613 4.658697 31 C 3.575035 3.107888 2.562990 3.125091 3.624945 32 H 3.131939 4.461797 5.200854 6.636538 7.615852 33 H 1.080476 2.854820 3.539249 4.812919 5.838347 34 H 4.375835 2.655589 1.924541 2.487727 3.075456 35 H 4.872433 2.749974 2.166468 1.092105 2.154475 36 H 8.144789 5.732914 5.869199 4.953813 5.683873 37 H 8.579340 6.487955 6.781031 6.303464 7.067056 38 H 10.039818 8.262453 8.510142 8.263334 8.882934 39 H 8.602648 7.243155 6.914248 7.064387 7.216332 40 H 6.852444 5.129372 4.619188 4.608378 4.789513 41 H 3.913686 3.807975 2.725465 3.871168 3.833149 42 H 5.363010 6.109024 5.433901 6.185443 6.093872 43 H 4.886568 5.066513 4.698362 5.102194 5.371712 44 H 2.733434 1.090361 2.190364 2.807754 4.226708 45 H 3.308981 1.090311 2.180514 2.762015 4.198779 46 H 6.023867 4.220632 2.781893 2.169545 1.092036 47 H 6.795310 4.715336 3.510896 2.171498 1.092344 48 H 5.800460 4.242353 2.824882 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503545 3.719572 1.400258 22 C 5.972911 4.411624 3.775458 2.453544 2.420883 23 C 6.316426 5.202701 4.266743 1.435425 2.792145 24 C 5.538499 4.939360 3.764804 2.453769 2.421025 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866641 6.243128 5.748523 10.258704 6.749531 27 C 4.882181 7.240853 6.554883 10.498123 7.363964 28 C 6.137847 8.534725 7.908919 11.833945 8.745476 29 C 6.585741 8.991434 8.551315 12.879551 9.539210 30 C 5.874212 8.214205 7.955360 12.693976 9.079915 31 C 4.527824 6.848388 6.598257 11.451281 7.747347 32 H 6.812730 8.022401 7.120203 8.897788 7.200395 33 H 5.697677 7.608871 7.193531 11.235555 8.050072 34 H 2.452599 4.194878 3.175125 7.071895 3.772057 35 H 2.120057 4.267353 4.329136 9.790003 5.699095 36 H 3.489689 1.079781 2.208798 6.611421 2.940090 37 H 4.822889 2.753566 2.729238 4.584728 2.161153 38 H 6.859491 5.077101 4.648594 2.675412 3.403667 39 H 6.179937 5.875690 4.633378 2.675763 3.403990 40 H 3.778713 4.023040 2.686530 4.593561 2.150957 41 H 4.904080 7.143394 6.283381 9.740154 6.905394 42 H 7.650923 10.059238 9.629150 13.898189 10.611102 43 H 6.517832 8.773334 8.654934 13.585783 9.854568 44 H 3.356163 5.095543 4.951163 9.787908 6.059450 45 H 2.579635 3.931038 3.509189 8.029961 4.423490 46 H 2.771806 4.805715 4.202332 8.590470 5.102805 47 H 2.697414 4.501037 4.416721 9.468553 5.611722 48 H 3.440359 5.716464 5.412471 10.249639 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005837 9.042381 8.997990 7.904699 6.702550 27 C 8.678810 9.581041 9.337512 8.131714 7.056584 28 C 10.062007 10.964334 10.698007 9.472054 8.421346 29 C 10.818294 11.820309 11.680844 10.510345 9.378134 30 C 10.293819 11.396388 11.419518 10.343121 9.121272 31 C 8.937345 10.064358 10.147684 9.121931 7.867669 32 H 7.958787 8.392537 8.116760 7.367796 6.879382 33 H 9.047096 10.005584 10.068144 9.183575 8.136039 34 H 5.091490 5.978195 5.818178 4.709128 3.526669 35 H 6.793393 8.061473 8.385693 7.534677 6.162440 36 H 2.942652 4.262007 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238922 9.026222 8.650759 7.392219 6.418932 42 H 11.896290 12.887158 12.719680 11.529532 10.419251 43 H 11.021483 12.176225 12.282703 11.252634 9.998042 44 H 6.996758 8.149112 8.469469 7.717603 6.493442 45 H 5.341788 6.429199 6.724711 6.024380 4.851679 46 H 6.461545 7.448708 7.319083 6.159435 4.927946 47 H 6.817046 7.974648 8.117547 7.145084 5.828698 48 H 7.844091 8.946231 8.938047 7.824661 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384315 32 H 5.559247 5.492093 6.269264 7.036554 7.090122 33 H 3.050301 3.544699 3.919485 3.900497 3.445979 34 H 3.196753 3.609168 4.993500 5.876991 5.634913 35 H 2.758504 4.040206 4.998735 5.055812 4.099573 36 H 7.296782 8.316049 9.604892 10.031242 9.209538 37 H 8.304564 9.118256 10.487085 11.129003 10.480198 38 H 10.013703 10.597180 11.981358 12.807208 12.337568 39 H 8.131726 8.174296 9.461568 10.592652 10.567057 40 H 5.898145 6.137384 7.480402 8.486074 8.320226 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752840 3.993141 4.928734 4.988021 4.059296 45 H 3.461363 4.469111 5.690044 6.121693 5.431061 46 H 3.332407 3.678419 4.770587 5.476001 5.248161 47 H 4.010122 4.742963 5.666627 5.989784 5.425312 48 H 2.668715 3.205876 3.956584 4.270756 3.875376 31 32 33 34 35 31 C 0.000000 32 H 6.399132 0.000000 33 H 2.983717 4.162757 0.000000 34 H 4.434742 5.026419 4.940801 0.000000 35 H 2.823930 7.125605 4.717497 3.490638 0.000000 36 H 7.846061 8.836576 8.537603 5.235127 5.212421 37 H 9.101548 8.416522 9.218569 5.621968 6.806315 38 H 10.990892 9.139056 10.837224 6.998914 8.928228 39 H 9.422353 7.415641 9.463932 4.995816 8.072152 40 H 7.124648 6.526309 7.564005 2.752174 5.623870 41 H 3.367027 5.154302 4.127984 3.169635 4.522686 42 H 3.386796 7.794875 4.662488 6.930414 6.063085 43 H 2.135611 7.882628 3.961399 6.556478 4.572278 44 H 2.821866 5.161067 2.695770 3.633811 2.562414 45 H 4.113927 4.605668 3.796518 2.540023 3.070406 46 H 4.258875 7.390190 6.180701 2.647542 3.061409 47 H 4.432525 8.586684 6.758138 3.888617 2.512402 48 H 3.076578 7.833205 5.640906 3.742592 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291908 4.957376 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472076 0.000000 41 H 8.219130 8.789869 10.064672 7.332316 5.455033 42 H 11.095164 12.212072 13.878565 11.571065 9.507485 43 H 9.719626 11.124173 13.085643 11.528956 9.238507 44 H 5.985616 7.000137 8.945282 8.242320 6.075963 45 H 4.836537 5.447507 7.241184 6.598924 4.561444 46 H 5.816572 6.899032 8.475634 6.380687 4.040618 47 H 5.393006 7.007441 8.908449 7.556093 5.157896 48 H 6.714285 8.125817 9.936721 8.085674 5.700161 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475968 5.984980 4.539075 0.000000 45 H 4.538475 7.176863 6.087653 1.771927 0.000000 46 H 3.518054 6.435851 6.082572 4.762069 4.411489 47 H 4.911863 6.909207 6.005707 4.906641 4.853129 48 H 3.563923 5.171966 4.573533 4.424018 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729718 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4717608866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4293045008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3673 3560. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001768 0.000001167 2 9 0.000000384 0.000002099 0.000001042 3 9 -0.000001687 -0.000000498 -0.000000649 4 8 -0.000000654 -0.000000793 0.000000056 5 7 0.000001206 -0.000000287 -0.000000623 6 7 0.000001836 -0.000001551 0.000000289 7 7 0.000001659 -0.000001687 -0.000000535 8 7 0.000000251 0.000000442 -0.000000420 9 7 -0.000000038 -0.000003205 -0.000001920 10 6 0.000002380 -0.000001499 -0.000000669 11 6 0.000001716 -0.000000437 -0.000000026 12 6 0.000001325 0.000000360 0.000000608 13 6 -0.000000296 0.000000626 0.000000202 14 6 -0.000000627 0.000001302 0.000000707 15 6 -0.000002198 0.000001422 0.000000374 16 6 -0.000000565 0.000001348 0.000000835 17 6 0.000000405 0.000001673 0.000001164 18 6 -0.000000739 0.000000092 0.000000756 19 6 -0.000000140 -0.000002392 -0.000001825 20 6 0.000000321 -0.000000395 -0.000000248 21 6 0.000000682 -0.000000293 0.000000013 22 6 -0.000000134 -0.000000827 -0.000000801 23 6 0.000000338 -0.000001964 -0.000001007 24 6 -0.000000686 -0.000001703 -0.000001115 25 6 -0.000000660 -0.000000990 -0.000000721 26 6 0.000000217 0.000000252 -0.000000219 27 6 -0.000001268 -0.000000035 0.000000212 28 6 -0.000001111 0.000000169 -0.000000439 29 6 -0.000000438 0.000000718 0.000000222 30 6 -0.000000481 0.000001179 0.000001254 31 6 -0.000000029 0.000001422 0.000000441 32 1 0.000002082 -0.000002466 -0.000001037 33 1 0.000002005 -0.000000057 0.000000414 34 1 -0.000000452 -0.000000075 -0.000000681 35 1 0.000000085 0.000001599 0.000001349 36 1 0.000000487 0.000001551 0.000000870 37 1 0.000000972 0.000000205 0.000000228 38 1 0.000000936 -0.000001093 -0.000000502 39 1 -0.000001058 -0.000002266 -0.000001660 40 1 -0.000000995 -0.000000978 -0.000000795 41 1 -0.000001101 -0.000000493 -0.000000553 42 1 -0.000001048 0.000000820 0.000000346 43 1 -0.000000181 0.000001884 0.000001146 44 1 0.000001327 0.000000970 0.000000788 45 1 0.000001306 0.000000029 0.000000540 46 1 -0.000001724 0.000000664 0.000000052 47 1 -0.000001826 0.000002010 0.000000827 48 1 -0.000001906 0.000001379 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000990 RMS 0.000000211 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 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= -7.55D-11 DEPred=-1.24D-11 R= 6.10D+00 Trust test= 6.10D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00303 0.00332 0.00432 0.00462 Eigenvalues --- 0.00676 0.00849 0.01076 0.01121 0.01253 Eigenvalues --- 0.01483 0.01600 0.01796 0.01804 0.01863 Eigenvalues --- 0.01911 0.02003 0.02094 0.02103 0.02149 Eigenvalues --- 0.02188 0.02204 0.02221 0.02315 0.02381 Eigenvalues --- 0.02398 0.02494 0.02620 0.02990 0.03028 Eigenvalues --- 0.03086 0.03461 0.03658 0.04154 0.04384 Eigenvalues --- 0.04817 0.05002 0.05181 0.05443 0.05558 Eigenvalues --- 0.05786 0.05929 0.06378 0.06541 0.07107 Eigenvalues --- 0.07439 0.07583 0.08145 0.08733 0.10124 Eigenvalues --- 0.10950 0.11703 0.12450 0.13293 0.13645 Eigenvalues --- 0.13896 0.14448 0.14800 0.15078 0.15389 Eigenvalues --- 0.15564 0.15742 0.15845 0.15927 0.16280 Eigenvalues --- 0.17643 0.18332 0.18961 0.19447 0.19851 Eigenvalues --- 0.20581 0.21026 0.21331 0.21811 0.22207 Eigenvalues --- 0.22418 0.22823 0.23064 0.23371 0.23885 Eigenvalues --- 0.24144 0.24836 0.25065 0.25978 0.26673 Eigenvalues --- 0.26974 0.28280 0.29014 0.29298 0.30234 Eigenvalues --- 0.31058 0.31797 0.32128 0.32654 0.33675 Eigenvalues --- 0.34064 0.34272 0.34369 0.34612 0.34858 Eigenvalues --- 0.35283 0.35388 0.35426 0.35591 0.35664 Eigenvalues --- 0.35723 0.35807 0.35892 0.36214 0.36588 Eigenvalues --- 0.37052 0.37316 0.37864 0.37988 0.39872 Eigenvalues --- 0.41163 0.41393 0.42494 0.42688 0.44503 Eigenvalues --- 0.44785 0.45149 0.46066 0.46717 0.46996 Eigenvalues --- 0.47915 0.48117 0.48932 0.49635 0.49689 Eigenvalues --- 0.50330 0.51122 0.52342 0.54115 0.58936 Eigenvalues --- 0.59827 0.63793 1.25913 Eigenvalue 1 is 4.17D-06 Eigenvector: D55 D61 D54 D60 D56 1 -0.30435 -0.29496 -0.28460 -0.27521 -0.27076 D58 D62 D57 D59 D13 1 -0.27039 -0.26136 -0.25064 -0.23680 0.19332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-2.38089355D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04676 0.15132 0.10889 0.30403 0.38901 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.902880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927839 6.677453 2 9 0 -2.006623 10.812465 2.835614 3 9 0 2.412489 9.468871 0.000270 4 8 0 1.072993 8.393388 4.471685 5 7 0 1.117141 11.170056 5.084226 6 7 0 2.152201 10.906932 5.913871 7 7 0 2.698827 12.551848 4.461749 8 7 0 -0.511447 7.358165 6.486301 9 7 0 3.789850 4.281576 11.978346 10 6 0 3.071499 11.760095 5.502092 11 6 0 1.463184 12.146042 4.227229 12 6 0 -0.104851 10.396221 5.145467 13 6 0 -0.064425 9.169049 4.193660 14 6 0 -1.365218 8.319592 4.372330 15 6 0 -1.373918 7.104418 3.433667 16 6 0 -1.499464 7.859418 5.800515 17 6 0 -2.209285 7.235682 8.040667 18 6 0 -0.890994 7.007036 7.765398 19 6 0 2.997833 4.743937 11.268258 20 6 0 0.109623 6.428797 8.681402 21 6 0 -0.108414 6.398262 10.064243 22 6 0 0.832816 5.843363 10.916335 23 6 0 2.017460 5.315884 10.389515 24 6 0 2.251188 5.348608 9.010409 25 6 0 1.300490 5.902341 8.167276 26 6 0 0.062708 9.652303 2.751564 27 6 0 1.188246 9.325192 1.997433 28 6 0 1.313643 9.799295 0.701838 29 6 0 0.353456 10.599918 0.105924 30 6 0 -0.775094 10.932403 0.846883 31 6 0 -0.898894 10.457707 2.141358 32 1 0 4.042825 11.817533 5.972675 33 1 0 0.793152 12.525558 3.469303 34 1 0 0.904156 7.946040 5.320585 35 1 0 -2.219747 8.957266 4.136015 36 1 0 -2.757812 7.022092 8.945887 37 1 0 -1.011558 6.825391 10.485909 38 1 0 0.658239 5.825207 11.985890 39 1 0 3.169844 4.940046 8.605237 40 1 0 1.475258 5.923968 7.098114 41 1 0 1.961441 8.705062 2.430493 42 1 0 0.486021 10.953351 -0.909335 43 1 0 -1.558323 11.555716 0.432451 44 1 0 -0.946315 11.045116 4.901000 45 1 0 -0.210017 10.061571 6.177809 46 1 0 -0.494856 6.482334 3.614792 47 1 0 -2.270621 6.503210 3.600057 48 1 0 -1.365161 7.426845 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727992 5.419684 0.000000 4 O 4.649052 4.244136 4.790038 0.000000 5 N 5.472004 3.865491 5.515303 2.843772 0.000000 6 N 5.994179 5.174978 6.091505 3.092328 1.352366 7 N 7.660721 5.273616 5.430610 4.465000 2.190562 8 N 2.553177 5.243591 7.421123 2.764202 4.375913 9 N 9.348823 12.642830 13.125527 8.979882 10.105613 10 C 7.269435 5.813383 5.996169 4.048516 2.083813 11 C 6.607085 3.969203 5.092701 3.780795 1.344150 12 C 4.096432 3.020830 5.802589 2.419223 1.447699 13 C 4.035571 2.883962 4.879499 1.404516 2.488621 14 C 2.848935 2.997884 5.891249 2.441350 3.846302 15 C 3.717700 3.808884 5.631672 2.954030 5.045704 16 C 1.733226 4.215250 7.178896 2.944223 4.280188 17 C 1.717992 6.318783 9.539177 4.985104 5.940113 18 C 2.539594 6.326823 8.790384 4.077716 5.343409 19 C 8.191562 11.531743 12.232546 7.950907 9.114508 20 C 3.986055 7.607120 9.481946 4.744410 6.036083 21 C 4.704280 8.679946 10.819757 6.054169 7.005182 22 C 6.078595 9.902143 11.610347 6.934972 7.903670 23 C 6.760584 10.171876 11.195524 6.736747 7.951603 24 C 6.292507 9.279589 9.908844 5.590962 7.112681 25 C 4.975487 7.966990 8.980906 4.462563 6.106360 26 C 5.265279 2.373852 3.622807 2.358889 2.976023 27 C 6.429403 3.622391 2.346929 2.646406 3.596786 28 C 7.599782 4.074761 1.344932 4.030661 4.595968 29 C 7.843669 3.614742 2.351604 4.944327 5.068705 30 C 6.923990 2.342242 3.608236 4.795957 4.646731 31 C 5.600114 1.354588 4.065380 3.685128 3.637624 32 H 8.070189 6.888187 6.621467 4.774687 3.125411 33 H 6.765019 3.342901 4.898956 4.261209 2.133151 34 H 4.126563 4.781642 5.735837 0.974299 3.239677 35 H 2.848930 2.275572 6.230870 3.357494 4.114652 36 H 2.453863 7.229568 10.618041 6.047645 6.865369 37 H 4.432322 8.684119 11.342871 6.555522 7.251596 38 H 6.777273 10.756476 12.649457 7.951783 8.741336 39 H 7.114968 9.724694 9.753426 5.780019 7.444739 40 H 4.914973 7.361372 7.989000 3.627394 5.630757 41 H 6.571629 4.511186 2.587051 2.247875 3.719050 42 H 8.877838 4.500862 2.596602 5.987763 6.030592 43 H 7.363394 2.555111 4.506557 5.765375 5.380135 44 H 4.130585 2.333280 6.146809 3.360591 2.075338 45 H 3.542165 3.868061 6.737270 2.709207 2.045974 46 H 4.208282 4.652160 5.516958 2.616208 5.170349 47 H 3.467222 4.384490 6.609473 3.938561 5.954758 48 H 4.613237 3.474533 4.914447 3.348402 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473973 6.432652 0.000000 9 N 9.129901 11.228845 7.624245 0.000000 10 C 1.320060 1.359438 5.760482 9.918979 0.000000 11 C 2.203383 1.321550 5.650339 11.284636 2.088279 12 C 2.438350 3.602057 3.345585 9.962219 3.475131 13 C 3.300423 4.376159 2.955559 9.967154 4.273118 14 C 4.630649 5.868258 2.474296 10.036522 5.726944 15 C 5.748394 6.878859 3.182266 10.375186 6.761319 16 C 4.757609 6.437146 1.302971 8.885009 6.016481 17 C 6.084726 8.072165 2.305149 7.760262 7.402794 18 C 5.281892 7.385517 1.379652 6.862023 6.589043 19 C 8.207744 10.362502 6.482002 1.159868 9.081882 20 C 5.646685 7.874085 2.463316 5.387436 6.877752 21 C 6.531775 8.782664 3.726328 4.831212 7.724917 22 C 7.239141 9.494602 4.871024 3.508717 8.326672 23 C 7.163055 9.378798 5.079504 2.595292 8.156333 24 C 6.363436 8.530965 4.247540 3.509229 7.354480 25 C 5.554204 7.739653 2.868487 4.831981 6.674801 26 C 3.992525 4.275654 4.420518 11.307953 4.589228 27 C 4.332389 4.331976 5.187300 11.481508 4.664550 28 C 5.394008 4.861298 6.538354 12.795954 5.475146 29 C 6.087856 5.318272 7.208760 13.881090 6.152430 30 C 5.851843 5.268585 6.681894 13.747060 6.095270 31 C 4.872662 4.765841 5.351243 12.525783 5.362348 32 H 2.099312 2.151383 6.394619 9.639643 1.080843 33 H 3.231544 2.148776 6.124231 12.220771 3.147861 34 H 3.267489 5.017162 1.925726 8.129041 4.390597 35 H 5.106457 6.100779 3.316513 10.930668 6.141605 36 H 6.956532 8.969984 3.347935 7.718685 8.263732 37 H 6.897237 9.102186 4.065812 5.634881 8.115485 38 H 8.057621 10.296815 5.827830 3.491395 9.115172 39 H 6.624408 8.679280 4.887647 3.492256 7.493481 40 H 5.166296 7.237150 2.525517 5.645481 6.257448 41 H 4.125353 4.412199 4.937497 10.680440 4.472155 42 H 7.023848 6.024968 8.283461 14.883554 6.960023 43 H 6.650930 5.945658 7.440731 14.656867 6.868645 44 H 3.262790 3.968658 4.036817 10.874996 4.124965 45 H 2.522771 4.196155 2.737595 9.113370 3.756318 46 H 5.645329 6.910568 3.002152 9.651481 6.643460 47 H 6.656415 7.875529 3.486552 10.576421 7.732453 48 H 6.074521 6.861005 4.184783 11.331431 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346222 1.553552 0.000000 14 C 4.760528 2.549246 1.563829 0.000000 15 C 5.839251 3.921321 2.560285 1.535517 0.000000 16 C 5.443129 2.968064 2.521201 1.506484 2.487520 17 C 7.220870 4.774917 4.810176 3.917143 4.683964 18 C 6.668596 4.355299 4.256152 3.668869 4.359655 19 C 10.330653 8.891768 8.888700 8.909285 9.277117 20 C 7.372833 5.318768 5.261094 4.931366 5.495097 21 C 8.341320 6.338616 6.491760 6.137503 6.787098 22 C 9.212234 7.410172 7.553780 7.333967 7.902548 23 C 9.215858 7.603556 7.587473 7.528033 7.942551 24 C 8.348944 6.779904 6.569544 6.589152 6.879267 25 C 7.384730 5.594754 5.322030 5.229792 5.568169 26 C 3.218331 2.512422 1.526217 2.538105 3.003477 27 C 3.606213 3.567818 2.533175 3.629262 3.682294 28 C 4.237684 4.702583 3.806455 4.778946 4.684894 29 C 4.539510 5.064439 4.351046 5.133804 5.126033 30 C 4.231967 4.383439 3.849075 4.427617 4.658702 31 C 3.575017 3.107887 2.562991 3.125096 3.624949 32 H 3.131940 4.461795 5.200852 6.636537 7.615846 33 H 1.080476 2.854823 3.539249 4.812917 5.838340 34 H 4.375838 2.655588 1.924541 2.487727 3.075452 35 H 4.872432 2.749977 2.166469 1.092105 2.154476 36 H 8.144777 5.732900 5.869192 4.953812 5.683882 37 H 8.579321 6.487932 6.781017 6.303457 7.067056 38 H 10.039806 8.262436 8.510133 8.263331 8.882937 39 H 8.602675 7.243168 6.914259 7.064392 7.216330 40 H 6.852469 5.129388 4.619202 4.608386 4.789513 41 H 3.913676 3.807974 2.725468 3.871173 3.833150 42 H 5.362989 6.109022 5.433901 6.185447 6.093875 43 H 4.886546 5.066511 4.698362 5.102199 5.371718 44 H 2.733439 1.090362 2.190362 2.807748 4.226702 45 H 3.308985 1.090311 2.180513 2.762016 4.198777 46 H 6.023835 4.220614 2.781869 2.169542 1.092036 47 H 6.795307 4.715336 3.510892 2.171498 1.092344 48 H 5.800465 4.242361 2.824892 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613638 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227568 0.000000 21 C 4.716924 3.034764 2.503543 3.719572 1.400258 22 C 5.972907 4.411621 3.775455 2.453546 2.420881 23 C 6.316426 5.202699 4.266743 1.435425 2.792144 24 C 5.538499 4.939359 3.764804 2.453770 2.421023 25 C 4.155893 3.756640 2.486858 3.720075 1.399873 26 C 3.866642 6.243126 5.748523 10.258708 6.749532 27 C 4.882183 7.240852 6.554884 10.498129 7.363965 28 C 6.137849 8.534725 7.908920 11.833950 8.745477 29 C 6.585744 8.991433 8.551316 12.879555 9.539211 30 C 5.874216 8.214205 7.955362 12.693980 9.079916 31 C 4.527827 6.848388 6.598259 11.451286 7.747348 32 H 6.812729 8.022395 7.120204 8.897807 7.200399 33 H 5.697675 7.608862 7.193529 11.235566 8.050074 34 H 2.452595 4.194874 3.175123 7.071900 3.772056 35 H 2.120057 4.267349 4.329134 9.790004 5.699094 36 H 3.489688 1.079781 2.208798 6.611418 2.940091 37 H 4.822881 2.753561 2.729233 4.584729 2.161152 38 H 6.859487 5.077097 4.648591 2.675414 3.403665 39 H 6.179938 5.875688 4.633378 2.675766 3.403988 40 H 3.778717 4.023041 2.686532 4.593562 2.150957 41 H 4.904082 7.143394 6.283382 9.740160 6.905395 42 H 7.650925 10.059237 9.629151 13.898194 10.611103 43 H 6.517837 8.773335 8.654937 13.585787 9.854570 44 H 3.356154 5.095526 4.951154 9.787907 6.059442 45 H 2.579632 3.931025 3.509181 8.029957 4.423482 46 H 2.771819 4.805743 4.202353 8.590486 5.102823 47 H 2.697406 4.501032 4.416704 9.468524 5.611699 48 H 3.440362 5.716468 5.412477 10.249655 6.538470 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005832 9.042377 8.997993 7.904706 6.702556 27 C 8.678806 9.581038 9.337515 8.131722 7.056591 28 C 10.062003 10.964330 10.698010 9.472062 8.421353 29 C 10.818289 11.820305 11.680846 10.510352 9.378140 30 C 10.293815 11.396384 11.419521 10.343128 9.121279 31 C 8.937341 10.064354 10.147687 9.121939 7.867677 32 H 7.958782 8.392535 8.116773 7.367820 6.879401 33 H 9.047089 10.005578 10.068151 9.183591 8.136052 34 H 5.091484 5.978191 5.818180 4.709135 3.526675 35 H 6.793388 8.061469 8.385693 7.534680 6.162443 36 H 2.942650 4.262003 5.272421 5.281552 4.281342 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146829 1.083860 2.157616 3.408536 3.873015 39 H 3.873251 3.408644 2.157055 1.083982 2.147628 40 H 3.395718 3.872731 3.390733 2.142424 1.083569 41 H 8.238918 9.026219 8.650762 7.392228 6.418939 42 H 11.896285 12.887153 12.719683 11.529539 10.419258 43 H 11.021479 12.176221 12.282706 11.252642 9.998049 44 H 6.996743 8.149098 8.469466 7.717607 6.493444 45 H 5.341772 6.429185 6.724706 6.024382 4.851681 46 H 6.461566 7.448727 7.319099 6.159447 4.927959 47 H 6.817027 7.974625 8.117519 7.145052 5.828668 48 H 7.844099 8.946241 8.938061 7.824676 6.542598 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428910 1.384943 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394886 2.378961 2.720486 2.394076 1.384315 32 H 5.559236 5.492079 6.269245 7.036533 7.090102 33 H 3.050294 3.544692 3.919474 3.900480 3.445958 34 H 3.196754 3.609170 4.993501 5.876991 5.634913 35 H 2.758511 4.040213 4.998742 5.055820 4.099582 36 H 7.296779 8.316048 9.604891 10.031240 9.209536 37 H 8.304552 9.118244 10.487073 11.128990 10.480185 38 H 10.013695 10.597173 11.981350 12.807199 12.337559 39 H 8.131738 8.174309 9.461581 10.592664 10.567069 40 H 5.898159 6.137397 7.480416 8.486087 8.320239 41 H 2.146051 1.081635 2.145981 3.402898 3.867492 42 H 3.908209 3.404896 2.147715 1.083161 2.162210 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752840 3.993142 4.928736 4.988022 4.059296 45 H 3.461363 4.469109 5.690042 6.121691 5.431061 46 H 3.332378 3.678386 4.770555 5.475973 5.248139 47 H 4.010132 4.742969 5.666639 5.989805 5.425340 48 H 2.668732 3.205900 3.956606 4.270772 3.875387 31 32 33 34 35 31 C 0.000000 32 H 6.399117 0.000000 33 H 2.983700 4.162757 0.000000 34 H 4.434743 5.026422 4.940805 0.000000 35 H 2.823939 7.125606 4.717497 3.490638 0.000000 36 H 7.846059 8.836566 8.537591 5.235122 5.212416 37 H 9.101536 8.416504 9.218549 5.621956 6.806304 38 H 10.990884 9.139044 10.837212 6.998907 8.928222 39 H 9.422364 7.415680 9.463957 4.995827 8.072156 40 H 7.124662 6.526340 7.564029 2.752189 5.623877 41 H 3.367028 5.154288 4.127979 3.169636 4.522692 42 H 3.386795 7.794852 4.662470 6.930415 6.063092 43 H 2.135611 7.882607 3.961376 6.556479 4.572287 44 H 2.821865 5.161068 2.695776 3.633808 2.562411 45 H 4.113929 4.605664 3.796523 2.540017 3.070412 46 H 4.258854 7.390163 6.180670 2.647527 3.061407 47 H 4.432548 8.586672 6.758142 3.888597 2.512415 48 H 3.076588 7.833217 5.640910 3.742607 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726897 2.457342 0.000000 39 H 6.291904 4.957376 4.303543 0.000000 40 H 4.747528 4.298137 4.956575 2.472073 0.000000 41 H 8.219130 8.789859 10.064666 7.332329 5.455047 42 H 11.095163 12.212059 13.878556 11.571077 9.507498 43 H 9.719626 11.124161 13.085635 11.528968 9.238521 44 H 5.985596 7.000110 8.945261 8.242331 6.075975 45 H 4.836523 5.447482 7.241164 6.598931 4.561455 46 H 5.816604 6.899053 8.475655 6.380692 4.040626 47 H 5.393004 7.007425 8.908429 7.556055 5.157861 48 H 6.714287 8.125818 9.936730 8.085690 5.700178 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475969 5.984981 4.539075 0.000000 45 H 4.538471 7.176861 6.087654 1.771930 0.000000 46 H 3.518022 6.435824 6.082554 4.762050 4.411476 47 H 4.911862 6.909229 6.005741 4.906643 4.853125 48 H 3.563952 5.171980 4.573541 4.424018 4.756351 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729717 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723663738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299099487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000005 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3658 3551. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000002300 0.000001338 2 9 0.000000359 0.000001803 0.000001174 3 9 -0.000000714 -0.000000758 -0.000001232 4 8 -0.000000047 -0.000000156 -0.000000962 5 7 0.000001980 -0.000002024 0.000000536 6 7 0.000001253 -0.000000012 -0.000000977 7 7 0.000004092 -0.000000078 -0.000001219 8 7 -0.000001233 0.000000556 0.000000192 9 7 0.000000186 -0.000003087 -0.000001780 10 6 0.000001825 -0.000003093 -0.000000394 11 6 0.000000152 -0.000000741 0.000001319 12 6 0.000000423 0.000000209 0.000000005 13 6 0.000000464 0.000001602 0.000000273 14 6 -0.000000197 0.000001320 0.000000394 15 6 -0.000001703 0.000000789 0.000000431 16 6 -0.000000161 0.000000776 0.000000431 17 6 0.000000185 0.000000818 0.000000886 18 6 0.000000618 0.000000738 0.000000182 19 6 -0.000000460 -0.000002513 -0.000002041 20 6 -0.000000333 -0.000000168 -0.000000479 21 6 0.000000373 0.000000297 -0.000000812 22 6 0.000001384 -0.000001640 -0.000000059 23 6 -0.000000343 -0.000001487 -0.000001080 24 6 -0.000000047 -0.000002030 -0.000000699 25 6 -0.000001500 -0.000000928 -0.000000757 26 6 -0.000000673 0.000000436 -0.000000151 27 6 -0.000001781 -0.000000067 0.000000808 28 6 -0.000001488 0.000000207 -0.000000090 29 6 -0.000000917 0.000001077 0.000000023 30 6 -0.000000866 0.000001295 0.000001123 31 6 0.000000692 0.000000930 0.000000790 32 1 0.000002151 -0.000002118 -0.000001039 33 1 0.000001943 -0.000000068 0.000000094 34 1 -0.000000679 -0.000000510 0.000000128 35 1 -0.000000118 0.000001959 0.000001198 36 1 0.000000367 0.000001357 0.000000987 37 1 0.000000901 -0.000000003 0.000000391 38 1 0.000000970 -0.000001390 -0.000000632 39 1 -0.000001021 -0.000002068 -0.000001292 40 1 -0.000000945 -0.000000789 -0.000000824 41 1 -0.000001110 -0.000000729 -0.000000552 42 1 -0.000000868 0.000000750 0.000000151 43 1 -0.000000053 0.000001827 0.000001208 44 1 0.000001660 0.000000810 0.000001206 45 1 0.000001300 0.000000475 0.000000214 46 1 -0.000002101 0.000000593 -0.000000030 47 1 -0.000002229 0.000001915 0.000000755 48 1 -0.000001873 0.000001619 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004092 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001519 RMS 0.000000279 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 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= 6.28D-11 DEPred=-3.90D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00195 0.00319 0.00402 0.00527 Eigenvalues --- 0.00759 0.00863 0.01120 0.01180 0.01364 Eigenvalues --- 0.01560 0.01608 0.01694 0.01817 0.01896 Eigenvalues --- 0.01934 0.01993 0.02041 0.02113 0.02151 Eigenvalues --- 0.02185 0.02203 0.02243 0.02320 0.02378 Eigenvalues --- 0.02383 0.02548 0.02624 0.02753 0.02907 Eigenvalues --- 0.03235 0.03367 0.03601 0.03857 0.04476 Eigenvalues --- 0.04926 0.05117 0.05213 0.05442 0.05539 Eigenvalues --- 0.05634 0.05813 0.06332 0.06611 0.06914 Eigenvalues --- 0.07849 0.07939 0.08516 0.09130 0.10148 Eigenvalues --- 0.11117 0.11716 0.12576 0.13553 0.13657 Eigenvalues --- 0.14182 0.14380 0.14985 0.15164 0.15440 Eigenvalues --- 0.15682 0.15744 0.15898 0.16009 0.16231 Eigenvalues --- 0.17610 0.18073 0.19217 0.19355 0.19860 Eigenvalues --- 0.20448 0.21117 0.21571 0.21905 0.22228 Eigenvalues --- 0.22644 0.22686 0.23060 0.23324 0.23995 Eigenvalues --- 0.24235 0.24412 0.25602 0.26255 0.26755 Eigenvalues --- 0.27500 0.28270 0.29004 0.29288 0.30423 Eigenvalues --- 0.30975 0.32084 0.32161 0.33037 0.33874 Eigenvalues --- 0.33998 0.34138 0.34401 0.34705 0.34978 Eigenvalues --- 0.35237 0.35353 0.35485 0.35580 0.35672 Eigenvalues --- 0.35716 0.35797 0.36044 0.36335 0.36502 Eigenvalues --- 0.36846 0.37592 0.38030 0.38711 0.40181 Eigenvalues --- 0.41144 0.42178 0.42758 0.43374 0.44099 Eigenvalues --- 0.45235 0.45507 0.46174 0.46777 0.46940 Eigenvalues --- 0.47752 0.48408 0.49229 0.49862 0.50005 Eigenvalues --- 0.50383 0.51271 0.52726 0.54551 0.58453 Eigenvalues --- 0.59884 0.66548 1.26505 Eigenvalue 1 is 9.01D-05 Eigenvector: D74 D76 D5 D73 A84 1 -0.24494 -0.21752 -0.21262 -0.20977 0.20088 D36 D106 D101 D75 D16 1 0.20039 0.19605 -0.18769 -0.18235 -0.17211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-4.08476455D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11211 0.16840 0.34936 0.18262 0.18751 Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13838 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00001 -3.10969 D102 0.02724 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.511441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927849 6.677458 2 9 0 -2.006623 10.812463 2.835606 3 9 0 2.412496 9.468863 0.000273 4 8 0 1.072993 8.393392 4.471686 5 7 0 1.117140 11.170056 5.084226 6 7 0 2.152195 10.906941 5.913879 7 7 0 2.698827 12.551854 4.461753 8 7 0 -0.511449 7.358172 6.486303 9 7 0 3.789854 4.281564 11.978333 10 6 0 3.071494 11.760103 5.502102 11 6 0 1.463184 12.146043 4.227231 12 6 0 -0.104853 10.396224 5.145464 13 6 0 -0.064425 9.169051 4.193659 14 6 0 -1.365218 8.319595 4.372331 15 6 0 -1.373924 7.104416 3.433673 16 6 0 -1.499466 7.859424 5.800517 17 6 0 -2.209284 7.235688 8.040671 18 6 0 -0.890994 7.007043 7.765401 19 6 0 2.997836 4.743927 11.268247 20 6 0 0.109624 6.428802 8.681403 21 6 0 -0.108413 6.398258 10.064243 22 6 0 0.832817 5.843351 10.916332 23 6 0 2.017463 5.315879 10.389509 24 6 0 2.251192 5.348615 9.010404 25 6 0 1.300492 5.902351 8.167275 26 6 0 0.062707 9.652300 2.751561 27 6 0 1.188245 9.325186 1.997434 28 6 0 1.313646 9.799288 0.701838 29 6 0 0.353462 10.599911 0.105920 30 6 0 -0.775091 10.932396 0.846877 31 6 0 -0.898893 10.457702 2.141352 32 1 0 4.042814 11.817550 5.972694 33 1 0 0.793159 12.525551 3.469294 34 1 0 0.904153 7.946043 5.320586 35 1 0 -2.219745 8.957271 4.136015 36 1 0 -2.757812 7.022094 8.945890 37 1 0 -1.011558 6.825380 10.485914 38 1 0 0.658239 5.825182 11.985886 39 1 0 3.169851 4.940060 8.605232 40 1 0 1.475262 5.923987 7.098112 41 1 0 1.961438 8.705056 2.430497 42 1 0 0.486030 10.953342 -0.909338 43 1 0 -1.558320 11.555708 0.432442 44 1 0 -0.946315 11.045120 4.900997 45 1 0 -0.210021 10.061575 6.177805 46 1 0 -0.494875 6.482318 3.614809 47 1 0 -2.270640 6.503223 3.600057 48 1 0 -1.365152 7.426840 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649054 4.244137 4.790035 0.000000 5 N 5.472000 3.865496 5.515304 2.843768 0.000000 6 N 5.994174 5.174984 6.091514 3.092333 1.352365 7 N 7.660719 5.273623 5.430619 4.465002 2.190564 8 N 2.553176 5.243592 7.421122 2.764203 4.375909 9 N 9.348824 12.642834 13.125513 8.979878 10.105614 10 C 7.269429 5.813389 5.996180 4.048519 2.083813 11 C 6.607081 3.969208 5.092706 3.780793 1.344149 12 C 4.096430 3.020832 5.802588 2.419222 1.447699 13 C 4.035573 2.883963 4.879498 1.404517 2.488620 14 C 2.848938 2.997885 5.891250 2.441350 3.846300 15 C 3.717699 3.808885 5.631680 2.954037 5.045707 16 C 1.733226 4.215252 7.178897 2.944225 4.280185 17 C 1.717993 6.318789 9.539177 4.985105 5.940111 18 C 2.539595 6.326826 8.790381 4.077716 5.343405 19 C 8.191563 11.531747 12.232534 7.950903 9.114509 20 C 3.986055 7.607123 9.481940 4.744408 6.036079 21 C 4.704282 8.679955 10.819755 6.054170 7.005185 22 C 6.078598 9.902153 11.610343 6.934974 7.903676 23 C 6.760585 10.171880 11.195514 6.736745 7.951603 24 C 6.292508 9.279588 9.908831 5.590956 7.112673 25 C 4.975487 7.966988 8.980895 4.462557 6.106351 26 C 5.265280 2.373851 3.622808 2.358889 2.976027 27 C 6.429402 3.622389 2.346930 2.646403 3.596788 28 C 7.599784 4.074760 1.344933 4.030659 4.595970 29 C 7.843674 3.614742 2.351606 4.944326 5.068708 30 C 6.923993 2.342241 3.608237 4.795956 4.646735 31 C 5.600117 1.354588 4.065380 3.685128 3.637629 32 H 8.070182 6.888194 6.621486 4.774696 3.125411 33 H 6.765019 3.342904 4.898948 4.261201 2.133151 34 H 4.126562 4.781643 5.735835 0.974300 3.239675 35 H 2.848934 2.275571 6.230870 3.357493 4.114648 36 H 2.453863 7.229575 10.618042 6.047646 6.865369 37 H 4.432326 8.684135 11.342874 6.555528 7.251606 38 H 6.777277 10.756491 12.649456 7.951788 8.741349 39 H 7.114969 9.724689 9.753408 5.780010 7.444727 40 H 4.914971 7.361364 7.988984 3.627381 5.630739 41 H 6.571626 4.511184 2.587053 2.247870 3.719051 42 H 8.877843 4.500863 2.596602 5.987762 6.030595 43 H 7.363398 2.555109 4.506558 5.765374 5.380140 44 H 4.130585 2.333286 6.146811 3.360591 2.075338 45 H 3.542160 3.868062 6.737269 2.709207 2.045972 46 H 4.208271 4.652171 5.516984 2.616228 5.170364 47 H 3.467222 4.384478 6.609480 3.938573 5.954758 48 H 4.613240 3.474535 4.914446 3.348396 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473972 6.432652 0.000000 9 N 9.129904 11.228847 7.624246 0.000000 10 C 1.320060 1.359439 5.760480 9.918980 0.000000 11 C 2.203382 1.321551 5.650335 11.284636 2.088278 12 C 2.438352 3.602058 3.345583 9.962224 3.475132 13 C 3.300428 4.376162 2.955559 9.967154 4.273121 14 C 4.630650 5.868260 2.474294 10.036519 5.726945 15 C 5.748402 6.878869 3.182263 10.375177 6.761329 16 C 4.757608 6.437146 1.302970 8.885009 6.016479 17 C 6.084722 8.072164 2.305148 7.760264 7.402789 18 C 5.281887 7.385515 1.379651 6.862024 6.589037 19 C 8.207747 10.362504 6.482003 1.159868 9.081883 20 C 5.646681 7.874082 2.463316 5.387437 6.877747 21 C 6.531776 8.782667 3.726330 4.831213 7.724917 22 C 7.239147 9.494609 4.871026 3.508717 8.326676 23 C 7.163057 9.378799 5.079505 2.595292 8.156332 24 C 6.363431 8.530959 4.247540 3.509228 7.354473 25 C 5.554197 7.739646 2.868486 4.831981 6.674793 26 C 3.992535 4.275664 4.420517 11.307950 4.589238 27 C 4.332400 4.331987 5.187297 11.481500 4.664563 28 C 5.394017 4.861307 6.538352 12.795945 5.475158 29 C 6.087864 5.318280 7.208760 13.881084 6.152440 30 C 5.851851 5.268595 6.681894 13.747058 6.095280 31 C 4.872670 4.765850 5.351243 12.525782 5.362356 32 H 2.099312 2.151382 6.394620 9.639645 1.080842 33 H 3.231543 2.148776 6.124226 12.220771 3.147860 34 H 3.267495 5.017165 1.925725 8.129039 4.390601 35 H 5.106454 6.100778 3.316511 10.930666 6.141602 36 H 6.956529 8.969985 3.347934 7.718688 8.263729 37 H 6.897244 9.102195 4.065816 5.634880 8.115491 38 H 8.057633 10.296829 5.827834 3.491393 9.115183 39 H 6.624400 8.679268 4.887647 3.492253 7.493470 40 H 5.166282 7.237135 2.525513 5.645480 6.257432 41 H 4.125365 4.412211 4.937492 10.680429 4.472169 42 H 7.023856 6.024976 8.283461 14.883546 6.960032 43 H 6.650937 5.945667 7.440731 14.656866 6.868653 44 H 3.262788 3.968658 4.036817 10.875002 4.124963 45 H 2.522769 4.196156 2.737594 9.113378 3.756317 46 H 5.645351 6.910594 3.002145 9.651464 6.643484 47 H 6.656423 7.875536 3.486560 10.576429 7.732462 48 H 6.074521 6.861007 4.184777 11.331415 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839257 3.921322 2.560290 1.535517 0.000000 16 C 5.443126 2.968062 2.521202 1.506484 2.487519 17 C 7.220868 4.774918 4.810178 3.917144 4.683960 18 C 6.668592 4.355299 4.256152 3.668869 4.359652 19 C 10.330653 8.891773 8.888699 8.909282 9.277109 20 C 7.372829 5.318768 5.261093 4.931364 5.495092 21 C 8.341323 6.338623 6.491764 6.137504 6.787093 22 C 9.212240 7.410182 7.553785 7.333968 7.902542 23 C 9.215857 7.603560 7.587473 7.528032 7.942544 24 C 8.348936 6.779902 6.569540 6.589147 6.879261 25 C 7.384721 5.594750 5.322025 5.229787 5.568163 26 C 3.218336 2.512423 1.526217 2.538103 3.003481 27 C 3.606219 3.567817 2.533173 3.629260 3.682298 28 C 4.237689 4.702582 3.806453 4.778946 4.684900 29 C 4.539516 5.064439 4.351045 5.133806 5.126041 30 C 4.231974 4.383440 3.849075 4.427618 4.658706 31 C 3.575023 3.107888 2.562991 3.125097 3.624952 32 H 3.131939 4.461796 5.200858 6.636540 7.615859 33 H 1.080476 2.854821 3.539244 4.812913 5.838341 34 H 4.375836 2.655588 1.924541 2.487725 3.075453 35 H 4.872428 2.749971 2.166467 1.092105 2.154476 36 H 8.144777 5.732903 5.869195 4.953813 5.683876 37 H 8.579330 6.487946 6.781027 6.303463 7.067055 38 H 10.039818 8.262452 8.510142 8.263334 8.882931 39 H 8.602662 7.243163 6.914253 7.064386 7.216325 40 H 6.852451 5.129376 4.619191 4.608377 4.789508 41 H 3.913681 3.807973 2.725464 3.871168 3.833152 42 H 5.362994 6.109023 5.433901 6.185449 6.093884 43 H 4.886553 5.066512 4.698362 5.102200 5.371722 44 H 2.733437 1.090361 2.190363 2.807749 4.226705 45 H 3.308982 1.090311 2.180513 2.762012 4.198776 46 H 6.023855 4.220626 2.781886 2.169544 1.092037 47 H 6.795308 4.715334 3.510895 2.171498 1.092344 48 H 5.800464 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411622 3.775457 2.453545 2.420882 23 C 6.316427 5.202701 4.266743 1.435424 2.792145 24 C 5.538499 4.939359 3.764804 2.453769 2.421024 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866642 6.243127 5.748523 10.258706 6.749530 27 C 4.882181 7.240851 6.554881 10.498121 7.363960 28 C 6.137849 8.534726 7.908918 11.833942 8.745472 29 C 6.585746 8.991437 8.551316 12.879550 9.539209 30 C 5.874217 8.214209 7.955362 12.693978 9.079916 31 C 4.527828 6.848391 6.598260 11.451286 7.747348 32 H 6.812728 8.022389 7.120199 8.897809 7.200395 33 H 5.697672 7.608863 7.193527 11.235566 8.050071 34 H 2.452595 4.194873 3.175121 7.071897 3.772053 35 H 2.120056 4.267352 4.329135 9.790003 5.699093 36 H 3.489688 1.079781 2.208798 6.611420 2.940092 37 H 4.822887 2.753564 2.729236 4.584728 2.161153 38 H 6.859491 5.077100 4.648593 2.675413 3.403667 39 H 6.179938 5.875690 4.633378 2.675763 3.403989 40 H 3.778713 4.023040 2.686531 4.593561 2.150956 41 H 4.904078 7.143390 6.283376 9.740149 6.905387 42 H 7.650927 10.059241 9.629152 13.898187 10.611101 43 H 6.517838 8.773339 8.654938 13.585787 9.854570 44 H 3.356154 5.095529 4.951155 9.787913 6.059444 45 H 2.579628 3.931025 3.509180 8.029965 4.423484 46 H 2.771813 4.805728 4.202340 8.590469 5.102809 47 H 2.697409 4.501035 4.416712 9.468532 5.611708 48 H 3.440360 5.716466 5.412472 10.249639 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005835 9.042381 8.997992 7.904700 6.702550 27 C 8.678805 9.581036 9.337509 8.131712 7.056581 28 C 10.062002 10.964329 10.698003 9.472051 8.421344 29 C 10.818291 11.820307 11.680843 10.510344 9.378133 30 C 10.293819 11.396389 11.419520 10.343122 9.121273 31 C 8.937346 10.064360 10.147688 9.121934 7.867672 32 H 7.958781 8.392538 8.116774 7.367816 6.879396 33 H 9.047094 10.005586 10.068150 9.183582 8.136042 34 H 5.091484 5.978192 5.818178 4.709130 3.526669 35 H 6.793391 8.061473 8.385693 7.534676 6.162439 36 H 2.942652 4.262006 5.272424 5.281554 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238913 9.026214 8.650753 7.392214 6.418927 42 H 11.896288 12.887155 12.719679 11.529530 10.419250 43 H 11.021485 12.176227 12.282706 11.252636 9.998044 44 H 6.996751 8.149109 8.469471 7.717606 6.493441 45 H 5.341781 6.429196 6.724713 6.024382 4.851678 46 H 6.461550 7.448711 7.319083 6.159433 4.927946 47 H 6.817034 7.974632 8.117528 7.145064 5.828679 48 H 7.844091 8.946231 8.938047 7.824661 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559250 5.492098 6.269263 7.036548 7.090114 33 H 3.050290 3.544686 3.919467 3.900475 3.445958 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758508 4.040209 4.998741 5.055821 4.099582 36 H 7.296781 8.316047 9.604892 10.031244 9.209541 37 H 8.304560 9.118248 10.487079 11.128999 10.480196 38 H 10.013703 10.597175 11.981353 12.807206 12.337568 39 H 8.131729 8.174295 9.461566 10.592652 10.567059 40 H 5.898146 6.137382 7.480401 8.486074 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993143 4.928737 4.988025 4.059299 45 H 3.461363 4.469107 5.690041 6.121692 5.431061 46 H 3.332398 3.678409 4.770580 5.475997 5.248157 47 H 4.010130 4.742970 5.666641 5.989805 5.425333 48 H 2.668727 3.205892 3.956604 4.270775 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399128 0.000000 33 H 2.983700 4.162756 0.000000 34 H 4.434742 5.026431 4.940799 0.000000 35 H 2.823938 7.125604 4.717492 3.490635 0.000000 36 H 7.846064 8.836561 8.537595 5.235121 5.212420 37 H 9.101547 8.416507 9.218563 5.621961 6.806312 38 H 10.990894 9.139054 10.837227 6.998911 8.928228 39 H 9.422356 7.415672 9.463942 4.995820 8.072152 40 H 7.124651 6.526329 7.564009 2.752176 5.623869 41 H 3.367027 5.154310 4.127972 3.169632 4.522687 42 H 3.386795 7.794866 4.662466 6.930414 6.063094 43 H 2.135611 7.882617 3.961378 6.556478 4.572287 44 H 2.821869 5.161065 2.695778 3.633809 2.562408 45 H 4.113929 4.605662 3.796522 2.540017 3.070405 46 H 4.258871 7.390192 6.180685 2.647535 3.061409 47 H 4.432541 8.586686 6.758136 3.888606 2.512408 48 H 3.076589 7.833222 5.640904 3.742597 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291907 4.957375 4.303540 0.000000 40 H 4.747529 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789859 10.064664 7.332313 5.455029 42 H 11.095168 12.212068 13.878563 11.571064 9.507484 43 H 9.719631 11.124174 13.085646 11.528959 9.238509 44 H 5.985601 7.000125 8.945278 8.242326 6.075965 45 H 4.836525 5.447496 7.241181 6.598928 4.561445 46 H 5.816586 6.899039 8.475638 6.380682 4.040616 47 H 5.393004 7.007431 8.908434 7.556070 5.157875 48 H 6.714285 8.125816 9.936721 8.085674 5.700162 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475969 5.984984 4.539078 0.000000 45 H 4.538469 7.176862 6.087655 1.771928 0.000000 46 H 3.518043 6.435848 6.082570 4.762062 4.411482 47 H 4.911865 6.909229 6.005730 4.906640 4.853123 48 H 3.563940 5.171984 4.573545 4.424019 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720518347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295954233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000010 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001964 0.000001262 2 9 0.000000307 0.000001809 0.000001308 3 9 -0.000001597 -0.000000560 -0.000000682 4 8 -0.000000484 -0.000000370 -0.000000242 5 7 0.000001475 -0.000000460 0.000000114 6 7 0.000001678 -0.000001196 -0.000000482 7 7 0.000002225 -0.000001473 -0.000000288 8 7 -0.000000175 0.000000392 0.000000239 9 7 -0.000000076 -0.000003089 -0.000001947 10 6 0.000001998 -0.000001665 -0.000000787 11 6 0.000002006 -0.000000517 0.000000026 12 6 0.000000972 0.000000339 0.000000498 13 6 0.000000014 0.000000263 0.000000308 14 6 -0.000000521 0.000001296 0.000000667 15 6 -0.000001616 0.000001349 0.000000550 16 6 -0.000000304 0.000001047 0.000000608 17 6 0.000000206 0.000001273 0.000000781 18 6 -0.000000108 0.000000435 0.000000186 19 6 -0.000000104 -0.000002466 -0.000001700 20 6 -0.000000076 -0.000000330 -0.000000191 21 6 0.000000507 -0.000000334 0.000000033 22 6 0.000000731 -0.000001119 -0.000000627 23 6 -0.000000265 -0.000001701 -0.000001066 24 6 -0.000000589 -0.000001728 -0.000001048 25 6 -0.000000503 -0.000001046 -0.000000807 26 6 -0.000000417 0.000000469 0.000000443 27 6 -0.000000727 -0.000000072 -0.000000365 28 6 -0.000001098 0.000000058 -0.000000167 29 6 -0.000000906 0.000000684 0.000000334 30 6 -0.000000277 0.000001363 0.000000646 31 6 -0.000000077 0.000001368 0.000000706 32 1 0.000002389 -0.000002473 -0.000001029 33 1 0.000001610 0.000000044 0.000000384 34 1 -0.000000439 -0.000000241 -0.000000437 35 1 -0.000000381 0.000001846 0.000001039 36 1 0.000000455 0.000001508 0.000001042 37 1 0.000000900 0.000000177 0.000000296 38 1 0.000000892 -0.000001051 -0.000000522 39 1 -0.000001022 -0.000002267 -0.000001682 40 1 -0.000001006 -0.000000978 -0.000000843 41 1 -0.000001105 -0.000000612 -0.000000634 42 1 -0.000001009 0.000000799 0.000000284 43 1 -0.000000066 0.000001893 0.000001178 44 1 0.000001417 0.000000915 0.000000887 45 1 0.000001239 0.000000242 0.000000397 46 1 -0.000002066 0.000000816 0.000000048 47 1 -0.000002057 0.000001885 0.000000768 48 1 -0.000001959 0.000001516 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000318 RMS 0.000000062 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 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= -1.54D-10 DEPred=-6.51D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00017 0.00110 0.00185 0.00309 0.00455 Eigenvalues --- 0.00672 0.00942 0.01136 0.01202 0.01391 Eigenvalues --- 0.01518 0.01559 0.01614 0.01717 0.01850 Eigenvalues --- 0.01887 0.01965 0.02040 0.02118 0.02144 Eigenvalues --- 0.02167 0.02206 0.02253 0.02333 0.02369 Eigenvalues --- 0.02426 0.02547 0.02721 0.02790 0.02933 Eigenvalues --- 0.03176 0.03498 0.03873 0.04225 0.04688 Eigenvalues --- 0.04982 0.05074 0.05378 0.05438 0.05493 Eigenvalues --- 0.05613 0.06223 0.06586 0.06868 0.07220 Eigenvalues --- 0.07409 0.08412 0.08914 0.09512 0.10666 Eigenvalues --- 0.11554 0.12045 0.12602 0.13654 0.14177 Eigenvalues --- 0.14220 0.14353 0.14544 0.15256 0.15510 Eigenvalues --- 0.15784 0.15825 0.15887 0.16169 0.16582 Eigenvalues --- 0.17507 0.17942 0.18325 0.19631 0.19823 Eigenvalues --- 0.20694 0.21253 0.21459 0.21722 0.22218 Eigenvalues --- 0.22268 0.22531 0.23470 0.23751 0.24094 Eigenvalues --- 0.24330 0.25543 0.25626 0.26653 0.27188 Eigenvalues --- 0.27769 0.28645 0.29203 0.29998 0.30582 Eigenvalues --- 0.31182 0.31994 0.32547 0.33416 0.33678 Eigenvalues --- 0.34098 0.34364 0.34481 0.34853 0.35014 Eigenvalues --- 0.35166 0.35414 0.35455 0.35614 0.35671 Eigenvalues --- 0.35710 0.35803 0.36079 0.36099 0.36666 Eigenvalues --- 0.36872 0.37125 0.37703 0.39448 0.40990 Eigenvalues --- 0.41417 0.42262 0.43245 0.43927 0.44296 Eigenvalues --- 0.44821 0.45578 0.45964 0.46598 0.47439 Eigenvalues --- 0.47786 0.48697 0.49093 0.49532 0.50333 Eigenvalues --- 0.51337 0.51722 0.52907 0.53860 0.58984 Eigenvalues --- 0.60695 0.64495 1.26931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-2.28473673D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.51297 0.10721 0.16110 0.16680 0.05192 Iteration 1 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 -0.00001 -0.00001 1.84115 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 -0.00001 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78673 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71257 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 -0.00001 -0.00001 2.11307 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 A21 1.91350 0.00000 0.00000 0.00002 0.00002 1.91352 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86968 A24 1.91498 0.00000 0.00000 -0.00001 -0.00001 1.91497 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00001 0.00000 1.92756 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94416 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92289 0.00000 0.00000 0.00001 0.00001 1.92290 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00001 0.00001 1.92879 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 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-0.00001 -0.00001 2.09850 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08786 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09575 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 A85 3.14186 0.00000 0.00000 -0.00002 -0.00002 3.14184 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 -0.00003 -0.00003 3.12757 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26510 0.00000 0.00000 -0.00005 -0.00005 1.26506 D6 -0.84828 0.00000 0.00000 -0.00003 -0.00003 -0.84831 D7 -2.94935 0.00000 0.00000 -0.00003 -0.00003 -2.94938 D8 0.00506 0.00000 0.00000 0.00000 0.00001 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08672 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 -0.00002 -0.00002 -3.14008 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06781 0.00000 0.00000 -0.00002 -0.00001 0.06780 D14 -1.58220 0.00000 0.00000 -0.00002 -0.00001 -1.58222 D15 2.55937 0.00000 0.00000 -0.00001 0.00000 2.55937 D16 0.51570 0.00000 0.00000 -0.00002 -0.00001 0.51569 D17 1.48648 0.00000 0.00000 -0.00002 -0.00002 1.48646 D18 -0.65513 0.00000 0.00000 -0.00001 -0.00001 -0.65514 D19 -2.69881 0.00000 0.00000 -0.00002 -0.00002 -2.69882 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D23 -3.13532 0.00000 0.00000 0.00000 0.00000 -3.13532 D24 0.00409 0.00000 0.00000 -0.00001 -0.00001 0.00408 D25 3.13775 0.00000 0.00000 0.00001 0.00001 3.13776 D26 -0.00854 0.00000 0.00000 0.00002 0.00002 -0.00852 D27 -3.13582 0.00000 0.00000 0.00003 0.00003 -3.13579 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13628 0.00000 0.00000 0.00001 0.00001 -3.13627 D30 0.95313 0.00000 0.00000 0.00002 0.00002 0.95315 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D105 -0.02209 0.00000 0.00000 0.00001 0.00001 -0.02209 D106 3.10877 0.00000 0.00000 0.00002 0.00003 3.10879 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00191 D109 3.13915 0.00000 0.00000 0.00001 0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 -0.00001 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 -0.00002 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.298526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927840 6.677437 2 9 0 -2.006621 10.812460 2.835639 3 9 0 2.412472 9.468924 0.000236 4 8 0 1.073006 8.393365 4.471640 5 7 0 1.117166 11.170039 5.084227 6 7 0 2.152221 10.906917 5.913875 7 7 0 2.698849 12.551835 4.461753 8 7 0 -0.511438 7.358176 6.486313 9 7 0 3.789895 4.281630 11.978352 10 6 0 3.071515 11.760088 5.502099 11 6 0 1.463206 12.146030 4.227232 12 6 0 -0.104821 10.396205 5.145469 13 6 0 -0.064398 9.169049 4.193642 14 6 0 -1.365192 8.319599 4.372328 15 6 0 -1.373930 7.104422 3.433669 16 6 0 -1.499443 7.859429 5.800518 17 6 0 -2.209299 7.235650 8.040648 18 6 0 -0.891004 7.007014 7.765395 19 6 0 2.997835 4.743960 11.268294 20 6 0 0.109610 6.428781 8.681411 21 6 0 -0.108435 6.398249 10.064250 22 6 0 0.832790 5.843357 10.916352 23 6 0 2.017445 5.315888 10.389549 24 6 0 2.251180 5.348609 9.010447 25 6 0 1.300482 5.902325 8.167300 26 6 0 0.062718 9.652317 2.751550 27 6 0 1.188253 9.325230 1.997408 28 6 0 1.313630 9.799330 0.701812 29 6 0 0.353420 10.599931 0.105904 30 6 0 -0.775125 10.932405 0.846880 31 6 0 -0.898897 10.457717 2.141362 32 1 0 4.042833 11.817535 5.972690 33 1 0 0.793180 12.525530 3.469289 34 1 0 0.904178 7.946034 5.320548 35 1 0 -2.219713 8.957291 4.136017 36 1 0 -2.757847 7.022044 8.945851 37 1 0 -1.011584 6.825374 10.485908 38 1 0 0.658213 5.825210 11.985907 39 1 0 3.169846 4.940057 8.605289 40 1 0 1.475266 5.923953 7.098140 41 1 0 1.961464 8.705120 2.430462 42 1 0 0.485962 10.953355 -0.909360 43 1 0 -1.558372 11.555699 0.432454 44 1 0 -0.946284 11.045106 4.901012 45 1 0 -0.209974 10.061541 6.177806 46 1 0 -0.494885 6.482311 3.614778 47 1 0 -2.270649 6.503236 3.600075 48 1 0 -1.365182 7.426841 2.390100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904405 0.000000 3 F 8.728002 5.419685 0.000000 4 O 4.649071 4.244128 4.790036 0.000000 5 N 5.472004 3.865496 5.515303 2.843788 0.000000 6 N 5.994182 5.174981 6.091525 3.092360 1.352364 7 N 7.660719 5.273625 5.430606 4.465013 2.190561 8 N 2.553176 5.243575 7.421166 2.764234 4.375900 9 N 9.348844 12.642806 13.125570 8.979898 10.105574 10 C 7.269436 5.813388 5.996187 4.048544 2.083808 11 C 6.607082 3.969212 5.092690 3.780805 1.344151 12 C 4.096432 3.020832 5.802588 2.419233 1.447696 13 C 4.035588 2.883956 4.879494 1.404513 2.488613 14 C 2.848937 2.997866 5.891255 2.441335 3.846286 15 C 3.717676 3.808870 5.631712 2.954024 5.045706 16 C 1.733230 4.215225 7.178915 2.944232 4.280170 17 C 1.717995 6.318763 9.539209 4.985143 5.940136 18 C 2.539596 6.326809 8.790429 4.077760 5.343425 19 C 8.191580 11.531736 12.232623 7.950951 9.114499 20 C 3.986059 7.607110 9.482007 4.744460 6.036094 21 C 4.704285 8.679930 10.819815 6.054220 7.005191 22 C 6.078601 9.902129 11.610415 6.935024 7.903676 23 C 6.760595 10.171872 11.195606 6.736801 7.951606 24 C 6.292516 9.279590 9.908931 5.591011 7.112682 25 C 4.975495 7.966993 8.980985 4.462615 6.106371 26 C 5.265284 2.373851 3.622804 2.358887 2.976024 27 C 6.429418 3.622390 2.346925 2.646408 3.596779 28 C 7.599788 4.074766 1.344928 4.030662 4.595976 29 C 7.843658 3.614750 2.351604 4.944329 5.068730 30 C 6.923968 2.342249 3.608235 4.795956 4.646756 31 C 5.600099 1.354592 4.065377 3.685125 3.637632 32 H 8.070190 6.888190 6.621500 4.774721 3.125403 33 H 6.765011 3.342904 4.898905 4.261197 2.133154 34 H 4.126585 4.781624 5.735840 0.974296 3.239664 35 H 2.848931 2.275531 6.230858 3.357478 4.114623 36 H 2.453859 7.229543 10.618072 6.047687 6.865401 37 H 4.432324 8.684098 11.342920 6.555572 7.251610 38 H 6.777282 10.756459 12.649521 7.951835 8.741340 39 H 7.114979 9.724700 9.753522 5.780063 7.444733 40 H 4.914985 7.361383 7.989081 3.627439 5.630763 41 H 6.571658 4.511181 2.587045 2.247878 3.719023 42 H 8.877822 4.500871 2.596603 5.987765 6.030626 43 H 7.363358 2.555118 4.506556 5.765373 5.380170 44 H 4.130578 2.333282 6.146804 3.360599 2.075332 45 H 3.542174 3.868061 6.737269 2.709217 2.045968 46 H 4.208268 4.652160 5.517019 2.616222 5.170375 47 H 3.467175 4.384460 6.609521 3.938559 5.954750 48 H 4.613213 3.474531 4.914491 3.348394 5.237548 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473962 6.432643 0.000000 9 N 9.129857 11.228800 7.624244 0.000000 10 C 1.320061 1.359435 5.760475 9.918935 0.000000 11 C 2.203386 1.321549 5.650329 11.284597 2.088275 12 C 2.438343 3.602052 3.345568 9.962185 3.475122 13 C 3.300422 4.376147 2.955579 9.967153 4.273113 14 C 4.630635 5.868241 2.474301 10.036519 5.726929 15 C 5.748403 6.878867 3.182282 10.375204 6.761333 16 C 4.757593 6.437129 1.302968 8.885009 6.016465 17 C 6.084753 8.072189 2.305146 7.760288 7.402822 18 C 5.281912 7.385536 1.379650 6.862036 6.589065 19 C 8.207734 10.362495 6.482010 1.159867 9.081877 20 C 5.646700 7.874101 2.463317 5.387446 6.877772 21 C 6.531789 8.782678 3.726326 4.831236 7.724935 22 C 7.239152 9.494615 4.871024 3.508747 8.326688 23 C 7.163060 9.378807 5.079512 2.595296 8.156344 24 C 6.363438 8.530973 4.247549 3.509209 7.354490 25 C 5.554218 7.739671 2.868497 4.831971 6.674822 26 C 3.992536 4.275650 4.420542 11.307962 4.589234 27 C 4.332399 4.331960 5.187343 11.481537 4.664554 28 C 5.394033 4.861304 6.538391 12.795986 5.475170 29 C 6.087894 5.318307 7.208785 13.881113 6.152473 30 C 5.851875 5.268620 6.681904 13.747068 6.095306 31 C 4.872675 4.765850 5.351250 12.525781 5.362359 32 H 2.099309 2.151377 6.394614 9.639596 1.080840 33 H 3.231548 2.148779 6.124215 12.220734 3.147861 34 H 3.267488 5.017149 1.925761 8.129057 4.390595 35 H 5.106431 6.100746 3.316514 10.930664 6.141575 36 H 6.956572 8.970020 3.347934 7.718733 8.263774 37 H 6.897256 9.102204 4.065806 5.634911 8.115507 38 H 8.057629 10.296824 5.827830 3.491436 9.115184 39 H 6.624401 8.679280 4.887659 3.492212 7.493483 40 H 5.166303 7.237162 2.525533 5.645458 6.257462 41 H 4.125345 4.412154 4.937553 10.680479 4.472136 42 H 7.023896 6.025020 8.283484 14.883582 6.960080 43 H 6.650969 5.945710 7.440731 14.656869 6.868691 44 H 3.262779 3.968650 4.036796 10.874959 4.124950 45 H 2.522754 4.196148 2.737561 9.113323 3.756303 46 H 5.645366 6.910602 3.002187 9.651513 6.643502 47 H 6.656415 7.875529 3.486562 10.576448 7.732458 48 H 6.074541 6.861025 4.184801 11.331450 6.938721 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346210 1.553550 0.000000 14 C 4.760511 2.549230 1.563829 0.000000 15 C 5.839255 3.921318 2.560297 1.535517 0.000000 16 C 5.443112 2.968045 2.521212 1.506488 2.487521 17 C 7.220891 4.774934 4.810206 3.917147 4.683943 18 C 6.668612 4.355308 4.256183 3.668874 4.359651 19 C 10.330648 8.891756 8.888722 8.909296 9.277147 20 C 7.372847 5.318771 5.261123 4.931373 5.495105 21 C 8.341332 6.338617 6.491788 6.137508 6.787102 22 C 9.212244 7.410171 7.553807 7.333973 7.902560 23 C 9.215866 7.603553 7.587502 7.528046 7.942578 24 C 8.348951 6.779898 6.569572 6.589164 6.879299 25 C 7.384746 5.594756 5.322062 5.229804 5.568194 26 C 3.218324 2.512426 1.526216 2.538107 3.003501 27 C 3.606193 3.567816 2.533174 3.629273 3.682339 28 C 4.237683 4.702589 3.806454 4.778951 4.684928 29 C 4.539536 5.064454 4.351045 5.133801 5.126046 30 C 4.231996 4.383455 3.849074 4.427608 4.658701 31 C 3.575023 3.107893 2.562988 3.125090 3.624956 32 H 3.131934 4.461783 5.200850 6.636524 7.615865 33 H 1.080478 2.854822 3.539222 4.812889 5.838326 34 H 4.375823 2.655573 1.924532 2.487712 3.075451 35 H 4.872399 2.749952 2.166459 1.092108 2.154476 36 H 8.144808 5.732924 5.869224 4.953812 5.683851 37 H 8.579335 6.487938 6.781046 6.303460 7.067053 38 H 10.039812 8.262434 8.510160 8.263337 8.882948 39 H 8.602677 7.243159 6.914285 7.064406 7.216372 40 H 6.852481 5.129389 4.619234 4.608402 4.789548 41 H 3.913631 3.807960 2.725463 3.871189 3.833212 42 H 5.363027 6.109042 5.433901 6.185440 6.093881 43 H 4.886590 5.066532 4.698361 5.102182 5.371702 44 H 2.733434 1.090363 2.190362 2.807736 4.226697 45 H 3.308983 1.090311 2.180514 2.762000 4.198766 46 H 6.023864 4.220631 2.781899 2.169549 1.092036 47 H 6.795302 4.715322 3.510901 2.171497 1.092346 48 H 5.800481 4.242368 2.824906 2.173993 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734871 6.613657 5.702174 0.000000 20 C 3.596575 2.537509 1.474676 4.227579 0.000000 21 C 4.716923 3.034771 2.503546 3.719584 1.400257 22 C 5.972908 4.411628 3.775460 2.453560 2.420883 23 C 6.316432 5.202710 4.266752 1.435429 2.792150 24 C 5.538505 4.939363 3.764808 2.453765 2.421024 25 C 4.155899 3.756642 2.486861 3.720077 1.399872 26 C 3.866652 6.243148 5.748552 10.258742 6.749565 27 C 4.882205 7.240888 6.554930 10.498187 7.364020 28 C 6.137865 8.534752 7.908959 11.834012 8.745528 29 C 6.585748 8.991445 8.551341 12.879607 9.539248 30 C 5.874209 8.214204 7.955373 12.694012 9.079937 31 C 4.527822 6.848390 6.598269 11.451306 7.747364 32 H 6.812714 8.022423 7.120229 8.897803 7.200423 33 H 5.697652 7.608878 7.193540 11.235560 8.050083 34 H 2.452604 4.194917 3.175171 7.071941 3.772108 35 H 2.120060 4.267353 4.329138 9.790012 5.699098 36 H 3.489687 1.079780 2.208801 6.611450 2.940101 37 H 4.822879 2.753569 2.729235 4.584742 2.161150 38 H 6.859488 5.077109 4.648597 2.675425 3.403668 39 H 6.179947 5.875693 4.633383 2.675749 3.403989 40 H 3.778728 4.023044 2.686537 4.593558 2.150957 41 H 4.904115 7.143444 6.283442 9.740232 6.905465 42 H 7.650926 10.059245 9.629175 13.898250 10.611141 43 H 6.517821 8.773320 8.654937 13.585810 9.854580 44 H 3.356133 5.095534 4.951154 9.787890 6.059438 45 H 2.579607 3.931048 3.509184 8.029930 4.423474 46 H 2.771831 4.805732 4.202361 8.590533 5.102847 47 H 2.697400 4.500987 4.416685 9.468556 5.611698 48 H 3.440365 5.716449 5.412476 10.249688 6.538481 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399697 0.000000 24 C 2.789270 2.426743 1.399152 0.000000 25 C 2.414416 2.789175 2.407558 1.386118 0.000000 26 C 8.005862 9.042410 8.998033 7.904749 6.702600 27 C 8.678857 9.581094 9.337581 8.131792 7.056660 28 C 10.062050 10.964386 10.698077 9.472135 8.421421 29 C 10.818322 11.820346 11.680901 10.510412 9.378195 30 C 10.293830 11.396406 11.419555 10.343168 9.121316 31 C 8.937352 10.064369 10.147712 9.121968 7.867706 32 H 7.958803 8.392555 8.116789 7.367835 6.879427 33 H 9.047098 10.005586 10.068156 9.183594 8.136063 34 H 5.091535 5.978242 5.818230 4.709181 3.526727 35 H 6.793389 8.061471 8.385702 7.534689 6.162454 36 H 2.942671 4.262024 5.272441 5.281562 4.281348 37 H 1.084393 2.133391 3.385683 3.873428 3.402001 38 H 2.146832 1.083860 2.157609 3.408526 3.873011 39 H 3.873244 3.408635 2.157050 1.083981 2.147630 40 H 3.395714 3.872727 3.390734 2.142424 1.083568 41 H 8.238983 9.026291 8.650844 7.392314 6.419024 42 H 11.896319 12.887197 12.719742 11.529603 10.419315 43 H 11.021483 12.176232 12.282730 11.252671 9.998076 44 H 6.996734 8.149087 8.469455 7.717597 6.493442 45 H 5.341766 6.429172 6.724686 6.024356 4.851664 46 H 6.461586 7.448756 7.319144 6.159496 4.928000 47 H 6.817019 7.974628 8.117543 7.145084 5.828689 48 H 7.844106 8.946256 8.938092 7.824712 6.542627 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385301 0.000000 29 C 2.825230 2.428908 1.384944 0.000000 30 C 2.443026 2.785961 2.380714 1.390395 0.000000 31 C 1.394884 2.378958 2.720487 2.394078 1.384316 32 H 5.559247 5.492092 6.269279 7.036583 7.090141 33 H 3.050258 3.544634 3.919434 3.900471 3.445962 34 H 3.196749 3.609174 4.993504 5.876990 5.634907 35 H 2.758496 4.040205 4.998730 5.055797 4.099552 36 H 7.296800 8.316083 9.604916 10.031247 9.209530 37 H 8.304578 9.118289 10.487114 11.129016 10.480194 38 H 10.013726 10.597226 11.981402 12.807237 12.337577 39 H 8.131783 8.174383 9.461661 10.592732 10.567116 40 H 5.898206 6.137469 7.480487 8.486146 8.320282 41 H 2.146046 1.081632 2.145977 3.402894 3.867486 42 H 3.908209 3.404894 2.147716 1.083161 2.162211 43 H 3.410133 3.868853 3.377245 2.162193 1.083384 44 H 2.752841 3.993137 4.928737 4.988033 4.059308 45 H 3.461366 4.469107 5.690047 6.121705 5.431074 46 H 3.332420 3.678454 4.770609 5.476003 5.248155 47 H 4.010151 4.743015 5.666676 5.989815 5.425330 48 H 2.668762 3.205951 3.956646 4.270790 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399131 0.000000 33 H 2.983683 4.162754 0.000000 34 H 4.434733 5.026427 4.940776 0.000000 35 H 2.823912 7.125577 4.717454 3.490623 0.000000 36 H 7.846058 8.836610 8.537616 5.235170 5.212416 37 H 9.101541 8.416528 9.218562 5.622007 6.806303 38 H 10.990895 9.139059 10.837218 6.998957 8.928223 39 H 9.422398 7.415685 9.463955 4.995866 8.072169 40 H 7.124697 6.526358 7.564034 2.752233 5.623894 41 H 3.367022 5.154280 4.127903 3.169647 4.522693 42 H 3.386797 7.794919 4.662476 6.930414 6.063066 43 H 2.135612 7.882656 3.961405 6.556470 4.572250 44 H 2.821869 5.161050 2.695779 3.633795 2.562383 45 H 4.113934 4.605644 3.796528 2.540000 3.070394 46 H 4.258877 7.390213 6.180677 2.647548 3.061413 47 H 4.432546 8.586684 6.758119 3.888601 2.512413 48 H 3.076605 7.833248 5.640904 3.742604 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726924 2.457346 0.000000 39 H 6.291915 4.957369 4.303530 0.000000 40 H 4.747534 4.298133 4.956570 2.472074 0.000000 41 H 8.219181 8.789918 10.064734 7.332419 5.455135 42 H 11.095165 12.212084 13.878597 11.571151 9.507558 43 H 9.719604 11.124157 13.085642 11.529007 9.238555 44 H 5.985609 7.000104 8.945248 8.242319 6.075976 45 H 4.836556 5.447485 7.241152 6.598898 4.561434 46 H 5.816584 6.899064 8.475683 6.380752 4.040677 47 H 5.392944 7.007404 8.908430 7.556102 5.157898 48 H 6.714258 8.125817 9.936743 8.085738 5.700216 41 42 43 44 45 41 H 0.000000 42 H 4.287900 0.000000 43 H 4.950463 2.518449 0.000000 44 H 4.475953 5.984996 4.539093 0.000000 45 H 4.538459 7.176878 6.087672 1.771935 0.000000 46 H 3.518114 6.435847 6.082554 4.762064 4.411482 47 H 4.911931 6.909231 6.005709 4.906625 4.853104 48 H 3.564015 5.171989 4.573529 4.424025 4.756351 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774653 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): 0.2319005 0.0729715 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4697562427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4272999285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000022 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 8.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2928 901. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001208 0.000000820 0.000001040 2 9 0.000002469 0.000002016 -0.000001218 3 9 0.000001132 -0.000001290 -0.000002501 4 8 0.000002917 0.000001824 0.000000106 5 7 0.000001642 0.000000344 -0.000000677 6 7 0.000002440 0.000002161 -0.000001637 7 7 0.000003394 0.000002023 -0.000001214 8 7 0.000002539 -0.000001903 -0.000001601 9 7 0.000000198 -0.000004422 0.000000132 10 6 0.000003716 -0.000004850 0.000001339 11 6 -0.000001295 -0.000003685 -0.000000486 12 6 0.000000952 0.000001413 -0.000001430 13 6 -0.000004155 -0.000002233 0.000000655 14 6 -0.000004485 0.000004305 -0.000000003 15 6 -0.000002511 0.000000110 0.000000577 16 6 -0.000002927 0.000002487 -0.000001766 17 6 -0.000000877 0.000001858 -0.000000314 18 6 0.000001789 0.000002245 0.000003116 19 6 -0.000002715 0.000000736 -0.000005811 20 6 -0.000001327 -0.000001177 -0.000001720 21 6 -0.000000605 -0.000000105 0.000000488 22 6 0.000002085 -0.000000908 0.000002169 23 6 0.000000703 -0.000002852 -0.000000068 24 6 0.000000131 -0.000002490 -0.000002991 25 6 0.000000784 -0.000000118 -0.000000669 26 6 -0.000001170 0.000001513 0.000001058 27 6 -0.000001528 -0.000000593 0.000001206 28 6 -0.000004041 0.000001794 -0.000000380 29 6 -0.000001180 0.000000875 0.000001127 30 6 -0.000000729 0.000001081 0.000001979 31 6 -0.000002198 0.000000584 0.000000346 32 1 0.000004002 -0.000002287 -0.000000476 33 1 0.000002818 -0.000000026 0.000001960 34 1 0.000000092 -0.000001977 0.000001740 35 1 0.000000740 -0.000000573 0.000002091 36 1 0.000000898 0.000001154 0.000001915 37 1 0.000000662 0.000000294 0.000000606 38 1 -0.000000124 -0.000001274 -0.000000633 39 1 -0.000001058 -0.000002201 -0.000002100 40 1 -0.000001230 -0.000001197 -0.000001054 41 1 0.000000164 -0.000002313 0.000000038 42 1 -0.000000883 0.000000992 0.000000184 43 1 0.000000002 0.000002194 0.000001181 44 1 0.000001699 -0.000000668 0.000001739 45 1 0.000000636 0.000000421 0.000000254 46 1 -0.000001764 0.000000983 0.000000690 47 1 -0.000001152 0.000002596 0.000000550 48 1 -0.000001857 0.000002318 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005811 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003665 RMS 0.000001053 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 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= 7.99D-10 DEPred=-7.30D-12 R=-1.09D+02 Trust test=-1.09D+02 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00121 0.00181 0.00259 0.00379 0.00589 Eigenvalues --- 0.00691 0.00808 0.00896 0.01073 0.01422 Eigenvalues --- 0.01554 0.01611 0.01645 0.01727 0.01769 Eigenvalues --- 0.01854 0.01947 0.02026 0.02041 0.02112 Eigenvalues --- 0.02143 0.02190 0.02218 0.02236 0.02344 Eigenvalues --- 0.02372 0.02468 0.02522 0.02599 0.02707 Eigenvalues --- 0.03002 0.03152 0.03593 0.04315 0.04721 Eigenvalues --- 0.04890 0.05012 0.05145 0.05383 0.05489 Eigenvalues --- 0.05602 0.05920 0.06099 0.06341 0.06672 Eigenvalues --- 0.07318 0.07944 0.08260 0.08784 0.10960 Eigenvalues --- 0.11332 0.11964 0.12762 0.13149 0.13845 Eigenvalues --- 0.13938 0.14276 0.14511 0.14981 0.15366 Eigenvalues --- 0.15657 0.15768 0.15865 0.16286 0.16443 Eigenvalues --- 0.17206 0.17658 0.18336 0.19287 0.19474 Eigenvalues --- 0.20049 0.20909 0.21250 0.21813 0.22092 Eigenvalues --- 0.22316 0.22474 0.22805 0.23467 0.23533 Eigenvalues --- 0.23969 0.24187 0.24663 0.26404 0.26643 Eigenvalues --- 0.27385 0.28004 0.28775 0.29062 0.30480 Eigenvalues --- 0.30932 0.31823 0.32591 0.33647 0.33821 Eigenvalues --- 0.34020 0.34184 0.34347 0.34809 0.34957 Eigenvalues --- 0.35257 0.35353 0.35453 0.35580 0.35648 Eigenvalues --- 0.35678 0.35816 0.35970 0.36185 0.36630 Eigenvalues --- 0.37160 0.37391 0.37682 0.38444 0.40028 Eigenvalues --- 0.41011 0.41456 0.41885 0.42764 0.43650 Eigenvalues --- 0.44013 0.44552 0.45434 0.45857 0.47092 Eigenvalues --- 0.47249 0.48167 0.48552 0.48911 0.49594 Eigenvalues --- 0.50189 0.51181 0.52468 0.53213 0.58953 Eigenvalues --- 0.59823 0.64944 1.26244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-5.66737686D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00566 0.43672 0.10336 0.15778 0.29649 Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55981 0.00000 -0.00001 0.00000 -0.00001 2.55980 R4 2.54155 0.00000 0.00001 0.00000 0.00001 2.54155 R5 2.65415 0.00000 0.00001 0.00000 0.00001 2.65415 R6 1.84115 0.00000 0.00001 0.00000 0.00001 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00001 2.49737 R13 2.46225 0.00000 0.00001 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06379 0.00000 -0.00001 0.00000 -0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71257 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11307 0.00000 0.00001 0.00000 0.00001 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00001 0.00000 0.00001 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90055 0.00000 0.00001 0.00000 0.00001 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89707 0.00000 -0.00001 0.00000 -0.00001 1.89706 A21 1.91352 0.00000 -0.00002 0.00000 -0.00002 1.91350 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92756 0.00000 -0.00001 0.00000 0.00000 1.92755 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92290 0.00000 -0.00001 0.00000 -0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92878 A36 1.89864 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.637206D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927841 6.677455 2 9 0 -2.006623 10.812465 2.835605 3 9 0 2.412495 9.468865 0.000272 4 8 0 1.072993 8.393394 4.471685 5 7 0 1.117139 11.170054 5.084231 6 7 0 2.152194 10.906933 5.913881 7 7 0 2.698831 12.551848 4.461761 8 7 0 -0.511449 7.358171 6.486301 9 7 0 3.789854 4.281573 11.978337 10 6 0 3.071496 11.760094 5.502106 11 6 0 1.463186 12.146042 4.227238 12 6 0 -0.104855 10.396223 5.145465 13 6 0 -0.064426 9.169052 4.193658 14 6 0 -1.365218 8.319594 4.372330 15 6 0 -1.373925 7.104417 3.433670 16 6 0 -1.499466 7.859421 5.800515 17 6 0 -2.209284 7.235681 8.040667 18 6 0 -0.890993 7.007042 7.765398 19 6 0 2.997837 4.743933 11.268249 20 6 0 0.109625 6.428803 8.681401 21 6 0 -0.108409 6.398266 10.064243 22 6 0 0.832821 5.843361 10.916333 23 6 0 2.017464 5.315883 10.389510 24 6 0 2.251190 5.348612 9.010405 25 6 0 1.300491 5.902347 8.167274 26 6 0 0.062707 9.652302 2.751561 27 6 0 1.188245 9.325190 1.997434 28 6 0 1.313646 9.799290 0.701838 29 6 0 0.353460 10.599912 0.105919 30 6 0 -0.775093 10.932396 0.846876 31 6 0 -0.898893 10.457705 2.141352 32 1 0 4.042817 11.817536 5.972698 33 1 0 0.793161 12.525555 3.469304 34 1 0 0.904154 7.946043 5.320584 35 1 0 -2.219746 8.957270 4.136015 36 1 0 -2.757812 7.022085 8.945886 37 1 0 -1.011552 6.825393 10.485912 38 1 0 0.658244 5.825197 11.985887 39 1 0 3.169848 4.940053 8.605234 40 1 0 1.475259 5.923978 7.098111 41 1 0 1.961438 8.705059 2.430497 42 1 0 0.486027 10.953341 -0.909340 43 1 0 -1.558322 11.555708 0.432441 44 1 0 -0.946315 11.045120 4.900998 45 1 0 -0.210025 10.061573 6.177806 46 1 0 -0.494873 6.482321 3.614799 47 1 0 -2.270639 6.503222 3.600056 48 1 0 -1.365159 7.426844 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.649056 4.244137 4.790034 0.000000 5 N 5.472002 3.865498 5.515308 2.843766 0.000000 6 N 5.994174 5.174985 6.091516 3.092327 1.352365 7 N 7.660721 5.273626 5.430622 4.464996 2.190564 8 N 2.553176 5.243594 7.421121 2.764203 4.375906 9 N 9.348823 12.642834 13.125515 8.979879 10.105606 10 C 7.269430 5.813391 5.996181 4.048512 2.083813 11 C 6.607084 3.969212 5.092711 3.780791 1.344149 12 C 4.096433 3.020833 5.802590 2.419222 1.447699 13 C 4.035575 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997887 5.891250 2.441351 3.846300 15 C 3.717697 3.808885 5.631678 2.954039 5.045706 16 C 1.733227 4.215254 7.178897 2.944226 4.280184 17 C 1.717993 6.318792 9.539177 4.985106 5.940110 18 C 2.539595 6.326827 8.790380 4.077715 5.343400 19 C 8.191562 11.531747 12.232535 7.950904 9.114502 20 C 3.986055 7.607124 9.481940 4.744408 6.036073 21 C 4.704282 8.679952 10.819752 6.054168 7.005173 22 C 6.078598 9.902151 11.610341 6.934972 7.903664 23 C 6.760585 10.171881 11.195515 6.736746 7.951596 24 C 6.292508 9.279592 9.908834 5.590959 7.112672 25 C 4.975487 7.966992 8.980897 4.462561 6.106350 26 C 5.265282 2.373851 3.622808 2.358889 2.976028 27 C 6.429403 3.622389 2.346931 2.646402 3.596790 28 C 7.599785 4.074760 1.344933 4.030658 4.595974 29 C 7.843675 3.614742 2.351606 4.944326 5.068713 30 C 6.923995 2.342241 3.608238 4.795956 4.646740 31 C 5.600120 1.354588 4.065380 3.685128 3.637632 32 H 8.070182 6.888196 6.621486 4.774687 3.125411 33 H 6.765023 3.342909 4.898957 4.261201 2.133151 34 H 4.126563 4.781644 5.735834 0.974300 3.239671 35 H 2.848933 2.275574 6.230871 3.357493 4.114648 36 H 2.453863 7.229578 10.618041 6.047647 6.865368 37 H 4.432325 8.684129 11.342869 6.555523 7.251591 38 H 6.777277 10.756487 12.649453 7.951785 8.741335 39 H 7.114968 9.724695 9.753414 5.780016 7.444729 40 H 4.914971 7.361370 7.988989 3.627389 5.630744 41 H 6.571626 4.511184 2.587053 2.247870 3.719051 42 H 8.877844 4.500863 2.596602 5.987762 6.030602 43 H 7.363400 2.555109 4.506558 5.765375 5.380146 44 H 4.130591 2.333287 6.146811 3.360591 2.075338 45 H 3.542161 3.868062 6.737271 2.709208 2.045972 46 H 4.208273 4.652169 5.516977 2.616230 5.170363 47 H 3.467217 4.384480 6.609479 3.938573 5.954757 48 H 4.613237 3.474533 4.914448 3.348401 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473966 6.432647 0.000000 9 N 9.129893 11.228834 7.624246 0.000000 10 C 1.320060 1.359439 5.760473 9.918966 0.000000 11 C 2.203381 1.321551 5.650333 11.284627 2.088278 12 C 2.438351 3.602058 3.345582 9.962221 3.475131 13 C 3.300424 4.376160 2.955559 9.967154 4.273118 14 C 4.630647 5.868259 2.474294 10.036520 5.726942 15 C 5.748399 6.878867 3.182266 10.375183 6.761325 16 C 4.757605 6.437145 1.302970 8.885009 6.016476 17 C 6.084719 8.072162 2.305147 7.760262 7.402786 18 C 5.281880 7.385509 1.379651 6.862023 6.589030 19 C 8.207736 10.362492 6.482002 1.159868 9.081869 20 C 5.646672 7.874074 2.463315 5.387436 6.877736 21 C 6.531761 8.782652 3.726328 4.831212 7.724900 22 C 7.239132 9.494593 4.871026 3.508715 8.326659 23 C 7.163047 9.378788 5.079505 2.595292 8.156319 24 C 6.363426 8.530953 4.247541 3.509228 7.354465 25 C 5.554193 7.739642 2.868487 4.831981 6.674787 26 C 3.992533 4.275664 4.420518 11.307951 4.589237 27 C 4.332398 4.331986 5.187297 11.481501 4.664560 28 C 5.394018 4.861310 6.538352 12.795947 5.475159 29 C 6.087867 5.318287 7.208760 13.881085 6.152445 30 C 5.851854 5.268602 6.681894 13.747059 6.095285 31 C 4.872671 4.765853 5.351243 12.525783 5.362357 32 H 2.099312 2.151382 6.394611 9.639628 1.080842 33 H 3.231543 2.148776 6.124226 12.220764 3.147861 34 H 3.267487 5.017159 1.925726 8.129040 4.390592 35 H 5.106452 6.100778 3.316510 10.930666 6.141601 36 H 6.956526 8.969984 3.347934 7.718685 8.263727 37 H 6.897226 9.102177 4.065814 5.634879 8.115471 38 H 8.057616 10.296810 5.827833 3.491392 9.115163 39 H 6.624399 8.679266 4.887649 3.492253 7.493466 40 H 5.166283 7.237136 2.525516 5.645480 6.257432 41 H 4.125361 4.412207 4.937492 10.680430 4.472164 42 H 7.023861 6.024986 8.283461 14.883548 6.960039 43 H 6.650942 5.945676 7.440731 14.656867 6.868660 44 H 3.262788 3.968658 4.036817 10.874999 4.124963 45 H 2.522770 4.196156 2.737591 9.113375 3.756317 46 H 5.645346 6.910590 3.002151 9.651474 6.643478 47 H 6.656418 7.875535 3.486559 10.576431 7.732457 48 H 6.074521 6.861009 4.184780 11.331423 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346221 1.553551 0.000000 14 C 4.760528 2.549244 1.563830 0.000000 15 C 5.839258 3.921322 2.560290 1.535517 0.000000 16 C 5.443127 2.968063 2.521203 1.506484 2.487519 17 C 7.220867 4.774918 4.810179 3.917144 4.683960 18 C 6.668588 4.355297 4.256152 3.668869 4.359654 19 C 10.330644 8.891769 8.888699 8.909282 9.277113 20 C 7.372823 5.318766 5.261093 4.931364 5.495095 21 C 8.341311 6.338615 6.491760 6.137503 6.787096 22 C 9.212228 7.410176 7.553782 7.333967 7.902546 23 C 9.215850 7.603558 7.587473 7.528032 7.942549 24 C 8.348934 6.779903 6.569543 6.589149 6.879266 25 C 7.384720 5.594752 5.322028 5.229789 5.568167 26 C 3.218338 2.512424 1.526217 2.538104 3.003482 27 C 3.606221 3.567818 2.533173 3.629260 3.682298 28 C 4.237695 4.702584 3.806453 4.778946 4.684899 29 C 4.539524 5.064442 4.351046 5.133806 5.126038 30 C 4.231982 4.383443 3.849075 4.427619 4.658704 31 C 3.575028 3.107889 2.562991 3.125098 3.624952 32 H 3.131939 4.461796 5.200855 6.636536 7.615855 33 H 1.080476 2.854821 3.539246 4.812917 5.838345 34 H 4.375833 2.655588 1.924541 2.487725 3.075455 35 H 4.872430 2.749971 2.166467 1.092105 2.154476 36 H 8.144777 5.732904 5.869197 4.953813 5.683876 37 H 8.579314 6.487935 6.781021 6.303459 7.067056 38 H 10.039803 8.262443 8.510138 8.263332 8.882935 39 H 8.602664 7.243167 6.914258 7.064389 7.216330 40 H 6.852456 5.129383 4.619197 4.608381 4.789512 41 H 3.913681 3.807973 2.725463 3.871168 3.833152 42 H 5.363004 6.109025 5.433901 6.185449 6.093880 43 H 4.886562 5.066515 4.698362 5.102200 5.371719 44 H 2.733436 1.090361 2.190363 2.807751 4.226706 45 H 3.308982 1.090311 2.180512 2.762011 4.198775 46 H 6.023854 4.220626 2.781885 2.169545 1.092037 47 H 6.795309 4.715333 3.510896 2.171497 1.092344 48 H 5.800468 4.242358 2.824891 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613638 5.702160 0.000000 20 C 3.596574 2.537505 1.474672 4.227569 0.000000 21 C 4.716925 3.034765 2.503543 3.719572 1.400258 22 C 5.972909 4.411622 3.775457 2.453545 2.420883 23 C 6.316427 5.202700 4.266743 1.435424 2.792145 24 C 5.538500 4.939358 3.764804 2.453768 2.421024 25 C 4.155893 3.756638 2.486857 3.720074 1.399873 26 C 3.866643 6.243128 5.748523 10.258706 6.749530 27 C 4.882182 7.240851 6.554880 10.498122 7.363959 28 C 6.137850 8.534726 7.908917 11.833942 8.745472 29 C 6.585746 8.991437 8.551316 12.879551 9.539209 30 C 5.874218 8.214210 7.955362 12.693979 9.079915 31 C 4.527830 6.848393 6.598260 11.451286 7.747348 32 H 6.812724 8.022385 7.120190 8.897792 7.200382 33 H 5.697675 7.608864 7.193525 11.235559 8.050066 34 H 2.452595 4.194873 3.175121 7.071898 3.772053 35 H 2.120056 4.267351 4.329133 9.790002 5.699092 36 H 3.489688 1.079781 2.208798 6.611418 2.940091 37 H 4.822884 2.753565 2.729235 4.584728 2.161153 38 H 6.859490 5.077100 4.648593 2.675412 3.403667 39 H 6.179939 5.875688 4.633378 2.675762 3.403989 40 H 3.778715 4.023039 2.686531 4.593561 2.150956 41 H 4.904078 7.143389 6.283375 9.740149 6.905386 42 H 7.650927 10.059241 9.629151 13.898188 10.611100 43 H 6.517839 8.773340 8.654938 13.585787 9.854570 44 H 3.356157 5.095532 4.951155 9.787911 6.059443 45 H 2.579628 3.931025 3.509178 8.029962 4.423481 46 H 2.771816 4.805732 4.202346 8.590478 5.102817 47 H 2.697407 4.501032 4.416711 9.468533 5.611708 48 H 3.440360 5.716465 5.412474 10.249646 6.538464 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005832 9.042378 8.997992 7.904704 6.702554 27 C 8.678802 9.581034 9.337509 8.131715 7.056584 28 C 10.061999 10.964327 10.698004 9.472055 8.421346 29 C 10.818288 11.820305 11.680843 10.510347 9.378136 30 C 10.293816 11.396386 11.419520 10.343126 9.121276 31 C 8.937343 10.064357 10.147688 9.121938 7.867675 32 H 7.958762 8.392518 8.116758 7.367806 6.879388 33 H 9.047083 10.005575 10.068145 9.183582 8.136043 34 H 5.091482 5.978190 5.818179 4.709133 3.526673 35 H 6.793388 8.061470 8.385692 7.534677 6.162440 36 H 2.942653 4.262006 5.272422 5.281551 4.281340 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872730 3.390733 2.142425 1.083569 41 H 8.238910 9.026212 8.650754 7.392218 6.418930 42 H 11.896285 12.887153 12.719679 11.529534 10.419253 43 H 11.021482 12.176225 12.282706 11.252640 9.998047 44 H 6.996745 8.149103 8.469469 7.717609 6.493444 45 H 5.341772 6.429190 6.724710 6.024384 4.851681 46 H 6.461558 7.448720 7.319092 6.159442 4.927954 47 H 6.817034 7.974633 8.117529 7.145064 5.828679 48 H 7.844095 8.946236 8.938054 7.824669 6.542591 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559247 5.492094 6.269263 7.036551 7.090118 33 H 3.050295 3.544691 3.919476 3.900487 3.445969 34 H 3.196754 3.609166 4.993498 5.876990 5.634912 35 H 2.758509 4.040210 4.998742 5.055822 4.099583 36 H 7.296782 8.316047 9.604893 10.031245 9.209542 37 H 8.304555 9.118243 10.487074 11.128994 10.480191 38 H 10.013699 10.597171 11.981349 12.807202 12.337564 39 H 8.131735 8.174301 9.461572 10.592658 10.567064 40 H 5.898153 6.137388 7.480406 8.486079 8.320233 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147716 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993143 4.928738 4.988026 4.059301 45 H 3.461363 4.469108 5.690043 6.121693 5.431063 46 H 3.332396 3.678405 4.770573 5.475990 5.248151 47 H 4.010131 4.742971 5.666642 5.989804 5.425333 48 H 2.668730 3.205897 3.956606 4.270773 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399129 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434742 5.026421 4.940798 0.000000 35 H 2.823940 7.125602 4.717496 3.490635 0.000000 36 H 7.846066 8.836557 8.537596 5.235122 5.212419 37 H 9.101542 8.416486 9.218548 5.621956 6.806307 38 H 10.990890 9.139031 10.837213 6.998908 8.928224 39 H 9.422362 7.415665 9.463946 4.995825 8.072154 40 H 7.124658 6.526326 7.564015 2.752183 5.623872 41 H 3.367027 5.154303 4.127976 3.169631 4.522688 42 H 3.386795 7.794872 4.662479 6.930414 6.063095 43 H 2.135611 7.882624 3.961391 6.556479 4.572289 44 H 2.821870 5.161066 2.695777 3.633809 2.562409 45 H 4.113930 4.605663 3.796521 2.540017 3.070402 46 H 4.258868 7.390185 6.180686 2.647539 3.061409 47 H 4.432543 8.586680 6.758141 3.888606 2.512409 48 H 3.076588 7.833222 5.640911 3.742602 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726900 2.457344 0.000000 39 H 6.291904 4.957375 4.303539 0.000000 40 H 4.747526 4.298136 4.956574 2.472075 0.000000 41 H 8.219125 8.789854 10.064661 7.332319 5.455035 42 H 11.095168 12.212063 13.878559 11.571070 9.507490 43 H 9.719633 11.124168 13.085642 11.528965 9.238515 44 H 5.985604 7.000116 8.945270 8.242331 6.075972 45 H 4.836525 5.447484 7.241172 6.598933 4.561451 46 H 5.816590 6.899046 8.475647 6.380690 4.040623 47 H 5.393000 7.007432 8.908436 7.556070 5.157874 48 H 6.714284 8.125817 9.936725 8.085683 5.700169 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475968 5.984986 4.539081 0.000000 45 H 4.538469 7.176864 6.087657 1.771928 0.000000 46 H 3.518040 6.435840 6.082564 4.762063 4.411483 47 H 4.911866 6.909228 6.005730 4.906641 4.853121 48 H 3.563946 5.171982 4.573540 4.424019 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318998 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720655542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296091517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000011 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 0.000001927 0.000001344 2 9 0.000000229 0.000001797 0.000001408 3 9 -0.000001532 -0.000000540 -0.000000659 4 8 -0.000000573 -0.000000466 -0.000000295 5 7 0.000001752 -0.000000357 0.000000086 6 7 0.000001687 -0.000001264 -0.000000331 7 7 0.000002143 -0.000001372 -0.000000341 8 7 -0.000000069 0.000000606 0.000000045 9 7 -0.000000036 -0.000003050 -0.000002159 10 6 0.000001840 -0.000001620 -0.000000750 11 6 0.000001968 -0.000000585 -0.000000064 12 6 0.000001071 0.000000275 0.000000508 13 6 -0.000000125 0.000000281 0.000000528 14 6 -0.000000445 0.000001375 0.000000584 15 6 -0.000001630 0.000001216 0.000000569 16 6 -0.000000314 0.000001183 0.000000383 17 6 -0.000000009 0.000001323 0.000000688 18 6 -0.000000203 0.000000227 0.000000443 19 6 0.000000091 -0.000002651 -0.000001198 20 6 0.000000013 -0.000000388 -0.000000061 21 6 0.000000659 -0.000000556 0.000000149 22 6 0.000000208 -0.000000898 -0.000000604 23 6 -0.000000267 -0.000001678 -0.000001233 24 6 -0.000000594 -0.000001658 -0.000001417 25 6 -0.000000432 -0.000000997 -0.000000758 26 6 -0.000000329 0.000000392 0.000000514 27 6 -0.000000718 -0.000000119 -0.000000435 28 6 -0.000001374 0.000000197 -0.000000239 29 6 -0.000000736 0.000000507 0.000000427 30 6 -0.000000215 0.000001377 0.000000631 31 6 -0.000000103 0.000001266 0.000000627 32 1 0.000002355 -0.000002482 -0.000001023 33 1 0.000001705 -0.000000004 0.000000371 34 1 -0.000000453 -0.000000220 -0.000000441 35 1 -0.000000391 0.000001881 0.000000985 36 1 0.000000474 0.000001497 0.000001063 37 1 0.000000890 0.000000193 0.000000339 38 1 0.000000880 -0.000001079 -0.000000548 39 1 -0.000000970 -0.000002239 -0.000001692 40 1 -0.000000986 -0.000000996 -0.000000848 41 1 -0.000001126 -0.000000575 -0.000000625 42 1 -0.000000993 0.000000807 0.000000277 43 1 -0.000000094 0.000001912 0.000001205 44 1 0.000001319 0.000000967 0.000000847 45 1 0.000001226 0.000000251 0.000000401 46 1 -0.000002141 0.000000912 0.000000108 47 1 -0.000002039 0.000001887 0.000000722 48 1 -0.000001919 0.000001540 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000087 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 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= -7.19D-10 DEPred=-7.64D-10 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00235 0.00279 0.00542 0.00761 Eigenvalues --- 0.00858 0.01234 0.01283 0.01312 0.01484 Eigenvalues --- 0.01611 0.01731 0.01756 0.01850 0.01876 Eigenvalues --- 0.02019 0.02040 0.02069 0.02130 0.02156 Eigenvalues --- 0.02205 0.02237 0.02276 0.02321 0.02407 Eigenvalues --- 0.02506 0.02565 0.02639 0.02921 0.03166 Eigenvalues --- 0.03428 0.03656 0.04305 0.04641 0.04855 Eigenvalues --- 0.05068 0.05158 0.05482 0.05544 0.05588 Eigenvalues --- 0.05973 0.06121 0.06382 0.06737 0.07542 Eigenvalues --- 0.07898 0.08907 0.09104 0.10035 0.10903 Eigenvalues --- 0.11697 0.11883 0.12893 0.13520 0.13586 Eigenvalues --- 0.13854 0.14193 0.14794 0.15103 0.15583 Eigenvalues --- 0.15683 0.15775 0.15901 0.16363 0.16627 Eigenvalues --- 0.18054 0.18410 0.19143 0.19542 0.19904 Eigenvalues --- 0.20753 0.21275 0.21725 0.22044 0.22206 Eigenvalues --- 0.22633 0.22829 0.23208 0.23391 0.24110 Eigenvalues --- 0.24628 0.25237 0.25573 0.25762 0.27716 Eigenvalues --- 0.27915 0.28636 0.29135 0.29682 0.30769 Eigenvalues --- 0.31366 0.32096 0.32752 0.33558 0.33872 Eigenvalues --- 0.34102 0.34329 0.34669 0.34897 0.35055 Eigenvalues --- 0.35309 0.35399 0.35450 0.35586 0.35617 Eigenvalues --- 0.35715 0.35919 0.36098 0.36120 0.37084 Eigenvalues --- 0.37461 0.37665 0.38955 0.39918 0.41122 Eigenvalues --- 0.41318 0.42141 0.42586 0.42883 0.43972 Eigenvalues --- 0.44380 0.45173 0.46084 0.46511 0.46943 Eigenvalues --- 0.47974 0.48392 0.48642 0.49185 0.50000 Eigenvalues --- 0.50971 0.52147 0.53606 0.54670 0.59080 Eigenvalues --- 0.59308 0.66828 1.26486 Eigenvalue 1 is 7.61D-10 Eigenvector: D19 D18 D33 D35 D17 1 0.26098 0.24286 -0.21556 -0.20563 0.20555 D34 D30 D36 D9 D32 1 -0.19432 -0.18542 -0.17688 0.17558 -0.17550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-3.79244462D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29558 0.01000 0.45484 0.10384 0.13575 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 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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 0.000013 0.000004 NO Predicted change in Energy=-6.615477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927827 6.677448 2 9 0 -2.006615 10.812467 2.835610 3 9 0 2.412504 9.468852 0.000285 4 8 0 1.072989 8.393387 4.471692 5 7 0 1.117136 11.170058 5.084235 6 7 0 2.152196 10.906940 5.913880 7 7 0 2.698828 12.551842 4.461739 8 7 0 -0.511455 7.358174 6.486303 9 7 0 3.789872 4.281592 11.978324 10 6 0 3.071498 11.760091 5.502087 11 6 0 1.463180 12.146037 4.227229 12 6 0 -0.104854 10.396221 5.145477 13 6 0 -0.064426 9.169053 4.193666 14 6 0 -1.365224 8.319598 4.372331 15 6 0 -1.373936 7.104424 3.433665 16 6 0 -1.499472 7.859421 5.800516 17 6 0 -2.209295 7.235674 8.040665 18 6 0 -0.891003 7.007038 7.765399 19 6 0 2.997849 4.743948 11.268239 20 6 0 0.109618 6.428799 8.681401 21 6 0 -0.108415 6.398259 10.064243 22 6 0 0.832820 5.843358 10.916331 23 6 0 2.017468 5.315893 10.389502 24 6 0 2.251195 5.348625 9.010396 25 6 0 1.300487 5.902350 8.167269 26 6 0 0.062714 9.652305 2.751571 27 6 0 1.188252 9.325188 1.997445 28 6 0 1.313656 9.799285 0.701849 29 6 0 0.353475 10.599910 0.105928 30 6 0 -0.775080 10.932397 0.846882 31 6 0 -0.898884 10.457706 2.141358 32 1 0 4.042825 11.817530 5.972668 33 1 0 0.793151 12.525544 3.469297 34 1 0 0.904146 7.946046 5.320596 35 1 0 -2.219749 8.957278 4.136020 36 1 0 -2.757823 7.022074 8.945882 37 1 0 -1.011563 6.825375 10.485914 38 1 0 0.658247 5.825191 11.985885 39 1 0 3.169857 4.940078 8.605224 40 1 0 1.475254 5.923986 7.098106 41 1 0 1.961440 8.705053 2.430511 42 1 0 0.486044 10.953339 -0.909331 43 1 0 -1.558307 11.555709 0.432444 44 1 0 -0.946321 11.045115 4.901021 45 1 0 -0.210016 10.061561 6.177815 46 1 0 -0.494884 6.482326 3.614788 47 1 0 -2.270649 6.503229 3.600053 48 1 0 -1.365174 7.426856 2.390100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904453 0.000000 3 F 8.727993 5.419684 0.000000 4 O 4.649055 4.244134 4.790032 0.000000 5 N 5.472015 3.865489 5.515308 2.843775 0.000000 6 N 5.994194 5.174976 6.091508 3.092336 1.352365 7 N 7.660735 5.273605 5.430596 4.464997 2.190565 8 N 2.553176 5.243587 7.421114 2.764197 4.375908 9 N 9.348827 12.642816 13.125479 8.979856 10.105589 10 C 7.269448 5.813375 5.996155 4.048512 2.083812 11 C 6.607093 3.969192 5.092700 3.780792 1.344150 12 C 4.096440 3.020834 5.802595 2.419224 1.447700 13 C 4.035578 2.883960 4.879498 1.404517 2.488619 14 C 2.848937 2.997881 5.891247 2.441351 3.846302 15 C 3.717691 3.808876 5.631673 2.954042 5.045711 16 C 1.733227 4.215251 7.178892 2.944222 4.280189 17 C 1.717994 6.318791 9.539172 4.985103 5.940118 18 C 2.539595 6.326824 8.790374 4.077712 5.343408 19 C 8.191566 11.531731 12.232503 7.950883 9.114487 20 C 3.986057 7.607119 9.481929 4.744400 6.036078 21 C 4.704288 8.679950 10.819743 6.054162 7.005179 22 C 6.078604 9.902145 11.610325 6.934961 7.903665 23 C 6.760587 10.171866 11.195488 6.736726 7.951585 24 C 6.292509 9.279574 9.908804 5.590937 7.112659 25 C 4.975486 7.966979 8.980876 4.462545 6.106346 26 C 5.265286 2.373849 3.622808 2.358887 2.976021 27 C 6.429404 3.622388 2.346930 2.646401 3.596786 28 C 7.599786 4.074761 1.344932 4.030657 4.595971 29 C 7.843676 3.614743 2.351607 4.944324 5.068706 30 C 6.923998 2.342243 3.608238 4.795955 4.646733 31 C 5.600124 1.354588 4.065380 3.685126 3.637624 32 H 8.070204 6.888178 6.621450 4.774684 3.125410 33 H 6.765025 3.342885 4.898951 4.261200 2.133151 34 H 4.126561 4.781637 5.735833 0.974299 3.239674 35 H 2.848933 2.275570 6.230873 3.357494 4.114646 36 H 2.453865 7.229579 10.618037 6.047644 6.865377 37 H 4.432334 8.684134 11.342866 6.555522 7.251605 38 H 6.777286 10.756484 12.649438 7.951776 8.741337 39 H 7.114969 9.724673 9.753376 5.779990 7.444708 40 H 4.914967 7.361354 7.988966 3.627369 5.630737 41 H 6.571624 4.511182 2.587053 2.247867 3.719052 42 H 8.877845 4.500864 2.596604 5.987760 6.030595 43 H 7.363404 2.555111 4.506559 5.765373 5.380137 44 H 4.130586 2.333296 6.146830 3.360594 2.075339 45 H 3.542175 3.868069 6.737269 2.709199 2.045976 46 H 4.208271 4.652158 5.516962 2.616231 5.170369 47 H 3.467206 4.384474 6.609475 3.938574 5.954761 48 H 4.613229 3.474520 4.914449 3.348410 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.473974 6.432648 0.000000 9 N 9.129879 11.228822 7.624241 0.000000 10 C 1.320060 1.359440 5.760478 9.918953 0.000000 11 C 2.203383 1.321552 5.650330 11.284611 2.088278 12 C 2.438350 3.602060 3.345575 9.962197 3.475130 13 C 3.300425 4.376151 2.955555 9.967135 4.273110 14 C 4.630653 5.868253 2.474295 10.036515 5.726940 15 C 5.748408 6.878858 3.182273 10.375185 6.761323 16 C 4.757615 6.437146 1.302970 8.885006 6.016482 17 C 6.084736 8.072176 2.305148 7.760268 7.402804 18 C 5.281895 7.385520 1.379652 6.862024 6.589045 19 C 8.207725 10.362483 6.481998 1.159868 9.081860 20 C 5.646684 7.874084 2.463315 5.387436 6.877750 21 C 6.531775 8.782668 3.726330 4.831214 7.724918 22 C 7.239138 9.494603 4.871025 3.508717 8.326670 23 C 7.163040 9.378784 5.079500 2.595293 8.156316 24 C 6.363417 8.530943 4.247536 3.509228 7.354456 25 C 5.554196 7.739642 2.868484 4.831980 6.674789 26 C 3.992524 4.275638 4.420514 11.307928 4.589214 27 C 4.332389 4.331960 5.187292 11.481473 4.664535 28 C 5.394008 4.861280 6.538346 12.795916 5.475131 29 C 6.087854 5.318252 7.208755 13.881057 6.152415 30 C 5.851843 5.268570 6.681889 13.747036 6.095259 31 C 4.872661 4.765827 5.351239 12.525762 5.362336 32 H 2.099311 2.151383 6.394619 9.639618 1.080842 33 H 3.231543 2.148776 6.124218 12.220745 3.147860 34 H 3.267492 5.017157 1.925719 8.129021 4.390591 35 H 5.106453 6.100768 3.316509 10.930659 6.141596 36 H 6.956544 8.970000 3.347934 7.718695 8.263747 37 H 6.897248 9.102203 4.065817 5.634882 8.115500 38 H 8.057624 10.296824 5.827833 3.491394 9.115177 39 H 6.624380 8.679245 4.887645 3.492252 7.493445 40 H 5.166282 7.237129 2.525511 5.645479 6.257427 41 H 4.125356 4.412189 4.937484 10.680398 4.472144 42 H 7.023847 6.024950 8.283455 14.883519 6.960008 43 H 6.650930 5.945645 7.440727 14.656846 6.868635 44 H 3.262787 3.968665 4.036801 10.874969 4.124966 45 H 2.522771 4.196163 2.737578 9.113345 3.756321 46 H 5.645358 6.910582 3.002163 9.651481 6.643477 47 H 6.656427 7.875526 3.486565 10.576437 7.732455 48 H 6.074529 6.860997 4.184786 11.331426 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760520 2.549244 1.563831 0.000000 15 C 5.839248 3.921325 2.560294 1.535519 0.000000 16 C 5.443125 2.968061 2.521202 1.506485 2.487521 17 C 7.220874 4.774918 4.810179 3.917144 4.683962 18 C 6.668593 4.355294 4.256151 3.668871 4.359659 19 C 10.330631 8.891747 8.888682 8.909277 9.277116 20 C 7.372827 5.318758 5.261088 4.931365 5.495100 21 C 8.341319 6.338610 6.491758 6.137506 6.787104 22 C 9.212230 7.410165 7.553775 7.333968 7.902553 23 C 9.215840 7.603537 7.587458 7.528027 7.942552 24 C 8.348920 6.779881 6.569525 6.589144 6.879268 25 C 7.384714 5.594737 5.322016 5.229785 5.568170 26 C 3.218318 2.512425 1.526216 2.538105 3.003484 27 C 3.606204 3.567820 2.533173 3.629260 3.682299 28 C 4.237677 4.702589 3.806454 4.778945 4.684896 29 C 4.539501 5.064446 4.351045 5.133804 5.126032 30 C 4.231959 4.383447 3.849075 4.427616 4.658696 31 C 3.575006 3.107893 2.562990 3.125095 3.624946 32 H 3.131939 4.461794 5.200845 6.636535 7.615852 33 H 1.080475 2.854822 3.539235 4.812903 5.838328 34 H 4.375830 2.655580 1.924539 2.487727 3.075466 35 H 4.872418 2.749970 2.166469 1.092104 2.154477 36 H 8.144786 5.732904 5.869196 4.953814 5.683877 37 H 8.579331 6.487937 6.781024 6.303465 7.067064 38 H 10.039808 8.262434 8.510133 8.263335 8.882943 39 H 8.602641 7.243140 6.914236 7.064382 7.216333 40 H 6.852444 5.129365 4.619182 4.608375 4.789513 41 H 3.913672 3.807974 2.725462 3.871167 3.833153 42 H 5.362982 6.109030 5.433900 6.185446 6.093873 43 H 4.886539 5.066519 4.698361 5.102196 5.371709 44 H 2.733444 1.090361 2.190365 2.807745 4.226704 45 H 3.308989 1.090311 2.180508 2.762012 4.198776 46 H 6.023846 4.220629 2.781887 2.169547 1.092037 47 H 6.795300 4.715335 3.510899 2.171498 1.092343 48 H 5.800456 4.242362 2.824897 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734860 6.613643 5.702160 0.000000 20 C 3.596575 2.537508 1.474673 4.227568 0.000000 21 C 4.716928 3.034770 2.503545 3.719573 1.400259 22 C 5.972910 4.411628 3.775458 2.453547 2.420883 23 C 6.316423 5.202703 4.266742 1.435425 2.792143 24 C 5.538495 4.939362 3.764805 2.453768 2.421026 25 C 4.155889 3.756640 2.486858 3.720074 1.399875 26 C 3.866642 6.243128 5.748521 10.258686 6.749524 27 C 4.882179 7.240849 6.554877 10.498096 7.363952 28 C 6.137847 8.534724 7.908914 11.833915 8.745464 29 C 6.585743 8.991436 8.551313 12.879526 9.539202 30 C 5.874216 8.214210 7.955361 12.693958 9.079910 31 C 4.527828 6.848394 6.598259 11.451267 7.747344 32 H 6.812732 8.022407 7.120209 8.897787 7.200401 33 H 5.697666 7.608864 7.193523 11.235543 8.050065 34 H 2.452592 4.194868 3.175116 7.071880 3.772045 35 H 2.120055 4.267351 4.329134 9.789996 5.699091 36 H 3.489689 1.079781 2.208797 6.611427 2.940093 37 H 4.822889 2.753570 2.729237 4.584731 2.161154 38 H 6.859493 5.077107 4.648595 2.675414 3.403668 39 H 6.179934 5.875692 4.633380 2.675762 3.403991 40 H 3.778709 4.023038 2.686532 4.593560 2.150958 41 H 4.904074 7.143384 6.283369 9.740120 6.905375 42 H 7.650924 10.059240 9.629148 13.898162 10.611093 43 H 6.517837 8.773341 8.654937 13.585768 9.854566 44 H 3.356145 5.095518 4.951140 9.787882 6.059426 45 H 2.579626 3.931026 3.509171 8.029933 4.423468 46 H 2.771821 4.805738 4.202357 8.590486 5.102828 47 H 2.697407 4.501031 4.416714 9.468539 5.611712 48 H 3.440361 5.716466 5.412479 10.249650 6.538471 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399700 0.000000 24 C 2.789280 2.426754 1.399154 0.000000 25 C 2.414424 2.789181 2.407554 1.386117 0.000000 26 C 8.005829 9.042370 8.997974 7.904683 6.702540 27 C 8.678796 9.581022 9.337487 8.131690 7.056567 28 C 10.061993 10.964315 10.697980 9.472028 8.421329 29 C 10.818284 11.820295 11.680822 10.510323 9.378119 30 C 10.293814 11.396379 11.419503 10.343105 9.121262 31 C 8.937342 10.064351 10.147672 9.121919 7.867662 32 H 7.958787 8.392536 8.116759 7.367799 6.879393 33 H 9.047086 10.005573 10.068131 9.183564 8.136033 34 H 5.091475 5.978180 5.818161 4.709115 3.526660 35 H 6.793390 8.061469 8.385686 7.534671 6.162436 36 H 2.942659 4.262014 5.272429 5.281558 4.281343 37 H 1.084394 2.133393 3.385685 3.873439 3.402009 38 H 2.146831 1.083860 2.157616 3.408538 3.873017 39 H 3.873254 3.408646 2.157055 1.083981 2.147631 40 H 3.395720 3.872733 3.390732 2.142424 1.083568 41 H 8.238900 9.026197 8.650728 7.392189 6.418910 42 H 11.896280 12.887142 12.719658 11.529509 10.419236 43 H 11.021481 12.176219 12.282690 11.252620 9.998034 44 H 6.996729 8.149083 8.469442 7.717581 6.493423 45 H 5.341763 6.429174 6.724683 6.024354 4.851658 46 H 6.461571 7.448731 7.319100 6.159449 4.927962 47 H 6.817040 7.974640 8.117533 7.145068 5.828682 48 H 7.844102 8.946243 8.938057 7.824672 6.542595 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380714 1.390394 0.000000 31 C 1.394884 2.378959 2.720485 2.394076 1.384315 32 H 5.559222 5.492063 6.269227 7.036515 7.090088 33 H 3.050274 3.544677 3.919463 3.900466 3.445944 34 H 3.196751 3.609166 4.993498 5.876988 5.634910 35 H 2.758514 4.040214 4.998746 5.055824 4.099584 36 H 7.296783 8.316046 9.604891 10.031245 9.209544 37 H 8.304557 9.118243 10.487074 11.128996 10.480195 38 H 10.013692 10.597161 11.981338 12.807194 12.337560 39 H 8.131709 8.174270 9.461539 10.592627 10.567038 40 H 5.898136 6.137368 7.480385 8.486060 8.320216 41 H 2.146049 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147716 1.083161 2.162211 43 H 3.410132 3.868855 3.377244 2.162192 1.083384 44 H 2.752854 3.993157 4.928756 4.988045 4.059320 45 H 3.461361 4.469104 5.690042 6.121695 5.431068 46 H 3.332391 3.678398 4.770561 5.475976 5.248138 47 H 4.010135 4.742973 5.666640 5.989802 5.425329 48 H 2.668736 3.205905 3.956608 4.270769 3.875377 31 32 33 34 35 31 C 0.000000 32 H 6.399105 0.000000 33 H 2.983683 4.162755 0.000000 34 H 4.434739 5.026419 4.940792 0.000000 35 H 2.823941 7.125598 4.717479 3.490635 0.000000 36 H 7.846067 8.836584 8.537598 5.235117 5.212419 37 H 9.101546 8.416521 9.218559 5.621953 6.806311 38 H 10.990886 9.139052 10.837214 6.998898 8.928226 39 H 9.422338 7.415644 9.463920 4.995806 8.072146 40 H 7.124641 6.526323 7.564000 2.752169 5.623865 41 H 3.367025 5.154276 4.127970 3.169630 4.522690 42 H 3.386795 7.794834 4.662460 6.930412 6.063097 43 H 2.135611 7.882595 3.961365 6.556475 4.572288 44 H 2.821887 5.161068 2.695787 3.633799 2.562403 45 H 4.113934 4.605667 3.796528 2.539997 3.070406 46 H 4.258857 7.390183 6.180671 2.647554 3.061410 47 H 4.432540 8.586678 6.758124 3.888613 2.512411 48 H 3.076581 7.833216 5.640891 3.742617 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726911 2.457346 0.000000 39 H 6.291912 4.957379 4.303543 0.000000 40 H 4.747527 4.298139 4.956576 2.472076 0.000000 41 H 8.219120 8.789850 10.064646 7.332284 5.455012 42 H 11.095168 12.212065 13.878551 11.571038 9.507470 43 H 9.719635 11.124174 13.085639 11.528939 9.238498 44 H 5.985590 7.000106 8.945252 8.242300 6.075949 45 H 4.836527 5.447485 7.241160 6.598898 4.561425 46 H 5.816596 6.899058 8.475659 6.380697 4.040629 47 H 5.392999 7.007436 8.908443 7.556076 5.157876 48 H 6.714284 8.125825 9.936733 8.085687 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475979 5.985005 4.539098 0.000000 45 H 4.538461 7.176866 6.087664 1.771926 0.000000 46 H 3.518033 6.435824 6.082549 4.762062 4.411483 47 H 4.911866 6.909223 6.005724 4.906637 4.853121 48 H 3.563956 5.171976 4.573526 4.424021 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318993 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729388704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304823967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000016 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 0.000002334 0.000001999 2 9 0.000000411 0.000001955 0.000000918 3 9 -0.000001398 -0.000000338 -0.000000838 4 8 -0.000000675 0.000000509 -0.000000414 5 7 0.000000342 -0.000001480 0.000000408 6 7 0.000002321 -0.000001199 -0.000001536 7 7 0.000002338 -0.000003017 0.000000637 8 7 -0.000000203 0.000000181 0.000000766 9 7 -0.000000483 -0.000002918 -0.000002340 10 6 0.000002022 -0.000000194 -0.000000939 11 6 0.000002317 -0.000000460 0.000000786 12 6 0.000001580 0.000000267 0.000000023 13 6 -0.000000652 -0.000000156 -0.000000244 14 6 0.000000325 0.000001026 0.000000713 15 6 -0.000001278 0.000002047 0.000000880 16 6 -0.000001067 0.000000749 0.000000153 17 6 -0.000000576 0.000000967 0.000000435 18 6 0.000001023 0.000000392 -0.000000145 19 6 -0.000000028 -0.000002397 -0.000001393 20 6 0.000000523 -0.000000450 -0.000000046 21 6 0.000000967 -0.000001005 -0.000001071 22 6 0.000001579 -0.000001272 -0.000001793 23 6 -0.000000198 -0.000001878 -0.000000514 24 6 -0.000001661 -0.000001590 -0.000000075 25 6 -0.000001252 0.000000181 -0.000000299 26 6 -0.000000515 -0.000000328 0.000000184 27 6 -0.000000612 -0.000000404 -0.000000292 28 6 -0.000001804 0.000000349 0.000000133 29 6 -0.000000399 0.000000176 -0.000000094 30 6 -0.000000305 0.000001403 0.000001214 31 6 -0.000000679 0.000001876 0.000000892 32 1 0.000002362 -0.000002282 -0.000000845 33 1 0.000001366 0.000000218 -0.000000002 34 1 -0.000000270 -0.000000900 0.000000061 35 1 -0.000000378 0.000001922 0.000000896 36 1 0.000000348 0.000001493 0.000001012 37 1 0.000000930 0.000000433 0.000000389 38 1 0.000000910 -0.000001160 -0.000000511 39 1 -0.000001078 -0.000002419 -0.000001683 40 1 -0.000001180 -0.000001029 -0.000000902 41 1 -0.000000935 -0.000000508 -0.000000685 42 1 -0.000000985 0.000000811 0.000000338 43 1 -0.000000210 0.000002016 0.000001086 44 1 0.000001172 0.000001054 0.000000409 45 1 0.000001642 0.000000758 0.000000911 46 1 -0.000002165 0.000001013 0.000000174 47 1 -0.000002324 0.000001705 0.000000846 48 1 -0.000001827 0.000001551 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001645 RMS 0.000000326 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 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= 1.76D-10 DEPred=-6.62D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00218 0.00323 0.00417 0.00557 Eigenvalues --- 0.00819 0.00925 0.01227 0.01426 0.01580 Eigenvalues --- 0.01602 0.01644 0.01828 0.01842 0.01872 Eigenvalues --- 0.01974 0.02040 0.02056 0.02120 0.02162 Eigenvalues --- 0.02189 0.02220 0.02305 0.02391 0.02414 Eigenvalues --- 0.02474 0.02573 0.02691 0.02832 0.03067 Eigenvalues --- 0.03162 0.03523 0.03721 0.04438 0.04694 Eigenvalues --- 0.04841 0.05177 0.05317 0.05348 0.05548 Eigenvalues --- 0.05670 0.05826 0.06530 0.06632 0.06871 Eigenvalues --- 0.07383 0.08298 0.08789 0.09085 0.10784 Eigenvalues --- 0.11274 0.12060 0.12465 0.13328 0.13606 Eigenvalues --- 0.14197 0.14363 0.14539 0.15203 0.15446 Eigenvalues --- 0.15735 0.15774 0.15861 0.15947 0.16880 Eigenvalues --- 0.18466 0.18530 0.18665 0.19314 0.19754 Eigenvalues --- 0.20643 0.21053 0.21302 0.21850 0.22280 Eigenvalues --- 0.22485 0.22685 0.22794 0.23342 0.23700 Eigenvalues --- 0.24206 0.24277 0.25405 0.26266 0.26940 Eigenvalues --- 0.27229 0.28357 0.29185 0.29659 0.29981 Eigenvalues --- 0.30469 0.31856 0.32427 0.33483 0.33799 Eigenvalues --- 0.34060 0.34331 0.34637 0.34819 0.35005 Eigenvalues --- 0.35335 0.35385 0.35467 0.35526 0.35635 Eigenvalues --- 0.35699 0.35922 0.36066 0.36416 0.36939 Eigenvalues --- 0.37155 0.37566 0.38516 0.39753 0.40022 Eigenvalues --- 0.41000 0.41478 0.42389 0.43253 0.44258 Eigenvalues --- 0.45076 0.45526 0.45986 0.46800 0.47244 Eigenvalues --- 0.47974 0.48274 0.48512 0.49024 0.49869 Eigenvalues --- 0.50937 0.51503 0.53046 0.53943 0.59293 Eigenvalues --- 0.60048 0.64956 1.26123 Eigenvalue 1 is 1.86D-08 Eigenvector: D75 D76 D73 D74 D13 1 0.35137 0.33488 0.30741 0.29092 0.21122 D18 D19 D17 D5 D21 1 -0.17679 -0.17519 -0.15335 -0.15176 -0.15048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-5.21922675D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02016 0.28625 0.02420 0.33251 0.33687 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 -0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 -0.00001 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 -0.00001 0.00000 -3.13736 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.723912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927838 6.677454 2 9 0 -2.006634 10.812439 2.835606 3 9 0 2.412504 9.468886 0.000283 4 8 0 1.072995 8.393401 4.471692 5 7 0 1.117140 11.170060 5.084222 6 7 0 2.152189 10.906944 5.913878 7 7 0 2.698833 12.551855 4.461754 8 7 0 -0.511449 7.358175 6.486305 9 7 0 3.789862 4.281567 11.978326 10 6 0 3.071492 11.760102 5.502103 11 6 0 1.463189 12.146049 4.227230 12 6 0 -0.104857 10.396233 5.145460 13 6 0 -0.064426 9.169053 4.193662 14 6 0 -1.365218 8.319595 4.372331 15 6 0 -1.373915 7.104418 3.433671 16 6 0 -1.499465 7.859424 5.800517 17 6 0 -2.209285 7.235679 8.040669 18 6 0 -0.890994 7.007040 7.765401 19 6 0 2.997834 4.743926 11.268249 20 6 0 0.109622 6.428798 8.681404 21 6 0 -0.108402 6.398280 10.064246 22 6 0 0.832828 5.843371 10.916335 23 6 0 2.017459 5.315874 10.389508 24 6 0 2.251178 5.348586 9.010401 25 6 0 1.300478 5.902322 8.167272 26 6 0 0.062708 9.652300 2.751566 27 6 0 1.188252 9.325198 1.997440 28 6 0 1.313650 9.799299 0.701846 29 6 0 0.353458 10.599910 0.105924 30 6 0 -0.775099 10.932387 0.846878 31 6 0 -0.898899 10.457691 2.141353 32 1 0 4.042814 11.817539 5.972692 33 1 0 0.793164 12.525554 3.469291 34 1 0 0.904157 7.946048 5.320590 35 1 0 -2.219749 8.957267 4.136012 36 1 0 -2.757814 7.022081 8.945886 37 1 0 -1.011537 6.825422 10.485916 38 1 0 0.658259 5.825221 11.985891 39 1 0 3.169828 4.940012 8.605227 40 1 0 1.475238 5.923941 7.098108 41 1 0 1.961448 8.705072 2.430504 42 1 0 0.486025 10.953343 -0.909334 43 1 0 -1.558330 11.555695 0.432442 44 1 0 -0.946313 11.045130 4.900983 45 1 0 -0.210033 10.061594 6.177804 46 1 0 -0.494867 6.482320 3.614813 47 1 0 -2.270632 6.503223 3.600046 48 1 0 -1.365136 7.426846 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904433 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649056 4.244130 4.790036 0.000000 5 N 5.472011 3.865506 5.515287 2.843761 0.000000 6 N 5.994178 5.174988 6.091500 3.092322 1.352363 7 N 7.660732 5.273647 5.430599 4.464996 2.190566 8 N 2.553176 5.243579 7.421124 2.764204 4.375912 9 N 9.348826 12.642824 13.125506 8.979872 10.105614 10 C 7.269435 5.813402 5.996162 4.048508 2.083811 11 C 6.607097 3.969232 5.092688 3.780791 1.344151 12 C 4.096442 3.020830 5.802579 2.419222 1.447700 13 C 4.035575 2.883957 4.879499 1.404515 2.488618 14 C 2.848938 2.997868 5.891253 2.441352 3.846302 15 C 3.717700 3.808863 5.631681 2.954037 5.045703 16 C 1.733228 4.215236 7.178898 2.944224 4.280188 17 C 1.717995 6.318778 9.539180 4.985106 5.940120 18 C 2.539596 6.326815 8.790383 4.077716 5.343412 19 C 8.191564 11.531740 12.232535 7.950903 9.114515 20 C 3.986057 7.607116 9.481944 4.744411 6.036089 21 C 4.704285 8.679938 10.819747 6.054161 7.005175 22 C 6.078601 9.902140 11.610337 6.934967 7.903669 23 C 6.760585 10.171873 11.195515 6.736746 7.951611 24 C 6.292507 9.279588 9.908840 5.590965 7.112698 25 C 4.975486 7.966988 8.980907 4.462571 6.106379 26 C 5.265280 2.373850 3.622808 2.358885 2.976022 27 C 6.429406 3.622389 2.346929 2.646403 3.596776 28 C 7.599785 4.074761 1.344932 4.030658 4.595958 29 C 7.843669 3.614742 2.351605 4.944324 5.068701 30 C 6.923988 2.342243 3.608237 4.795954 4.646735 31 C 5.600111 1.354589 4.065379 3.685123 3.637631 32 H 8.070186 6.888205 6.621461 4.774678 3.125409 33 H 6.765033 3.342931 4.898929 4.261197 2.133150 34 H 4.126566 4.781637 5.735836 0.974300 3.239673 35 H 2.848935 2.275552 6.230873 3.357496 4.114654 36 H 2.453864 7.229565 10.618044 6.047646 6.865380 37 H 4.432330 8.684110 11.342859 6.555511 7.251582 38 H 6.777281 10.756474 12.649445 7.951776 8.741333 39 H 7.114967 9.724695 9.753425 5.780028 7.444763 40 H 4.914968 7.361370 7.989006 3.627409 5.630784 41 H 6.571632 4.511184 2.587052 2.247873 3.719038 42 H 8.877839 4.500864 2.596601 5.987760 6.030587 43 H 7.363392 2.555113 4.506557 5.765372 5.380141 44 H 4.130608 2.333283 6.146792 3.360590 2.075337 45 H 3.542171 3.868054 6.737267 2.709215 2.045973 46 H 4.208267 4.652154 5.516993 2.616231 5.170361 47 H 3.467226 4.384450 6.609478 3.938575 5.954758 48 H 4.613243 3.474512 4.914442 3.348390 5.237520 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473969 6.432654 0.000000 9 N 9.129902 11.228841 7.624243 0.000000 10 C 1.320059 1.359439 5.760476 9.918973 0.000000 11 C 2.203381 1.321551 5.650341 11.284635 2.088276 12 C 2.438349 3.602061 3.345591 9.962230 3.475130 13 C 3.300422 4.376165 2.955558 9.967148 4.273117 14 C 4.630647 5.868265 2.474294 10.036517 5.726943 15 C 5.748395 6.878867 3.182265 10.375172 6.761321 16 C 4.757605 6.437151 1.302970 8.885008 6.016477 17 C 6.084725 8.072173 2.305146 7.760264 7.402792 18 C 5.281889 7.385521 1.379651 6.862023 6.589038 19 C 8.207752 10.362506 6.482002 1.159868 9.081883 20 C 5.646687 7.874090 2.463317 5.387435 6.877750 21 C 6.531759 8.782652 3.726326 4.831215 7.724896 22 C 7.239134 9.494596 4.871025 3.508718 8.326659 23 C 7.163063 9.378804 5.079505 2.595293 8.156335 24 C 6.363457 8.530983 4.247542 3.509225 7.354496 25 C 5.554227 7.739674 2.868491 4.831978 6.674819 26 C 3.992528 4.275666 4.420514 11.307942 4.589234 27 C 4.332387 4.331976 5.187298 11.481492 4.664549 28 C 5.394006 4.861297 6.538352 12.795937 5.475146 29 C 6.087859 5.318282 7.208756 13.881075 6.152438 30 C 5.851850 5.268606 6.681889 13.747051 6.095285 31 C 4.872669 4.765864 5.351235 12.525774 5.362361 32 H 2.099311 2.151381 6.394611 9.639632 1.080842 33 H 3.231541 2.148779 6.124230 12.220769 3.147860 34 H 3.267488 5.017163 1.925727 8.129032 4.390592 35 H 5.106455 6.100789 3.316513 10.930666 6.141606 36 H 6.956534 8.969997 3.347933 7.718690 8.263734 37 H 6.897211 9.102166 4.065810 5.634884 8.115454 38 H 8.057610 10.296805 5.827831 3.491398 9.115154 39 H 6.624441 8.679306 4.887652 3.492247 7.493509 40 H 5.166331 7.237182 2.525521 5.645476 6.257479 41 H 4.125350 4.412194 4.937496 10.680421 4.472150 42 H 7.023850 6.024976 8.283457 14.883538 6.960030 43 H 6.650938 5.945682 7.440725 14.656860 6.868661 44 H 3.262786 3.968657 4.036830 10.875014 4.124959 45 H 2.522770 4.196157 2.737608 9.113392 3.756316 46 H 5.645343 6.910593 3.002143 9.651454 6.643476 47 H 6.656419 7.875536 3.486568 10.576432 7.732457 48 H 6.074508 6.860999 4.184777 11.331407 6.938683 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346227 1.553552 0.000000 14 C 4.760535 2.549248 1.563830 0.000000 15 C 5.839258 3.921324 2.560287 1.535518 0.000000 16 C 5.443134 2.968069 2.521200 1.506484 2.487520 17 C 7.220880 4.774929 4.810178 3.917145 4.683962 18 C 6.668601 4.355310 4.256153 3.668870 4.359654 19 C 10.330659 8.891783 8.888698 8.909282 9.277107 20 C 7.372840 5.318782 5.261095 4.931366 5.495093 21 C 8.341313 6.338619 6.491754 6.137502 6.787096 22 C 9.212233 7.410182 7.553778 7.333967 7.902545 23 C 9.215866 7.603572 7.587473 7.528032 7.942542 24 C 8.348961 6.779926 6.569548 6.589150 6.879256 25 C 7.384750 5.594779 5.322036 5.229791 5.568159 26 C 3.218340 2.512419 1.526215 2.538101 3.003474 27 C 3.606210 3.567811 2.533174 3.629263 3.682298 28 C 4.237680 4.702574 3.806453 4.778946 4.684897 29 C 4.539516 5.064431 4.351043 5.133801 5.126030 30 C 4.231984 4.383434 3.849073 4.427611 4.658694 31 C 3.575037 3.107883 2.562987 3.125087 3.624937 32 H 3.131936 4.461793 5.200850 6.636534 7.615845 33 H 1.080476 2.854819 3.539247 4.812919 5.838341 34 H 4.375838 2.655595 1.924541 2.487728 3.075454 35 H 4.872441 2.749978 2.166471 1.092106 2.154476 36 H 8.144791 5.732915 5.869196 4.953813 5.683878 37 H 8.579306 6.487929 6.781009 6.303457 7.067059 38 H 10.039801 8.262445 8.510130 8.263332 8.882935 39 H 8.602700 7.243196 6.914267 7.064391 7.216318 40 H 6.852497 5.129418 4.619212 4.608384 4.789499 41 H 3.913669 3.807969 2.725467 3.871175 3.833156 42 H 5.362992 6.109014 5.433899 6.185444 6.093874 43 H 4.886565 5.066506 4.698360 5.102192 5.371709 44 H 2.733435 1.090361 2.190364 2.807757 4.226708 45 H 3.308983 1.090312 2.180516 2.762019 4.198783 46 H 6.023858 4.220628 2.781884 2.169544 1.092036 47 H 6.795311 4.715338 3.510894 2.171498 1.092344 48 H 5.800460 4.242352 2.824882 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734864 6.613637 5.702159 0.000000 20 C 3.596577 2.537505 1.474673 4.227567 0.000000 21 C 4.716925 3.034767 2.503543 3.719572 1.400256 22 C 5.972910 4.411625 3.775457 2.453543 2.420882 23 C 6.316427 5.202698 4.266742 1.435425 2.792143 24 C 5.538500 4.939356 3.764803 2.453770 2.421024 25 C 4.155894 3.756635 2.486856 3.720075 1.399873 26 C 3.866638 6.243126 5.748521 10.258703 6.749530 27 C 4.882182 7.240853 6.554883 10.498120 7.363962 28 C 6.137848 8.534726 7.908918 11.833940 8.745474 29 C 6.585740 8.991433 8.551313 12.879548 9.539208 30 C 5.874210 8.214204 7.955359 12.693976 9.079914 31 C 4.527819 6.848386 6.598254 11.451282 7.747345 32 H 6.812722 8.022388 7.120195 8.897804 7.200393 33 H 5.697678 7.608874 7.193535 11.235571 8.050080 34 H 2.452597 4.194874 3.175122 7.071896 3.772056 35 H 2.120057 4.267354 4.329138 9.790005 5.699097 36 H 3.489689 1.079781 2.208798 6.611418 2.940089 37 H 4.822883 2.753570 2.729234 4.584728 2.161151 38 H 6.859490 5.077104 4.648593 2.675411 3.403666 39 H 6.179940 5.875685 4.633378 2.675765 3.403990 40 H 3.778716 4.023033 2.686530 4.593562 2.150957 41 H 4.904083 7.143394 6.283380 9.740149 6.905391 42 H 7.650922 10.059238 9.629149 13.898186 10.611100 43 H 6.517831 8.773334 8.654934 13.585785 9.854569 44 H 3.356168 5.095551 4.951174 9.787929 6.059465 45 H 2.579638 3.931038 3.509197 8.029983 4.423505 46 H 2.771810 4.805723 4.202336 8.590463 5.102805 47 H 2.697416 4.501043 4.416720 9.468537 5.611715 48 H 3.440361 5.716468 5.412473 10.249635 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399696 0.000000 24 C 2.789277 2.426750 1.399154 0.000000 25 C 2.414420 2.789179 2.407554 1.386117 0.000000 26 C 8.005824 9.042372 8.997989 7.904705 6.702558 27 C 8.678796 9.581030 9.337508 8.131719 7.056592 28 C 10.061993 10.964322 10.698002 9.472058 8.421354 29 C 10.818280 11.820298 11.680841 10.510349 9.378140 30 C 10.293808 11.396380 11.419518 10.343127 9.121280 31 C 8.937333 10.064349 10.147683 9.121937 7.867677 32 H 7.958755 8.392515 8.116771 7.367834 6.879418 33 H 9.047085 10.005579 10.068157 9.183603 8.136068 34 H 5.091476 5.978185 5.818177 4.709137 3.526682 35 H 6.793390 8.061473 8.385695 7.534681 6.162446 36 H 2.942659 4.262011 5.272421 5.281548 4.281335 37 H 1.084394 2.133394 3.385683 3.873436 3.402005 38 H 2.146832 1.083860 2.157614 3.408536 3.873014 39 H 3.873251 3.408643 2.157055 1.083982 2.147630 40 H 3.395716 3.872731 3.390733 2.142424 1.083569 41 H 8.238906 9.026208 8.650754 7.392224 6.418940 42 H 11.896277 12.887146 12.719677 11.529536 10.419257 43 H 11.021473 12.176219 12.282704 11.252641 9.998051 44 H 6.996757 8.149117 8.469489 7.717634 6.493473 45 H 5.341781 6.429202 6.724732 6.024417 4.851717 46 H 6.461548 7.448708 7.319076 6.159422 4.927935 47 H 6.817047 7.974645 8.117532 7.145061 5.828676 48 H 7.844092 8.946231 8.938043 7.824655 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443026 2.785964 2.380714 1.390394 0.000000 31 C 1.394884 2.378960 2.720485 2.394075 1.384315 32 H 5.559241 5.492078 6.269246 7.036543 7.090117 33 H 3.050293 3.544675 3.919455 3.900472 3.445966 34 H 3.196751 3.609167 4.993498 5.876988 5.634911 35 H 2.758509 4.040214 4.998742 5.055816 4.099575 36 H 7.296780 8.316049 9.604893 10.031241 9.209537 37 H 8.304542 9.118233 10.487063 11.128980 10.480177 38 H 10.013690 10.597164 11.981340 12.807192 12.337555 39 H 8.131740 8.174310 9.461580 10.592664 10.567071 40 H 5.898163 6.137403 7.480420 8.486089 8.320242 41 H 2.146051 1.081635 2.145982 3.402899 3.867493 42 H 3.908209 3.404896 2.147715 1.083161 2.162211 43 H 3.410134 3.868857 3.377244 2.162192 1.083384 44 H 2.752834 3.993131 4.928720 4.988007 4.059284 45 H 3.461361 4.469108 5.690038 6.121686 5.431055 46 H 3.332395 3.678415 4.770583 5.475993 5.248151 47 H 4.010122 4.742969 5.666635 5.989789 5.425314 48 H 2.668715 3.205887 3.956596 4.270759 3.875372 31 32 33 34 35 31 C 0.000000 32 H 6.399131 0.000000 33 H 2.983715 4.162755 0.000000 34 H 4.434738 5.026416 4.940800 0.000000 35 H 2.823930 7.125605 4.717503 3.490641 0.000000 36 H 7.846059 8.836563 8.537608 5.235123 5.212422 37 H 9.101527 8.416466 9.218540 5.621946 6.806307 38 H 10.990880 9.139019 10.837211 6.998901 8.928227 39 H 9.422366 7.415708 9.463975 4.995834 8.072159 40 H 7.124663 6.526370 7.564049 2.752203 5.623878 41 H 3.367027 5.154283 4.127960 3.169634 4.522695 42 H 3.386795 7.794861 4.662461 6.930412 6.063089 43 H 2.135613 7.882624 3.961390 6.556477 4.572279 44 H 2.821859 5.161063 2.695770 3.633816 2.562419 45 H 4.113923 4.605662 3.796518 2.540033 3.070409 46 H 4.258861 7.390177 6.180686 2.647535 3.061409 47 H 4.432521 8.586676 6.758137 3.888611 2.512405 48 H 3.076569 7.833202 5.640898 3.742594 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726908 2.457345 0.000000 39 H 6.291900 4.957376 4.303541 0.000000 40 H 4.747518 4.298136 4.956574 2.472076 0.000000 41 H 8.219130 8.789846 10.064654 7.332329 5.455054 42 H 11.095164 12.212049 13.878549 11.571077 9.507500 43 H 9.719627 11.124155 13.085633 11.528970 9.238522 44 H 5.985625 7.000119 8.945280 8.242361 6.076006 45 H 4.836538 5.447480 7.241178 6.598972 4.561498 46 H 5.816580 6.899038 8.475637 6.380669 4.040599 47 H 5.393011 7.007449 8.908450 7.556062 5.157863 48 H 6.714288 8.125818 9.936723 8.085666 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950470 2.518448 0.000000 44 H 4.475960 5.984964 4.539064 0.000000 45 H 4.538473 7.176855 6.087647 1.771928 0.000000 46 H 3.518053 6.435845 6.082563 4.762066 4.411491 47 H 4.911870 6.909213 6.005710 4.906646 4.853134 48 H 3.563939 5.171970 4.573528 4.424015 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 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): 0.2318997 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722631493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298067457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 0.000007 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000931 0.000001838 0.000001946 2 9 0.000000700 0.000002134 0.000000724 3 9 -0.000001104 -0.000000797 -0.000001101 4 8 0.000000103 -0.000001567 0.000000254 5 7 0.000000612 0.000001238 -0.000000406 6 7 0.000002660 -0.000001650 -0.000000098 7 7 0.000001469 -0.000001869 -0.000000116 8 7 0.000000620 0.000000182 -0.000000193 9 7 -0.000000570 -0.000002977 -0.000001766 10 6 0.000003879 -0.000001826 -0.000000306 11 6 0.000000204 -0.000001870 -0.000000564 12 6 0.000001322 -0.000000373 0.000000809 13 6 -0.000000803 0.000001823 0.000000196 14 6 -0.000000202 0.000001466 0.000000735 15 6 -0.000002571 0.000001397 0.000000914 16 6 -0.000001114 0.000000400 0.000001362 17 6 -0.000000926 0.000001429 0.000000200 18 6 -0.000000398 0.000000898 -0.000000197 19 6 0.000000611 -0.000002711 -0.000002447 20 6 0.000000400 0.000000079 -0.000001523 21 6 0.000000381 -0.000000908 0.000001530 22 6 -0.000000877 -0.000000561 -0.000000931 23 6 0.000001081 -0.000001903 -0.000001303 24 6 -0.000000960 -0.000001879 -0.000000056 25 6 -0.000000087 -0.000000898 -0.000001259 26 6 0.000000104 0.000000488 -0.000000838 27 6 -0.000001427 -0.000000471 0.000000553 28 6 -0.000001760 0.000000215 -0.000000189 29 6 -0.000000181 0.000001259 -0.000000243 30 6 -0.000000663 0.000000895 0.000001815 31 6 -0.000000523 0.000002248 0.000000098 32 1 0.000002294 -0.000002165 -0.000000671 33 1 0.000002168 0.000000268 0.000000544 34 1 -0.000000600 -0.000000036 -0.000000435 35 1 0.000000541 0.000001522 0.000001393 36 1 0.000000415 0.000001452 0.000001161 37 1 0.000000936 0.000000088 0.000000339 38 1 0.000000901 -0.000001093 -0.000000662 39 1 -0.000001058 -0.000002066 -0.000001589 40 1 -0.000001120 -0.000000892 -0.000000664 41 1 -0.000001093 -0.000000389 -0.000000586 42 1 -0.000001031 0.000000700 0.000000363 43 1 -0.000000151 0.000001691 0.000001260 44 1 0.000000913 0.000001103 0.000000820 45 1 0.000001377 0.000000232 -0.000000095 46 1 -0.000001705 0.000000608 -0.000000121 47 1 -0.000001904 0.000001924 0.000000799 48 1 -0.000001794 0.000001326 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003879 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001814 RMS 0.000000379 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 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= -5.41D-11 DEPred=-9.72D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00272 0.00307 0.00491 0.00603 Eigenvalues --- 0.00802 0.00933 0.01267 0.01310 0.01439 Eigenvalues --- 0.01583 0.01741 0.01787 0.01839 0.01946 Eigenvalues --- 0.01971 0.02030 0.02098 0.02152 0.02181 Eigenvalues --- 0.02214 0.02235 0.02325 0.02372 0.02384 Eigenvalues --- 0.02464 0.02538 0.02641 0.02790 0.02901 Eigenvalues --- 0.03222 0.03549 0.03950 0.04375 0.04722 Eigenvalues --- 0.05163 0.05270 0.05472 0.05485 0.05580 Eigenvalues --- 0.05683 0.05971 0.06555 0.06703 0.07085 Eigenvalues --- 0.07989 0.08203 0.08570 0.09252 0.10787 Eigenvalues --- 0.11109 0.12105 0.12660 0.13442 0.13586 Eigenvalues --- 0.13961 0.14279 0.14509 0.15167 0.15447 Eigenvalues --- 0.15698 0.15744 0.15864 0.16032 0.16850 Eigenvalues --- 0.17686 0.18480 0.18902 0.19179 0.19742 Eigenvalues --- 0.20459 0.20852 0.21187 0.21500 0.22147 Eigenvalues --- 0.22384 0.22769 0.22795 0.23215 0.23696 Eigenvalues --- 0.24115 0.24302 0.25361 0.26236 0.26429 Eigenvalues --- 0.27975 0.28290 0.29387 0.29525 0.30079 Eigenvalues --- 0.30731 0.32295 0.32621 0.33556 0.34024 Eigenvalues --- 0.34272 0.34390 0.34662 0.34816 0.35268 Eigenvalues --- 0.35355 0.35456 0.35592 0.35604 0.35640 Eigenvalues --- 0.35842 0.36041 0.36305 0.36631 0.36707 Eigenvalues --- 0.37407 0.37884 0.38468 0.40024 0.40780 Eigenvalues --- 0.41126 0.42125 0.42440 0.43223 0.44510 Eigenvalues --- 0.45052 0.45520 0.46145 0.46578 0.47219 Eigenvalues --- 0.47926 0.48332 0.48872 0.49403 0.50185 Eigenvalues --- 0.50629 0.51668 0.52707 0.53322 0.59424 Eigenvalues --- 0.59978 0.65742 1.26201 Eigenvalue 1 is 8.88D-07 Eigenvector: D56 D54 D55 D62 D60 1 -0.25520 -0.24553 -0.24142 -0.23160 -0.22193 D61 D59 D57 D58 D76 1 -0.21782 -0.21521 -0.20554 -0.20143 0.18783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-7.37331037D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10116 0.08882 0.61886 0.05147 0.13968 Iteration 1 RMS(Cart)= 0.00005767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 0.00001 0.00001 2.54157 R5 2.65415 0.00000 0.00000 0.00001 0.00001 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55561 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00002 -0.00002 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64610 0.00000 0.00000 0.00001 0.00001 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00002 -0.00003 1.86052 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 -0.00001 -0.00001 2.12277 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15149 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 -0.00001 1.91498 A25 1.90810 0.00000 0.00001 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00001 1.94416 A28 1.92662 0.00000 0.00000 0.00002 0.00002 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 -0.00001 -0.00001 1.92288 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00001 1.92879 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A44 2.24732 0.00000 0.00000 -0.00001 -0.00001 2.24731 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10030 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 -0.00001 -0.00001 2.09918 A56 2.09604 0.00000 0.00000 0.00001 0.00001 2.09604 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09282 0.00000 0.00000 -0.00002 -0.00002 2.09281 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 -0.00001 -0.00001 2.09956 A63 2.10634 0.00000 0.00000 -0.00001 -0.00001 2.10633 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00001 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00001 0.00001 2.13828 A75 2.06199 0.00000 0.00000 0.00000 -0.00001 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00001 0.00000 -0.00001 3.14153 A85 3.14186 0.00000 0.00000 -0.00001 0.00000 3.14185 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 -0.00001 -0.00001 3.12759 D3 0.00806 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.26511 0.00000 -0.00001 -0.00001 -0.00002 1.26510 D6 -0.84828 0.00000 -0.00001 0.00000 -0.00001 -0.84829 D7 -2.94935 0.00000 -0.00001 0.00000 -0.00001 -2.94936 D8 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D9 3.08672 0.00000 -0.00001 0.00001 0.00000 3.08672 D10 -0.00605 0.00000 0.00000 0.00000 -0.00001 -0.00606 D11 -3.14007 0.00000 0.00000 0.00005 0.00005 -3.14002 D12 -3.08137 0.00000 0.00001 -0.00002 -0.00001 -3.08138 D13 0.06780 0.00000 0.00001 0.00003 0.00004 0.06784 D14 -1.58220 0.00000 0.00000 0.00000 0.00000 -1.58220 D15 2.55938 0.00000 0.00000 -0.00001 -0.00001 2.55936 D16 0.51571 0.00000 0.00000 0.00001 0.00000 0.51571 D17 1.48649 0.00000 -0.00001 0.00002 0.00000 1.48649 D18 -0.65512 0.00000 -0.00002 0.00001 -0.00001 -0.65513 D19 -2.69879 0.00000 -0.00002 0.00002 0.00001 -2.69878 D20 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D23 -3.13533 0.00000 0.00001 0.00000 0.00001 -3.13532 D24 0.00409 0.00000 0.00000 0.00001 0.00001 0.00410 D25 3.13776 0.00000 0.00000 -0.00004 -0.00005 3.13771 D26 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13581 0.00000 0.00000 0.00001 0.00001 -3.13581 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 -0.00001 -0.00001 -3.13629 D30 0.95312 0.00000 0.00001 0.00003 0.00004 0.95316 D31 3.07523 0.00000 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0.00000 0.00001 0.00002 0.00003 2.04353 D51 -1.06624 0.00000 0.00001 0.00000 0.00001 -1.06623 D52 -2.13100 0.00000 0.00001 0.00002 0.00002 -2.13098 D53 1.04244 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00713 0.00000 -0.00001 0.00007 0.00006 1.00719 D55 3.10357 0.00000 -0.00001 0.00007 0.00006 3.10363 D56 -1.08915 0.00000 -0.00001 0.00007 0.00006 -1.08908 D57 -1.13146 0.00000 -0.00001 0.00006 0.00005 -1.13141 D58 0.96499 0.00000 -0.00001 0.00006 0.00004 0.96503 D59 3.05545 0.00000 -0.00001 0.00006 0.00005 3.05550 D60 3.08510 0.00000 -0.00001 0.00006 0.00005 3.08515 D61 -1.10164 0.00000 -0.00001 0.00006 0.00005 -1.10159 D62 0.98882 0.00000 -0.00001 0.00007 0.00006 0.98888 D63 2.36970 0.00000 0.00000 0.00000 0.00000 2.36970 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76453 0.00000 0.00000 0.00000 0.00001 -1.76452 D66 1.36144 0.00000 0.00001 0.00000 0.00001 1.36145 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84755 0.00000 0.00001 0.00000 0.00000 -2.84755 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13763 0.00000 -0.00001 0.00001 0.00000 3.13763 D71 3.10447 0.00000 0.00000 0.00001 0.00001 3.10448 D72 -0.02643 0.00000 0.00000 0.00002 0.00002 -0.02641 D73 2.83191 0.00000 0.00002 -0.00003 -0.00002 2.83190 D74 -0.30745 0.00000 0.00002 -0.00004 -0.00002 -0.30747 D75 -0.32086 0.00000 0.00002 -0.00005 -0.00003 -0.32089 D76 2.82297 0.00000 0.00002 -0.00005 -0.00003 2.82293 D77 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13261 D78 -0.02747 0.00000 0.00000 0.00002 0.00002 -0.02745 D79 -0.01118 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D80 3.11190 0.00000 0.00000 0.00003 0.00003 3.11193 D81 -3.13627 0.00000 0.00000 -0.00001 -0.00001 -3.13628 D82 -0.00122 0.00000 0.00000 0.00000 0.00001 -0.00121 D83 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13922 0.00000 0.00000 0.00003 0.00003 3.13925 D87 -3.11605 0.00000 0.00000 -0.00002 -0.00002 -3.11607 D88 0.01588 0.00000 0.00000 -0.00001 -0.00001 0.01588 D89 3.13794 0.00000 0.00000 -0.00002 -0.00002 3.13792 D90 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 D91 0.00598 0.00000 0.00000 -0.00003 -0.00003 0.00596 D92 -3.13158 0.00000 0.00000 -0.00002 -0.00002 -3.13160 D93 -3.14155 0.00000 0.00000 0.00000 -0.00001 -3.14155 D94 0.00323 0.00000 0.00000 0.00001 0.00001 0.00324 D95 -0.00399 0.00000 0.00000 -0.00001 -0.00001 -0.00400 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13503 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10969 0.00000 0.00000 -0.00003 -0.00003 -3.10972 D102 0.02725 0.00000 -0.00001 -0.00002 -0.00002 0.02723 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02208 D106 3.10876 0.00000 0.00001 0.00003 0.00004 3.10880 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 -0.00001 -0.00001 0.00223 D112 -3.13736 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00069 D118 3.14115 0.00000 0.00001 -0.00001 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00001 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 -0.00001 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 0.00002 0.00001 -0.00872 D124 -3.13978 0.00000 -0.00001 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.183001D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927849 6.677452 2 9 0 -2.006597 10.812477 2.835620 3 9 0 2.412474 9.468822 0.000238 4 8 0 1.073036 8.393420 4.471692 5 7 0 1.117146 11.170112 5.084198 6 7 0 2.152235 10.907026 5.913826 7 7 0 2.698770 12.551972 4.461703 8 7 0 -0.511426 7.358185 6.486325 9 7 0 3.789824 4.281480 11.978320 10 6 0 3.071495 11.760221 5.502027 11 6 0 1.463137 12.146118 4.227204 12 6 0 -0.104826 10.396246 5.145471 13 6 0 -0.064392 9.169071 4.193667 14 6 0 -1.365173 8.319614 4.372348 15 6 0 -1.373877 7.104423 3.433702 16 6 0 -1.499432 7.859437 5.800530 17 6 0 -2.209287 7.235672 8.040669 18 6 0 -0.890991 7.007037 7.765417 19 6 0 2.997797 4.743849 11.268249 20 6 0 0.109614 6.428777 8.681422 21 6 0 -0.108417 6.398261 10.064269 22 6 0 0.832796 5.843321 10.916354 23 6 0 2.017422 5.315814 10.389528 24 6 0 2.251151 5.348536 9.010426 25 6 0 1.300460 5.902278 8.167289 26 6 0 0.062731 9.652314 2.751566 27 6 0 1.188256 9.325189 1.997426 28 6 0 1.313627 9.799259 0.701814 29 6 0 0.353429 10.599858 0.105890 30 6 0 -0.775109 10.932366 0.846866 31 6 0 -0.898880 10.457710 2.141356 32 1 0 4.042826 11.817691 5.972598 33 1 0 0.793065 12.525638 3.469316 34 1 0 0.904184 7.946088 5.320599 35 1 0 -2.219698 8.957290 4.136025 36 1 0 -2.757818 7.022066 8.945885 37 1 0 -1.011559 6.825400 10.485931 38 1 0 0.658209 5.825149 11.985905 39 1 0 3.169796 4.939954 8.605251 40 1 0 1.475224 5.923897 7.098125 41 1 0 1.961458 8.705067 2.430484 42 1 0 0.485977 10.953262 -0.909382 43 1 0 -1.558346 11.555668 0.432432 44 1 0 -0.946306 11.045128 4.901035 45 1 0 -0.209962 10.061603 6.177816 46 1 0 -0.494857 6.482302 3.614897 47 1 0 -2.270621 6.503261 3.600047 48 1 0 -1.365039 7.426830 2.390130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904439 0.000000 3 F 8.727985 5.419685 0.000000 4 O 4.649072 4.244138 4.790041 0.000000 5 N 5.472030 3.865459 5.515334 2.843788 0.000000 6 N 5.994240 5.174956 6.091525 3.092351 1.352370 7 N 7.660746 5.273563 5.430695 4.465050 2.190564 8 N 2.553175 5.243598 7.421139 2.764232 4.375957 9 N 9.348818 12.642839 13.125550 8.979891 10.105710 10 C 7.269487 5.813343 5.996207 4.048552 2.083816 11 C 6.607092 3.969151 5.092779 3.780833 1.344149 12 C 4.096443 3.020827 5.802615 2.419224 1.447702 13 C 4.035580 2.883962 4.879504 1.404519 2.488623 14 C 2.848937 2.997887 5.891234 2.441348 3.846294 15 C 3.717679 3.808898 5.631653 2.954035 5.045708 16 C 1.733229 4.215253 7.178894 2.944238 4.280208 17 C 1.717993 6.318793 9.539190 4.985139 5.940176 18 C 2.539594 6.326836 8.790408 4.077754 5.343477 19 C 8.191556 11.531758 12.232581 7.950928 9.114614 20 C 3.986055 7.607140 9.481982 4.744452 6.036174 21 C 4.704291 8.679963 10.819795 6.054205 7.005261 22 C 6.078603 9.902168 11.610393 6.935011 7.903772 23 C 6.760580 10.171900 11.195574 6.736787 7.951719 24 C 6.292501 9.279617 9.908898 5.591008 7.112804 25 C 4.975479 7.967018 8.980954 4.462616 6.106483 26 C 5.265280 2.373850 3.622812 2.358891 2.976017 27 C 6.429398 3.622386 2.346935 2.646406 3.596798 28 C 7.599769 4.074755 1.344939 4.030664 4.595991 29 C 7.843654 3.614742 2.351610 4.944334 5.068729 30 C 6.923972 2.342238 3.608244 4.795962 4.646733 31 C 5.600110 1.354584 4.065384 3.685134 3.637608 32 H 8.070252 6.888150 6.621504 4.774726 3.125415 33 H 6.765001 3.342843 4.899093 4.261263 2.133148 34 H 4.126568 4.781627 5.735843 0.974299 3.239687 35 H 2.848934 2.275562 6.230844 3.357487 4.114625 36 H 2.453872 7.229584 10.618057 6.047681 6.865440 37 H 4.432333 8.684132 11.342903 6.555554 7.251664 38 H 6.777281 10.756503 12.649507 7.951823 8.741443 39 H 7.114957 9.724722 9.753483 5.780064 7.444868 40 H 4.914959 7.361402 7.989051 3.627458 5.630888 41 H 6.571632 4.511183 2.587051 2.247877 3.719074 42 H 8.877819 4.500865 2.596605 5.987770 6.030622 43 H 7.363372 2.555107 4.506565 5.765380 5.380133 44 H 4.130567 2.333298 6.146865 3.360600 2.075332 45 H 3.542206 3.868073 6.737286 2.709202 2.045974 46 H 4.208208 4.652209 5.517031 2.616249 5.170393 47 H 3.467210 4.384449 6.609429 3.938592 5.954760 48 H 4.613246 3.474574 4.914358 3.348344 5.237500 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.474049 6.432720 0.000000 9 N 9.130041 11.229024 7.624229 0.000000 10 C 1.320060 1.359437 5.760563 9.919170 0.000000 11 C 2.203384 1.321551 5.650384 11.284760 2.088278 12 C 2.438358 3.602062 3.345598 9.962253 3.475137 13 C 3.300435 4.376178 2.955576 9.967164 4.273131 14 C 4.630660 5.868260 2.474294 10.036500 5.726952 15 C 5.748414 6.878884 3.182252 10.375129 6.761343 16 C 4.757658 6.437177 1.302968 8.884993 6.016527 17 C 6.084831 8.072240 2.305151 7.760263 7.402898 18 C 5.282000 7.385609 1.379656 6.862015 6.589157 19 C 8.207897 10.362687 6.481989 1.159868 9.082083 20 C 5.646822 7.874216 2.463318 5.387427 6.877905 21 C 6.531898 8.782779 3.726332 4.831214 7.725057 22 C 7.239290 9.494756 4.871026 3.508722 8.326849 23 C 7.163221 9.378983 5.079502 2.595288 8.156538 24 C 6.363610 8.531163 4.247540 3.509205 7.354695 25 C 5.554378 7.739837 2.868490 4.831964 6.675004 26 C 3.992520 4.275662 4.420534 11.307965 4.589223 27 C 4.332395 4.332025 5.187315 11.481524 4.664568 28 C 5.394022 4.861359 6.538366 12.795977 5.475172 29 C 6.087871 5.318316 7.208771 13.881113 6.152448 30 C 5.851842 5.268586 6.681901 13.747078 6.095262 31 C 4.872649 4.765818 5.351256 12.525798 5.362323 32 H 2.099310 2.151386 6.394711 9.639874 1.080844 33 H 3.231543 2.148775 6.124264 12.220877 3.147859 34 H 3.267522 5.017212 1.925747 8.129054 4.390645 35 H 5.106451 6.100749 3.316511 10.930652 6.141588 36 H 6.956646 8.970067 3.347938 7.718685 8.263847 37 H 6.897348 9.102280 4.065813 5.634895 8.115608 38 H 8.057775 10.296973 5.827832 3.491416 9.115356 39 H 6.624587 8.679498 4.887646 3.492222 7.493711 40 H 5.166477 7.237346 2.525521 5.645459 6.257658 41 H 4.125371 4.412274 4.937519 10.680460 4.472194 42 H 7.023867 6.025021 8.283470 14.883580 6.960046 43 H 6.650926 5.945643 7.440735 14.656884 6.868628 44 H 3.262786 3.968649 4.036808 10.875009 4.124958 45 H 2.522777 4.196154 2.737614 9.113394 3.756322 46 H 5.645383 6.910661 3.002091 9.651371 6.643535 47 H 6.656453 7.875545 3.486584 10.576426 7.732487 48 H 6.074488 6.860980 4.184756 11.331339 6.938660 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346234 1.553552 0.000000 14 C 4.760519 2.549234 1.563820 0.000000 15 C 5.839262 3.921319 2.560287 1.535519 0.000000 16 C 5.443143 2.968068 2.521208 1.506484 2.487506 17 C 7.220920 4.774950 4.810200 3.917146 4.683938 18 C 6.668660 4.355331 4.256178 3.668872 4.359634 19 C 10.330783 8.891809 8.888718 8.909268 9.277066 20 C 7.372928 5.318810 5.261124 4.931367 5.495071 21 C 8.341401 6.338649 6.491787 6.137508 6.787081 22 C 9.212345 7.410219 7.553812 7.333970 7.902522 23 C 9.215992 7.603608 7.587505 7.528029 7.942515 24 C 8.349090 6.779961 6.569581 6.589148 6.879230 25 C 7.384868 5.594815 5.322070 5.229789 5.568130 26 C 3.218338 2.512428 1.526218 2.538097 3.003482 27 C 3.606259 3.567830 2.533174 3.629247 3.682285 28 C 4.237743 4.702604 3.806456 4.778926 4.684873 29 C 4.539560 5.064468 4.351052 5.133787 5.126011 30 C 4.231976 4.383458 3.849078 4.427603 4.658690 31 C 3.574997 3.107894 2.562994 3.125093 3.624958 32 H 3.131942 4.461801 5.200868 6.636550 7.615876 33 H 1.080474 2.854823 3.539274 4.812909 5.838363 34 H 4.375865 2.655569 1.924527 2.487707 3.075442 35 H 4.872392 2.749956 2.166453 1.092105 2.154481 36 H 8.144834 5.732940 5.869220 4.953820 5.683857 37 H 8.579384 6.487959 6.781040 6.303461 7.067040 38 H 10.039920 8.262487 8.510167 8.263334 8.882910 39 H 8.602836 7.243228 6.914295 7.064384 7.216288 40 H 6.852618 5.129456 4.619248 4.608381 4.789469 41 H 3.913740 3.807988 2.725469 3.871160 3.833141 42 H 5.363045 6.109056 5.433908 6.185429 6.093850 43 H 4.886540 5.066529 4.698365 5.102186 5.371707 44 H 2.733430 1.090360 2.190372 2.807737 4.226705 45 H 3.308980 1.090310 2.180516 2.762020 4.198782 46 H 6.023908 4.220632 2.781906 2.169538 1.092036 47 H 6.795300 4.715329 3.510893 2.171502 1.092343 48 H 5.800439 4.242342 2.824859 2.173994 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734850 6.613636 5.702151 0.000000 20 C 3.596575 2.537508 1.474673 4.227559 0.000000 21 C 4.716930 3.034777 2.503548 3.719571 1.400263 22 C 5.972911 4.411630 3.775458 2.453547 2.420883 23 C 6.316421 5.202697 4.266739 1.435420 2.792140 24 C 5.538495 4.939353 3.764801 2.453751 2.421021 25 C 4.155889 3.756633 2.486856 3.720062 1.399874 26 C 3.866646 6.243143 5.748546 10.258730 6.749561 27 C 4.882181 7.240867 6.554908 10.498156 7.363998 28 C 6.137843 8.534734 7.908940 11.833982 8.745509 29 C 6.585737 8.991439 8.551333 12.879588 9.539240 30 C 5.874208 8.214207 7.955374 12.694005 9.079940 31 C 4.527830 6.848400 6.598277 11.451309 7.747375 32 H 6.812783 8.022514 7.120333 8.898047 7.200574 33 H 5.697678 7.608884 7.193572 11.235677 8.050146 34 H 2.452594 4.194898 3.175155 7.071923 3.772095 35 H 2.120057 4.267355 4.329138 9.789993 5.699097 36 H 3.489696 1.079783 2.208795 6.611410 2.940085 37 H 4.822886 2.753576 2.729236 4.584737 2.161156 38 H 6.859490 5.077105 4.648591 2.675427 3.403665 39 H 6.179930 5.875680 4.633373 2.675743 3.403985 40 H 3.778710 4.023029 2.686530 4.593547 2.150959 41 H 4.904086 7.143417 6.283413 9.740192 6.905436 42 H 7.650917 10.059241 9.629168 13.898228 10.611132 43 H 6.517827 8.773332 8.654945 13.585810 9.854589 44 H 3.356139 5.095525 4.951154 9.787925 6.059454 45 H 2.579654 3.931082 3.509224 8.029989 4.423527 46 H 2.771763 4.805652 4.202272 8.590381 5.102737 47 H 2.697420 4.501034 4.416727 9.468531 5.611724 48 H 3.440355 5.716457 5.412454 10.249572 6.538430 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407628 1.399695 0.000000 24 C 2.789277 2.426748 1.399151 0.000000 25 C 2.414428 2.789183 2.407554 1.386118 0.000000 26 C 8.005859 9.042411 8.998028 7.904746 6.702597 27 C 8.678838 9.581077 9.337557 8.131770 7.056637 28 C 10.062035 10.964373 10.698056 9.472112 8.421398 29 C 10.818320 11.820346 11.680890 10.510399 9.378181 30 C 10.293838 11.396417 11.419556 10.343167 9.121313 31 C 8.937366 10.064386 10.147721 9.121977 7.867714 32 H 7.958946 8.392742 8.117015 7.368071 6.879633 33 H 9.047145 10.005664 10.068264 9.183719 8.136172 34 H 5.091516 5.978227 5.818220 4.709184 3.526732 35 H 6.793395 8.061476 8.385692 7.534678 6.162443 36 H 2.942659 4.262007 5.272411 5.281537 4.281327 37 H 1.084396 2.133399 3.385686 3.873438 3.402012 38 H 2.146825 1.083859 2.157615 3.408534 3.873018 39 H 3.873251 3.408642 2.157054 1.083981 2.147626 40 H 3.395725 3.872735 3.390734 2.142428 1.083569 41 H 8.238957 9.026265 8.650812 7.392284 6.418994 42 H 11.896317 12.887196 12.719729 11.529587 10.419298 43 H 11.021498 12.176251 12.282738 11.252676 9.998080 44 H 6.996744 8.149114 8.469491 7.717641 6.493480 45 H 5.341807 6.429229 6.724750 6.024429 4.851738 46 H 6.461486 7.448640 7.319007 6.159360 4.927867 47 H 6.817061 7.974652 8.117536 7.145069 5.828680 48 H 7.844072 8.946199 8.937997 7.824606 6.542531 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405788 1.385305 0.000000 29 C 2.825234 2.428914 1.384942 0.000000 30 C 2.443028 2.785966 2.380712 1.390398 0.000000 31 C 1.394888 2.378961 2.720483 2.394078 1.384313 32 H 5.559232 5.492097 6.269271 7.036550 7.090093 33 H 3.050335 3.544785 3.919590 3.900583 3.446002 34 H 3.196746 3.609168 4.993501 5.876990 5.634906 35 H 2.758490 4.040186 4.998710 5.055789 4.099552 36 H 7.296800 8.316066 9.604903 10.031250 9.209543 37 H 8.304574 9.118270 10.487100 11.129015 10.480203 38 H 10.013731 10.597214 11.981395 12.807244 12.337595 39 H 8.131779 8.174359 9.461634 10.592713 10.567110 40 H 5.898204 6.137448 7.480464 8.486129 8.320276 41 H 2.146051 1.081634 2.145982 3.402899 3.867493 42 H 3.908214 3.404901 2.147715 1.083162 2.162217 43 H 3.410136 3.868858 3.377243 2.162195 1.083384 44 H 2.752871 3.993179 4.928786 4.988085 4.059348 45 H 3.461368 4.469113 5.690056 6.121717 5.431081 46 H 3.332450 3.678463 4.770626 5.476037 5.248200 47 H 4.010110 4.742942 5.666585 5.989731 5.425267 48 H 2.668697 3.205822 3.956524 4.270713 3.875366 31 32 33 34 35 31 C 0.000000 32 H 6.399095 0.000000 33 H 2.983702 4.162758 0.000000 34 H 4.434734 5.026479 4.940837 0.000000 35 H 2.823920 7.125595 4.717451 3.490614 0.000000 36 H 7.846076 8.836697 8.537616 5.235148 5.212429 37 H 9.101555 8.416648 9.218583 5.621981 6.806311 38 H 10.990919 9.139259 10.837298 6.998943 8.928229 39 H 9.422404 7.415950 9.464105 4.995876 8.072151 40 H 7.124703 6.526577 7.564164 2.752261 5.623874 41 H 3.367029 5.154328 4.128083 3.169644 4.522671 42 H 3.386798 7.794874 4.662581 6.930415 6.063061 43 H 2.135610 7.882589 3.961393 6.556470 4.572259 44 H 2.821902 5.161060 2.695763 3.633786 2.562388 45 H 4.113942 4.605667 3.796512 2.539990 3.070417 46 H 4.258923 7.390243 6.180764 2.647528 3.061408 47 H 4.432507 8.586721 6.758127 3.888629 2.512394 48 H 3.076593 7.833182 5.640912 3.742546 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726899 2.457346 0.000000 39 H 6.291886 4.957379 4.303541 0.000000 40 H 4.747509 4.298143 4.956578 2.472074 0.000000 41 H 8.219155 8.789893 10.064714 7.332388 5.455108 42 H 11.095170 12.212085 13.878604 11.571128 9.507539 43 H 9.719628 11.124174 13.085668 11.529006 9.238553 44 H 5.985601 7.000102 8.945280 8.242370 6.076020 45 H 4.836586 5.447515 7.241213 6.598977 4.561516 46 H 5.816509 6.898972 8.475565 6.380608 4.040534 47 H 5.393005 7.007454 8.908452 7.556067 5.157865 48 H 6.714283 8.125802 9.936691 8.085606 5.700098 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950470 2.518455 0.000000 44 H 4.476002 5.985049 4.539124 0.000000 45 H 4.538475 7.176891 6.087677 1.771919 0.000000 46 H 3.518096 6.435885 6.082609 4.762073 4.411476 47 H 4.911855 6.909145 6.005658 4.906621 4.853144 48 H 3.563860 5.171921 4.573538 4.424031 4.756343 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318994 0.0729707 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660109147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235546820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000053 0.000005 -0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3643 3431. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000532 0.000001960 0.000001029 2 9 -0.000001447 0.000003002 0.000002620 3 9 -0.000005830 0.000000460 0.000001698 4 8 -0.000003624 0.000000657 0.000001622 5 7 0.000004372 -0.000002325 0.000003745 6 7 -0.000000550 -0.000001442 -0.000003926 7 7 0.000003337 -0.000001398 -0.000002871 8 7 0.000001299 -0.000001255 0.000002748 9 7 -0.000000366 -0.000003169 -0.000002211 10 6 0.000001829 -0.000002573 0.000002386 11 6 0.000000644 0.000001225 0.000003094 12 6 0.000003384 0.000002316 -0.000000014 13 6 0.000003202 0.000003475 -0.000000143 14 6 -0.000004245 -0.000001639 -0.000000875 15 6 -0.000000811 0.000002482 0.000000359 16 6 -0.000002572 0.000003336 0.000001897 17 6 0.000001592 0.000001347 0.000001837 18 6 0.000000758 0.000000871 -0.000002425 19 6 0.000001543 -0.000003716 0.000002051 20 6 -0.000000533 0.000000170 0.000002052 21 6 -0.000000797 -0.000002573 -0.000005694 22 6 -0.000002305 -0.000000060 0.000000579 23 6 0.000001730 -0.000001198 -0.000002449 24 6 -0.000001535 -0.000002565 -0.000005062 25 6 -0.000001235 0.000001404 0.000000810 26 6 -0.000002540 0.000001891 -0.000000130 27 6 -0.000001066 0.000000204 -0.000002131 28 6 0.000003835 -0.000001733 -0.000001508 29 6 -0.000002359 0.000002411 0.000001916 30 6 0.000001845 0.000001297 -0.000001369 31 6 0.000002057 -0.000002288 0.000000893 32 1 0.000001295 -0.000001994 -0.000002145 33 1 0.000001831 -0.000000599 -0.000001709 34 1 0.000002012 -0.000002111 0.000000023 35 1 -0.000000830 0.000001196 0.000001083 36 1 0.000000281 0.000001896 -0.000000711 37 1 0.000002749 0.000000449 0.000000496 38 1 0.000001918 -0.000000762 0.000000324 39 1 -0.000000764 -0.000002364 -0.000000993 40 1 -0.000001127 -0.000000985 -0.000000322 41 1 -0.000000810 -0.000000819 -0.000000290 42 1 -0.000001278 0.000000533 0.000000871 43 1 -0.000000083 0.000001715 0.000001172 44 1 0.000000281 0.000000537 -0.000000722 45 1 0.000001713 -0.000000920 0.000001149 46 1 -0.000002026 0.000000207 -0.000000680 47 1 -0.000002227 0.000001787 0.000001372 48 1 -0.000002013 0.000001661 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000002023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005420 RMS 0.000001020 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 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 7.34D-10 DEPred=-1.18D-10 R=-6.20D+00 Trust test=-6.20D+00 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00218 0.00305 0.00352 0.00528 Eigenvalues --- 0.00787 0.00913 0.01032 0.01335 0.01534 Eigenvalues --- 0.01674 0.01684 0.01816 0.01848 0.01864 Eigenvalues --- 0.02009 0.02034 0.02103 0.02144 0.02165 Eigenvalues --- 0.02195 0.02240 0.02304 0.02343 0.02381 Eigenvalues --- 0.02461 0.02560 0.02658 0.02728 0.02888 Eigenvalues --- 0.03142 0.03605 0.03804 0.04428 0.04697 Eigenvalues --- 0.04932 0.05148 0.05268 0.05432 0.05495 Eigenvalues --- 0.05636 0.05779 0.06588 0.06694 0.07394 Eigenvalues --- 0.07771 0.08151 0.08365 0.08883 0.11071 Eigenvalues --- 0.11717 0.12311 0.13159 0.13570 0.13900 Eigenvalues --- 0.14347 0.14375 0.14623 0.15228 0.15397 Eigenvalues --- 0.15579 0.15744 0.15846 0.16157 0.16534 Eigenvalues --- 0.18003 0.18333 0.18958 0.19319 0.19418 Eigenvalues --- 0.20843 0.20967 0.21170 0.21920 0.22046 Eigenvalues --- 0.22436 0.22722 0.22744 0.23191 0.23530 Eigenvalues --- 0.24070 0.24295 0.25497 0.25984 0.26867 Eigenvalues --- 0.28195 0.28245 0.28999 0.29505 0.30021 Eigenvalues --- 0.30518 0.32127 0.32587 0.33629 0.33882 Eigenvalues --- 0.34044 0.34349 0.34736 0.34878 0.35248 Eigenvalues --- 0.35452 0.35489 0.35510 0.35584 0.35639 Eigenvalues --- 0.35764 0.35967 0.36100 0.36537 0.36843 Eigenvalues --- 0.37197 0.37674 0.38623 0.39645 0.40027 Eigenvalues --- 0.41199 0.42365 0.42424 0.42871 0.44114 Eigenvalues --- 0.44730 0.45731 0.46001 0.46716 0.47207 Eigenvalues --- 0.47947 0.48283 0.48636 0.49200 0.49851 Eigenvalues --- 0.51317 0.51335 0.52756 0.53507 0.59124 Eigenvalues --- 0.59728 0.65913 1.26105 Eigenvalue 1 is 3.08D-06 Eigenvector: D76 D75 D74 D73 D62 1 -0.38979 -0.38202 -0.32526 -0.31749 0.16027 D59 D16 D15 D60 D61 1 0.15697 -0.15108 -0.14916 0.14742 0.14553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-5.34430166D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00203 -0.01797 0.11034 0.89391 0.01576 Iteration 1 RMS(Cart)= 0.00006724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54157 0.00000 -0.00001 0.00000 -0.00001 2.54155 R5 2.65416 0.00000 -0.00001 0.00000 -0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55561 0.00000 -0.00001 0.00000 -0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00001 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95519 0.00000 0.00002 0.00000 0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00001 0.00000 0.00001 2.71256 R33 2.64611 0.00000 -0.00001 0.00000 -0.00001 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00001 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86052 0.00001 0.00002 0.00000 0.00002 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00001 0.00000 0.00001 2.12278 A11 2.15149 0.00000 -0.00001 0.00000 -0.00001 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90055 0.00000 0.00001 0.00000 0.00001 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93138 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A21 1.91350 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-9.078615D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927835 6.677454 2 9 0 -2.006626 10.812458 2.835607 3 9 0 2.412496 9.468870 0.000276 4 8 0 1.072990 8.393387 4.471686 5 7 0 1.117148 11.170049 5.084225 6 7 0 2.152204 10.906927 5.913874 7 7 0 2.698841 12.551839 4.461749 8 7 0 -0.511453 7.358168 6.486302 9 7 0 3.789868 4.281589 11.978332 10 6 0 3.071506 11.760086 5.502095 11 6 0 1.463195 12.146035 4.227230 12 6 0 -0.104850 10.396223 5.145464 13 6 0 -0.064426 9.169049 4.193660 14 6 0 -1.365222 8.319597 4.372332 15 6 0 -1.373934 7.104422 3.433670 16 6 0 -1.499470 7.859420 5.800516 17 6 0 -2.209290 7.235675 8.040666 18 6 0 -0.890999 7.007035 7.765398 19 6 0 2.997841 4.743946 11.268252 20 6 0 0.109621 6.428800 8.681403 21 6 0 -0.108422 6.398244 10.064242 22 6 0 0.832811 5.843346 10.916333 23 6 0 2.017465 5.315892 10.389513 24 6 0 2.251200 5.348637 9.010410 25 6 0 1.300499 5.902367 8.167278 26 6 0 0.062706 9.652298 2.751563 27 6 0 1.188244 9.325187 1.997435 28 6 0 1.313646 9.799292 0.701841 29 6 0 0.353462 10.599917 0.105924 30 6 0 -0.775092 10.932399 0.846881 31 6 0 -0.898895 10.457702 2.141354 32 1 0 4.042829 11.817525 5.972684 33 1 0 0.793167 12.525549 3.469299 34 1 0 0.904151 7.946041 5.320588 35 1 0 -2.219748 8.957276 4.136019 36 1 0 -2.757819 7.022081 8.945885 37 1 0 -1.011575 6.825352 10.485910 38 1 0 0.658227 5.825170 11.985886 39 1 0 3.169866 4.940095 8.605240 40 1 0 1.475274 5.924010 7.098117 41 1 0 1.961437 8.705054 2.430496 42 1 0 0.486031 10.953352 -0.909333 43 1 0 -1.558321 11.555712 0.432446 44 1 0 -0.946307 11.045124 4.900993 45 1 0 -0.210022 10.061577 6.177805 46 1 0 -0.494883 6.482324 3.614795 47 1 0 -2.270648 6.503227 3.600058 48 1 0 -1.365171 7.426851 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649057 4.244137 4.790036 0.000000 5 N 5.472014 3.865504 5.515295 2.843766 0.000000 6 N 5.994187 5.174990 6.091502 3.092327 1.352365 7 N 7.660733 5.273633 5.430601 4.464998 2.190564 8 N 2.553176 5.243589 7.421123 2.764202 4.375911 9 N 9.348826 12.642825 13.125504 8.979869 10.105594 10 C 7.269443 5.813397 5.996164 4.048514 2.083813 11 C 6.607095 3.969219 5.092693 3.780791 1.344149 12 C 4.096443 3.020835 5.802583 2.419222 1.447700 13 C 4.035577 2.883963 4.879498 1.404516 2.488619 14 C 2.848937 2.997880 5.891253 2.441351 3.846301 15 C 3.717693 3.808873 5.631684 2.954039 5.045706 16 C 1.733227 4.215249 7.178899 2.944225 4.280190 17 C 1.717993 6.318789 9.539180 4.985106 5.940121 18 C 2.539595 6.326824 8.790383 4.077715 5.343410 19 C 8.191564 11.531741 12.232532 7.950898 9.114494 20 C 3.986056 7.607121 9.481942 4.744407 6.036079 21 C 4.704282 8.679956 10.819759 6.054173 7.005192 22 C 6.078598 9.902152 11.610346 6.934974 7.903676 23 C 6.760586 10.171875 11.195514 6.736741 7.951592 24 C 6.292510 9.279581 9.908827 5.590948 7.112654 25 C 4.975489 7.966981 8.980892 4.462549 6.106334 26 C 5.265283 2.373852 3.622808 2.358889 2.976026 27 C 6.429406 3.622390 2.346930 2.646404 3.596783 28 C 7.599787 4.074760 1.344933 4.030660 4.595963 29 C 7.843676 3.614742 2.351605 4.944327 5.068703 30 C 6.923996 2.342242 3.608237 4.795957 4.646734 31 C 5.600120 1.354588 4.065380 3.685129 3.637630 32 H 8.070196 6.888201 6.621467 4.774689 3.125411 33 H 6.765031 3.342916 4.898942 4.261202 2.133151 34 H 4.126565 4.781642 5.735837 0.974299 3.239670 35 H 2.848935 2.275564 6.230873 3.357494 4.114649 36 H 2.453862 7.229574 10.618044 6.047647 6.865379 37 H 4.432325 8.684139 11.342882 6.555535 7.251624 38 H 6.777276 10.756490 12.649461 7.951790 8.741354 39 H 7.114971 9.724679 9.753401 5.779999 7.444698 40 H 4.914975 7.361355 7.988978 3.627368 5.630715 41 H 6.571629 4.511185 2.587052 2.247873 3.719046 42 H 8.877846 4.500863 2.596602 5.987763 6.030589 43 H 7.363401 2.555110 4.506558 5.765375 5.380141 44 H 4.130605 2.333287 6.146801 3.360591 2.075338 45 H 3.542173 3.868061 6.737267 2.709210 2.045973 46 H 4.208271 4.652157 5.516979 2.616228 5.170361 47 H 3.467210 4.384469 6.609486 3.938573 5.954758 48 H 4.613232 3.474518 4.914457 3.348405 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473972 6.432652 0.000000 9 N 9.129879 11.228820 7.624244 0.000000 10 C 1.320060 1.359439 5.760480 9.918951 0.000000 11 C 2.203382 1.321551 5.650337 11.284614 2.088278 12 C 2.438353 3.602058 3.345586 9.962212 3.475133 13 C 3.300425 4.376161 2.955559 9.967145 4.273119 14 C 4.630650 5.868260 2.474294 10.036518 5.726944 15 C 5.748400 6.878865 3.182267 10.375186 6.761326 16 C 4.757612 6.437150 1.302971 8.885009 6.016484 17 C 6.084733 8.072174 2.305148 7.760266 7.402800 18 C 5.281892 7.385519 1.379651 6.862024 6.589042 19 C 8.207728 10.362484 6.482003 1.159868 9.081862 20 C 5.646679 7.874080 2.463317 5.387437 6.877744 21 C 6.531785 8.782675 3.726332 4.831215 7.724926 22 C 7.239147 9.494609 4.871028 3.508719 8.326676 23 C 7.163042 9.378784 5.079506 2.595292 8.156316 24 C 6.363405 8.530933 4.247540 3.509223 7.354444 25 C 5.554175 7.739624 2.868486 4.831978 6.674769 26 C 3.992532 4.275662 4.420516 11.307941 4.589235 27 C 4.332391 4.331978 5.187298 11.481491 4.664553 28 C 5.394008 4.861294 6.538353 12.795936 5.475146 29 C 6.087857 5.318271 7.208760 13.881074 6.152432 30 C 5.851849 5.268593 6.681893 13.747049 6.095278 31 C 4.872670 4.765851 5.351241 12.525773 5.362357 32 H 2.099312 2.151382 6.394619 9.639613 1.080843 33 H 3.231543 2.148777 6.124228 12.220751 3.147861 34 H 3.267486 5.017159 1.925726 8.129030 4.390593 35 H 5.106454 6.100778 3.316511 10.930664 6.141602 36 H 6.956540 8.969996 3.347934 7.718693 8.263740 37 H 6.897265 9.102217 4.065819 5.634883 8.115513 38 H 8.057640 10.296835 5.827835 3.491400 9.115190 39 H 6.624362 8.679229 4.887647 3.492246 7.493427 40 H 5.166249 7.237104 2.525513 5.645475 6.257398 41 H 4.125355 4.412199 4.937494 10.680420 4.472158 42 H 7.023848 6.024965 8.283461 14.883537 6.960023 43 H 6.650937 5.945668 7.440730 14.656857 6.868654 44 H 3.262790 3.968656 4.036823 10.874993 4.124963 45 H 2.522774 4.196157 2.737599 9.113369 3.756320 46 H 5.645347 6.910587 3.002154 9.651480 6.643478 47 H 6.656420 7.875533 3.486559 10.576436 7.732459 48 H 6.074522 6.861006 4.184782 11.331427 6.938698 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760528 2.549245 1.563830 0.000000 15 C 5.839255 3.921322 2.560289 1.535517 0.000000 16 C 5.443132 2.968068 2.521203 1.506484 2.487518 17 C 7.220878 4.774928 4.810180 3.917144 4.683959 18 C 6.668596 4.355305 4.256153 3.668870 4.359654 19 C 10.330637 8.891764 8.888694 8.909283 9.277120 20 C 7.372828 5.318770 5.261093 4.931366 5.495098 21 C 8.341330 6.338630 6.491767 6.137506 6.787098 22 C 9.212240 7.410184 7.553785 7.333970 7.902550 23 C 9.215845 7.603554 7.587469 7.528033 7.942555 24 C 8.348915 6.779890 6.569533 6.589149 6.879274 25 C 7.384704 5.594740 5.322018 5.229788 5.568175 26 C 3.218336 2.512422 1.526216 2.538102 3.003477 27 C 3.606213 3.567814 2.533173 3.629262 3.682299 28 C 4.237680 4.702578 3.806453 4.778947 4.684901 29 C 4.539510 5.064435 4.351045 5.133807 5.126039 30 C 4.231974 4.383438 3.849075 4.427618 4.658701 31 C 3.575026 3.107887 2.562991 3.125095 3.624945 32 H 3.131939 4.461797 5.200856 6.636539 7.615856 33 H 1.080476 2.854819 3.539246 4.812915 5.838340 34 H 4.375832 2.655587 1.924541 2.487728 3.075460 35 H 4.872429 2.749971 2.166468 1.092105 2.154475 36 H 8.144788 5.732912 5.869197 4.953812 5.683875 37 H 8.579349 6.487961 6.781034 6.303465 7.067056 38 H 10.039823 8.262457 8.510144 8.263336 8.882937 39 H 8.602632 7.243145 6.914242 7.064387 7.216341 40 H 6.852426 5.129361 4.619180 4.608379 4.789523 41 H 3.913674 3.807971 2.725465 3.871171 3.833155 42 H 5.362986 6.109018 5.433900 6.185450 6.093882 43 H 4.886555 5.066510 4.698362 5.102198 5.371715 44 H 2.733434 1.090362 2.190364 2.807752 4.226705 45 H 3.308982 1.090311 2.180513 2.762013 4.198778 46 H 6.023850 4.220625 2.781882 2.169545 1.092036 47 H 6.795307 4.715334 3.510895 2.171497 1.092344 48 H 5.800464 4.242357 2.824891 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734864 6.613641 5.702161 0.000000 20 C 3.596576 2.537507 1.474673 4.227569 0.000000 21 C 4.716928 3.034764 2.503545 3.719572 1.400258 22 C 5.972912 4.411623 3.775458 2.453545 2.420883 23 C 6.316428 5.202702 4.266744 1.435424 2.792145 24 C 5.538500 4.939361 3.764805 2.453768 2.421024 25 C 4.155893 3.756642 2.486857 3.720074 1.399873 26 C 3.866642 6.243128 5.748523 10.258701 6.749529 27 C 4.882183 7.240853 6.554882 10.498118 7.363961 28 C 6.137851 8.534727 7.908919 11.833938 8.745473 29 C 6.585747 8.991438 8.551317 12.879546 9.539209 30 C 5.874217 8.214210 7.955363 12.693974 9.079915 31 C 4.527828 6.848392 6.598260 11.451281 7.747347 32 H 6.812732 8.022400 7.120203 8.897785 7.200392 33 H 5.697677 7.608871 7.193530 11.235552 8.050069 34 H 2.452597 4.194874 3.175121 7.071893 3.772052 35 H 2.120057 4.267352 4.329135 9.790002 5.699094 36 H 3.489688 1.079781 2.208799 6.611423 2.940093 37 H 4.822889 2.753562 2.729237 4.584728 2.161153 38 H 6.859492 5.077099 4.648593 2.675413 3.403667 39 H 6.179938 5.875692 4.633379 2.675762 3.403989 40 H 3.778714 4.023043 2.686532 4.593560 2.150957 41 H 4.904081 7.143392 6.283378 9.740147 6.905389 42 H 7.650928 10.059243 9.629153 13.898183 10.611101 43 H 6.517838 8.773340 8.654939 13.585782 9.854570 44 H 3.356165 5.095545 4.951165 9.787908 6.059450 45 H 2.579636 3.931037 3.509189 8.029959 4.423488 46 H 2.771816 4.805733 4.202349 8.590488 5.102823 47 H 2.697404 4.501027 4.416708 9.468540 5.611709 48 H 3.440359 5.716463 5.412475 10.249654 6.538469 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005838 9.042381 8.997988 7.904693 6.702544 27 C 8.678809 9.581039 9.337507 8.131707 7.056576 28 C 10.062006 10.964331 10.698001 9.472047 8.421339 29 C 10.818294 11.820308 11.680840 10.510339 9.378128 30 C 10.293822 11.396389 11.419517 10.343117 9.121268 31 C 8.937349 10.064360 10.147684 9.121928 7.867666 32 H 7.958790 8.392538 8.116755 7.367783 6.879369 33 H 9.047100 10.005585 10.068140 9.183564 8.136028 34 H 5.091487 5.978192 5.818175 4.709123 3.526662 35 H 6.793392 8.061473 8.385693 7.534676 6.162440 36 H 2.942651 4.262007 5.272426 5.281557 4.281346 37 H 1.084394 2.133392 3.385683 3.873434 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157054 1.083982 2.147629 40 H 3.395717 3.872730 3.390732 2.142424 1.083569 41 H 8.238918 9.026218 8.650752 7.392210 6.418923 42 H 11.896291 12.887156 12.719676 11.529525 10.419246 43 H 11.021487 12.176228 12.282702 11.252631 9.998039 44 H 6.996762 8.149114 8.469468 7.717598 6.493436 45 H 5.341790 6.429201 6.724709 6.024373 4.851671 46 H 6.461563 7.448726 7.319102 6.159455 4.927966 47 H 6.817031 7.974633 8.117535 7.145075 5.828689 48 H 7.844098 8.946240 8.938061 7.824678 6.542599 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559246 5.492086 6.269249 7.036538 7.090111 33 H 3.050294 3.544685 3.919464 3.900473 3.445960 34 H 3.196753 3.609169 4.993500 5.876991 5.634913 35 H 2.758508 4.040212 4.998744 5.055822 4.099581 36 H 7.296782 8.316049 9.604894 10.031245 9.209542 37 H 8.304567 9.118256 10.487087 11.129006 10.480203 38 H 10.013705 10.597179 11.981356 12.807208 12.337570 39 H 8.131718 8.174286 9.461558 10.592643 10.567050 40 H 5.898137 6.137373 7.480394 8.486067 8.320220 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752839 3.993138 4.928729 4.988016 4.059292 45 H 3.461362 4.469107 5.690039 6.121688 5.431058 46 H 3.332388 3.678402 4.770572 5.475987 5.248146 47 H 4.010128 4.742973 5.666645 5.989807 5.425333 48 H 2.668726 3.205900 3.956611 4.270775 3.875383 31 32 33 34 35 31 C 0.000000 32 H 6.399128 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434742 5.026421 4.940797 0.000000 35 H 2.823936 7.125604 4.717493 3.490637 0.000000 36 H 7.846064 8.836573 8.537603 5.235123 5.212419 37 H 9.101554 8.416532 9.218578 5.621967 6.806314 38 H 10.990896 9.139062 10.837230 6.998912 8.928228 39 H 9.422347 7.415622 9.463916 4.995810 8.072151 40 H 7.124643 6.526290 7.563988 2.752163 5.623870 41 H 3.367027 5.154295 4.127971 3.169635 4.522690 42 H 3.386795 7.794855 4.662462 6.930415 6.063096 43 H 2.135611 7.882617 3.961382 6.556479 4.572286 44 H 2.821865 5.161066 2.695771 3.633809 2.562410 45 H 4.113927 4.605667 3.796519 2.540019 3.070403 46 H 4.258859 7.390185 6.180680 2.647545 3.061408 47 H 4.432538 8.586682 6.758137 3.888610 2.512409 48 H 3.076580 7.833222 5.640905 3.742610 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726898 2.457342 0.000000 39 H 6.291911 4.957375 4.303540 0.000000 40 H 4.747534 4.298137 4.956573 2.472074 0.000000 41 H 8.219128 8.789868 10.064669 7.332304 5.455021 42 H 11.095169 12.212075 13.878565 11.571056 9.507478 43 H 9.719632 11.124180 13.085647 11.528950 9.238503 44 H 5.985616 7.000145 8.945287 8.242312 6.075954 45 H 4.836535 5.447514 7.241188 6.598914 4.561432 46 H 5.816591 6.899048 8.475652 6.380705 4.040639 47 H 5.392996 7.007424 8.908433 7.556085 5.157891 48 H 6.714282 8.125819 9.936729 8.085694 5.700181 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475965 5.984973 4.539072 0.000000 45 H 4.538471 7.176857 6.087651 1.771928 0.000000 46 H 3.518039 6.435838 6.082558 4.762062 4.411487 47 H 4.911869 6.909233 6.005729 4.906642 4.853124 48 H 3.563952 5.171985 4.573534 4.424016 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729719 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721838095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297273919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000038 -0.000014 0.000019 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3666 3557. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002153 0.000001247 2 9 0.000000634 0.000001926 0.000001126 3 9 -0.000001507 -0.000000574 -0.000000735 4 8 -0.000000503 -0.000000230 -0.000000696 5 7 0.000001738 -0.000000728 0.000000178 6 7 0.000001101 -0.000001035 -0.000000519 7 7 0.000002416 -0.000000891 -0.000000421 8 7 -0.000000319 0.000000528 0.000000382 9 7 -0.000000280 -0.000003128 -0.000001780 10 6 0.000002176 -0.000002144 -0.000000812 11 6 0.000001381 -0.000000740 0.000000331 12 6 0.000001363 0.000000513 0.000000516 13 6 -0.000000353 0.000000438 0.000000363 14 6 -0.000000481 0.000001214 0.000000596 15 6 -0.000002026 0.000001267 0.000000337 16 6 0.000000076 0.000001097 0.000000819 17 6 0.000000286 0.000001096 0.000000769 18 6 0.000000006 0.000000611 0.000000364 19 6 0.000000421 -0.000002483 -0.000001896 20 6 -0.000000120 -0.000000201 -0.000000402 21 6 0.000000438 -0.000000054 -0.000000084 22 6 -0.000000014 -0.000001052 -0.000000515 23 6 0.000000097 -0.000001943 -0.000001014 24 6 -0.000000571 -0.000001671 -0.000001430 25 6 -0.000000661 -0.000001189 -0.000000756 26 6 -0.000000246 0.000000841 -0.000000101 27 6 -0.000001170 -0.000000053 0.000000184 28 6 -0.000000968 -0.000000020 -0.000000363 29 6 -0.000000903 0.000000789 0.000000119 30 6 -0.000000440 0.000001296 0.000001156 31 6 -0.000000096 0.000001105 0.000000712 32 1 0.000002281 -0.000002374 -0.000001007 33 1 0.000001879 0.000000018 0.000000242 34 1 -0.000000581 -0.000000488 -0.000000124 35 1 -0.000000137 0.000001733 0.000001227 36 1 0.000000440 0.000001376 0.000001066 37 1 0.000000960 0.000000166 0.000000273 38 1 0.000000916 -0.000001086 -0.000000455 39 1 -0.000001032 -0.000002259 -0.000001586 40 1 -0.000000998 -0.000000930 -0.000000827 41 1 -0.000001047 -0.000000586 -0.000000573 42 1 -0.000000971 0.000000751 0.000000213 43 1 -0.000000092 0.000001882 0.000001196 44 1 0.000001390 0.000000790 0.000000924 45 1 0.000001266 0.000000196 0.000000404 46 1 -0.000001924 0.000000745 0.000000118 47 1 -0.000001958 0.000001913 0.000000671 48 1 -0.000001883 0.000001414 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000564 RMS 0.000000130 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 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= -8.39D-10 DEPred=-9.08D-10 R= 9.24D-01 Trust test= 9.24D-01 RLast= 3.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00009 0.00251 0.00351 0.00482 0.00756 Eigenvalues --- 0.00880 0.01147 0.01356 0.01383 0.01534 Eigenvalues --- 0.01655 0.01827 0.01845 0.01935 0.01975 Eigenvalues --- 0.02035 0.02136 0.02147 0.02167 0.02206 Eigenvalues --- 0.02218 0.02239 0.02323 0.02376 0.02430 Eigenvalues --- 0.02475 0.02602 0.02789 0.03156 0.03240 Eigenvalues --- 0.03266 0.03390 0.03976 0.04764 0.04947 Eigenvalues --- 0.05078 0.05260 0.05383 0.05477 0.05756 Eigenvalues --- 0.05822 0.06244 0.06402 0.07136 0.07626 Eigenvalues --- 0.08318 0.08628 0.08784 0.09937 0.10894 Eigenvalues --- 0.11821 0.12169 0.12539 0.13668 0.13959 Eigenvalues --- 0.14304 0.14547 0.14908 0.15357 0.15679 Eigenvalues --- 0.15752 0.15830 0.15916 0.16269 0.16914 Eigenvalues --- 0.18003 0.18414 0.18849 0.19528 0.20343 Eigenvalues --- 0.20885 0.21038 0.21623 0.22186 0.22593 Eigenvalues --- 0.22724 0.22817 0.22990 0.23509 0.23647 Eigenvalues --- 0.24381 0.24689 0.25156 0.26220 0.27086 Eigenvalues --- 0.27731 0.28127 0.29469 0.29485 0.30458 Eigenvalues --- 0.30957 0.31564 0.32950 0.33451 0.34098 Eigenvalues --- 0.34232 0.34391 0.34771 0.34952 0.35106 Eigenvalues --- 0.35345 0.35457 0.35489 0.35592 0.35654 Eigenvalues --- 0.35839 0.36085 0.36277 0.36506 0.36668 Eigenvalues --- 0.37420 0.38040 0.38879 0.39806 0.40117 Eigenvalues --- 0.41237 0.42750 0.43051 0.43245 0.44489 Eigenvalues --- 0.45273 0.45806 0.46102 0.46965 0.47562 Eigenvalues --- 0.47962 0.48653 0.48768 0.50184 0.50706 Eigenvalues --- 0.50950 0.51921 0.53233 0.53850 0.58928 Eigenvalues --- 0.60396 0.65647 1.26883 Eigenvalue 1 is 8.65D-05 Eigenvector: D19 D18 D65 D63 D12 1 -0.21380 -0.21323 -0.19914 -0.19556 0.18886 D17 D67 D52 D53 D55 1 -0.16709 -0.15728 0.15558 0.15519 0.15378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-9.31264624D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56417 0.03162 0.12150 0.07844 0.20426 Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.489634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927837 6.677460 2 9 0 -2.006628 10.812447 2.835586 3 9 0 2.412524 9.468863 0.000299 4 8 0 1.072986 8.393386 4.471693 5 7 0 1.117143 11.170056 5.084226 6 7 0 2.152196 10.906937 5.913877 7 7 0 2.698826 12.551865 4.461764 8 7 0 -0.511455 7.358182 6.486307 9 7 0 3.789879 4.281561 11.978299 10 6 0 3.071492 11.760105 5.502104 11 6 0 1.463186 12.146048 4.227236 12 6 0 -0.104852 10.396227 5.145464 13 6 0 -0.064428 9.169051 4.193664 14 6 0 -1.365228 8.319605 4.372338 15 6 0 -1.373948 7.104426 3.433680 16 6 0 -1.499474 7.859430 5.800522 17 6 0 -2.209292 7.235679 8.040671 18 6 0 -0.891000 7.007043 7.765401 19 6 0 2.997849 4.743923 11.268225 20 6 0 0.109622 6.428806 8.681400 21 6 0 -0.108413 6.398252 10.064242 22 6 0 0.832822 5.843349 10.916326 23 6 0 2.017469 5.315880 10.389497 24 6 0 2.251193 5.348625 9.010391 25 6 0 1.300492 5.902367 8.167267 26 6 0 0.062711 9.652295 2.751566 27 6 0 1.188256 9.325184 1.997448 28 6 0 1.313664 9.799281 0.701852 29 6 0 0.353479 10.599891 0.105920 30 6 0 -0.775081 10.932375 0.846867 31 6 0 -0.898888 10.457691 2.141345 32 1 0 4.042812 11.817550 5.972698 33 1 0 0.793157 12.525567 3.469307 34 1 0 0.904146 7.946044 5.320597 35 1 0 -2.219753 8.957286 4.136028 36 1 0 -2.757821 7.022082 8.945889 37 1 0 -1.011557 6.825371 10.485919 38 1 0 0.658245 5.825179 11.985880 39 1 0 3.169852 4.940075 8.605210 40 1 0 1.475261 5.924009 7.098105 41 1 0 1.961452 8.705062 2.430521 42 1 0 0.486051 10.953316 -0.909340 43 1 0 -1.558310 11.555680 0.432422 44 1 0 -0.946310 11.045126 4.900990 45 1 0 -0.210026 10.061584 6.177806 46 1 0 -0.494898 6.482328 3.614809 47 1 0 -2.270663 6.503233 3.600073 48 1 0 -1.365186 7.426847 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904461 0.000000 3 F 8.728004 5.419684 0.000000 4 O 4.649056 4.244140 4.790029 0.000000 5 N 5.472018 3.865516 5.515286 2.843773 0.000000 6 N 5.994188 5.174999 6.091489 3.092334 1.352363 7 N 7.660737 5.273645 5.430611 4.465020 2.190565 8 N 2.553176 5.243591 7.421114 2.764194 4.375905 9 N 9.348826 12.642830 13.125459 8.979851 10.105598 10 C 7.269443 5.813405 5.996156 4.048527 2.083809 11 C 6.607099 3.969230 5.092697 3.780806 1.344150 12 C 4.096448 3.020849 5.802578 2.419224 1.447699 13 C 4.035581 2.883967 4.879497 1.404517 2.488620 14 C 2.848938 2.997876 5.891259 2.441353 3.846299 15 C 3.717685 3.808860 5.631700 2.954045 5.045710 16 C 1.733226 4.215253 7.178900 2.944223 4.280188 17 C 1.717992 6.318801 9.539176 4.985102 5.940123 18 C 2.539594 6.326832 8.790372 4.077708 5.343408 19 C 8.191565 11.531747 12.232491 7.950882 9.114499 20 C 3.986054 7.607126 9.481922 4.744395 6.036076 21 C 4.704285 8.679966 10.819738 6.054161 7.005188 22 C 6.078599 9.902160 11.610317 6.934959 7.903672 23 C 6.760585 10.171881 11.195480 6.736727 7.951595 24 C 6.292504 9.279580 9.908792 5.590932 7.112658 25 C 4.975483 7.966979 8.980862 4.462533 6.106333 26 C 5.265289 2.373852 3.622808 2.358887 2.976025 27 C 6.429410 3.622390 2.346931 2.646398 3.596777 28 C 7.599793 4.074759 1.344933 4.030654 4.595960 29 C 7.843684 3.614742 2.351605 4.944323 5.068708 30 C 6.924006 2.342240 3.608237 4.795955 4.646742 31 C 5.600131 1.354588 4.065380 3.685128 3.637636 32 H 8.070195 6.888209 6.621459 4.774702 3.125407 33 H 6.765038 3.342930 4.898960 4.261222 2.133153 34 H 4.126562 4.781647 5.735831 0.974300 3.239675 35 H 2.848935 2.275564 6.230887 3.357497 4.114645 36 H 2.453861 7.229589 10.618041 6.047643 6.865382 37 H 4.432333 8.684154 11.342866 6.555524 7.251616 38 H 6.777277 10.756499 12.649430 7.951773 8.741346 39 H 7.114961 9.724672 9.753357 5.779979 7.444703 40 H 4.914967 7.361348 7.988949 3.627352 5.630716 41 H 6.571632 4.511186 2.587052 2.247865 3.719032 42 H 8.877854 4.500862 2.596602 5.987759 6.030596 43 H 7.363413 2.555109 4.506557 5.765374 5.380152 44 H 4.130611 2.333304 6.146799 3.360592 2.075336 45 H 3.542177 3.868076 6.737261 2.709212 2.045973 46 H 4.208257 4.652144 5.516991 2.616229 5.170363 47 H 3.467198 4.384459 6.609507 3.938577 5.954761 48 H 4.613228 3.474504 4.914481 3.348412 5.237540 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.473966 6.432652 0.000000 9 N 9.129886 11.228829 7.624240 0.000000 10 C 1.320060 1.359438 5.760476 9.918961 0.000000 11 C 2.203381 1.321552 5.650333 11.284619 2.088275 12 C 2.438349 3.602059 3.345579 9.962213 3.475128 13 C 3.300425 4.376172 2.955553 9.967135 4.273122 14 C 4.630648 5.868267 2.474294 10.036511 5.726944 15 C 5.748405 6.878884 3.182267 10.375172 6.761336 16 C 4.757609 6.437153 1.302971 8.885005 6.016481 17 C 6.084732 8.072176 2.305148 7.760269 7.402799 18 C 5.281889 7.385521 1.379650 6.862025 6.589040 19 C 8.207736 10.362494 6.481999 1.159868 9.081872 20 C 5.646677 7.874082 2.463313 5.387438 6.877743 21 C 6.531778 8.782671 3.726329 4.831218 7.724918 22 C 7.239141 9.494605 4.871023 3.508725 8.326671 23 C 7.163047 9.378792 5.079502 2.595292 8.156323 24 C 6.363414 8.530947 4.247534 3.509224 7.354458 25 C 5.554177 7.739632 2.868480 4.831978 6.674775 26 C 3.992528 4.275673 4.420510 11.307924 4.589235 27 C 4.332382 4.331990 5.187289 11.481461 4.664550 28 C 5.394001 4.861310 6.538344 12.795903 5.475145 29 C 6.087859 5.318292 7.208753 13.881049 6.152438 30 C 5.851853 5.268610 6.681889 13.747034 6.095284 31 C 4.872673 4.765864 5.351239 12.525765 5.362360 32 H 2.099310 2.151380 6.394615 9.639624 1.080843 33 H 3.231543 2.148776 6.124228 12.220757 3.147857 34 H 3.267491 5.017176 1.925717 8.129014 4.390603 35 H 5.106449 6.100780 3.316509 10.930658 6.141598 36 H 6.956541 8.969998 3.347935 7.718700 8.263740 37 H 6.897252 9.102204 4.065819 5.634887 8.115497 38 H 8.057628 10.296824 5.827830 3.491410 9.115177 39 H 6.624374 8.679248 4.887638 3.492248 7.493447 40 H 5.166256 7.237118 2.525508 5.645474 6.257410 41 H 4.125337 4.412206 4.937485 10.680382 4.472147 42 H 7.023851 6.024989 8.283453 14.883508 6.960031 43 H 6.650946 5.945687 7.440727 14.656848 6.868663 44 H 3.262786 3.968652 4.036816 10.874998 4.124956 45 H 2.522771 4.196155 2.737593 9.113376 3.756315 46 H 5.645351 6.910607 3.002148 9.651458 6.643489 47 H 6.656424 7.875549 3.486560 10.576420 7.732467 48 H 6.074531 6.861031 4.184782 11.331411 6.938712 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346228 1.553551 0.000000 14 C 4.760529 2.549241 1.563829 0.000000 15 C 5.839265 3.921322 2.560292 1.535518 0.000000 16 C 5.443131 2.968065 2.521202 1.506484 2.487515 17 C 7.220880 4.774930 4.810180 3.917143 4.683950 18 C 6.668596 4.355303 4.256149 3.668868 4.359648 19 C 10.330643 8.891766 8.888685 8.909277 9.277106 20 C 7.372827 5.318767 5.261086 4.931361 5.495090 21 C 8.341326 6.338627 6.491761 6.137504 6.787092 22 C 9.212236 7.410181 7.553776 7.333965 7.902540 23 C 9.215850 7.603555 7.587462 7.528028 7.942543 24 C 8.348922 6.779889 6.569522 6.589140 6.879258 25 C 7.384705 5.594735 5.322007 5.229780 5.568162 26 C 3.218343 2.512421 1.526216 2.538104 3.003483 27 C 3.606218 3.567809 2.533171 3.629266 3.682312 28 C 4.237689 4.702576 3.806452 4.778951 4.684911 29 C 4.539525 5.064440 4.351045 5.133807 5.126039 30 C 4.231989 4.383446 3.849076 4.427616 4.658695 31 C 3.575036 3.107894 2.562992 3.125094 3.624941 32 H 3.131935 4.461792 5.200859 6.636540 7.615868 33 H 1.080476 2.854823 3.539258 4.812921 5.838355 34 H 4.375843 2.655588 1.924542 2.487730 3.075466 35 H 4.872428 2.749967 2.166470 1.092105 2.154477 36 H 8.144790 5.732916 5.869198 4.953812 5.683866 37 H 8.579340 6.487957 6.781030 6.303466 7.067055 38 H 10.039814 8.262450 8.510133 8.263330 8.882928 39 H 8.602640 7.243143 6.914228 7.064374 7.216319 40 H 6.852430 5.129356 4.619169 4.608369 4.789509 41 H 3.913673 3.807961 2.725463 3.871179 3.833179 42 H 5.363004 6.109023 5.433901 6.185450 6.093880 43 H 4.886572 5.066522 4.698364 5.102196 5.371704 44 H 2.733430 1.090362 2.190361 2.807744 4.226700 45 H 3.308980 1.090311 2.180513 2.762010 4.198777 46 H 6.023859 4.220622 2.781880 2.169542 1.092036 47 H 6.795316 4.715334 3.510898 2.171501 1.092344 48 H 5.800480 4.242361 2.824898 2.173992 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734861 6.613644 5.702161 0.000000 20 C 3.596573 2.537507 1.474672 4.227570 0.000000 21 C 4.716927 3.034769 2.503545 3.719576 1.400259 22 C 5.972908 4.411625 3.775456 2.453551 2.420882 23 C 6.316425 5.202704 4.266744 1.435425 2.792146 24 C 5.538493 4.939358 3.764801 2.453768 2.421023 25 C 4.155886 3.756639 2.486854 3.720074 1.399873 26 C 3.866642 6.243129 5.748519 10.258686 6.749520 27 C 4.882182 7.240849 6.554873 10.498090 7.363944 28 C 6.137851 8.534726 7.908911 11.833908 8.745457 29 C 6.585747 8.991440 8.551312 12.879523 9.539197 30 C 5.874218 8.214215 7.955362 12.693961 9.079909 31 C 4.527830 6.848399 6.598261 11.451274 7.747344 32 H 6.812730 8.022397 7.120201 8.897796 7.200391 33 H 5.697680 7.608875 7.193533 11.235559 8.050071 34 H 2.452594 4.194868 3.175112 7.071878 3.772039 35 H 2.120055 4.267350 4.329132 9.789998 5.699089 36 H 3.489687 1.079781 2.208800 6.611429 2.940095 37 H 4.822891 2.753572 2.729241 4.584732 2.161155 38 H 6.859488 5.077101 4.648592 2.675424 3.403665 39 H 6.179928 5.875686 4.633373 2.675763 3.403987 40 H 3.778707 4.023039 2.686529 4.593558 2.150957 41 H 4.904081 7.143387 6.283367 9.740111 6.905369 42 H 7.650928 10.059244 9.629147 13.898158 10.611088 43 H 6.517839 8.773348 8.654940 13.585774 9.854567 44 H 3.356160 5.095548 4.951164 9.787913 6.059448 45 H 2.579632 3.931039 3.509189 8.029966 4.423487 46 H 2.771809 4.805719 4.202337 8.590467 5.102809 47 H 2.697403 4.501017 4.416702 9.468525 5.611701 48 H 3.440359 5.716458 5.412470 10.249638 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399700 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414421 2.789179 2.407556 1.386117 0.000000 26 C 8.005830 9.042369 8.997976 7.904677 6.702528 27 C 8.678793 9.581017 9.337483 8.131680 7.056553 28 C 10.061991 10.964310 10.697976 9.472018 8.421315 29 C 10.818285 11.820293 11.680821 10.510315 9.378107 30 C 10.293819 11.396382 11.419507 10.343100 9.121252 31 C 8.937349 10.064356 10.147678 9.121917 7.867655 32 H 7.958781 8.392531 8.116763 7.367800 6.879378 33 H 9.047098 10.005584 10.068146 9.183572 8.136031 34 H 5.091473 5.978176 5.818161 4.709108 3.526646 35 H 6.793390 8.061468 8.385688 7.534668 6.162431 36 H 2.942659 4.262012 5.272430 5.281557 4.281345 37 H 1.084394 2.133390 3.385685 3.873435 3.402007 38 H 2.146828 1.083861 2.157618 3.408537 3.873015 39 H 3.873251 3.408645 2.157056 1.083982 2.147627 40 H 3.395718 3.872730 3.390733 2.142422 1.083568 41 H 8.238897 9.026189 8.650722 7.392179 6.418896 42 H 11.896281 12.887140 12.719656 11.529499 10.419223 43 H 11.021490 12.176226 12.282697 11.252618 9.998026 44 H 6.996762 8.149114 8.469472 7.717599 6.493432 45 H 5.341789 6.429200 6.724714 6.024377 4.851670 46 H 6.461550 7.448710 7.319083 6.159432 4.927947 47 H 6.817025 7.974624 8.117522 7.145057 5.828675 48 H 7.844092 8.946231 8.938049 7.824661 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825230 2.428912 1.384943 0.000000 30 C 2.443026 2.785964 2.380712 1.390394 0.000000 31 C 1.394886 2.378960 2.720484 2.394076 1.384314 32 H 5.559246 5.492084 6.269249 7.036544 7.090117 33 H 3.050311 3.544704 3.919487 3.900502 3.445986 34 H 3.196753 3.609164 4.993496 5.876989 5.634912 35 H 2.758517 4.040222 4.998756 5.055832 4.099589 36 H 7.296784 8.316046 9.604893 10.031249 9.209549 37 H 8.304563 9.118244 10.487076 11.129003 10.480206 38 H 10.013692 10.597156 11.981334 12.807193 12.337564 39 H 8.131697 8.174253 9.461522 10.592611 10.567026 40 H 5.898120 6.137350 7.480368 8.486043 8.320201 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410134 3.868856 3.377242 2.162191 1.083384 44 H 2.752839 3.993134 4.928729 4.988023 4.059303 45 H 3.461361 4.469101 5.690036 6.121692 5.431065 46 H 3.332388 3.678409 4.770576 5.475982 5.248135 47 H 4.010136 4.742988 5.666658 5.989811 5.425330 48 H 2.668737 3.205921 3.956627 4.270778 3.875377 31 32 33 34 35 31 C 0.000000 32 H 6.399132 0.000000 33 H 2.983725 4.162753 0.000000 34 H 4.434744 5.026432 4.940813 0.000000 35 H 2.823944 7.125601 4.717496 3.490639 0.000000 36 H 7.846073 8.836571 8.537607 5.235116 5.212418 37 H 9.101558 8.416511 9.218572 5.621954 6.806314 38 H 10.990892 9.139046 10.837224 6.998895 8.928222 39 H 9.422329 7.415649 9.463925 4.995793 8.072138 40 H 7.124629 6.526307 7.563994 2.752150 5.623860 41 H 3.367028 5.154286 4.127984 3.169629 4.522703 42 H 3.386795 7.794863 4.662493 6.930412 6.063105 43 H 2.135611 7.882627 3.961408 6.556479 4.572292 44 H 2.821873 5.161059 2.695768 3.633809 2.562401 45 H 4.113934 4.605661 3.796519 2.540019 3.070397 46 H 4.258852 7.390200 6.180696 2.647546 3.061407 47 H 4.432538 8.586692 6.758151 3.888614 2.512413 48 H 3.076578 7.833239 5.640927 3.742617 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726905 2.457337 0.000000 39 H 6.291909 4.957376 4.303545 0.000000 40 H 4.747531 4.298139 4.956574 2.472070 0.000000 41 H 8.219123 8.789850 10.064639 7.332268 5.454996 42 H 11.095172 12.212071 13.878550 11.571021 9.507452 43 H 9.719643 11.124188 13.085647 11.528929 9.238485 44 H 5.985621 7.000145 8.945284 8.242310 6.075949 45 H 4.836539 5.447510 7.241184 6.598918 4.561433 46 H 5.816577 6.899040 8.475636 6.380677 4.040619 47 H 5.392984 7.007424 8.908424 7.556061 5.157876 48 H 6.714276 8.125819 9.936720 8.085670 5.700165 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475957 5.984983 4.539087 0.000000 45 H 4.538459 7.176862 6.087662 1.771928 0.000000 46 H 3.518059 6.435831 6.082543 4.762054 4.411483 47 H 4.911893 6.909234 6.005720 4.906637 4.853122 48 H 3.563984 5.171985 4.573522 4.424015 4.756350 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318986 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722755323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298191334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000012 0.000005 -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 8.10D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3663 3573. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3637 3463. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002559 0.000000839 2 9 0.000000648 0.000002073 0.000001577 3 9 -0.000001974 -0.000000675 -0.000000641 4 8 -0.000001068 -0.000000090 -0.000000079 5 7 -0.000000015 -0.000000403 -0.000000943 6 7 0.000002625 -0.000000756 -0.000000707 7 7 0.000001328 -0.000003060 -0.000000849 8 7 -0.000000880 0.000000301 -0.000000319 9 7 -0.000000050 -0.000003420 -0.000001624 10 6 0.000004704 -0.000001327 0.000001160 11 6 0.000000746 0.000000934 0.000000088 12 6 0.000000500 0.000000631 -0.000000211 13 6 0.000000124 0.000000234 0.000000313 14 6 -0.000001086 0.000000415 0.000000607 15 6 -0.000001553 0.000001742 0.000000290 16 6 0.000000059 0.000001118 0.000000545 17 6 0.000000555 0.000000681 0.000001219 18 6 -0.000000748 0.000001141 0.000001314 19 6 -0.000000525 -0.000001647 -0.000001984 20 6 -0.000000109 -0.000000172 0.000000290 21 6 0.000000355 0.000000417 -0.000001054 22 6 0.000002321 -0.000002392 -0.000000013 23 6 -0.000001232 -0.000001296 -0.000001655 24 6 0.000000415 -0.000001584 -0.000000270 25 6 -0.000001159 -0.000001851 -0.000000708 26 6 -0.000000675 0.000000661 -0.000000441 27 6 -0.000000752 0.000000433 -0.000000573 28 6 -0.000000221 -0.000000513 0.000000023 29 6 -0.000000875 0.000001097 0.000000220 30 6 -0.000000453 0.000001540 0.000000446 31 6 -0.000000213 0.000000498 0.000001174 32 1 0.000002389 -0.000002516 -0.000001000 33 1 0.000001955 -0.000000677 0.000000512 34 1 -0.000000567 -0.000000222 -0.000000566 35 1 0.000000112 0.000001952 0.000000890 36 1 0.000000731 0.000001302 0.000000941 37 1 0.000000873 -0.000000065 -0.000000058 38 1 0.000001215 -0.000001421 -0.000000695 39 1 -0.000001252 -0.000002176 -0.000001114 40 1 -0.000001070 -0.000000776 -0.000001020 41 1 -0.000001337 -0.000000596 -0.000000742 42 1 -0.000000906 0.000000873 0.000000222 43 1 -0.000000101 0.000001884 0.000001311 44 1 0.000001355 0.000000762 0.000000997 45 1 0.000001299 0.000000193 0.000000707 46 1 -0.000001737 0.000000378 -0.000000063 47 1 -0.000001958 0.000002189 0.000000835 48 1 -0.000001895 0.000001629 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004704 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001991 RMS 0.000000410 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 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= 1.09D-10 DEPred=-1.49D-11 R=-7.30D+00 Trust test=-7.30D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00275 0.00335 0.00442 0.00643 Eigenvalues --- 0.00818 0.00929 0.01022 0.01482 0.01503 Eigenvalues --- 0.01662 0.01737 0.01836 0.01904 0.01991 Eigenvalues --- 0.02017 0.02114 0.02134 0.02147 0.02164 Eigenvalues --- 0.02207 0.02278 0.02336 0.02359 0.02423 Eigenvalues --- 0.02493 0.02608 0.02697 0.02884 0.02989 Eigenvalues --- 0.03188 0.03770 0.04022 0.04324 0.04841 Eigenvalues --- 0.04915 0.05218 0.05340 0.05497 0.05554 Eigenvalues --- 0.05658 0.05765 0.06185 0.06812 0.07106 Eigenvalues --- 0.07547 0.08304 0.08516 0.09131 0.11365 Eigenvalues --- 0.11807 0.12882 0.13328 0.13721 0.14034 Eigenvalues --- 0.14182 0.14354 0.14943 0.15391 0.15596 Eigenvalues --- 0.15740 0.15822 0.15856 0.16338 0.16564 Eigenvalues --- 0.18259 0.18454 0.19008 0.19471 0.19835 Eigenvalues --- 0.21048 0.21146 0.21532 0.22130 0.22564 Eigenvalues --- 0.22648 0.22746 0.22895 0.23210 0.23716 Eigenvalues --- 0.24221 0.24345 0.25919 0.26543 0.26811 Eigenvalues --- 0.27865 0.28496 0.29386 0.29514 0.29931 Eigenvalues --- 0.30712 0.32511 0.32952 0.33786 0.34068 Eigenvalues --- 0.34312 0.34489 0.34832 0.34917 0.35299 Eigenvalues --- 0.35414 0.35474 0.35558 0.35631 0.35677 Eigenvalues --- 0.35855 0.36138 0.36395 0.36677 0.37153 Eigenvalues --- 0.37694 0.38165 0.38630 0.39448 0.40497 Eigenvalues --- 0.41332 0.42148 0.43062 0.43349 0.45040 Eigenvalues --- 0.45151 0.45948 0.46261 0.46629 0.46973 Eigenvalues --- 0.47748 0.48315 0.48948 0.49383 0.50087 Eigenvalues --- 0.50734 0.51512 0.52454 0.53728 0.59021 Eigenvalues --- 0.60247 0.65555 1.26075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-8.41477433D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11079 0.75144 0.02719 0.06280 0.04778 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 -3.11606 D88 0.01588 0.00000 0.00000 -0.00001 -0.00001 0.01587 D89 3.13795 0.00000 0.00000 0.00000 -0.00001 3.13794 D90 0.00038 0.00000 0.00000 0.00000 -0.00001 0.00037 D91 0.00599 0.00000 0.00000 0.00001 0.00000 0.00599 D92 -3.13158 0.00000 -0.00001 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14079 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13838 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 -0.00001 0.00335 D101 -3.10969 0.00000 0.00000 0.00000 0.00001 -3.10968 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13870 0.00000 0.00000 -0.00001 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 -0.00001 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00046 0.00000 0.00000 -0.00001 0.00000 -0.00046 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13736 D113 -3.14040 0.00000 -0.00001 0.00001 0.00000 -3.14040 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 -0.00001 0.00001 0.00001 -0.00081 D116 3.14025 0.00000 0.00000 0.00001 0.00000 3.14025 D117 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13175 D122 0.00070 0.00000 0.00000 -0.00001 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.163164D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927850 6.677460 2 9 0 -2.006625 10.812469 2.835603 3 9 0 2.412512 9.468884 0.000293 4 8 0 1.072991 8.393388 4.471685 5 7 0 1.117143 11.170060 5.084220 6 7 0 2.152203 10.906954 5.913868 7 7 0 2.698823 12.551856 4.461729 8 7 0 -0.511451 7.358170 6.486304 9 7 0 3.789841 4.281570 11.978356 10 6 0 3.071499 11.760116 5.502082 11 6 0 1.463179 12.146041 4.227217 12 6 0 -0.104848 10.396227 5.145465 13 6 0 -0.064426 9.169051 4.193660 14 6 0 -1.365220 8.319597 4.372335 15 6 0 -1.373926 7.104414 3.433684 16 6 0 -1.499469 7.859427 5.800522 17 6 0 -2.209289 7.235678 8.040668 18 6 0 -0.890998 7.007035 7.765400 19 6 0 2.997844 4.743931 11.268246 20 6 0 0.109621 6.428791 8.681400 21 6 0 -0.108409 6.398256 10.064242 22 6 0 0.832824 5.843354 10.916331 23 6 0 2.017466 5.315878 10.389507 24 6 0 2.251187 5.348601 9.010402 25 6 0 1.300484 5.902331 8.167271 26 6 0 0.062704 9.652301 2.751563 27 6 0 1.188247 9.325194 1.997442 28 6 0 1.313655 9.799299 0.701849 29 6 0 0.353467 10.599912 0.105923 30 6 0 -0.775089 10.932398 0.846877 31 6 0 -0.898893 10.457707 2.141354 32 1 0 4.042819 11.817575 5.972674 33 1 0 0.793149 12.525546 3.469283 34 1 0 0.904150 7.946033 5.320583 35 1 0 -2.219749 8.957270 4.136016 36 1 0 -2.757820 7.022078 8.945883 37 1 0 -1.011553 6.825381 10.485912 38 1 0 0.658253 5.825199 11.985886 39 1 0 3.169841 4.940037 8.605229 40 1 0 1.475248 5.923958 7.098107 41 1 0 1.961440 8.705068 2.430509 42 1 0 0.486038 10.953342 -0.909336 43 1 0 -1.558317 11.555708 0.432438 44 1 0 -0.946313 11.045120 4.901000 45 1 0 -0.210010 10.061578 6.177807 46 1 0 -0.494877 6.482315 3.614819 47 1 0 -2.270643 6.503224 3.600073 48 1 0 -1.365157 7.426834 2.390115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904453 0.000000 3 F 8.727999 5.419685 0.000000 4 O 4.649057 4.244143 4.790027 0.000000 5 N 5.472009 3.865498 5.515279 2.843776 0.000000 6 N 5.994192 5.174987 6.091484 3.092346 1.352365 7 N 7.660727 5.273612 5.430572 4.465007 2.190563 8 N 2.553178 5.243600 7.421120 2.764204 4.375919 9 N 9.348827 12.642847 13.125519 8.979889 10.105628 10 C 7.269447 5.813388 5.996140 4.048532 2.083815 11 C 6.607085 3.969199 5.092670 3.780796 1.344148 12 C 4.096438 3.020839 5.802574 2.419225 1.447698 13 C 4.035576 2.883969 4.879493 1.404517 2.488622 14 C 2.848938 2.997892 5.891254 2.441349 3.846303 15 C 3.717694 3.808896 5.631697 2.954032 5.045709 16 C 1.733226 4.215259 7.178900 2.944227 4.280191 17 C 1.717993 6.318798 9.539177 4.985107 5.940125 18 C 2.539597 6.326836 8.790379 4.077717 5.343419 19 C 8.191569 11.531753 12.232521 7.950901 9.114513 20 C 3.986058 7.607133 9.481935 4.744409 6.036094 21 C 4.704285 8.679961 10.819745 6.054168 7.005192 22 C 6.078601 9.902158 11.610330 6.934970 7.903679 23 C 6.760589 10.171887 11.195504 6.736744 7.951610 24 C 6.292512 9.279599 9.908826 5.590959 7.112689 25 C 4.975490 7.967001 8.980893 4.462563 6.106372 26 C 5.265282 2.373853 3.622806 2.358890 2.976026 27 C 6.429404 3.622390 2.346929 2.646399 3.596775 28 C 7.599787 4.074762 1.344932 4.030654 4.595953 29 C 7.843677 3.614743 2.351606 4.944325 5.068699 30 C 6.923998 2.342241 3.608238 4.795957 4.646730 31 C 5.600120 1.354587 4.065381 3.685131 3.637624 32 H 8.070204 6.888194 6.621449 4.774715 3.125413 33 H 6.765018 3.342890 4.898920 4.261204 2.133152 34 H 4.126564 4.781651 5.735828 0.974300 3.239689 35 H 2.848934 2.275579 6.230875 3.357495 4.114654 36 H 2.453861 7.229584 10.618041 6.047648 6.865387 37 H 4.432326 8.684138 11.342863 6.555523 7.251611 38 H 6.777280 10.756491 12.649439 7.951780 8.741345 39 H 7.114972 9.724703 9.753407 5.780017 7.444748 40 H 4.914974 7.361380 7.988988 3.627394 5.630770 41 H 6.571625 4.511184 2.587051 2.247863 3.719034 42 H 8.877847 4.500865 2.596602 5.987760 6.030586 43 H 7.363404 2.555110 4.506559 5.765377 5.380138 44 H 4.130587 2.333292 6.146801 3.360593 2.075338 45 H 3.542172 3.868073 6.737254 2.709207 2.045972 46 H 4.208268 4.652182 5.517002 2.616224 5.170368 47 H 3.467210 4.384486 6.609501 3.938568 5.954759 48 H 4.613235 3.474546 4.914468 3.348392 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261239 0.000000 8 N 4.473992 6.432662 0.000000 9 N 9.129927 11.228875 7.624251 0.000000 10 C 1.320060 1.359439 5.760500 9.919011 0.000000 11 C 2.203380 1.321551 5.650341 11.284654 2.088280 12 C 2.438353 3.602055 3.345589 9.962230 3.475134 13 C 3.300434 4.376160 2.955561 9.967162 4.273127 14 C 4.630659 5.868258 2.474293 10.036526 5.726951 15 C 5.748410 6.878866 3.182255 10.375180 6.761335 16 C 4.757623 6.437151 1.302971 8.885014 6.016493 17 C 6.084748 8.072181 2.305147 7.760264 7.402816 18 C 5.281913 7.385533 1.379651 6.862026 6.589064 19 C 8.207760 10.362518 6.482003 1.159867 9.081901 20 C 5.646708 7.874104 2.463315 5.387438 6.877776 21 C 6.531794 8.782682 3.726328 4.831205 7.724938 22 C 7.239160 9.494621 4.871024 3.508705 8.326694 23 C 7.163074 9.378816 5.079505 2.595293 8.156354 24 C 6.363459 8.530984 4.247541 3.509239 7.354506 25 C 5.554232 7.739675 2.868488 4.831990 6.674831 26 C 3.992535 4.275654 4.420519 11.307962 4.589237 27 C 4.332386 4.331963 5.187297 11.481510 4.664546 28 C 5.393998 4.861272 6.538352 12.795954 5.475131 29 C 6.087853 5.318254 7.208761 13.881094 6.152422 30 C 5.851844 5.268573 6.681897 13.747069 6.095268 31 C 4.872666 4.765833 5.351246 12.525793 5.362348 32 H 2.099314 2.151383 6.394645 9.639688 1.080843 33 H 3.231542 2.148775 6.124228 12.220786 3.147862 34 H 3.267519 5.017179 1.925724 8.129049 4.390624 35 H 5.106465 6.100777 3.316512 10.930673 6.141611 36 H 6.956559 8.970008 3.347934 7.718687 8.263761 37 H 6.897259 9.102208 4.065812 5.634869 8.115509 38 H 8.057637 10.296833 5.827830 3.491373 9.115191 39 H 6.624433 8.679300 4.887650 3.492271 7.493509 40 H 5.166328 7.237172 2.525518 5.645494 6.257480 41 H 4.125346 4.412184 4.937489 10.680438 4.472149 42 H 7.023843 6.024948 8.283462 14.883556 6.960012 43 H 6.650933 5.945649 7.440736 14.656878 6.868644 44 H 3.262789 3.968655 4.036817 10.875004 4.124965 45 H 2.522772 4.196155 2.737599 9.113378 3.756320 46 H 5.645360 6.910594 3.002137 9.651468 6.643492 47 H 6.656430 7.875532 3.486548 10.576428 7.732467 48 H 6.074528 6.861003 4.184770 11.331419 6.938702 11 12 13 14 15 11 C 0.000000 12 C 2.522645 0.000000 13 C 3.346218 1.553553 0.000000 14 C 4.760522 2.549246 1.563829 0.000000 15 C 5.839253 3.921325 2.560290 1.535517 0.000000 16 C 5.443127 2.968067 2.521204 1.506485 2.487515 17 C 7.220879 4.774928 4.810181 3.917141 4.683947 18 C 6.668604 4.355309 4.256155 3.668868 4.359640 19 C 10.330660 8.891772 8.888698 8.909282 9.277102 20 C 7.372843 5.318776 5.261095 4.931363 5.495080 21 C 8.341330 6.338624 6.491762 6.137502 6.787083 22 C 9.212245 7.410180 7.553782 7.333966 7.902533 23 C 9.215866 7.603561 7.587472 7.528031 7.942536 24 C 8.348953 6.779909 6.569544 6.589148 6.879252 25 C 7.384742 5.594762 5.322031 5.229788 5.568152 26 C 3.218327 2.512423 1.526217 2.538104 3.003486 27 C 3.606198 3.567808 2.533169 3.629261 3.682308 28 C 4.237662 4.702573 3.806450 4.778950 4.684914 29 C 4.539497 5.064437 4.351045 5.133809 5.126050 30 C 4.231958 4.383441 3.849076 4.427622 4.658716 31 C 3.575008 3.107888 2.562993 3.125100 3.624962 32 H 3.131941 4.461799 5.200868 6.636551 7.615871 33 H 1.080476 2.854818 3.539240 4.812906 5.838336 34 H 4.375847 2.655596 1.924543 2.487722 3.075442 35 H 4.872426 2.749979 2.166470 1.092105 2.154475 36 H 8.144793 5.732916 5.869199 4.953810 5.683862 37 H 8.579335 6.487945 6.781023 6.303458 7.067043 38 H 10.039816 8.262444 8.510135 8.263330 8.882922 39 H 8.602685 7.243174 6.914260 7.064389 7.216317 40 H 6.852480 5.129396 4.619203 4.608381 4.789495 41 H 3.913658 3.807959 2.725457 3.871168 3.833161 42 H 5.362976 6.109020 5.433900 6.185452 6.093893 43 H 4.886541 5.066516 4.698365 5.102204 5.371731 44 H 2.733434 1.090362 2.190364 2.807748 4.226706 45 H 3.308981 1.090312 2.180514 2.762016 4.198778 46 H 6.023854 4.220629 2.781887 2.169547 1.092037 47 H 6.795302 4.715334 3.510894 2.171496 1.092344 48 H 5.800461 4.242361 2.824889 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734865 6.613645 5.702163 0.000000 20 C 3.596574 2.537508 1.474673 4.227571 0.000000 21 C 4.716924 3.034769 2.503544 3.719573 1.400258 22 C 5.972908 4.411627 3.775458 2.453546 2.420883 23 C 6.316427 5.202704 4.266745 1.435426 2.792146 24 C 5.538501 4.939361 3.764805 2.453769 2.421024 25 C 4.155894 3.756641 2.486858 3.720077 1.399873 26 C 3.866644 6.243128 5.748525 10.258705 6.749532 27 C 4.882183 7.240850 6.554881 10.498116 7.363958 28 C 6.137853 8.534726 7.908918 11.833934 8.745471 29 C 6.585749 8.991438 8.551318 12.879546 9.539209 30 C 5.874221 8.214213 7.955367 12.693978 9.079919 31 C 4.527832 6.848395 6.598264 11.451286 7.747352 32 H 6.812747 8.022420 7.120232 8.897837 7.200433 33 H 5.697670 7.608870 7.193534 11.235570 8.050080 34 H 2.452595 4.194873 3.175122 7.071896 3.772053 35 H 2.120057 4.267352 4.329136 9.790005 5.699095 36 H 3.489684 1.079781 2.208799 6.611429 2.940095 37 H 4.822882 2.753567 2.729234 4.584730 2.161152 38 H 6.859488 5.077105 4.648593 2.675412 3.403667 39 H 6.179941 5.875690 4.633379 2.675761 3.403988 40 H 3.778717 4.023039 2.686532 4.593563 2.150955 41 H 4.904079 7.143386 6.283373 9.740140 6.905382 42 H 7.650931 10.059243 9.629154 13.898182 10.611101 43 H 6.517843 8.773345 8.654945 13.585788 9.854576 44 H 3.356153 5.095534 4.951159 9.787910 6.059448 45 H 2.579634 3.931040 3.509192 8.029961 4.423492 46 H 2.771812 4.805716 4.202328 8.590462 5.102796 47 H 2.697401 4.501015 4.416694 9.468524 5.611691 48 H 3.440357 5.716455 5.412462 10.249632 6.538450 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399696 0.000000 24 C 2.789273 2.426746 1.399152 0.000000 25 C 2.414420 2.789179 2.407556 1.386118 0.000000 26 C 8.005834 9.042378 8.997992 7.904705 6.702556 27 C 8.678799 9.581029 9.337504 8.131713 7.056584 28 C 10.061997 10.964321 10.697997 9.472050 8.421345 29 C 10.818289 11.820302 11.680840 10.510345 9.378136 30 C 10.293820 11.396387 11.419520 10.343127 9.121279 31 C 8.937347 10.064359 10.147689 9.121940 7.867680 32 H 7.958810 8.392564 8.116806 7.367860 6.879445 33 H 9.047098 10.005588 10.068156 9.183595 8.136059 34 H 5.091482 5.978188 5.818177 4.709132 3.526674 35 H 6.793392 8.061472 8.385694 7.534679 6.162443 36 H 2.942662 4.262016 5.272431 5.281556 4.281344 37 H 1.084394 2.133393 3.385683 3.873432 3.402005 38 H 2.146830 1.083860 2.157612 3.408531 3.873013 39 H 3.873247 3.408639 2.157052 1.083981 2.147630 40 H 3.395716 3.872730 3.390734 2.142426 1.083569 41 H 8.238904 9.026203 8.650745 7.392213 6.418927 42 H 11.896285 12.887149 12.719675 11.529530 10.419252 43 H 11.021488 12.176229 12.282708 11.252642 9.998052 44 H 6.996749 8.149104 8.469469 7.717611 6.493451 45 H 5.341782 6.429193 6.724711 6.024387 4.851690 46 H 6.461539 7.448701 7.319074 6.159423 4.927933 47 H 6.817019 7.974620 8.117517 7.145051 5.828663 48 H 7.844082 8.946222 8.938040 7.824653 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443025 2.785963 2.380714 1.390395 0.000000 31 C 1.394885 2.378960 2.720487 2.394078 1.384315 32 H 5.559252 5.492086 6.269240 7.036532 7.090104 33 H 3.050281 3.544668 3.919445 3.900459 3.445941 34 H 3.196756 3.609164 4.993495 5.876989 5.634915 35 H 2.758509 4.040211 4.998746 5.055825 4.099586 36 H 7.296783 8.316047 9.604893 10.031246 9.209545 37 H 8.304557 9.118241 10.487072 11.128995 10.480195 38 H 10.013696 10.597164 11.981340 12.807197 12.337563 39 H 8.131737 8.174300 9.461569 10.592656 10.567066 40 H 5.898158 6.137391 7.480408 8.486081 8.320238 41 H 2.146048 1.081634 2.145981 3.402898 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162213 43 H 3.410133 3.868856 3.377245 2.162193 1.083384 44 H 2.752843 3.993137 4.928732 4.988026 4.059303 45 H 3.461363 4.469098 5.690032 6.121690 5.431064 46 H 3.332404 3.678421 4.770594 5.476006 5.248167 47 H 4.010133 4.742981 5.666658 5.989816 5.425344 48 H 2.668732 3.205906 3.956623 4.270787 3.875402 31 32 33 34 35 31 C 0.000000 32 H 6.399123 0.000000 33 H 2.983683 4.162757 0.000000 34 H 4.434746 5.026460 4.940807 0.000000 35 H 2.823942 7.125616 4.717487 3.490636 0.000000 36 H 7.846067 8.836598 8.537605 5.235123 5.212419 37 H 9.101545 8.416531 9.218563 5.621957 6.806310 38 H 10.990889 9.139068 10.837221 6.998904 8.928226 39 H 9.422365 7.415724 9.463961 4.995825 8.072156 40 H 7.124663 6.526388 7.564033 2.752187 5.623874 41 H 3.367026 5.154296 4.127955 3.169625 4.522687 42 H 3.386797 7.794847 4.662451 6.930412 6.063098 43 H 2.135612 7.882608 3.961364 6.556482 4.572293 44 H 2.821870 5.161067 2.695775 3.633814 2.562413 45 H 4.113931 4.605667 3.796521 2.540023 3.070416 46 H 4.258881 7.390207 6.180682 2.647523 3.061410 47 H 4.432550 8.586697 6.758128 3.888594 2.512403 48 H 3.076601 7.833233 5.640900 3.742588 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726912 2.457344 0.000000 39 H 6.291908 4.957373 4.303536 0.000000 40 H 4.747526 4.298135 4.956573 2.472077 0.000000 41 H 8.219122 8.789848 10.064649 7.332316 5.455036 42 H 11.095170 12.212064 13.878553 11.571067 9.507490 43 H 9.719638 11.124175 13.085644 11.528968 9.238521 44 H 5.985608 7.000121 8.945268 8.242335 6.075981 45 H 4.836542 5.447496 7.241172 6.598936 4.561463 46 H 5.816572 6.899027 8.475628 6.380672 4.040600 47 H 5.392980 7.007415 8.908423 7.556058 5.157857 48 H 6.714271 8.125805 9.936712 8.085667 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518450 0.000000 44 H 4.475958 5.984986 4.539085 0.000000 45 H 4.538453 7.176860 6.087661 1.771929 0.000000 46 H 3.518055 6.435857 6.082579 4.762064 4.411483 47 H 4.911876 6.909241 6.005741 4.906637 4.853123 48 H 3.563953 5.171997 4.573555 4.424022 4.756348 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729717 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4714922814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4290358574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000012 0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3661 3473. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3661 3473. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000788 0.000001465 0.000001414 2 9 0.000000333 0.000001575 0.000001704 3 9 -0.000001137 -0.000000858 -0.000001161 4 8 -0.000000736 -0.000000140 0.000000134 5 7 0.000002235 -0.000000671 -0.000000137 6 7 0.000001865 -0.000001754 0.000000376 7 7 0.000003452 -0.000000176 -0.000000170 8 7 -0.000001290 0.000000799 -0.000000010 9 7 0.000001997 -0.000003528 -0.000002255 10 6 0.000000109 -0.000001961 -0.000001218 11 6 0.000002029 0.000000066 -0.000000434 12 6 0.000000425 -0.000001183 0.000001244 13 6 -0.000000174 0.000000739 0.000000925 14 6 -0.000000684 0.000001005 0.000001210 15 6 -0.000001782 0.000001510 0.000000194 16 6 0.000000879 0.000001276 -0.000000327 17 6 0.000000186 0.000001016 0.000001430 18 6 -0.000000300 0.000000487 0.000000239 19 6 -0.000003444 -0.000001880 -0.000000779 20 6 -0.000000455 -0.000000439 0.000000354 21 6 0.000000364 -0.000000442 -0.000000526 22 6 -0.000000537 -0.000000105 0.000000429 23 6 0.000001731 -0.000002433 -0.000001993 24 6 -0.000000485 -0.000002015 -0.000002458 25 6 -0.000000556 -0.000000649 -0.000000598 26 6 -0.000000452 0.000001068 0.000001688 27 6 -0.000000340 -0.000000200 -0.000000701 28 6 -0.000002052 0.000000229 -0.000000623 29 6 -0.000000940 0.000001337 0.000001094 30 6 0.000000107 0.000000776 0.000000933 31 6 0.000000039 0.000000945 -0.000001014 32 1 0.000002276 -0.000002784 -0.000001340 33 1 0.000001604 -0.000000132 0.000000241 34 1 -0.000000542 0.000000269 -0.000000889 35 1 -0.000000038 0.000002070 0.000001037 36 1 0.000000656 0.000001544 0.000001334 37 1 0.000001078 0.000000252 0.000000493 38 1 0.000000634 -0.000001380 -0.000000375 39 1 -0.000000777 -0.000002074 -0.000001779 40 1 -0.000000716 -0.000000970 -0.000000688 41 1 -0.000000853 -0.000000809 -0.000000560 42 1 -0.000001098 0.000000854 0.000000315 43 1 0.000000021 0.000001778 0.000001273 44 1 0.000001627 0.000000921 0.000000957 45 1 0.000001148 0.000000427 -0.000000112 46 1 -0.000002312 0.000001025 0.000000223 47 1 -0.000001893 0.000001728 0.000000530 48 1 -0.000001989 0.000001423 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003337 RMS 0.000000439 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 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= 6.96D-11 DEPred=-1.16D-10 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00288 0.00405 0.00536 0.00809 Eigenvalues --- 0.00904 0.00976 0.01182 0.01491 0.01524 Eigenvalues --- 0.01615 0.01827 0.01845 0.01918 0.01975 Eigenvalues --- 0.02029 0.02106 0.02127 0.02152 0.02172 Eigenvalues --- 0.02225 0.02256 0.02323 0.02337 0.02384 Eigenvalues --- 0.02457 0.02569 0.02705 0.02775 0.03030 Eigenvalues --- 0.03162 0.03296 0.03781 0.04342 0.04795 Eigenvalues --- 0.05157 0.05281 0.05371 0.05480 0.05637 Eigenvalues --- 0.05718 0.05905 0.06648 0.06790 0.07465 Eigenvalues --- 0.08234 0.08514 0.08862 0.09330 0.11418 Eigenvalues --- 0.11649 0.12928 0.13336 0.13742 0.14032 Eigenvalues --- 0.14267 0.14629 0.14837 0.15221 0.15545 Eigenvalues --- 0.15743 0.15851 0.15872 0.16274 0.16807 Eigenvalues --- 0.17990 0.18424 0.19063 0.19534 0.19902 Eigenvalues --- 0.20963 0.21067 0.21493 0.22064 0.22598 Eigenvalues --- 0.22642 0.22744 0.22877 0.23599 0.23739 Eigenvalues --- 0.24177 0.24328 0.25640 0.26449 0.27000 Eigenvalues --- 0.27859 0.28356 0.29280 0.29808 0.30149 Eigenvalues --- 0.30767 0.32820 0.32923 0.33603 0.34143 Eigenvalues --- 0.34198 0.34392 0.34887 0.34984 0.35338 Eigenvalues --- 0.35478 0.35504 0.35566 0.35631 0.35705 Eigenvalues --- 0.35859 0.36134 0.36385 0.36894 0.37086 Eigenvalues --- 0.37570 0.38249 0.38525 0.40614 0.40937 Eigenvalues --- 0.42044 0.42271 0.43216 0.43788 0.44809 Eigenvalues --- 0.45268 0.45837 0.46183 0.46487 0.47156 Eigenvalues --- 0.47853 0.48550 0.49012 0.49876 0.49953 Eigenvalues --- 0.50737 0.51663 0.52510 0.53941 0.59266 Eigenvalues --- 0.60087 0.65885 1.26389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-1.14881611D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12664 0.08432 0.64344 0.02911 0.11649 Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25543 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92526 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 3.10877 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00001 3.13915 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.723102D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927841 6.677455 2 9 0 -2.006624 10.812462 2.835606 3 9 0 2.412494 9.468864 0.000272 4 8 0 1.072992 8.393391 4.471684 5 7 0 1.117143 11.170052 5.084229 6 7 0 2.152198 10.906930 5.913879 7 7 0 2.698835 12.551846 4.461759 8 7 0 -0.511450 7.358174 6.486303 9 7 0 3.789861 4.281577 11.978331 10 6 0 3.071500 11.760091 5.502103 11 6 0 1.463189 12.146041 4.227237 12 6 0 -0.104852 10.396223 5.145465 13 6 0 -0.064426 9.169051 4.193658 14 6 0 -1.365219 8.319596 4.372331 15 6 0 -1.373927 7.104418 3.433672 16 6 0 -1.499467 7.859424 5.800516 17 6 0 -2.209287 7.235680 8.040667 18 6 0 -0.890996 7.007042 7.765399 19 6 0 2.997839 4.743937 11.268248 20 6 0 0.109623 6.428803 8.681402 21 6 0 -0.108416 6.398256 10.064243 22 6 0 0.832815 5.843352 10.916332 23 6 0 2.017463 5.315885 10.389509 24 6 0 2.251194 5.348624 9.010406 25 6 0 1.300493 5.902357 8.167275 26 6 0 0.062707 9.652301 2.751561 27 6 0 1.188244 9.325188 1.997433 28 6 0 1.313645 9.799289 0.701838 29 6 0 0.353460 10.599911 0.105919 30 6 0 -0.775094 10.932395 0.846877 31 6 0 -0.898894 10.457703 2.141352 32 1 0 4.042822 11.817531 5.972694 33 1 0 0.793164 12.525555 3.469303 34 1 0 0.904152 7.946044 5.320586 35 1 0 -2.219746 8.957273 4.136015 36 1 0 -2.757815 7.022084 8.945885 37 1 0 -1.011563 6.825374 10.485912 38 1 0 0.658236 5.825181 11.985886 39 1 0 3.169856 4.940073 8.605234 40 1 0 1.475265 5.923995 7.098113 41 1 0 1.961438 8.705058 2.430496 42 1 0 0.486027 10.953342 -0.909339 43 1 0 -1.558323 11.555707 0.432442 44 1 0 -0.946312 11.045122 4.900998 45 1 0 -0.210022 10.061574 6.177805 46 1 0 -0.494878 6.482319 3.614807 47 1 0 -2.270643 6.503226 3.600055 48 1 0 -1.365154 7.426843 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649055 4.244137 4.790035 0.000000 5 N 5.472005 3.865501 5.515305 2.843767 0.000000 6 N 5.994177 5.174987 6.091513 3.092328 1.352365 7 N 7.660724 5.273630 5.430620 4.464999 2.190564 8 N 2.553176 5.243591 7.421122 2.764202 4.375905 9 N 9.348825 12.642829 13.125509 8.979874 10.105600 10 C 7.269433 5.813395 5.996178 4.048514 2.083813 11 C 6.607087 3.969216 5.092709 3.780793 1.344149 12 C 4.096435 3.020835 5.802589 2.419222 1.447699 13 C 4.035575 2.883963 4.879499 1.404516 2.488619 14 C 2.848937 2.997884 5.891250 2.441350 3.846300 15 C 3.717695 3.808882 5.631680 2.954036 5.045706 16 C 1.733227 4.215251 7.178897 2.944224 4.280184 17 C 1.717993 6.318790 9.539178 4.985106 5.940114 18 C 2.539594 6.326825 8.790382 4.077716 5.343403 19 C 8.191563 11.531744 12.232532 7.950901 9.114498 20 C 3.986055 7.607122 9.481941 4.744408 6.036075 21 C 4.704283 8.679954 10.819756 6.054172 7.005182 22 C 6.078598 9.902152 11.610344 6.934974 7.903671 23 C 6.760585 10.171878 11.195514 6.736744 7.951594 24 C 6.292508 9.279585 9.908830 5.590953 7.112662 25 C 4.975486 7.966986 8.980894 4.462555 6.106341 26 C 5.265282 2.373851 3.622808 2.358889 2.976028 27 C 6.429404 3.622389 2.346930 2.646403 3.596788 28 C 7.599785 4.074760 1.344933 4.030659 4.595972 29 C 7.843674 3.614742 2.351606 4.944326 5.068712 30 C 6.923994 2.342241 3.608237 4.795956 4.646741 31 C 5.600119 1.354588 4.065380 3.685128 3.637633 32 H 8.070186 6.888199 6.621482 4.774689 3.125411 33 H 6.765025 3.342914 4.898955 4.261203 2.133151 34 H 4.126563 4.781642 5.735836 0.974299 3.239669 35 H 2.848934 2.275569 6.230870 3.357493 4.114649 36 H 2.453863 7.229576 10.618043 6.047647 6.865372 37 H 4.432326 8.684135 11.342877 6.555530 7.251606 38 H 6.777277 10.756490 12.649458 7.951789 8.741345 39 H 7.114968 9.724686 9.753406 5.780007 7.444713 40 H 4.914971 7.361361 7.988983 3.627377 5.630728 41 H 6.571627 4.511184 2.587053 2.247871 3.719049 42 H 8.877843 4.500863 2.596602 5.987762 6.030600 43 H 7.363398 2.555109 4.506558 5.765374 5.380146 44 H 4.130593 2.333289 6.146810 3.360591 2.075338 45 H 3.542164 3.868063 6.737270 2.709208 2.045972 46 H 4.208267 4.652169 5.516986 2.616228 5.170364 47 H 3.467217 4.384474 6.609480 3.938573 5.954758 48 H 4.613238 3.474532 4.914445 3.348394 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473965 6.432646 0.000000 9 N 9.129886 11.228827 7.624244 0.000000 10 C 1.320060 1.359439 5.760473 9.918958 0.000000 11 C 2.203382 1.321552 5.650332 11.284620 2.088279 12 C 2.438351 3.602058 3.345581 9.962216 3.475131 13 C 3.300425 4.376161 2.955558 9.967149 4.273119 14 C 4.630647 5.868260 2.474294 10.036518 5.726943 15 C 5.748398 6.878868 3.182265 10.375179 6.761325 16 C 4.757605 6.437145 1.302970 8.885008 6.016477 17 C 6.084724 8.072166 2.305148 7.760264 7.402791 18 C 5.281883 7.385511 1.379651 6.862024 6.589033 19 C 8.207732 10.362488 6.482002 1.159868 9.081865 20 C 5.646674 7.874076 2.463316 5.387437 6.877738 21 C 6.531772 8.782662 3.726330 4.831214 7.724911 22 C 7.239140 9.494601 4.871026 3.508718 8.326667 23 C 7.163044 9.378786 5.079505 2.595292 8.156317 24 C 6.363415 8.530943 4.247539 3.509226 7.354454 25 C 5.554183 7.739633 2.868485 4.831980 6.674777 26 C 3.992533 4.275665 4.420517 11.307946 4.589237 27 C 4.332396 4.331986 5.187297 11.481496 4.664559 28 C 5.394016 4.861309 6.538352 12.795941 5.475157 29 C 6.087866 5.318286 7.208760 13.881079 6.152444 30 C 5.851854 5.268603 6.681893 13.747053 6.095285 31 C 4.872672 4.765856 5.351242 12.525778 5.362360 32 H 2.099312 2.151382 6.394611 9.639619 1.080843 33 H 3.231543 2.148776 6.124225 12.220758 3.147861 34 H 3.267485 5.017159 1.925725 8.129035 4.390591 35 H 5.106453 6.100779 3.316511 10.930665 6.141602 36 H 6.956531 8.969988 3.347934 7.718690 8.263732 37 H 6.897244 9.102195 4.065817 5.634882 8.115490 38 H 8.057628 10.296823 5.827834 3.491396 9.115176 39 H 6.624379 8.679248 4.887647 3.492249 7.493446 40 H 5.166265 7.237120 2.525513 5.645478 6.257414 41 H 4.125358 4.412206 4.937493 10.680424 4.472162 42 H 7.023858 6.024984 8.283460 14.883542 6.960037 43 H 6.650942 5.945678 7.440730 14.656862 6.868661 44 H 3.262789 3.968658 4.036816 10.874995 4.124963 45 H 2.522771 4.196156 2.737590 9.113371 3.756318 46 H 5.645346 6.910593 3.002146 9.651466 6.643479 47 H 6.656420 7.875535 3.486564 10.576434 7.732459 48 H 6.074517 6.861007 4.184778 11.331415 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346222 1.553551 0.000000 14 C 4.760528 2.549244 1.563829 0.000000 15 C 5.839258 3.921322 2.560290 1.535517 0.000000 16 C 5.443127 2.968063 2.521202 1.506484 2.487518 17 C 7.220871 4.774921 4.810180 3.917144 4.683958 18 C 6.668590 4.355299 4.256153 3.668869 4.359652 19 C 10.330641 8.891766 8.888696 8.909281 9.277111 20 C 7.372825 5.318766 5.261093 4.931364 5.495093 21 C 8.341320 6.338622 6.491764 6.137505 6.787095 22 C 9.212235 7.410180 7.553785 7.333969 7.902544 23 C 9.215848 7.603556 7.587471 7.528032 7.942547 24 C 8.348925 6.779896 6.569537 6.589147 6.879264 25 C 7.384711 5.594745 5.322023 5.229787 5.568166 26 C 3.218339 2.512423 1.526217 2.538104 3.003481 27 C 3.606221 3.567817 2.533173 3.629260 3.682299 28 C 4.237694 4.702583 3.806454 4.778946 4.684900 29 C 4.539523 5.064441 4.351046 5.133806 5.126039 30 C 4.231983 4.383442 3.849075 4.427617 4.658704 31 C 3.575030 3.107890 2.562991 3.125096 3.624951 32 H 3.131939 4.461796 5.200855 6.636537 7.615854 33 H 1.080476 2.854821 3.539247 4.812917 5.838345 34 H 4.375832 2.655586 1.924540 2.487725 3.075455 35 H 4.872430 2.749972 2.166467 1.092105 2.154476 36 H 8.144781 5.732907 5.869197 4.953813 5.683874 37 H 8.579330 6.487947 6.781028 6.303463 7.067055 38 H 10.039814 8.262451 8.510142 8.263335 8.882933 39 H 8.602648 7.243155 6.914249 7.064386 7.216329 40 H 6.852440 5.129369 4.619188 4.608377 4.789511 41 H 3.913680 3.807972 2.725464 3.871169 3.833154 42 H 5.363002 6.109024 5.433901 6.185448 6.093882 43 H 4.886563 5.066514 4.698362 5.102198 5.371718 44 H 2.733436 1.090361 2.190363 2.807751 4.226706 45 H 3.308982 1.090311 2.180512 2.762011 4.198775 46 H 6.023857 4.220626 2.781886 2.169544 1.092037 47 H 6.795309 4.715334 3.510895 2.171498 1.092344 48 H 5.800466 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420883 23 C 6.316426 5.202701 4.266743 1.435424 2.792145 24 C 5.538498 4.939359 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866642 6.243129 5.748523 10.258703 6.749530 27 C 4.882182 7.240852 6.554882 10.498119 7.363960 28 C 6.137850 8.534727 7.908918 11.833940 8.745473 29 C 6.585746 8.991437 8.551317 12.879548 9.539209 30 C 5.874216 8.214209 7.955362 12.693976 9.079915 31 C 4.527828 6.848393 6.598260 11.451283 7.747348 32 H 6.812725 8.022390 7.120193 8.897787 7.200385 33 H 5.697674 7.608867 7.193526 11.235556 8.050068 34 H 2.452595 4.194874 3.175121 7.071895 3.772053 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611421 2.940091 37 H 4.822887 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675414 3.403667 39 H 6.179937 5.875689 4.633378 2.675762 3.403989 40 H 3.778712 4.023040 2.686531 4.593560 2.150956 41 H 4.904079 7.143391 6.283377 9.740147 6.905388 42 H 7.650927 10.059242 9.629152 13.898185 10.611101 43 H 6.517837 8.773339 8.654938 13.585784 9.854569 44 H 3.356157 5.095535 4.951156 9.787908 6.059443 45 H 2.579628 3.931029 3.509180 8.029959 4.423482 46 H 2.771812 4.805724 4.202340 8.590472 5.102810 47 H 2.697410 4.501033 4.416713 9.468537 5.611711 48 H 3.440360 5.716464 5.412472 10.249641 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005836 9.042381 8.997990 7.904698 6.702548 27 C 8.678806 9.581037 9.337508 8.131710 7.056580 28 C 10.062004 10.964330 10.698002 9.472050 8.421343 29 C 10.818292 11.820308 11.680842 10.510342 9.378131 30 C 10.293820 11.396389 11.419518 10.343120 9.121271 31 C 8.937347 10.064360 10.147686 9.121932 7.867670 32 H 7.958774 8.392528 8.116756 7.367794 6.879378 33 H 9.047092 10.005581 10.068143 9.183573 8.136035 34 H 5.091486 5.978192 5.818177 4.709128 3.526668 35 H 6.793391 8.061472 8.385692 7.534676 6.162439 36 H 2.942652 4.262006 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238915 9.026215 8.650752 7.392213 6.418926 42 H 11.896289 12.887156 12.719678 11.529529 10.419248 43 H 11.021485 12.176227 12.282704 11.252634 9.998042 44 H 6.996752 8.149108 8.469467 7.717601 6.493438 45 H 5.341780 6.429195 6.724708 6.024376 4.851673 46 H 6.461551 7.448713 7.319086 6.159437 4.927949 47 H 6.817036 7.974635 8.117532 7.145069 5.828684 48 H 7.844093 8.946233 8.938049 7.824664 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492093 6.269261 7.036550 7.090119 33 H 3.050296 3.544691 3.919475 3.900486 3.445970 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758508 4.040210 4.998742 5.055821 4.099581 36 H 7.296783 8.316049 9.604894 10.031245 9.209542 37 H 8.304562 9.118251 10.487081 11.129001 10.480198 38 H 10.013703 10.597176 11.981354 12.807207 12.337569 39 H 8.131725 8.174292 9.461563 10.592649 10.567056 40 H 5.898144 6.137380 7.480399 8.486072 8.320225 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752843 3.993142 4.928737 4.988025 4.059300 45 H 3.461363 4.469108 5.690042 6.121692 5.431062 46 H 3.332399 3.678411 4.770581 5.475997 5.248156 47 H 4.010130 4.742971 5.666641 5.989802 5.425330 48 H 2.668726 3.205893 3.956603 4.270772 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399131 0.000000 33 H 2.983711 4.162756 0.000000 34 H 4.434742 5.026420 4.940798 0.000000 35 H 2.823937 7.125603 4.717496 3.490635 0.000000 36 H 7.846065 8.836563 8.537599 5.235123 5.212420 37 H 9.101549 8.416506 9.218563 5.621963 6.806312 38 H 10.990895 9.139046 10.837223 6.998912 8.928228 39 H 9.422353 7.415643 9.463931 4.995817 8.072151 40 H 7.124649 6.526307 7.564001 2.752173 5.623869 41 H 3.367027 5.154300 4.127975 3.169633 4.522688 42 H 3.386795 7.794870 4.662477 6.930414 6.063094 43 H 2.135611 7.882625 3.961392 6.556478 4.572286 44 H 2.821871 5.161066 2.695776 3.633807 2.562410 45 H 4.113930 4.605664 3.796521 2.540015 3.070403 46 H 4.258870 7.390185 6.180690 2.647538 3.061409 47 H 4.432539 8.586682 6.758140 3.888609 2.512408 48 H 3.076587 7.833217 5.640910 3.742599 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291907 4.957375 4.303540 0.000000 40 H 4.747529 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789862 10.064666 7.332310 5.455027 42 H 11.095168 12.212070 13.878564 11.571061 9.507482 43 H 9.719632 11.124175 13.085646 11.528956 9.238507 44 H 5.985607 7.000128 8.945278 8.242319 6.075960 45 H 4.836529 5.447498 7.241180 6.598921 4.561438 46 H 5.816582 6.899039 8.475639 6.380686 4.040620 47 H 5.393001 7.007432 8.908437 7.556077 5.157882 48 H 6.714284 8.125817 9.936723 8.085678 5.700165 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475967 5.984984 4.539080 0.000000 45 H 4.538469 7.176863 6.087656 1.771928 0.000000 46 H 3.518046 6.435847 6.082568 4.762063 4.411481 47 H 4.911868 6.909226 6.005725 4.906641 4.853122 48 H 3.563941 5.171982 4.573540 4.424020 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721278013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296713981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 -0.000006 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 9.77D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 3651 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1331 711. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000001970 0.000001322 2 9 0.000000391 0.000001842 0.000001213 3 9 -0.000001552 -0.000000474 -0.000000646 4 8 -0.000000366 -0.000000276 -0.000000402 5 7 0.000001309 -0.000000454 -0.000000067 6 7 0.000001657 -0.000001173 -0.000000187 7 7 0.000002137 -0.000001566 -0.000000296 8 7 -0.000000133 0.000000352 0.000000082 9 7 -0.000000391 -0.000003082 -0.000001729 10 6 0.000002012 -0.000001451 -0.000000987 11 6 0.000002266 -0.000000632 0.000000108 12 6 0.000001064 0.000000266 0.000000428 13 6 -0.000000132 0.000000448 0.000000125 14 6 -0.000000552 0.000001220 0.000000661 15 6 -0.000001666 0.000001370 0.000000541 16 6 -0.000000530 0.000001225 0.000000611 17 6 0.000000059 0.000001370 0.000000757 18 6 -0.000000086 0.000000337 0.000000341 19 6 0.000000239 -0.000002503 -0.000001890 20 6 0.000000043 -0.000000397 -0.000000119 21 6 0.000000609 -0.000000364 0.000000009 22 6 0.000000586 -0.000001017 -0.000000714 23 6 -0.000000176 -0.000001701 -0.000001065 24 6 -0.000000675 -0.000001712 -0.000001104 25 6 -0.000000497 -0.000001066 -0.000000750 26 6 -0.000000316 0.000000401 0.000000241 27 6 -0.000000923 -0.000000031 -0.000000227 28 6 -0.000001097 0.000000021 -0.000000084 29 6 -0.000000815 0.000000610 0.000000215 30 6 -0.000000332 0.000001381 0.000000661 31 6 -0.000000076 0.000001245 0.000001041 32 1 0.000002244 -0.000002431 -0.000001022 33 1 0.000001681 -0.000000017 0.000000371 34 1 -0.000000418 -0.000000441 -0.000000233 35 1 -0.000000302 0.000001788 0.000001078 36 1 0.000000441 0.000001493 0.000000991 37 1 0.000000942 0.000000181 0.000000301 38 1 0.000000900 -0.000001040 -0.000000519 39 1 -0.000001061 -0.000002284 -0.000001669 40 1 -0.000001031 -0.000001000 -0.000000857 41 1 -0.000001120 -0.000000569 -0.000000653 42 1 -0.000001007 0.000000806 0.000000272 43 1 -0.000000112 0.000001946 0.000001153 44 1 0.000001398 0.000000928 0.000000838 45 1 0.000001265 0.000000257 0.000000527 46 1 -0.000002064 0.000000797 0.000000040 47 1 -0.000002032 0.000001920 0.000000779 48 1 -0.000001937 0.000001504 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003082 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000802 RMS 0.000000114 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 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= -1.96D-10 DEPred=-1.72D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00116 0.00257 0.00341 0.00597 0.00827 Eigenvalues --- 0.00985 0.01011 0.01174 0.01441 0.01627 Eigenvalues --- 0.01698 0.01793 0.01845 0.01937 0.01950 Eigenvalues --- 0.01985 0.02083 0.02128 0.02169 0.02211 Eigenvalues --- 0.02229 0.02264 0.02328 0.02383 0.02438 Eigenvalues --- 0.02586 0.02764 0.02971 0.03076 0.03149 Eigenvalues --- 0.03495 0.03768 0.04344 0.04590 0.04914 Eigenvalues --- 0.05098 0.05281 0.05444 0.05667 0.05746 Eigenvalues --- 0.05894 0.06217 0.06550 0.07493 0.07989 Eigenvalues --- 0.08572 0.09132 0.10708 0.10755 0.11414 Eigenvalues --- 0.11867 0.12827 0.13373 0.13727 0.13916 Eigenvalues --- 0.14222 0.14681 0.14751 0.15272 0.15664 Eigenvalues --- 0.15793 0.15907 0.15953 0.16271 0.17141 Eigenvalues --- 0.18299 0.18357 0.19153 0.19271 0.20495 Eigenvalues --- 0.20931 0.21092 0.21264 0.22273 0.22421 Eigenvalues --- 0.22640 0.22943 0.23035 0.23801 0.24184 Eigenvalues --- 0.24582 0.25244 0.25691 0.26774 0.27962 Eigenvalues --- 0.28289 0.28521 0.28733 0.29952 0.30682 Eigenvalues --- 0.30937 0.32355 0.33187 0.33802 0.34061 Eigenvalues --- 0.34285 0.34472 0.34787 0.34988 0.35299 Eigenvalues --- 0.35411 0.35469 0.35577 0.35649 0.35665 Eigenvalues --- 0.35693 0.36178 0.36313 0.36502 0.37000 Eigenvalues --- 0.37537 0.37821 0.38461 0.40353 0.40500 Eigenvalues --- 0.41376 0.43203 0.43408 0.44180 0.45117 Eigenvalues --- 0.45363 0.46082 0.46422 0.47185 0.48024 Eigenvalues --- 0.48608 0.48990 0.49217 0.49676 0.50641 Eigenvalues --- 0.51716 0.52310 0.53089 0.54306 0.58949 Eigenvalues --- 0.60954 0.64319 1.26528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-7.86809260D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.85139 0.19359 0.04341 -0.10310 0.01471 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.387618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927844 6.677455 2 9 0 -2.006626 10.812461 2.835605 3 9 0 2.412496 9.468873 0.000274 4 8 0 1.072993 8.393394 4.471684 5 7 0 1.117140 11.170055 5.084229 6 7 0 2.152193 10.906936 5.913882 7 7 0 2.698833 12.551846 4.461756 8 7 0 -0.511447 7.358174 6.486303 9 7 0 3.789852 4.281573 11.978340 10 6 0 3.071496 11.760094 5.502105 11 6 0 1.463187 12.146040 4.227234 12 6 0 -0.104855 10.396224 5.145465 13 6 0 -0.064426 9.169053 4.193658 14 6 0 -1.365217 8.319594 4.372330 15 6 0 -1.373921 7.104415 3.433673 16 6 0 -1.499464 7.859424 5.800516 17 6 0 -2.209285 7.235681 8.040667 18 6 0 -0.890993 7.007042 7.765399 19 6 0 2.997837 4.743932 11.268249 20 6 0 0.109624 6.428802 8.681402 21 6 0 -0.108409 6.398268 10.064243 22 6 0 0.832821 5.843362 10.916333 23 6 0 2.017463 5.315881 10.389509 24 6 0 2.251188 5.348606 9.010404 25 6 0 1.300487 5.902340 8.167273 26 6 0 0.062706 9.652303 2.751561 27 6 0 1.188245 9.325194 1.997434 28 6 0 1.313645 9.799295 0.701838 29 6 0 0.353459 10.599915 0.105919 30 6 0 -0.775096 10.932396 0.846876 31 6 0 -0.898896 10.457703 2.141351 32 1 0 4.042816 11.817537 5.972698 33 1 0 0.793165 12.525550 3.469295 34 1 0 0.904153 7.946046 5.320584 35 1 0 -2.219746 8.957269 4.136013 36 1 0 -2.757813 7.022083 8.945886 37 1 0 -1.011550 6.825399 10.485913 38 1 0 0.658247 5.825201 11.985888 39 1 0 3.169844 4.940045 8.605232 40 1 0 1.475254 5.923969 7.098110 41 1 0 1.961440 8.705065 2.430497 42 1 0 0.486026 10.953346 -0.909339 43 1 0 -1.558326 11.555706 0.432441 44 1 0 -0.946316 11.045121 4.900998 45 1 0 -0.210023 10.061574 6.177805 46 1 0 -0.494873 6.482316 3.614814 47 1 0 -2.270638 6.503223 3.600052 48 1 0 -1.365142 7.426838 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649054 4.244136 4.790035 0.000000 5 N 5.472000 3.865501 5.515303 2.843766 0.000000 6 N 5.994171 5.174987 6.091514 3.092329 1.352365 7 N 7.660719 5.273630 5.430611 4.464995 2.190565 8 N 2.553176 5.243592 7.421123 2.764203 4.375905 9 N 9.348823 12.642834 13.125519 8.979882 10.105609 10 C 7.269427 5.813395 5.996176 4.048513 2.083813 11 C 6.607083 3.969215 5.092701 3.780788 1.344149 12 C 4.096430 3.020835 5.802588 2.419222 1.447699 13 C 4.035573 2.883963 4.879499 1.404516 2.488619 14 C 2.848937 2.997885 5.891251 2.441349 3.846300 15 C 3.717697 3.808886 5.631683 2.954035 5.045706 16 C 1.733227 4.215251 7.178898 2.944224 4.280182 17 C 1.717993 6.318790 9.539179 4.985107 5.940112 18 C 2.539594 6.326826 8.790383 4.077717 5.343402 19 C 8.191562 11.531746 12.232537 7.950905 9.114504 20 C 3.986054 7.607123 9.481943 4.744410 6.036077 21 C 4.704282 8.679951 10.819753 6.054169 7.005174 22 C 6.078597 9.902150 11.610343 6.934973 7.903666 23 C 6.760584 10.171880 11.195517 6.736747 7.951599 24 C 6.292507 9.279592 9.908838 5.590962 7.112677 25 C 4.975486 7.966993 8.980902 4.462565 6.106357 26 C 5.265280 2.373851 3.622808 2.358888 2.976028 27 C 6.429403 3.622389 2.346931 2.646402 3.596787 28 C 7.599784 4.074760 1.344933 4.030658 4.595971 29 C 7.843673 3.614742 2.351606 4.944326 5.068712 30 C 6.923992 2.342241 3.608238 4.795956 4.646741 31 C 5.600117 1.354588 4.065380 3.685128 3.637634 32 H 8.070179 6.888199 6.621481 4.774688 3.125411 33 H 6.765022 3.342913 4.898940 4.261196 2.133152 34 H 4.126562 4.781642 5.735835 0.974299 3.239670 35 H 2.848933 2.275570 6.230870 3.357492 4.114649 36 H 2.453864 7.229577 10.618044 6.047648 6.865371 37 H 4.432325 8.684126 11.342869 6.555523 7.251589 38 H 6.777277 10.756486 12.649454 7.951785 8.741335 39 H 7.114968 9.724696 9.753419 5.780020 7.444735 40 H 4.914969 7.361372 7.988996 3.627394 5.630753 41 H 6.571627 4.511184 2.587053 2.247870 3.719047 42 H 8.877843 4.500863 2.596602 5.987762 6.030600 43 H 7.363396 2.555109 4.506559 5.765374 5.380146 44 H 4.130587 2.333289 6.146810 3.360591 2.075339 45 H 3.542160 3.868064 6.737270 2.709207 2.045972 46 H 4.208265 4.652174 5.516995 2.616228 5.170364 47 H 3.467222 4.384475 6.609481 3.938573 5.954758 48 H 4.613242 3.474538 4.914444 3.348388 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473964 6.432644 0.000000 9 N 9.129896 11.228836 7.624246 0.000000 10 C 1.320060 1.359439 5.760471 9.918968 0.000000 11 C 2.203381 1.321552 5.650331 11.284629 2.088279 12 C 2.438351 3.602059 3.345581 9.962222 3.475131 13 C 3.300426 4.376159 2.955559 9.967155 4.273118 14 C 4.630647 5.868258 2.474294 10.036520 5.726941 15 C 5.748398 6.878865 3.182264 10.375178 6.761324 16 C 4.757602 6.437142 1.302970 8.885009 6.016474 17 C 6.084720 8.072164 2.305148 7.760262 7.402788 18 C 5.281881 7.385510 1.379651 6.862023 6.589031 19 C 8.207739 10.362493 6.482002 1.159868 9.081871 20 C 5.646675 7.874077 2.463315 5.387436 6.877739 21 C 6.531761 8.782653 3.726328 4.831211 7.724900 22 C 7.239133 9.494594 4.871025 3.508714 8.326660 23 C 7.163050 9.378790 5.079504 2.595292 8.156322 24 C 6.363433 8.530958 4.247541 3.509230 7.354471 25 C 5.554201 7.739648 2.868487 4.831982 6.674794 26 C 3.992535 4.275662 4.420518 11.307953 4.589237 27 C 4.332398 4.331980 5.187298 11.481505 4.664557 28 C 5.394018 4.861303 6.538353 12.795950 5.475156 29 C 6.087868 5.318283 7.208761 13.881088 6.152444 30 C 5.851856 5.268601 6.681894 13.747061 6.095286 31 C 4.872673 4.765855 5.351243 12.525785 5.362360 32 H 2.099312 2.151382 6.394609 9.639630 1.080842 33 H 3.231543 2.148776 6.124224 12.220766 3.147861 34 H 3.267488 5.017156 1.925725 8.129042 4.390591 35 H 5.106453 6.100779 3.316511 10.930667 6.141602 36 H 6.956528 8.969987 3.347934 7.718684 8.263729 37 H 6.897223 9.102176 4.065813 5.634878 8.115468 38 H 8.057615 10.296810 5.827832 3.491389 9.115162 39 H 6.624407 8.679272 4.887649 3.492256 7.493474 40 H 5.166295 7.237145 2.525516 5.645483 6.257442 41 H 4.125359 4.412197 4.937494 10.680434 4.472158 42 H 7.023860 6.024980 8.283462 14.883551 6.960037 43 H 6.650943 5.945678 7.440730 14.656868 6.868662 44 H 3.262788 3.968660 4.036815 10.875000 4.124964 45 H 2.522768 4.196156 2.737590 9.113375 3.756316 46 H 5.645347 6.910591 3.002141 9.651461 6.643478 47 H 6.656420 7.875533 3.486565 10.576435 7.732458 48 H 6.074515 6.861001 4.184775 11.331412 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346220 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839256 3.921323 2.560290 1.535518 0.000000 16 C 5.443124 2.968060 2.521201 1.506484 2.487518 17 C 7.220870 4.774920 4.810180 3.917144 4.683958 18 C 6.668589 4.355298 4.256153 3.668869 4.359650 19 C 10.330646 8.891770 8.888700 8.909281 9.277107 20 C 7.372826 5.318768 5.261094 4.931364 5.495090 21 C 8.341312 6.338615 6.491761 6.137503 6.787093 22 C 9.212229 7.410176 7.553783 7.333967 7.902541 23 C 9.215852 7.603559 7.587474 7.528031 7.942543 24 C 8.348938 6.779907 6.569545 6.589149 6.879258 25 C 7.384725 5.594757 5.322031 5.229789 5.568160 26 C 3.218335 2.512424 1.526217 2.538104 3.003483 27 C 3.606214 3.567816 2.533173 3.629261 3.682301 28 C 4.237687 4.702583 3.806454 4.778947 4.684903 29 C 4.539519 5.064441 4.351046 5.133807 5.126042 30 C 4.231981 4.383443 3.849075 4.427618 4.658707 31 C 3.575029 3.107890 2.562991 3.125097 3.624953 32 H 3.131939 4.461795 5.200855 6.636536 7.615852 33 H 1.080476 2.854822 3.539242 4.812915 5.838342 34 H 4.375830 2.655586 1.924540 2.487724 3.075451 35 H 4.872431 2.749973 2.166466 1.092105 2.154477 36 H 8.144781 5.732906 5.869197 4.953813 5.683874 37 H 8.579313 6.487933 6.781020 6.303459 7.067053 38 H 10.039803 8.262443 8.510138 8.263332 8.882931 39 H 8.602669 7.243172 6.914260 7.064389 7.216323 40 H 6.852463 5.129389 4.619202 4.608381 4.789503 41 H 3.913672 3.807971 2.725464 3.871170 3.833155 42 H 5.362998 6.109025 5.433901 6.185449 6.093885 43 H 4.886562 5.066515 4.698362 5.102199 5.371722 44 H 2.733439 1.090361 2.190364 2.807751 4.226707 45 H 3.308982 1.090311 2.180512 2.762011 4.198775 46 H 6.023856 4.220626 2.781888 2.169544 1.092037 47 H 6.795307 4.715335 3.510896 2.171498 1.092344 48 H 5.800462 4.242356 2.824885 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613638 5.702159 0.000000 20 C 3.596574 2.537505 1.474672 4.227568 0.000000 21 C 4.716925 3.034765 2.503543 3.719572 1.400258 22 C 5.972909 4.411623 3.775456 2.453545 2.420882 23 C 6.316426 5.202699 4.266743 1.435424 2.792144 24 C 5.538499 4.939358 3.764804 2.453769 2.421024 25 C 4.155892 3.756638 2.486857 3.720075 1.399873 26 C 3.866642 6.243129 5.748524 10.258707 6.749532 27 C 4.882182 7.240853 6.554883 10.498123 7.363962 28 C 6.137850 8.534727 7.908919 11.833944 8.745475 29 C 6.585746 8.991438 8.551317 12.879552 9.539210 30 C 5.874216 8.214209 7.955363 12.693980 9.079916 31 C 4.527828 6.848392 6.598260 11.451287 7.747349 32 H 6.812722 8.022386 7.120191 8.897793 7.200385 33 H 5.697672 7.608867 7.193526 11.235561 8.050069 34 H 2.452594 4.194874 3.175122 7.071899 3.772055 35 H 2.120056 4.267352 4.329135 9.790003 5.699093 36 H 3.489689 1.079781 2.208798 6.611417 2.940090 37 H 4.822884 2.753566 2.729234 4.584728 2.161153 38 H 6.859489 5.077101 4.648593 2.675412 3.403667 39 H 6.179939 5.875688 4.633379 2.675763 3.403989 40 H 3.778714 4.023037 2.686531 4.593561 2.150956 41 H 4.904080 7.143392 6.283378 9.740151 6.905389 42 H 7.650927 10.059242 9.629153 13.898190 10.611102 43 H 6.517837 8.773339 8.654938 13.585787 9.854570 44 H 3.356154 5.095532 4.951155 9.787911 6.059444 45 H 2.579625 3.931027 3.509179 8.029962 4.423483 46 H 2.771809 4.805720 4.202333 8.590463 5.102802 47 H 2.697413 4.501036 4.416715 9.468536 5.611711 48 H 3.440360 5.716465 5.412470 10.249635 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005832 9.042379 8.997993 7.904706 6.702556 27 C 8.678803 9.581036 9.337511 8.131718 7.056588 28 C 10.062000 10.964329 10.698006 9.472058 8.421351 29 C 10.818289 11.820306 11.680845 10.510350 9.378139 30 C 10.293816 11.396387 11.419521 10.343127 9.121278 31 C 8.937343 10.064358 10.147689 9.121939 7.867677 32 H 7.958762 8.392519 8.116761 7.367812 6.879395 33 H 9.047085 10.005577 10.068147 9.183585 8.136048 34 H 5.091483 5.978191 5.818180 4.709136 3.526677 35 H 6.793389 8.061471 8.385693 7.534678 6.162441 36 H 2.942654 4.262006 5.272421 5.281550 4.281338 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408535 3.873015 39 H 3.873250 3.408643 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238912 9.026214 8.650756 7.392221 6.418934 42 H 11.896285 12.887154 12.719681 11.529536 10.419256 43 H 11.021481 12.176225 12.282706 11.252641 9.998049 44 H 6.996744 8.149103 8.469470 7.717611 6.493448 45 H 5.341773 6.429190 6.724711 6.024387 4.851685 46 H 6.461544 7.448705 7.319077 6.159426 4.927938 47 H 6.817039 7.974637 8.117531 7.145065 5.828679 48 H 7.844089 8.946228 8.938043 7.824656 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559248 5.492092 6.269261 7.036551 7.090120 33 H 3.050288 3.544678 3.919462 3.900476 3.445964 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758508 4.040209 4.998742 5.055821 4.099581 36 H 7.296783 8.316049 9.604894 10.031246 9.209542 37 H 8.304554 9.118243 10.487073 11.128993 10.480189 38 H 10.013699 10.597172 11.981350 12.807202 12.337564 39 H 8.131737 8.174305 9.461576 10.592661 10.567067 40 H 5.898157 6.137393 7.480412 8.486084 8.320237 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752844 3.993143 4.928738 4.988026 4.059302 45 H 3.461363 4.469107 5.690042 6.121693 5.431063 46 H 3.332405 3.678419 4.770589 5.476005 5.248164 47 H 4.010130 4.742972 5.666641 5.989802 5.425329 48 H 2.668726 3.205890 3.956602 4.270774 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399132 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434741 5.026420 4.940794 0.000000 35 H 2.823937 7.125603 4.717496 3.490634 0.000000 36 H 7.846065 8.836559 8.537601 5.235123 5.212421 37 H 9.101540 8.416482 9.218548 5.621956 6.806308 38 H 10.990890 9.139029 10.837214 6.998909 8.928225 39 H 9.422364 7.415674 9.463949 4.995829 8.072154 40 H 7.124660 6.526337 7.564020 2.752189 5.623872 41 H 3.367027 5.154298 4.127962 3.169632 4.522688 42 H 3.386795 7.794871 4.662467 6.930414 6.063094 43 H 2.135611 7.882626 3.961388 6.556477 4.572286 44 H 2.821872 5.161066 2.695781 3.633807 2.562411 45 H 4.113931 4.605662 3.796523 2.540015 3.070405 46 H 4.258877 7.390184 6.180687 2.647533 3.061409 47 H 4.432538 8.586681 6.758137 3.888608 2.512406 48 H 3.076590 7.833213 5.640905 3.742591 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726901 2.457344 0.000000 39 H 6.291903 4.957376 4.303540 0.000000 40 H 4.747523 4.298136 4.956574 2.472076 0.000000 41 H 8.219128 8.789854 10.064662 7.332323 5.455042 42 H 11.095169 12.212062 13.878559 11.571074 9.507494 43 H 9.719632 11.124166 13.085641 11.528967 9.238518 44 H 5.985605 7.000113 8.945269 8.242334 6.075977 45 H 4.836528 5.447482 7.241172 6.598937 4.561457 46 H 5.816577 6.899033 8.475633 6.380675 4.040606 47 H 5.393004 7.007437 8.908441 7.556070 5.157872 48 H 6.714285 8.125814 9.936719 8.085669 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475967 5.984985 4.539081 0.000000 45 H 4.538467 7.176863 6.087656 1.771927 0.000000 46 H 3.518053 6.435856 6.082575 4.762065 4.411480 47 H 4.911869 6.909226 6.005725 4.906641 4.853124 48 H 3.563937 5.171984 4.573546 4.424022 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319000 0.0729717 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721792415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297228322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000004 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 6.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3102 1624. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001807 0.000001341 2 9 0.000000253 0.000001773 0.000001295 3 9 -0.000001598 -0.000000547 -0.000000673 4 8 -0.000000306 -0.000000448 -0.000000159 5 7 0.000001478 -0.000000287 0.000000005 6 7 0.000001926 -0.000001329 -0.000000363 7 7 0.000002024 -0.000001424 -0.000000294 8 7 -0.000000153 0.000000265 0.000000221 9 7 -0.000000066 -0.000003010 -0.000002266 10 6 0.000001814 -0.000001624 -0.000000715 11 6 0.000002232 -0.000000689 -0.000000068 12 6 0.000001040 0.000000210 0.000000422 13 6 0.000000044 0.000000530 0.000000159 14 6 -0.000000573 0.000001306 0.000000594 15 6 -0.000001537 0.000001380 0.000000665 16 6 -0.000000542 0.000001038 0.000000635 17 6 0.000000177 0.000001475 0.000000758 18 6 0.000000040 0.000000314 0.000000052 19 6 -0.000000034 -0.000002740 -0.000001155 20 6 0.000000019 -0.000000356 -0.000000094 21 6 0.000000613 -0.000000624 -0.000000011 22 6 0.000000482 -0.000000941 -0.000000751 23 6 -0.000000245 -0.000001607 -0.000001144 24 6 -0.000000642 -0.000001662 -0.000001156 25 6 -0.000000493 -0.000000788 -0.000000752 26 6 -0.000000351 0.000000294 0.000000476 27 6 -0.000000746 -0.000000118 -0.000000385 28 6 -0.000001224 0.000000098 -0.000000088 29 6 -0.000000775 0.000000615 0.000000323 30 6 -0.000000265 0.000001372 0.000000550 31 6 -0.000000113 0.000001485 0.000000870 32 1 0.000002317 -0.000002444 -0.000001041 33 1 0.000001602 0.000000072 0.000000434 34 1 -0.000000330 -0.000000328 -0.000000353 35 1 -0.000000408 0.000001847 0.000001005 36 1 0.000000411 0.000001582 0.000000964 37 1 0.000000929 0.000000109 0.000000341 38 1 0.000000856 -0.000001132 -0.000000515 39 1 -0.000000976 -0.000002217 -0.000001698 40 1 -0.000000980 -0.000000955 -0.000000784 41 1 -0.000001155 -0.000000600 -0.000000670 42 1 -0.000001024 0.000000799 0.000000316 43 1 -0.000000081 0.000001931 0.000001164 44 1 0.000001359 0.000001026 0.000000790 45 1 0.000001240 0.000000246 0.000000461 46 1 -0.000002118 0.000000820 -0.000000002 47 1 -0.000002072 0.000001917 0.000000828 48 1 -0.000001963 0.000001559 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003010 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000489 RMS 0.000000098 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 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= 1.36D-11 DEPred=-1.39D-11 R=-9.83D-01 Trust test=-9.83D-01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00235 0.00396 0.00454 0.00655 Eigenvalues --- 0.00852 0.00948 0.01065 0.01331 0.01432 Eigenvalues --- 0.01585 0.01706 0.01752 0.01876 0.01973 Eigenvalues --- 0.02032 0.02080 0.02113 0.02149 0.02169 Eigenvalues --- 0.02180 0.02200 0.02256 0.02354 0.02395 Eigenvalues --- 0.02491 0.02566 0.02735 0.02934 0.03086 Eigenvalues --- 0.03362 0.03607 0.03818 0.04041 0.04750 Eigenvalues --- 0.05055 0.05128 0.05268 0.05475 0.05663 Eigenvalues --- 0.05811 0.06073 0.06307 0.07082 0.07645 Eigenvalues --- 0.08416 0.08639 0.09215 0.10790 0.11426 Eigenvalues --- 0.11998 0.12390 0.12981 0.13392 0.13607 Eigenvalues --- 0.14056 0.14280 0.14736 0.15029 0.15195 Eigenvalues --- 0.15551 0.15725 0.15886 0.16002 0.16091 Eigenvalues --- 0.16879 0.17625 0.18835 0.18885 0.20275 Eigenvalues --- 0.20561 0.21020 0.21313 0.21880 0.22124 Eigenvalues --- 0.22339 0.22570 0.22612 0.22998 0.24174 Eigenvalues --- 0.24222 0.24491 0.25838 0.26311 0.26423 Eigenvalues --- 0.27542 0.28390 0.29048 0.29603 0.29880 Eigenvalues --- 0.30461 0.31380 0.32244 0.32909 0.33524 Eigenvalues --- 0.33781 0.34289 0.34380 0.34693 0.35124 Eigenvalues --- 0.35176 0.35360 0.35448 0.35530 0.35626 Eigenvalues --- 0.35794 0.35912 0.36090 0.36315 0.36479 Eigenvalues --- 0.37147 0.37535 0.38016 0.39052 0.40140 Eigenvalues --- 0.40657 0.42018 0.42725 0.43288 0.44138 Eigenvalues --- 0.45091 0.45660 0.45890 0.46698 0.47460 Eigenvalues --- 0.47902 0.48703 0.49020 0.49966 0.50103 Eigenvalues --- 0.50336 0.51378 0.53171 0.53999 0.59616 Eigenvalues --- 0.60053 0.64938 1.25830 Eigenvalue 1 is 2.59D-07 Eigenvector: D35 D32 D33 D34 D30 1 -0.24204 -0.23661 -0.23208 -0.23068 -0.22665 D38 D31 D36 D37 D14 1 -0.22618 -0.22525 -0.21622 -0.21482 0.13931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-5.58949860D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38586 0.03289 0.03412 0.05925 0.48788 Iteration 1 RMS(Cart)= 0.00008361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86054 0.00000 0.00000 -0.00003 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0.00000 0.00000 -0.00001 -0.00001 -0.02211 D106 3.10877 0.00000 0.00000 -0.00001 -0.00002 3.10875 D107 -3.13280 0.00000 0.00000 0.00004 0.00004 -3.13276 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00190 D109 3.13915 0.00000 0.00000 -0.00002 -0.00002 3.13913 D110 -0.00045 0.00000 0.00000 0.00000 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 0.00002 0.00002 -3.14039 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00067 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00001 0.00070 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14035 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00003 -0.00003 3.13172 D122 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00068 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.839747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992948 7.927795 6.677427 2 9 0 -2.006635 10.812468 2.835635 3 9 0 2.412521 9.468993 0.000301 4 8 0 1.072948 8.393360 4.471681 5 7 0 1.117139 11.169960 5.084251 6 7 0 2.152157 10.906767 5.913923 7 7 0 2.698931 12.551680 4.461848 8 7 0 -0.511466 7.358180 6.486274 9 7 0 3.789910 4.281722 11.978324 10 6 0 3.071518 11.759878 5.502184 11 6 0 1.463269 12.145946 4.227287 12 6 0 -0.104891 10.396195 5.145435 13 6 0 -0.064464 9.169023 4.193642 14 6 0 -1.365254 8.319572 4.372305 15 6 0 -1.373942 7.104375 3.433667 16 6 0 -1.499497 7.859413 5.800493 17 6 0 -2.209301 7.235665 8.040640 18 6 0 -0.891007 7.007049 7.765375 19 6 0 2.997883 4.744053 11.268230 20 6 0 0.109632 6.428846 8.681377 21 6 0 -0.108395 6.398321 10.064219 22 6 0 0.832849 5.843448 10.916312 23 6 0 2.017500 5.315991 10.389492 24 6 0 2.251225 5.348715 9.010387 25 6 0 1.300510 5.902415 8.167250 26 6 0 0.062678 9.652284 2.751551 27 6 0 1.188234 9.325210 1.997433 28 6 0 1.313648 9.799360 0.701856 29 6 0 0.353459 10.599987 0.105950 30 6 0 -0.775108 10.932438 0.846902 31 6 0 -0.898915 10.457713 2.141364 32 1 0 4.042836 11.817241 5.972794 33 1 0 0.793283 12.525519 3.469344 34 1 0 0.904062 7.946015 5.320571 35 1 0 -2.219781 8.957243 4.135969 36 1 0 -2.757822 7.022057 8.945858 37 1 0 -1.011557 6.825414 10.485885 38 1 0 0.658268 5.825268 11.985865 39 1 0 3.169888 4.940163 8.605222 40 1 0 1.475273 5.924035 7.098085 41 1 0 1.961432 8.705084 2.430495 42 1 0 0.486041 10.953454 -0.909294 43 1 0 -1.558338 11.555758 0.432483 44 1 0 -0.946309 11.045135 4.900923 45 1 0 -0.210129 10.061550 6.177770 46 1 0 -0.494876 6.482304 3.614818 47 1 0 -2.270644 6.503164 3.600062 48 1 0 -1.365175 7.426780 2.390092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.728023 5.419685 0.000000 4 O 4.649041 4.244121 4.790060 0.000000 5 N 5.471988 3.865493 5.515238 2.843713 0.000000 6 N 5.994107 5.174969 6.091462 3.092244 1.352365 7 N 7.660717 5.273688 5.430506 4.464923 2.190571 8 N 2.553185 5.243549 7.421123 2.764155 4.375807 9 N 9.348824 12.642759 13.125472 8.979819 10.105433 10 C 7.269374 5.813408 5.996095 4.048415 2.083811 11 C 6.607106 3.969269 5.092599 3.780738 1.344151 12 C 4.096446 3.020776 5.802540 2.419214 1.447692 13 C 4.035573 2.883943 4.879502 1.404516 2.488597 14 C 2.848941 2.997875 5.891279 2.441342 3.846277 15 C 3.717685 3.808923 5.631759 2.954019 5.045680 16 C 1.733229 4.215223 7.178917 2.944201 4.280129 17 C 1.717991 6.318755 9.539184 4.985067 5.940043 18 C 2.539599 6.326783 8.790383 4.077671 5.343304 19 C 8.191565 11.531675 12.232494 7.950842 9.114333 20 C 3.986059 7.607065 9.481923 4.744348 6.035938 21 C 4.704284 8.679887 10.819727 6.054109 7.005037 22 C 6.078599 9.902079 11.610307 6.934909 7.903511 23 C 6.760586 10.171808 11.195479 6.736681 7.951426 24 C 6.292512 9.279523 9.908802 5.590891 7.112495 25 C 4.975491 7.966929 8.980874 4.462491 6.106188 26 C 5.265284 2.373848 3.622807 2.358894 2.976023 27 C 6.429416 3.622390 2.346932 2.646419 3.596749 28 C 7.599801 4.074762 1.344932 4.030676 4.595928 29 C 7.843683 3.614744 2.351605 4.944338 5.068684 30 C 6.923996 2.342245 3.608238 4.795961 4.646734 31 C 5.600119 1.354588 4.065381 3.685129 3.637630 32 H 8.070102 6.888210 6.621395 4.774572 3.125410 33 H 6.765087 3.343003 4.898831 4.261177 2.133155 34 H 4.126508 4.781592 5.735868 0.974298 3.239610 35 H 2.848957 2.275557 6.230879 3.357489 4.114655 36 H 2.453859 7.229545 10.618047 6.047606 6.865306 37 H 4.432324 8.684071 11.342851 6.555476 7.251487 38 H 6.777279 10.756420 12.649422 7.951731 8.741199 39 H 7.114976 9.724634 9.753387 5.779956 7.444554 40 H 4.914978 7.361314 7.988973 3.627317 5.630587 41 H 6.571642 4.511182 2.587060 2.247890 3.718987 42 H 8.877856 4.500868 2.596597 5.987774 6.030568 43 H 7.363393 2.555111 4.506560 5.765375 5.380145 44 H 4.130678 2.333204 6.146711 3.360589 2.075333 45 H 3.542124 3.867968 6.737250 2.709223 2.045971 46 H 4.208251 4.652189 5.517064 2.616184 5.170294 47 H 3.467199 4.384536 6.609572 3.938549 5.954735 48 H 4.613231 3.474603 4.914541 3.348393 5.237535 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.473806 6.432526 0.000000 9 N 9.129645 11.228529 7.624241 0.000000 10 C 1.320057 1.359437 5.760308 9.918634 0.000000 11 C 2.203378 1.321552 5.650248 11.284408 2.088271 12 C 2.438345 3.602059 3.345547 9.962160 3.475123 13 C 3.300383 4.376146 2.955524 9.967105 4.273077 14 C 4.630588 5.868249 2.474286 10.036507 5.726890 15 C 5.748324 6.878850 3.182246 10.375158 6.761256 16 C 4.757501 6.437091 1.302972 8.885005 6.016377 17 C 6.084590 8.072082 2.305149 7.760263 7.402656 18 C 5.281716 7.385383 1.379654 6.862021 6.588856 19 C 8.207490 10.362203 6.481997 1.159867 9.081548 20 C 5.646458 7.873881 2.463311 5.387434 6.877495 21 C 6.531549 8.782452 3.726324 4.831209 7.724656 22 C 7.238899 9.494353 4.871019 3.508713 8.326378 23 C 7.162794 9.378513 5.079499 2.595292 8.156005 24 C 6.363163 8.530671 4.247536 3.509227 7.354141 25 C 5.553947 7.739400 2.868482 4.831982 6.674498 26 C 3.992524 4.275680 4.420487 11.307897 4.589232 27 C 4.332363 4.331934 5.187280 11.481449 4.664510 28 C 5.393987 4.861257 6.538340 12.795896 5.475116 29 C 6.087856 5.318289 7.208741 13.881029 6.152442 30 C 5.851858 5.268655 6.681866 13.746999 6.095312 31 C 4.872668 4.765904 5.351212 12.525723 5.362376 32 H 2.099308 2.151381 6.394415 9.639212 1.080844 33 H 3.231543 2.148777 6.124184 12.220586 3.147856 34 H 3.267394 5.017082 1.925651 8.129012 4.390490 35 H 5.106428 6.100812 3.316515 10.930664 6.141592 36 H 6.956400 8.969907 3.347932 7.718684 8.263597 37 H 6.897054 9.102025 4.065811 5.634876 8.115276 38 H 8.057407 10.296590 5.827830 3.491386 9.114905 39 H 6.624140 8.678971 4.887649 3.492247 7.493133 40 H 5.166045 7.236902 2.525513 5.645482 6.257153 41 H 4.125294 4.412097 4.937480 10.680380 4.472061 42 H 7.023847 6.024979 8.283444 14.883490 6.960034 43 H 6.650952 5.945753 7.440698 14.656801 6.868704 44 H 3.262792 3.968658 4.036838 10.874978 4.124961 45 H 2.522777 4.196161 2.737551 9.113350 3.756320 46 H 5.645223 6.910513 3.002115 9.651435 6.643350 47 H 6.656339 7.875525 3.486542 10.576407 7.732387 48 H 6.074481 6.861030 4.184762 11.331394 6.938667 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346217 1.553542 0.000000 14 C 4.760536 2.549236 1.563823 0.000000 15 C 5.839266 3.921315 2.560286 1.535520 0.000000 16 C 5.443099 2.968044 2.521184 1.506482 2.487511 17 C 7.220823 4.774903 4.810155 3.917135 4.683937 18 C 6.668504 4.355270 4.256123 3.668863 4.359633 19 C 10.330437 8.891711 8.888651 8.909269 9.277087 20 C 7.372685 5.318719 5.261050 4.931352 5.495070 21 C 8.341168 6.338568 6.491717 6.137490 6.787072 22 C 9.212055 7.410120 7.553734 7.333953 7.902521 23 C 9.215651 7.603496 7.587422 7.528018 7.942525 24 C 8.348729 6.779837 6.569490 6.589136 6.879244 25 C 7.384543 5.594692 5.321977 5.229775 5.568143 26 C 3.218354 2.512401 1.526215 2.538100 3.003498 27 C 3.606168 3.567786 2.533176 3.629273 3.682339 28 C 4.237631 4.702538 3.806454 4.778963 4.684962 29 C 4.539503 5.064388 4.351040 5.133815 5.126101 30 C 4.232013 4.383392 3.849067 4.427619 4.658757 31 C 3.575069 3.107845 2.562983 3.125095 3.624993 32 H 3.131933 4.461786 5.200803 6.636466 7.615757 33 H 1.080479 2.854824 3.539266 4.812963 5.838402 34 H 4.375775 2.655568 1.924515 2.487679 3.075397 35 H 4.872476 2.749975 2.166465 1.092106 2.154482 36 H 8.144738 5.732893 5.869174 4.953805 5.683850 37 H 8.579211 6.487906 6.780988 6.303448 7.067030 38 H 10.039648 8.262401 8.510098 8.263322 8.882910 39 H 8.602451 7.243107 6.914212 7.064383 7.216314 40 H 6.852284 5.129325 4.619147 4.608369 4.789488 41 H 3.913586 3.807944 2.725468 3.871186 3.833189 42 H 5.362973 6.108968 5.433895 6.185460 6.093953 43 H 4.886611 5.066459 4.698349 5.102194 5.371770 44 H 2.733430 1.090364 2.190363 2.807782 4.226736 45 H 3.308981 1.090311 2.180501 2.761975 4.198743 46 H 6.023810 4.220594 2.781861 2.169538 1.092037 47 H 6.795330 4.715331 3.510894 2.171504 1.092345 48 H 5.800509 4.242364 2.824899 2.173993 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431284 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734859 6.613640 5.702158 0.000000 20 C 3.596570 2.537510 1.474671 4.227567 0.000000 21 C 4.716918 3.034769 2.503540 3.719571 1.400257 22 C 5.972902 4.411625 3.775453 2.453546 2.420881 23 C 6.316421 5.202702 4.266740 1.435425 2.792143 24 C 5.538497 4.939361 3.764804 2.453766 2.421023 25 C 4.155890 3.756642 2.486858 3.720074 1.399874 26 C 3.866629 6.243108 5.748497 10.258654 6.749489 27 C 4.882184 7.240842 6.554866 10.498071 7.363927 28 C 6.137856 8.534720 7.908907 11.833894 8.745444 29 C 6.585743 8.991424 8.551298 12.879497 9.539173 30 C 5.874205 8.214189 7.955337 12.693921 9.079874 31 C 4.527813 6.848370 6.598231 11.451228 7.747304 32 H 6.812602 8.022222 7.119979 8.897390 7.200092 33 H 5.697687 7.608864 7.193485 11.235395 8.049975 34 H 2.452534 4.194806 3.175058 7.071866 3.771994 35 H 2.120065 4.267363 4.329144 9.790001 5.699095 36 H 3.489681 1.079780 2.208793 6.611418 2.940092 37 H 4.822876 2.753565 2.729230 4.584729 2.161152 38 H 6.859484 5.077103 4.648590 2.675411 3.403667 39 H 6.179943 5.875693 4.633382 2.675753 3.403990 40 H 3.778716 4.023043 2.686536 4.593561 2.150959 41 H 4.904087 7.143383 6.283365 9.740100 6.905356 42 H 7.650928 10.059232 9.629137 13.898133 10.611067 43 H 6.517818 8.773312 8.654906 13.585724 9.854522 44 H 3.356198 5.095589 4.951190 9.787894 6.059453 45 H 2.579576 3.930979 3.509139 8.029937 4.423441 46 H 2.771799 4.805695 4.202309 8.590436 5.102775 47 H 2.697401 4.501006 4.416688 9.468507 5.611684 48 H 3.440356 5.716447 5.412456 10.249616 6.538440 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407628 1.399696 0.000000 24 C 2.789273 2.426747 1.399153 0.000000 25 C 2.414421 2.789180 2.407556 1.386118 0.000000 26 C 8.005789 9.042329 8.997939 7.904649 6.702503 27 C 8.678765 9.580989 9.337460 8.131666 7.056541 28 C 10.061964 10.964284 10.697958 9.472011 8.421310 29 C 10.818245 11.820254 11.680791 10.510299 9.378094 30 C 10.293768 11.396331 11.419464 10.343072 9.121229 31 C 8.937294 10.064302 10.147630 9.121882 7.867625 32 H 7.958465 8.392174 8.116369 7.367406 6.879037 33 H 9.046986 10.005447 10.067991 9.183424 8.135915 34 H 5.091426 5.978141 5.818138 4.709093 3.526621 35 H 6.793392 8.061471 8.385691 7.534675 6.162438 36 H 2.942658 4.262009 5.272422 5.281552 4.281342 37 H 1.084394 2.133391 3.385681 3.873433 3.402006 38 H 2.146831 1.083860 2.157610 3.408531 3.873015 39 H 3.873247 3.408638 2.157050 1.083981 2.147632 40 H 3.395719 3.872733 3.390735 2.142427 1.083570 41 H 8.238876 9.026170 8.650706 7.392170 6.418888 42 H 11.896243 12.887102 12.719628 11.529487 10.419214 43 H 11.021426 12.176162 12.282644 11.252582 9.997996 44 H 6.996756 8.149101 8.469453 7.717585 6.493432 45 H 5.341730 6.429149 6.724675 6.024350 4.851646 46 H 6.461517 7.448678 7.319052 6.159405 4.927913 47 H 6.817011 7.974609 8.117506 7.145045 5.828657 48 H 7.844071 8.946210 8.938027 7.824642 6.542562 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405786 1.385304 0.000000 29 C 2.825226 2.428912 1.384944 0.000000 30 C 2.443024 2.785967 2.380714 1.390394 0.000000 31 C 1.394885 2.378964 2.720486 2.394074 1.384313 32 H 5.559236 5.492037 6.269219 7.036553 7.090150 33 H 3.050326 3.544642 3.919403 3.900454 3.446006 34 H 3.196740 3.609180 4.993514 5.876990 5.634895 35 H 2.758499 4.040211 4.998742 5.055811 4.099566 36 H 7.296763 8.316038 9.604887 10.031233 9.209524 37 H 8.304522 9.118216 10.487047 11.128958 10.480149 38 H 10.013657 10.597133 11.981310 12.807156 12.337514 39 H 8.131685 8.174256 9.461534 10.592616 10.567018 40 H 5.898103 6.137347 7.480375 8.486044 8.320192 41 H 2.146050 1.081635 2.145987 3.402903 3.867495 42 H 3.908205 3.404896 2.147713 1.083161 2.162213 43 H 3.410129 3.868859 3.377246 2.162195 1.083384 44 H 2.752796 3.993077 4.928643 4.987917 4.059199 45 H 3.461344 4.469098 5.690016 6.121646 5.431004 46 H 3.332397 3.678438 4.770636 5.476051 5.248197 47 H 4.010152 4.743016 5.666715 5.989883 5.425402 48 H 2.668761 3.205949 3.956686 4.270860 3.875468 31 32 33 34 35 31 C 0.000000 32 H 6.399146 0.000000 33 H 2.983770 4.162754 0.000000 34 H 4.434717 5.026300 4.940767 0.000000 35 H 2.823925 7.125580 4.717578 3.490596 0.000000 36 H 7.846045 8.836393 8.537602 5.235055 5.212434 37 H 9.101501 8.416246 9.218486 5.621904 6.806315 38 H 10.990841 9.138712 10.837099 6.998866 8.928230 39 H 9.422313 7.415249 9.463780 4.995803 8.072155 40 H 7.124612 6.525989 7.563892 2.752134 5.623869 41 H 3.367029 5.154187 4.127893 3.169662 4.522694 42 H 3.386794 7.794874 4.662431 6.930415 6.063087 43 H 2.135606 7.882675 3.961450 6.556452 4.572264 44 H 2.821786 5.161068 2.695763 3.633803 2.562455 45 H 4.113873 4.605668 3.796519 2.540020 3.070366 46 H 4.258896 7.390022 6.180693 2.647465 3.061408 47 H 4.432596 8.586576 6.758217 3.888537 2.512427 48 H 3.076657 7.833165 5.640999 3.742559 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726903 2.457346 0.000000 39 H 6.291905 4.957373 4.303533 0.000000 40 H 4.747527 4.298139 4.956576 2.472081 0.000000 41 H 8.219117 8.789830 10.064624 7.332274 5.454995 42 H 11.095160 12.212028 13.878512 11.571030 9.507458 43 H 9.719607 11.124118 13.085584 11.528915 9.238471 44 H 5.985669 7.000149 8.945282 8.242305 6.075956 45 H 4.836482 5.447449 7.241144 6.598912 4.561424 46 H 5.816550 6.899003 8.475604 6.380661 4.040582 47 H 5.392971 7.007403 8.908409 7.556056 5.157853 48 H 6.714264 8.125795 9.936701 8.085660 5.700139 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950472 2.518456 0.000000 44 H 4.475914 5.984869 4.538973 0.000000 45 H 4.538474 7.176812 6.087582 1.771931 0.000000 46 H 3.518070 6.435913 6.082609 4.762067 4.411440 47 H 4.911904 6.909319 6.005801 4.906689 4.853083 48 H 3.563987 5.172077 4.573620 4.424049 4.756327 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774657 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319014 0.0729734 0.0655485 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4834129654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4409563952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000060 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -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 5.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3645 3539. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003392 0.000002746 0.000000197 2 9 -0.000000662 0.000001479 -0.000000811 3 9 -0.000001716 -0.000001194 -0.000001024 4 8 -0.000001962 0.000001189 -0.000003360 5 7 0.000006980 0.000005228 -0.000000233 6 7 0.000000840 -0.000002800 -0.000000176 7 7 -0.000000525 -0.000003877 -0.000000503 8 7 -0.000006399 0.000001606 0.000002688 9 7 0.000001111 -0.000004718 -0.000001228 10 6 0.000007377 -0.000001256 0.000001945 11 6 -0.000002355 0.000001188 -0.000003073 12 6 -0.000002267 0.000002056 0.000004242 13 6 0.000000567 0.000000458 -0.000006486 14 6 -0.000002821 -0.000000049 -0.000000604 15 6 -0.000000834 0.000002144 0.000000137 16 6 -0.000001633 -0.000001170 0.000000498 17 6 0.000000031 -0.000000453 0.000002553 18 6 0.000002318 0.000001204 -0.000002551 19 6 -0.000001211 0.000000230 -0.000001579 20 6 0.000000036 0.000000042 0.000000321 21 6 -0.000001307 -0.000000872 -0.000000075 22 6 -0.000000495 -0.000002774 0.000001394 23 6 0.000001523 -0.000002914 -0.000002316 24 6 -0.000001217 -0.000002578 -0.000002367 25 6 -0.000000198 -0.000000686 -0.000000666 26 6 0.000000972 0.000002394 0.000000685 27 6 -0.000002421 0.000000242 -0.000000471 28 6 -0.000001086 0.000000271 0.000000806 29 6 0.000000065 0.000000237 -0.000000186 30 6 -0.000001106 0.000002522 0.000000930 31 6 0.000000897 -0.000000853 0.000001375 32 1 0.000001407 -0.000001822 -0.000000869 33 1 0.000003100 -0.000001304 0.000001976 34 1 0.000003445 -0.000003320 0.000003242 35 1 0.000000244 0.000000963 0.000002263 36 1 -0.000000078 0.000001535 0.000001959 37 1 0.000001586 0.000000710 0.000000264 38 1 0.000000923 -0.000000007 -0.000000507 39 1 -0.000000882 -0.000001769 -0.000002106 40 1 -0.000001042 -0.000001014 0.000000200 41 1 -0.000001071 -0.000001056 -0.000000906 42 1 -0.000001434 0.000000787 0.000000236 43 1 0.000000127 0.000002277 0.000000507 44 1 0.000002513 -0.000000926 0.000001671 45 1 0.000001670 0.000001459 0.000000670 46 1 -0.000002656 0.000000401 -0.000000495 47 1 -0.000001791 0.000002460 0.000000747 48 1 -0.000001953 0.000001583 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007377 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008447 RMS 0.000001440 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 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= 1.32D-09 DEPred=-1.84D-11 R=-7.16D+01 Trust test=-7.16D+01 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00215 0.00358 0.00398 0.00613 Eigenvalues --- 0.00698 0.00927 0.01052 0.01218 0.01370 Eigenvalues --- 0.01461 0.01708 0.01814 0.01853 0.01924 Eigenvalues --- 0.01991 0.02041 0.02091 0.02112 0.02157 Eigenvalues --- 0.02191 0.02216 0.02246 0.02305 0.02334 Eigenvalues --- 0.02470 0.02539 0.02614 0.02678 0.02816 Eigenvalues --- 0.03009 0.03515 0.03774 0.04293 0.04521 Eigenvalues --- 0.04823 0.05126 0.05250 0.05403 0.05555 Eigenvalues --- 0.05599 0.05789 0.06134 0.06769 0.07111 Eigenvalues --- 0.07970 0.08356 0.08617 0.09429 0.11000 Eigenvalues --- 0.11586 0.12471 0.12875 0.13559 0.13832 Eigenvalues --- 0.14210 0.14398 0.14713 0.15110 0.15414 Eigenvalues --- 0.15570 0.15739 0.15881 0.15998 0.17051 Eigenvalues --- 0.17376 0.17596 0.18816 0.19290 0.19568 Eigenvalues --- 0.20265 0.20916 0.21066 0.21633 0.22043 Eigenvalues --- 0.22386 0.22520 0.22751 0.22988 0.23583 Eigenvalues --- 0.24110 0.24294 0.25748 0.26387 0.26870 Eigenvalues --- 0.27342 0.27956 0.29038 0.29900 0.30000 Eigenvalues --- 0.30897 0.32168 0.32248 0.33284 0.33584 Eigenvalues --- 0.33846 0.34293 0.34348 0.34810 0.35057 Eigenvalues --- 0.35289 0.35383 0.35422 0.35539 0.35633 Eigenvalues --- 0.35728 0.35880 0.36170 0.36239 0.37047 Eigenvalues --- 0.37439 0.38190 0.38348 0.39443 0.40366 Eigenvalues --- 0.41215 0.41689 0.42508 0.42898 0.43605 Eigenvalues --- 0.44967 0.45337 0.46066 0.46462 0.46824 Eigenvalues --- 0.48099 0.48667 0.49087 0.49099 0.50076 Eigenvalues --- 0.50377 0.51190 0.52496 0.52716 0.59743 Eigenvalues --- 0.60156 0.64609 1.25942 Eigenvalue 1 is 4.89D-07 Eigenvector: D67 D68 D65 D66 D63 1 -0.26854 -0.26696 -0.25792 -0.25634 -0.25432 D64 D76 D74 D75 D73 1 -0.25274 -0.22710 -0.20264 -0.20037 -0.17591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-9.20728757D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00679 0.37477 0.45651 0.07964 0.08230 Iteration 1 RMS(Cart)= 0.00008216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73574 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93577 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00001 0.00001 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00000 0.00001 1.56334 A2 1.86050 0.00001 0.00003 0.00000 0.00003 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00891 0.00000 -0.00001 0.00000 -0.00001 2.00890 A10 2.12277 0.00000 0.00001 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 -0.00001 0.00000 -0.00001 1.86036 A18 1.93138 0.00000 -0.00001 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 -0.00001 0.00000 -0.00001 1.86967 A24 1.91499 0.00000 -0.00001 0.00000 0.00000 1.91498 A25 1.90809 0.00000 0.00002 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88997 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 -0.00001 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15184 0.00000 0.00001 0.00000 0.00001 2.15185 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24731 0.00000 0.00001 0.00000 0.00001 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 -0.00001 0.00000 -0.00001 2.09926 A67 2.13974 0.00000 0.00001 0.00000 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00000 0.00000 0.00001 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 -0.00001 0.00000 -0.00001 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00001 0.00000 0.00001 2.08375 A82 2.05171 0.00000 -0.00001 0.00000 -0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00001 0.00000 0.00001 3.14153 A85 3.14184 0.00000 0.00002 0.00000 0.00002 3.14186 D1 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00027 D2 3.12759 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00805 0.00000 0.00001 0.00000 0.00001 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26513 0.00000 -0.00003 0.00000 -0.00002 1.26510 D6 -0.84826 0.00000 -0.00002 0.00000 -0.00002 -0.84828 D7 -2.94934 0.00000 -0.00001 0.00000 -0.00001 -2.94935 D8 0.00505 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00001 0.00000 0.00001 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14006 D12 -3.08135 0.00000 -0.00001 0.00000 -0.00001 -3.08136 D13 0.06783 0.00000 -0.00002 0.00000 -0.00002 0.06781 D14 -1.58216 0.00000 -0.00004 -0.00001 -0.00005 -1.58220 D15 2.55941 0.00000 -0.00004 -0.00001 -0.00004 2.55937 D16 0.51574 0.00000 -0.00003 -0.00001 -0.00004 0.51570 D17 1.48651 0.00000 -0.00003 -0.00001 -0.00004 1.48647 D18 -0.65511 0.00000 -0.00003 -0.00001 -0.00003 -0.65514 D19 -2.69878 0.00000 -0.00002 -0.00001 -0.00003 -2.69881 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00085 0.00000 0.00001 0.00000 0.00001 -0.00084 D23 -3.13534 0.00000 0.00002 0.00000 0.00002 -3.13532 D24 0.00410 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.13775 0.00000 0.00001 0.00000 0.00000 3.13775 D26 -0.00855 0.00000 0.00001 0.00000 0.00001 -0.00854 D27 -3.13581 0.00000 0.00000 0.00000 -0.00001 -3.13582 D28 0.01517 0.00000 -0.00001 0.00000 -0.00001 0.01516 D29 -3.13627 0.00000 -0.00001 0.00000 -0.00001 -3.13628 D30 0.95307 0.00000 0.00006 0.00000 0.00006 0.95313 D31 3.07517 0.00000 0.00006 0.00000 0.00006 3.07523 D32 -1.09170 0.00000 0.00006 0.00000 0.00006 -1.09164 D33 3.07708 0.00000 0.00006 0.00000 0.00006 3.07715 D34 -1.08400 0.00000 0.00006 0.00000 0.00006 -1.08394 D35 1.03231 0.00000 0.00007 0.00000 0.00006 1.03238 D36 -1.11095 0.00000 0.00006 0.00000 0.00006 -1.11090 D37 1.01114 0.00000 0.00006 0.00000 0.00006 1.01120 D38 3.12746 0.00000 0.00006 0.00000 0.00006 3.12752 D39 -1.04247 0.00000 -0.00002 0.00000 -0.00002 -1.04249 D40 1.08930 0.00000 0.00000 0.00000 0.00000 1.08930 D41 -3.13074 0.00000 -0.00001 0.00000 -0.00001 -3.13075 D42 3.12821 0.00000 -0.00002 0.00000 -0.00002 3.12819 D43 -1.02320 0.00000 0.00000 0.00000 0.00000 -1.02320 D44 1.03994 0.00000 -0.00001 0.00000 -0.00001 1.03993 D45 1.02364 0.00000 -0.00003 0.00000 -0.00003 1.02361 D46 -3.12777 0.00000 -0.00001 0.00000 -0.00001 -3.12778 D47 -1.06462 0.00000 -0.00002 0.00000 -0.00002 -1.06465 D48 -0.02874 0.00000 0.00003 0.00000 0.00002 -0.02872 D49 -3.13844 0.00000 -0.00002 0.00000 -0.00002 -3.13846 D50 2.04348 0.00000 0.00003 0.00000 0.00003 2.04351 D51 -1.06622 0.00000 -0.00002 0.00000 -0.00002 -1.06624 D52 -2.13102 0.00000 0.00003 0.00000 0.00003 -2.13100 D53 1.04246 0.00000 -0.00002 0.00000 -0.00002 1.04244 D54 1.00709 0.00000 0.00003 0.00000 0.00003 1.00712 D55 3.10354 0.00000 0.00003 0.00000 0.00003 3.10357 D56 -1.08917 0.00000 0.00002 0.00000 0.00002 -1.08915 D57 -1.13148 0.00000 0.00001 0.00000 0.00001 -1.13147 D58 0.96497 0.00000 0.00001 0.00000 0.00001 0.96498 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08507 0.00000 0.00002 0.00000 0.00002 3.08509 D61 -1.10167 0.00000 0.00003 0.00000 0.00002 -1.10165 D62 0.98880 0.00000 0.00002 0.00000 0.00002 0.98882 D63 2.36972 0.00000 -0.00003 0.00000 -0.00003 2.36969 D64 -0.78751 0.00000 -0.00001 0.00000 -0.00001 -0.78752 D65 -1.76451 0.00000 -0.00002 0.00000 -0.00002 -1.76453 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30969 0.00000 -0.00002 0.00000 -0.00003 0.30966 D68 -2.84755 0.00000 0.00000 0.00000 -0.00001 -2.84755 D69 -0.01465 0.00000 -0.00001 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10447 0.00000 0.00001 0.00000 0.00001 3.10447 D72 -0.02644 0.00000 0.00002 0.00000 0.00001 -0.02643 D73 2.83193 0.00000 0.00001 0.00000 0.00001 2.83194 D74 -0.30743 0.00000 0.00001 0.00001 0.00001 -0.30742 D75 -0.32084 0.00000 0.00000 0.00001 0.00001 -0.32083 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82299 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02745 0.00000 -0.00002 0.00000 -0.00002 -0.02747 D79 -0.01119 0.00000 0.00001 0.00000 0.00001 -0.01118 D80 3.11192 0.00000 -0.00002 0.00000 -0.00002 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13925 0.00000 -0.00003 0.00000 -0.00003 3.13922 D87 -3.11608 0.00000 0.00002 0.00000 0.00002 -3.11605 D88 0.01589 0.00000 -0.00001 0.00000 -0.00001 0.01588 D89 3.13796 0.00000 -0.00002 0.00000 -0.00002 3.13794 D90 0.00038 0.00000 -0.00001 0.00000 -0.00001 0.00037 D91 0.00597 0.00000 0.00001 0.00000 0.00001 0.00599 D92 -3.13160 0.00000 0.00002 0.00000 0.00002 -3.13158 D93 -3.14157 0.00000 0.00002 0.00000 0.00002 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00400 0.00000 0.00001 0.00000 0.00001 -0.00399 D96 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 -0.00001 0.00000 -0.00001 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D100 0.00335 0.00000 0.00001 0.00000 0.00001 0.00336 D101 -3.10966 0.00000 -0.00003 0.00000 -0.00003 -3.10968 D102 0.02726 0.00000 -0.00002 0.00000 -0.00002 0.02725 D103 0.00175 0.00000 0.00002 0.00000 0.00002 0.00177 D104 3.13867 0.00000 0.00003 0.00000 0.00003 3.13870 D105 -0.02211 0.00000 0.00001 0.00000 0.00001 -0.02210 D106 3.10875 0.00000 0.00002 0.00000 0.00001 3.10876 D107 -3.13276 0.00000 -0.00004 0.00000 -0.00004 -3.13280 D108 -0.00190 0.00000 -0.00003 0.00000 -0.00003 -0.00194 D109 3.13913 0.00000 0.00002 0.00000 0.00002 3.13915 D110 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14039 0.00000 -0.00002 0.00000 -0.00002 -3.14041 D114 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 -0.00002 0.00000 -0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13172 0.00000 0.00003 0.00000 0.00003 3.13175 D122 0.00068 0.00000 0.00003 0.00000 0.00003 0.00070 D123 -0.00876 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13980 0.00000 0.00001 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000561 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.194754D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927847 6.677458 2 9 0 -2.006630 10.812455 2.835602 3 9 0 2.412501 9.468877 0.000279 4 8 0 1.072991 8.393392 4.471686 5 7 0 1.117141 11.170053 5.084226 6 7 0 2.152193 10.906937 5.913883 7 7 0 2.698837 12.551840 4.461751 8 7 0 -0.511451 7.358170 6.486302 9 7 0 3.789859 4.281575 11.978334 10 6 0 3.071497 11.760093 5.502104 11 6 0 1.463192 12.146034 4.227227 12 6 0 -0.104855 10.396225 5.145463 13 6 0 -0.064428 9.169051 4.193659 14 6 0 -1.365221 8.319595 4.372331 15 6 0 -1.373928 7.104416 3.433674 16 6 0 -1.499468 7.859423 5.800517 17 6 0 -2.209286 7.235684 8.040670 18 6 0 -0.890995 7.007040 7.765399 19 6 0 2.997840 4.743934 11.268248 20 6 0 0.109624 6.428800 8.681402 21 6 0 -0.108413 6.398258 10.064243 22 6 0 0.832819 5.843354 10.916332 23 6 0 2.017465 5.315884 10.389509 24 6 0 2.251193 5.348618 9.010404 25 6 0 1.300492 5.902351 8.167274 26 6 0 0.062705 9.652300 2.751561 27 6 0 1.188245 9.325192 1.997436 28 6 0 1.313648 9.799296 0.701842 29 6 0 0.353463 10.599917 0.105922 30 6 0 -0.775094 10.932396 0.846877 31 6 0 -0.898897 10.457700 2.141351 32 1 0 4.042816 11.817538 5.972699 33 1 0 0.793171 12.525542 3.469287 34 1 0 0.904151 7.946044 5.320586 35 1 0 -2.219748 8.957271 4.136016 36 1 0 -2.757813 7.022091 8.945889 37 1 0 -1.011558 6.825379 10.485912 38 1 0 0.658240 5.825187 11.985886 39 1 0 3.169853 4.940064 8.605232 40 1 0 1.475262 5.923985 7.098111 41 1 0 1.961440 8.705063 2.430500 42 1 0 0.486032 10.953351 -0.909335 43 1 0 -1.558323 11.555707 0.432441 44 1 0 -0.946314 11.045123 4.900993 45 1 0 -0.210026 10.061577 6.177804 46 1 0 -0.494879 6.482317 3.614809 47 1 0 -2.270644 6.503223 3.600058 48 1 0 -1.365156 7.426840 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904444 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649054 4.244137 4.790035 0.000000 5 N 5.472001 3.865506 5.515294 2.843765 0.000000 6 N 5.994172 5.174992 6.091509 3.092332 1.352365 7 N 7.660721 5.273636 5.430596 4.464993 2.190565 8 N 2.553176 5.243592 7.421123 2.764203 4.375909 9 N 9.348824 12.642833 13.125510 8.979876 10.105606 10 C 7.269428 5.813400 5.996167 4.048514 2.083813 11 C 6.607085 3.969221 5.092685 3.780785 1.344150 12 C 4.096432 3.020837 5.802583 2.419222 1.447700 13 C 4.035573 2.883964 4.879498 1.404517 2.488619 14 C 2.848938 2.997882 5.891254 2.441351 3.846300 15 C 3.717698 3.808879 5.631689 2.954038 5.045706 16 C 1.733226 4.215250 7.178900 2.944224 4.280185 17 C 1.717993 6.318789 9.539179 4.985105 5.940112 18 C 2.539594 6.326826 8.790382 4.077715 5.343405 19 C 8.191563 11.531747 12.232531 7.950902 9.114502 20 C 3.986055 7.607124 9.481941 4.744408 6.036078 21 C 4.704282 8.679955 10.819754 6.054169 7.005182 22 C 6.078597 9.902153 11.610341 6.934972 7.903671 23 C 6.760585 10.171880 11.195512 6.736744 7.951597 24 C 6.292508 9.279589 9.908830 5.590955 7.112669 25 C 4.975487 7.966989 8.980895 4.462557 6.106348 26 C 5.265281 2.373851 3.622808 2.358889 2.976027 27 C 6.429404 3.622389 2.346930 2.646403 3.596782 28 C 7.599786 4.074760 1.344933 4.030658 4.595964 29 C 7.843676 3.614742 2.351606 4.944326 5.068705 30 C 6.923994 2.342241 3.608237 4.795956 4.646737 31 C 5.600118 1.354588 4.065380 3.685128 3.637633 32 H 8.070180 6.888205 6.621475 4.774691 3.125411 33 H 6.765025 3.342919 4.898923 4.261193 2.133152 34 H 4.126561 4.781643 5.735835 0.974300 3.239671 35 H 2.848934 2.275567 6.230874 3.357493 4.114649 36 H 2.453863 7.229575 10.618043 6.047646 6.865370 37 H 4.432325 8.684135 11.342873 6.555527 7.251604 38 H 6.777276 10.756490 12.649453 7.951786 8.741344 39 H 7.114969 9.724690 9.753407 5.780010 7.444721 40 H 4.914972 7.361365 7.988986 3.627382 5.630737 41 H 6.571628 4.511185 2.587052 2.247870 3.719042 42 H 8.877846 4.500863 2.596602 5.987762 6.030591 43 H 7.363399 2.555109 4.506558 5.765375 5.380144 44 H 4.130592 2.333291 6.146803 3.360592 2.075338 45 H 3.542160 3.868064 6.737266 2.709209 2.045972 46 H 4.208269 4.652166 5.516994 2.616230 5.170363 47 H 3.467220 4.384470 6.609489 3.938574 5.954758 48 H 4.613240 3.474528 4.914456 3.348396 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473970 6.432648 0.000000 9 N 9.129893 11.228830 7.624246 0.000000 10 C 1.320060 1.359438 5.760476 9.918963 0.000000 11 C 2.203382 1.321551 5.650334 11.284624 2.088278 12 C 2.438352 3.602059 3.345586 9.962222 3.475132 13 C 3.300428 4.376159 2.955559 9.967152 4.273120 14 C 4.630650 5.868259 2.474294 10.036520 5.726943 15 C 5.748402 6.878865 3.182263 10.375179 6.761326 16 C 4.757606 6.437145 1.302971 8.885010 6.016477 17 C 6.084720 8.072165 2.305148 7.760264 7.402787 18 C 5.281884 7.385512 1.379651 6.862024 6.589034 19 C 8.207737 10.362490 6.482003 1.159868 9.081868 20 C 5.646677 7.874077 2.463316 5.387437 6.877740 21 C 6.531769 8.782661 3.726330 4.831212 7.724909 22 C 7.239138 9.494600 4.871026 3.508716 8.326665 23 C 7.163048 9.378787 5.079505 2.595292 8.156319 24 C 6.363424 8.530946 4.247540 3.509228 7.354460 25 C 5.554192 7.739637 2.868486 4.831981 6.674783 26 C 3.992537 4.275661 4.420517 11.307948 4.589238 27 C 4.332398 4.331974 5.187298 11.481498 4.664556 28 C 5.394015 4.861292 6.538353 12.795943 5.475151 29 C 6.087865 5.318273 7.208761 13.881081 6.152438 30 C 5.851855 5.268597 6.681894 13.747056 6.095284 31 C 4.872675 4.765854 5.351243 12.525781 5.362361 32 H 2.099312 2.151382 6.394614 9.639625 1.080842 33 H 3.231543 2.148776 6.124226 12.220761 3.147861 34 H 3.267491 5.017156 1.925724 8.129037 4.390594 35 H 5.106454 6.100779 3.316511 10.930666 6.141603 36 H 6.956526 8.969986 3.347934 7.718689 8.263727 37 H 6.897238 9.102193 4.065816 5.634880 8.115485 38 H 8.057624 10.296820 5.827833 3.491394 9.115171 39 H 6.624392 8.679253 4.887648 3.492253 7.493456 40 H 5.166279 7.237126 2.525514 5.645480 6.257424 41 H 4.125360 4.412191 4.937493 10.680426 4.472157 42 H 7.023855 6.024967 8.283462 14.883544 6.960029 43 H 6.650942 5.945674 7.440731 14.656865 6.868660 44 H 3.262788 3.968659 4.036822 10.875002 4.124963 45 H 2.522769 4.196157 2.737597 9.113378 3.756317 46 H 5.645351 6.910589 3.002143 9.651466 6.643481 47 H 6.656423 7.875533 3.486560 10.576433 7.732459 48 H 6.074522 6.861004 4.184776 11.331416 6.938696 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839254 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968064 2.521202 1.506484 2.487518 17 C 7.220871 4.774921 4.810178 3.917144 4.683958 18 C 6.668592 4.355302 4.256153 3.668869 4.359651 19 C 10.330644 8.891771 8.888698 8.909282 9.277110 20 C 7.372827 5.318770 5.261093 4.931364 5.495091 21 C 8.341320 6.338623 6.491763 6.137504 6.787093 22 C 9.212235 7.410181 7.553783 7.333968 7.902543 23 C 9.215850 7.603560 7.587472 7.528032 7.942546 24 C 8.348928 6.779902 6.569539 6.589148 6.879263 25 C 7.384715 5.594751 5.322025 5.229788 5.568164 26 C 3.218332 2.512422 1.526216 2.538104 3.003482 27 C 3.606205 3.567814 2.533173 3.629262 3.682303 28 C 4.237674 4.702578 3.806453 4.778948 4.684907 29 C 4.539507 5.064436 4.351045 5.133808 5.126044 30 C 4.231975 4.383440 3.849075 4.427619 4.658707 31 C 3.575026 3.107889 2.562991 3.125096 3.624951 32 H 3.131939 4.461796 5.200858 6.636539 7.615857 33 H 1.080476 2.854821 3.539240 4.812913 5.838338 34 H 4.375829 2.655588 1.924541 2.487725 3.075454 35 H 4.872430 2.749972 2.166467 1.092105 2.154476 36 H 8.144781 5.732906 5.869196 4.953813 5.683875 37 H 8.579330 6.487946 6.781026 6.303462 7.067054 38 H 10.039813 8.262450 8.510140 8.263333 8.882931 39 H 8.602652 7.243163 6.914252 7.064387 7.216327 40 H 6.852445 5.129379 4.619192 4.608379 4.789509 41 H 3.913663 3.807969 2.725464 3.871171 3.833159 42 H 5.362984 6.109019 5.433901 6.185451 6.093889 43 H 4.886557 5.066512 4.698362 5.102200 5.371721 44 H 2.733438 1.090362 2.190364 2.807752 4.226708 45 H 3.308983 1.090311 2.180513 2.762012 4.198777 46 H 6.023851 4.220627 2.781886 2.169544 1.092036 47 H 6.795306 4.715334 3.510895 2.171498 1.092344 48 H 5.800462 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316427 5.202701 4.266743 1.435425 2.792145 24 C 5.538499 4.939360 3.764804 2.453769 2.421024 25 C 4.155893 3.756640 2.486857 3.720075 1.399873 26 C 3.866642 6.243127 5.748523 10.258705 6.749530 27 C 4.882182 7.240852 6.554881 10.498119 7.363960 28 C 6.137851 8.534727 7.908918 11.833939 8.745473 29 C 6.585747 8.991438 8.551317 12.879548 9.539209 30 C 5.874217 8.214210 7.955363 12.693977 9.079916 31 C 4.527828 6.848392 6.598260 11.451285 7.747349 32 H 6.812725 8.022385 7.120193 8.897791 7.200386 33 H 5.697673 7.608868 7.193529 11.235558 8.050070 34 H 2.452594 4.194872 3.175120 7.071896 3.772053 35 H 2.120056 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208799 6.611421 2.940092 37 H 4.822886 2.753564 2.729236 4.584728 2.161153 38 H 6.859490 5.077099 4.648593 2.675413 3.403666 39 H 6.179938 5.875690 4.633379 2.675763 3.403989 40 H 3.778715 4.023041 2.686532 4.593561 2.150956 41 H 4.904080 7.143391 6.283376 9.740147 6.905387 42 H 7.650929 10.059243 9.629153 13.898185 10.611101 43 H 6.517838 8.773340 8.654939 13.585786 9.854571 44 H 3.356159 5.095537 4.951161 9.787914 6.059450 45 H 2.579629 3.931028 3.509184 8.029966 4.423488 46 H 2.771812 4.805725 4.202338 8.590470 5.102808 47 H 2.697409 4.501033 4.416711 9.468535 5.611708 48 H 3.440360 5.716465 5.412471 10.249640 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005834 9.042379 8.997990 7.904700 6.702550 27 C 8.678804 9.581035 9.337507 8.131711 7.056581 28 C 10.062001 10.964328 10.698001 9.472050 8.421344 29 C 10.818291 11.820305 11.680841 10.510343 9.378133 30 C 10.293819 11.396388 11.419519 10.343122 9.121273 31 C 8.937346 10.064359 10.147687 9.121934 7.867672 32 H 7.958770 8.392524 8.116758 7.367801 6.879385 33 H 9.047093 10.005582 10.068144 9.183575 8.136038 34 H 5.091483 5.978190 5.818177 4.709130 3.526669 35 H 6.793391 8.061472 8.385693 7.534677 6.162440 36 H 2.942653 4.262007 5.272424 5.281554 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238912 9.026212 8.650751 7.392214 6.418927 42 H 11.896287 12.887153 12.719677 11.529530 10.419250 43 H 11.021485 12.176227 12.282705 11.252636 9.998045 44 H 6.996755 8.149111 8.469473 7.717609 6.493445 45 H 5.341783 6.429197 6.724714 6.024385 4.851682 46 H 6.461549 7.448711 7.319084 6.159435 4.927946 47 H 6.817034 7.974633 8.117530 7.145066 5.828681 48 H 7.844091 8.946231 8.938048 7.824662 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559251 5.492093 6.269258 7.036547 7.090119 33 H 3.050284 3.544668 3.919447 3.900462 3.445955 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758508 4.040211 4.998744 5.055823 4.099583 36 H 7.296781 8.316048 9.604894 10.031246 9.209542 37 H 8.304560 9.118247 10.487078 11.128999 10.480196 38 H 10.013701 10.597173 11.981350 12.807204 12.337567 39 H 8.131728 8.174294 9.461565 10.592651 10.567059 40 H 5.898147 6.137383 7.480402 8.486075 8.320229 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752841 3.993138 4.928731 4.988019 4.059296 45 H 3.461362 4.469106 5.690038 6.121689 5.431060 46 H 3.332399 3.678415 4.770587 5.476002 5.248158 47 H 4.010130 4.742975 5.666648 5.989809 5.425333 48 H 2.668728 3.205898 3.956611 4.270779 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399134 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026424 4.940792 0.000000 35 H 2.823938 7.125604 4.717495 3.490635 0.000000 36 H 7.846064 8.836556 8.537601 5.235121 5.212420 37 H 9.101547 8.416498 9.218564 5.621959 6.806311 38 H 10.990893 9.139039 10.837223 6.998909 8.928226 39 H 9.422356 7.415655 9.463933 4.995820 8.072152 40 H 7.124652 6.526320 7.564004 2.752178 5.623871 41 H 3.367027 5.154299 4.127952 3.169633 4.522690 42 H 3.386795 7.794865 4.662451 6.930414 6.063097 43 H 2.135611 7.882625 3.961381 6.556478 4.572288 44 H 2.821868 5.161065 2.695779 3.633810 2.562412 45 H 4.113929 4.605663 3.796523 2.540019 3.070403 46 H 4.258871 7.390189 6.180680 2.647537 3.061409 47 H 4.432539 8.586684 6.758134 3.888607 2.512407 48 H 3.076587 7.833222 5.640901 3.742598 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789858 10.064662 7.332312 5.455031 42 H 11.095169 12.212068 13.878561 11.571063 9.507486 43 H 9.719632 11.124174 13.085645 11.528959 9.238511 44 H 5.985608 7.000130 8.945280 8.242328 6.075970 45 H 4.836527 5.447498 7.241181 6.598931 4.561450 46 H 5.816583 6.899037 8.475637 6.380684 4.040617 47 H 5.393002 7.007430 8.908435 7.556073 5.157878 48 H 6.714284 8.125815 9.936721 8.085676 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475964 5.984977 4.539076 0.000000 45 H 4.538467 7.176859 6.087654 1.771928 0.000000 46 H 3.518052 6.435853 6.082570 4.762065 4.411484 47 H 4.911873 6.909234 6.005729 4.906642 4.853123 48 H 3.563948 5.171990 4.573544 4.424021 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729718 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723016753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298452518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000061 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2501 531. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001949 0.000001239 2 9 0.000000479 0.000001852 0.000001303 3 9 -0.000001579 -0.000000545 -0.000000678 4 8 -0.000000606 -0.000000365 -0.000000141 5 7 0.000001337 -0.000000401 0.000000065 6 7 0.000001743 -0.000001236 -0.000000428 7 7 0.000002210 -0.000001382 -0.000000343 8 7 -0.000000263 0.000000529 0.000000092 9 7 -0.000000060 -0.000003093 -0.000001978 10 6 0.000002145 -0.000001712 -0.000000580 11 6 0.000001693 -0.000000573 0.000000025 12 6 0.000001142 0.000000359 0.000000346 13 6 -0.000000123 0.000000374 0.000000230 14 6 -0.000000513 0.000001294 0.000000704 15 6 -0.000001726 0.000001406 0.000000514 16 6 -0.000000157 0.000000965 0.000000606 17 6 0.000000293 0.000001202 0.000000788 18 6 -0.000000183 0.000000478 0.000000543 19 6 -0.000000052 -0.000002473 -0.000001565 20 6 -0.000000087 -0.000000202 -0.000000162 21 6 0.000000404 -0.000000285 -0.000000250 22 6 0.000000463 -0.000001128 -0.000000467 23 6 -0.000000070 -0.000001775 -0.000001076 24 6 -0.000000560 -0.000001695 -0.000001363 25 6 -0.000000531 -0.000001060 -0.000000757 26 6 -0.000000461 0.000000601 0.000000223 27 6 -0.000000832 -0.000000035 -0.000000307 28 6 -0.000001066 0.000000030 -0.000000216 29 6 -0.000000850 0.000000754 0.000000287 30 6 -0.000000267 0.000001340 0.000000848 31 6 -0.000000145 0.000001194 0.000000674 32 1 0.000002339 -0.000002500 -0.000001078 33 1 0.000001747 -0.000000021 0.000000357 34 1 -0.000000353 -0.000000313 -0.000000464 35 1 -0.000000300 0.000001795 0.000001056 36 1 0.000000481 0.000001480 0.000001028 37 1 0.000000941 0.000000137 0.000000280 38 1 0.000000937 -0.000001102 -0.000000485 39 1 -0.000001030 -0.000002230 -0.000001598 40 1 -0.000001010 -0.000000954 -0.000000810 41 1 -0.000001091 -0.000000629 -0.000000614 42 1 -0.000000983 0.000000792 0.000000275 43 1 -0.000000082 0.000001884 0.000001199 44 1 0.000001409 0.000000841 0.000000872 45 1 0.000001250 0.000000261 0.000000458 46 1 -0.000002005 0.000000778 0.000000060 47 1 -0.000002037 0.000001897 0.000000744 48 1 -0.000001935 0.000001520 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000320 RMS 0.000000063 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 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= -1.29D-09 DEPred=-1.19D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00017 0.00129 0.00245 0.00336 Eigenvalues --- 0.00663 0.00810 0.01069 0.01165 0.01309 Eigenvalues --- 0.01501 0.01518 0.01641 0.01837 0.01915 Eigenvalues --- 0.01951 0.01997 0.02057 0.02126 0.02138 Eigenvalues --- 0.02167 0.02193 0.02259 0.02269 0.02288 Eigenvalues --- 0.02408 0.02505 0.02694 0.02808 0.02913 Eigenvalues --- 0.03062 0.03407 0.03930 0.04177 0.04474 Eigenvalues --- 0.04516 0.04947 0.05106 0.05471 0.05578 Eigenvalues --- 0.05646 0.06123 0.06671 0.07110 0.07415 Eigenvalues --- 0.07826 0.08470 0.08704 0.10948 0.11191 Eigenvalues --- 0.11652 0.12210 0.12620 0.13034 0.13638 Eigenvalues --- 0.13987 0.14106 0.14588 0.14798 0.15007 Eigenvalues --- 0.15591 0.15652 0.15791 0.15981 0.16073 Eigenvalues --- 0.17234 0.17593 0.18266 0.18955 0.19367 Eigenvalues --- 0.20193 0.20802 0.20849 0.21370 0.21911 Eigenvalues --- 0.22089 0.22308 0.22682 0.23161 0.23587 Eigenvalues --- 0.24258 0.24559 0.24962 0.25924 0.26785 Eigenvalues --- 0.27142 0.28104 0.28415 0.29343 0.29649 Eigenvalues --- 0.30780 0.31609 0.31840 0.32463 0.32761 Eigenvalues --- 0.34053 0.34185 0.34286 0.34452 0.34719 Eigenvalues --- 0.34881 0.35150 0.35325 0.35408 0.35493 Eigenvalues --- 0.35509 0.35713 0.35802 0.35915 0.36309 Eigenvalues --- 0.37059 0.37576 0.38358 0.39351 0.39896 Eigenvalues --- 0.40986 0.41625 0.42291 0.43188 0.44397 Eigenvalues --- 0.45056 0.45344 0.45952 0.46084 0.47220 Eigenvalues --- 0.47996 0.48085 0.49134 0.49475 0.49648 Eigenvalues --- 0.50603 0.51456 0.52422 0.53149 0.58541 Eigenvalues --- 0.59994 0.64633 1.26591 Eigenvalue 1 is 8.30D-12 Eigenvector: D74 D52 D73 D76 D50 1 0.23738 -0.23677 0.22030 0.21816 -0.21262 D48 D75 D68 D13 D67 1 -0.20325 0.20108 -0.18810 0.16210 -0.16179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-2.21861218D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.47524 0.03979 -0.13539 -0.29489 -0.08475 Iteration 1 RMS(Cart)= 0.00004515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00001 0.00001 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 -0.00001 -0.00001 1.86035 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92755 0.00000 0.00000 0.00002 0.00002 1.92757 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90220 0.00000 0.00000 -0.00001 -0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09918 0.00000 0.00000 -0.00001 -0.00001 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 -0.00001 -0.00001 2.09926 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 -0.00002 -0.00002 3.12758 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26510 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94935 0.00000 0.00000 -0.00001 -0.00001 -2.94936 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 -0.00003 -0.00003 3.08668 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00606 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D12 -3.08136 0.00000 0.00000 0.00003 0.00003 -3.08133 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3.13922 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 -0.00001 -0.00001 0.01588 D89 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00597 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D94 0.00322 0.00000 0.00000 0.00001 0.00001 0.00324 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14078 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00002 0.00002 -3.10967 D102 0.02725 0.00000 0.00000 0.00002 0.00002 0.02727 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 -0.00001 -0.00001 -0.02211 D106 3.10876 0.00000 0.00000 -0.00001 -0.00002 3.10875 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 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 0.000045 0.000004 NO Predicted change in Energy=-1.348948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992923 7.927864 6.677489 2 9 0 -2.006675 10.812397 2.835542 3 9 0 2.412585 9.468948 0.000357 4 8 0 1.072966 8.393398 4.471696 5 7 0 1.117122 11.170058 5.084215 6 7 0 2.152156 10.906942 5.913893 7 7 0 2.698876 12.551773 4.461715 8 7 0 -0.511467 7.358186 6.486323 9 7 0 3.789907 4.281587 11.978283 10 6 0 3.071495 11.760054 5.502100 11 6 0 1.463222 12.145996 4.227186 12 6 0 -0.104883 10.396243 5.145446 13 6 0 -0.064452 9.169050 4.193663 14 6 0 -1.365245 8.319598 4.372353 15 6 0 -1.373964 7.104419 3.433697 16 6 0 -1.499486 7.859438 5.800542 17 6 0 -2.209299 7.235688 8.040694 18 6 0 -0.891009 7.007047 7.765418 19 6 0 2.997874 4.743938 11.268206 20 6 0 0.109618 6.428804 8.681408 21 6 0 -0.108416 6.398228 10.064249 22 6 0 0.832829 5.843320 10.916322 23 6 0 2.017481 5.315877 10.389484 24 6 0 2.251206 5.348648 9.010377 25 6 0 1.300498 5.902389 8.167265 26 6 0 0.062694 9.652292 2.751566 27 6 0 1.188272 9.325220 1.997474 28 6 0 1.313702 9.799333 0.701886 29 6 0 0.353511 10.599926 0.105938 30 6 0 -0.775079 10.932369 0.846854 31 6 0 -0.898912 10.457668 2.141326 32 1 0 4.042815 11.817474 5.972697 33 1 0 0.793218 12.525498 3.469227 34 1 0 0.904123 7.946063 5.320603 35 1 0 -2.219775 8.957274 4.136038 36 1 0 -2.757826 7.022089 8.945913 37 1 0 -1.011571 6.825321 10.485930 38 1 0 0.658251 5.825129 11.985876 39 1 0 3.169870 4.940121 8.605190 40 1 0 1.475267 5.924057 7.098103 41 1 0 1.961471 8.705111 2.430561 42 1 0 0.486099 10.953361 -0.909317 43 1 0 -1.558314 11.555651 0.432388 44 1 0 -0.946332 11.045145 4.900946 45 1 0 -0.210070 10.061624 6.177796 46 1 0 -0.494911 6.482328 3.614820 47 1 0 -2.270675 6.503220 3.600095 48 1 0 -1.365212 7.426844 2.390128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904465 0.000000 3 F 8.728033 5.419685 0.000000 4 O 4.649054 4.244142 4.790016 0.000000 5 N 5.472003 3.865561 5.515216 2.843760 0.000000 6 N 5.994148 5.175041 6.091433 3.092327 1.352365 7 N 7.660729 5.273716 5.430423 4.464949 2.190568 8 N 2.553175 5.243608 7.421129 2.764203 4.375909 9 N 9.348825 12.642846 13.125412 8.979844 10.105592 10 C 7.269414 5.813466 5.996040 4.048484 2.083817 11 C 6.607106 3.969300 5.092540 3.780751 1.344150 12 C 4.096441 3.020870 5.802539 2.419226 1.447700 13 C 4.035577 2.883974 4.879494 1.404514 2.488620 14 C 2.848937 2.997877 5.891295 2.441350 3.846299 15 C 3.717698 3.808833 5.631765 2.954044 5.045705 16 C 1.733226 4.215262 7.178925 2.944224 4.280183 17 C 1.717993 6.318822 9.539197 4.985108 5.940127 18 C 2.539594 6.326854 8.790385 4.077717 5.343417 19 C 8.191564 11.531762 12.232445 7.950873 9.114493 20 C 3.986054 7.607150 9.481919 4.744402 6.036087 21 C 4.704286 8.680004 10.819736 6.054173 7.005215 22 C 6.078602 9.902197 11.610301 6.934967 7.903697 23 C 6.760586 10.171902 11.195448 6.736725 7.951601 24 C 6.292504 9.279584 9.908753 5.590919 7.112644 25 C 4.975484 7.966984 8.980839 4.462525 6.106321 26 C 5.265294 2.373853 3.622811 2.358880 2.976018 27 C 6.429428 3.622394 2.346929 2.646387 3.596729 28 C 7.599819 4.074762 1.344932 4.030642 4.595904 29 C 7.843712 3.614742 2.351605 4.944312 5.068668 30 C 6.924030 2.342243 3.608235 4.795948 4.646735 31 C 5.600141 1.354588 4.065381 3.685124 3.637649 32 H 8.070155 6.888269 6.621334 4.774652 3.125416 33 H 6.765061 3.343004 4.898766 4.261157 2.133148 34 H 4.126553 4.781646 5.735822 0.974300 3.239659 35 H 2.848933 2.275562 6.230925 3.357495 4.114649 36 H 2.453863 7.229613 10.618062 6.047651 6.865390 37 H 4.432333 8.684207 11.342877 6.555546 7.251662 38 H 6.777281 10.756546 12.649418 7.951786 8.741381 39 H 7.114960 9.724663 9.753302 5.779957 7.444672 40 H 4.914965 7.361332 7.988918 3.627327 5.630678 41 H 6.571646 4.511190 2.587053 2.247852 3.718974 42 H 8.877885 4.500862 2.596601 5.987747 6.030553 43 H 7.363439 2.555113 4.506554 5.765370 5.380162 44 H 4.130627 2.333322 6.146747 3.360593 2.075339 45 H 3.542159 3.868088 6.737235 2.709232 2.045968 46 H 4.208275 4.652118 5.517044 2.616230 5.170356 47 H 3.467219 4.384432 6.609583 3.938578 5.954759 48 H 4.613234 3.474454 4.914565 3.348412 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261238 0.000000 8 N 4.473950 6.432628 0.000000 9 N 9.129862 11.228764 7.624231 0.000000 10 C 1.320060 1.359436 5.760447 9.918898 0.000000 11 C 2.203376 1.321552 5.650330 11.284587 2.088276 12 C 2.438349 3.602064 3.345602 9.962232 3.475134 13 C 3.300425 4.376145 2.955562 9.967131 4.273110 14 C 4.630637 5.868252 2.474292 10.036498 5.726930 15 C 5.748397 6.878845 3.182267 10.375157 6.761311 16 C 4.757585 6.437136 1.302970 8.884997 6.016456 17 C 6.084708 8.072177 2.305148 7.760270 7.402778 18 C 5.281872 7.385508 1.379650 6.862021 6.589015 19 C 8.207711 10.362433 6.481988 1.159867 9.081811 20 C 5.646664 7.874060 2.463310 5.387434 6.877713 21 C 6.531779 8.782676 3.726328 4.831213 7.724908 22 C 7.239142 9.494600 4.871020 3.508715 8.326653 23 C 7.163034 9.378749 5.079495 2.595290 8.156279 24 C 6.363384 8.530871 4.247523 3.509228 7.354387 25 C 5.554147 7.739565 2.868471 4.831978 6.674711 26 C 3.992532 4.275636 4.420520 11.307913 4.589224 27 C 4.332350 4.331865 5.187302 11.481432 4.664477 28 C 5.393961 4.861167 6.538360 12.795868 5.475062 29 C 6.087834 5.318199 7.208771 13.881023 6.152389 30 C 5.851857 5.268591 6.681908 13.747025 6.095285 31 C 4.872692 4.765875 5.351253 12.525763 5.362382 32 H 2.099314 2.151380 6.394572 9.639534 1.080843 33 H 3.231537 2.148780 6.124230 12.220730 3.147860 34 H 3.267473 5.017110 1.925720 8.129012 4.390554 35 H 5.106442 6.100789 3.316511 10.930651 6.141599 36 H 6.956518 8.970008 3.347935 7.718706 8.263725 37 H 6.897269 9.102245 4.065822 5.634881 8.115515 38 H 8.057639 10.296839 5.827828 3.491396 9.115176 39 H 6.624332 8.679140 4.887624 3.492259 7.493352 40 H 5.166204 7.237015 2.525492 5.645478 6.257318 41 H 4.125291 4.412048 4.937493 10.680344 4.472044 42 H 7.023823 6.024889 8.283472 14.883479 6.959977 43 H 6.650963 5.945705 7.440749 14.656847 6.868689 44 H 3.262788 3.968677 4.036855 10.875034 4.124974 45 H 2.522760 4.196159 2.737628 9.113413 3.756315 46 H 5.645343 6.910548 3.002154 9.651447 6.643452 47 H 6.656415 7.875521 3.486559 10.576404 7.732445 48 H 6.074527 6.860990 4.184783 11.331399 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522656 0.000000 13 C 3.346209 1.553553 0.000000 14 C 4.760528 2.549243 1.563830 0.000000 15 C 5.839242 3.921320 2.560287 1.535516 0.000000 16 C 5.443130 2.968071 2.521204 1.506483 2.487521 17 C 7.220899 4.774948 4.810188 3.917143 4.683955 18 C 6.668605 4.355330 4.256160 3.668867 4.359649 19 C 10.330614 8.891785 8.888680 8.909262 9.277089 20 C 7.372830 5.318798 5.261094 4.931357 5.495084 21 C 8.341354 6.338671 6.491777 6.137505 6.787086 22 C 9.212255 7.410224 7.553790 7.333963 7.902530 23 C 9.215836 7.603583 7.587463 7.528017 7.942528 24 C 8.348879 6.779901 6.569512 6.589122 6.879241 25 C 7.384668 5.594748 5.321999 5.229765 5.568149 26 C 3.218306 2.512411 1.526215 2.538116 3.003489 27 C 3.606105 3.567782 2.533170 3.629294 3.682356 28 C 4.237561 4.702543 3.806451 4.778985 4.684965 29 C 4.539436 5.064410 4.351045 5.133840 5.126082 30 C 4.231965 4.383433 3.849079 4.427641 4.658714 31 C 3.575044 3.107892 2.562996 3.125107 3.624938 32 H 3.131938 4.461798 5.200841 6.636517 7.615832 33 H 1.080476 2.854825 3.539230 4.812920 5.838325 34 H 4.375796 2.655589 1.924534 2.487718 3.075461 35 H 4.872446 2.749965 2.166469 1.092107 2.154472 36 H 8.144818 5.732938 5.869207 4.953813 5.683870 37 H 8.579398 6.488015 6.781057 6.303474 7.067052 38 H 10.039851 8.262502 8.510153 8.263331 8.882919 39 H 8.602569 7.243141 6.914206 7.064350 7.216297 40 H 6.852360 5.129346 4.619144 4.608345 4.789493 41 H 3.913541 3.807932 2.725459 3.871203 3.833226 42 H 5.362911 6.108993 5.433900 6.185484 6.093927 43 H 4.886582 5.066518 4.698370 5.102219 5.371713 44 H 2.733455 1.090362 2.190364 2.807758 4.226702 45 H 3.308987 1.090312 2.180522 2.762011 4.198783 46 H 6.023820 4.220624 2.781875 2.169539 1.092034 47 H 6.795304 4.715336 3.510897 2.171501 1.092346 48 H 5.800450 4.242350 2.824889 2.173988 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734853 6.613646 5.702157 0.000000 20 C 3.596571 2.537509 1.474671 4.227567 0.000000 21 C 4.716928 3.034769 2.503544 3.719574 1.400258 22 C 5.972908 4.411629 3.775456 2.453545 2.420881 23 C 6.316419 5.202707 4.266742 1.435423 2.792145 24 C 5.538483 4.939363 3.764800 2.453768 2.421024 25 C 4.155878 3.756644 2.486855 3.720072 1.399875 26 C 3.866650 6.243140 5.748529 10.258674 6.749527 27 C 4.882201 7.240866 6.554885 10.498061 7.363946 28 C 6.137875 8.534747 7.908925 11.833874 8.745459 29 C 6.585771 8.991465 8.551330 12.879499 9.539205 30 C 5.874240 8.214242 7.955383 12.693953 9.079924 31 C 4.527842 6.848417 6.598278 11.451271 7.747358 32 H 6.812693 8.022362 7.120160 8.897709 7.200341 33 H 5.697687 7.608910 7.193552 11.235536 8.050082 34 H 2.452587 4.194869 3.175118 7.071873 3.772045 35 H 2.120055 4.267354 4.329135 9.789990 5.699090 36 H 3.489690 1.079782 2.208801 6.611437 2.940099 37 H 4.822896 2.753568 2.729239 4.584731 2.161155 38 H 6.859490 5.077104 4.648591 2.675418 3.403664 39 H 6.179915 5.875691 4.633372 2.675767 3.403987 40 H 3.778693 4.023044 2.686529 4.593558 2.150959 41 H 4.904096 7.143396 6.283372 9.740072 6.905362 42 H 7.650954 10.059271 9.629166 13.898130 10.611096 43 H 6.517862 8.773379 8.654966 13.585774 9.854588 44 H 3.356186 5.095592 4.951212 9.787950 6.059499 45 H 2.579639 3.931058 3.509225 8.030004 4.423534 46 H 2.771819 4.805729 4.202343 8.590452 5.102806 47 H 2.697411 4.501021 4.416700 9.468506 5.611691 48 H 3.440362 5.716460 5.412471 10.249624 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399698 0.000000 24 C 2.789279 2.426750 1.399155 0.000000 25 C 2.414423 2.789178 2.407555 1.386115 0.000000 26 C 8.005844 9.042379 8.997971 7.904661 6.702517 27 C 8.678798 9.581013 9.337465 8.131652 7.056535 28 C 10.061996 10.964304 10.697954 9.471987 8.421296 29 C 10.818299 11.820298 11.680808 10.510290 9.378093 30 C 10.293845 11.396401 11.419508 10.343087 9.121246 31 C 8.937374 10.064377 10.147683 9.121908 7.867650 32 H 7.958752 8.392493 8.116695 7.367704 6.879292 33 H 9.047137 10.005613 10.068138 9.183532 8.135998 34 H 5.091483 5.978184 5.818161 4.709101 3.526641 35 H 6.793397 8.061474 8.385685 7.534656 6.162421 36 H 2.942660 4.262019 5.272439 5.281568 4.281356 37 H 1.084395 2.133395 3.385688 3.873439 3.402010 38 H 2.146828 1.083861 2.157617 3.408538 3.873014 39 H 3.873253 3.408645 2.157058 1.083981 2.147625 40 H 3.395720 3.872730 3.390733 2.142422 1.083569 41 H 8.238891 9.026174 8.650694 7.392143 6.418871 42 H 11.896294 12.887143 12.719640 11.529472 10.419208 43 H 11.021523 12.176254 12.282706 11.252610 9.998025 44 H 6.996830 8.149180 8.469518 7.717626 6.493459 45 H 5.341846 6.429257 6.724761 6.024412 4.851704 46 H 6.461546 7.448701 7.319070 6.159417 4.927938 47 H 6.817013 7.974608 8.117504 7.145040 5.828663 48 H 7.844088 8.946224 8.938036 7.824646 6.542575 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405791 1.385303 0.000000 29 C 2.825231 2.428911 1.384944 0.000000 30 C 2.443028 2.785965 2.380712 1.390392 0.000000 31 C 1.394886 2.378964 2.720487 2.394077 1.384316 32 H 5.559232 5.492007 6.269162 7.036494 7.090118 33 H 3.050249 3.544560 3.919318 3.900370 3.445934 34 H 3.196744 3.609155 4.993487 5.876980 5.634907 35 H 2.758528 4.040251 4.998792 5.055869 4.099619 36 H 7.296797 8.316064 9.604916 10.031276 9.209578 37 H 8.304590 9.118262 10.487095 11.129031 10.480247 38 H 10.013708 10.597157 11.981333 12.807204 12.337591 39 H 8.131667 8.174211 9.461475 10.592570 10.566997 40 H 5.898092 6.137320 7.480338 8.486015 8.320178 41 H 2.146055 1.081635 2.145983 3.402900 3.867493 42 H 3.908211 3.404896 2.147715 1.083161 2.162208 43 H 3.410136 3.868857 3.377241 2.162188 1.083384 44 H 2.752818 3.993097 4.928682 4.987977 4.059275 45 H 3.461359 4.469087 5.690014 6.121670 5.431056 46 H 3.332387 3.678444 4.770617 5.476010 5.248142 47 H 4.010146 4.743037 5.666722 5.989866 5.425358 48 H 2.668740 3.205978 3.956696 4.270829 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399152 0.000000 33 H 2.983714 4.162756 0.000000 34 H 4.434738 5.026374 4.940761 0.000000 35 H 2.823958 7.125594 4.717519 3.490628 0.000000 36 H 7.846093 8.836540 8.537653 5.235119 5.212422 37 H 9.101597 8.416513 9.218645 5.621971 6.806330 38 H 10.990921 9.139025 10.837272 6.998905 8.928232 39 H 9.422306 7.415526 9.463854 4.995779 8.072120 40 H 7.124605 6.526193 7.563925 2.752130 5.623840 41 H 3.367031 5.154175 4.127832 3.169619 4.522727 42 H 3.386795 7.794808 4.662358 6.930403 6.063144 43 H 2.135614 7.882654 3.961401 6.556476 4.572321 44 H 2.821858 5.161078 2.695793 3.633814 2.562411 45 H 4.113933 4.605660 3.796526 2.540040 3.070387 46 H 4.258842 7.390150 6.180645 2.647548 3.061402 47 H 4.432539 8.586658 6.758136 3.888610 2.512411 48 H 3.076562 7.833211 5.640882 3.742614 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726909 2.457341 0.000000 39 H 6.291920 4.957379 4.303546 0.000000 40 H 4.747542 4.298141 4.956574 2.472068 0.000000 41 H 8.219133 8.789856 10.064627 7.332218 5.454962 42 H 11.095202 12.212100 13.878558 11.570977 9.507424 43 H 9.719677 11.124238 13.085684 11.528905 9.238464 44 H 5.985670 7.000230 8.945361 8.242321 6.075951 45 H 4.836559 5.447576 7.241247 6.598941 4.561445 46 H 5.816586 6.899039 8.475627 6.380658 4.040609 47 H 5.392987 7.007412 8.908408 7.556042 5.157865 48 H 6.714278 8.125818 9.936714 8.085651 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950471 2.518442 0.000000 44 H 4.475922 5.984934 4.539070 0.000000 45 H 4.538445 7.176838 6.087659 1.771931 0.000000 46 H 3.518102 6.435863 6.082542 4.762058 4.411500 47 H 4.911944 6.909295 6.005738 4.906647 4.853130 48 H 3.564046 5.172041 4.573520 4.423999 4.756348 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774657 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): 0.2318995 0.0729723 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4741849654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4317284219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000023 0.000004 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2266 859. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000469 0.000001319 0.000000904 2 9 0.000000781 0.000001540 0.000001338 3 9 -0.000001107 -0.000000581 -0.000000964 4 8 -0.000000671 -0.000001566 0.000002246 5 7 0.000005213 0.000000653 -0.000000444 6 7 0.000002715 -0.000003261 0.000001612 7 7 0.000000079 -0.000000356 -0.000002280 8 7 -0.000000574 0.000000134 -0.000000806 9 7 0.000000542 -0.000003320 -0.000001652 10 6 0.000001957 -0.000004015 0.000000346 11 6 -0.000000761 0.000000424 -0.000001134 12 6 0.000001343 0.000001494 0.000001382 13 6 -0.000001093 0.000002483 0.000000347 14 6 -0.000002383 0.000003935 -0.000001271 15 6 -0.000003771 0.000000932 0.000000083 16 6 0.000000132 0.000001027 0.000000909 17 6 0.000000380 0.000001417 0.000001321 18 6 -0.000000114 0.000000929 0.000000619 19 6 -0.000000237 -0.000003332 -0.000000922 20 6 0.000000811 -0.000000172 -0.000000183 21 6 0.000001020 -0.000001359 -0.000000511 22 6 -0.000000357 -0.000001075 -0.000000159 23 6 -0.000000646 0.000000071 -0.000003007 24 6 0.000000360 -0.000002033 0.000000791 25 6 -0.000003062 -0.000000500 -0.000001251 26 6 0.000000761 0.000000704 -0.000003381 27 6 -0.000003577 0.000000209 0.000001037 28 6 -0.000001078 -0.000000313 0.000000035 29 6 -0.000000169 0.000000072 -0.000000697 30 6 -0.000001652 0.000001058 0.000002691 31 6 0.000000992 0.000000999 0.000000428 32 1 0.000001460 -0.000002144 -0.000000536 33 1 0.000002652 0.000000140 0.000000235 34 1 0.000000593 -0.000000851 -0.000000340 35 1 0.000001021 0.000001414 0.000001522 36 1 0.000000969 0.000001753 0.000000383 37 1 0.000001790 0.000000041 0.000000047 38 1 0.000001512 -0.000001311 -0.000000745 39 1 -0.000000712 -0.000002426 -0.000001111 40 1 -0.000001303 -0.000001126 -0.000000520 41 1 -0.000001440 -0.000000084 -0.000000901 42 1 -0.000000728 0.000000987 0.000000176 43 1 -0.000000203 0.000002189 0.000001585 44 1 0.000001561 0.000000409 0.000001218 45 1 0.000000751 -0.000000132 -0.000000364 46 1 -0.000000645 -0.000000434 -0.000000079 47 1 -0.000000976 0.000002807 0.000000689 48 1 -0.000001664 0.000001251 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005213 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003016 RMS 0.000000710 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 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= 2.17D-10 DEPred=-1.35D-11 R=-1.61D+01 Trust test=-1.61D+01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00056 0.00230 0.00436 0.00453 Eigenvalues --- 0.00624 0.00661 0.00825 0.00994 0.01097 Eigenvalues --- 0.01447 0.01542 0.01737 0.01804 0.01855 Eigenvalues --- 0.01954 0.01966 0.01981 0.02060 0.02121 Eigenvalues --- 0.02157 0.02193 0.02195 0.02267 0.02314 Eigenvalues --- 0.02356 0.02445 0.02525 0.02562 0.02731 Eigenvalues --- 0.02991 0.03096 0.03651 0.03953 0.04373 Eigenvalues --- 0.04630 0.04803 0.04959 0.05314 0.05410 Eigenvalues --- 0.05597 0.05619 0.06066 0.06571 0.06992 Eigenvalues --- 0.07910 0.07951 0.08330 0.08920 0.10617 Eigenvalues --- 0.11468 0.12298 0.12673 0.13353 0.13544 Eigenvalues --- 0.13864 0.14296 0.14548 0.14754 0.15112 Eigenvalues --- 0.15383 0.15716 0.15819 0.15866 0.16625 Eigenvalues --- 0.17069 0.17688 0.18214 0.18965 0.19125 Eigenvalues --- 0.20315 0.20720 0.20930 0.21203 0.21552 Eigenvalues --- 0.22006 0.22157 0.22499 0.22757 0.23249 Eigenvalues --- 0.23359 0.23926 0.24339 0.25680 0.26526 Eigenvalues --- 0.27048 0.27552 0.28598 0.28849 0.29876 Eigenvalues --- 0.30285 0.31104 0.31749 0.32863 0.33260 Eigenvalues --- 0.33985 0.34097 0.34316 0.34664 0.34800 Eigenvalues --- 0.34903 0.35227 0.35334 0.35493 0.35521 Eigenvalues --- 0.35643 0.35688 0.36102 0.36345 0.36509 Eigenvalues --- 0.37062 0.38149 0.38524 0.38755 0.39150 Eigenvalues --- 0.40689 0.41738 0.42779 0.43322 0.43846 Eigenvalues --- 0.44355 0.45201 0.45328 0.46243 0.46608 Eigenvalues --- 0.46905 0.47872 0.48652 0.49189 0.49883 Eigenvalues --- 0.50419 0.51278 0.51866 0.52426 0.58939 Eigenvalues --- 0.59596 0.64786 1.26274 Eigenvalue 1 is 2.87D-11 Eigenvector: D67 D65 D63 D68 D66 1 0.37019 0.36592 0.33153 0.25376 0.24949 D64 D58 D59 D61 D62 1 0.21510 -0.13396 -0.13336 -0.12431 -0.12372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-2.37388700D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02704 0.39619 0.01293 0.18988 0.37395 Iteration 1 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00001 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00001 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 -0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 -0.00001 0.00000 -0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 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-3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.637254D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927805 6.677444 2 9 0 -2.006660 10.812432 2.835594 3 9 0 2.412503 9.468939 0.000283 4 8 0 1.072978 8.393378 4.471667 5 7 0 1.117159 11.170015 5.084237 6 7 0 2.152197 10.906873 5.913900 7 7 0 2.698892 12.551766 4.461774 8 7 0 -0.511456 7.358160 6.486289 9 7 0 3.789883 4.281674 11.978371 10 6 0 3.071523 11.760008 5.502127 11 6 0 1.463239 12.145990 4.227240 12 6 0 -0.104856 10.396213 5.145461 13 6 0 -0.064441 9.169041 4.193649 14 6 0 -1.365234 8.319588 4.372323 15 6 0 -1.373953 7.104419 3.433652 16 6 0 -1.499477 7.859404 5.800505 17 6 0 -2.209290 7.235647 8.040654 18 6 0 -0.890996 7.007022 7.765385 19 6 0 2.997854 4.744002 11.268275 20 6 0 0.109627 6.428799 8.681395 21 6 0 -0.108412 6.398272 10.064236 22 6 0 0.832822 5.843389 10.916334 23 6 0 2.017476 5.315925 10.389521 24 6 0 2.251209 5.348647 9.010419 25 6 0 1.300503 5.902359 8.167278 26 6 0 0.062689 9.652300 2.751555 27 6 0 1.188235 9.325211 1.997431 28 6 0 1.313641 9.799336 0.701844 29 6 0 0.353454 10.599959 0.105931 30 6 0 -0.775113 10.932414 0.846882 31 6 0 -0.898917 10.457699 2.141348 32 1 0 4.042837 11.817433 5.972734 33 1 0 0.793229 12.525520 3.469301 34 1 0 0.904142 7.946030 5.320570 35 1 0 -2.219758 8.957272 4.136021 36 1 0 -2.757818 7.022046 8.945871 37 1 0 -1.011562 6.825390 10.485899 38 1 0 0.658236 5.825229 11.985887 39 1 0 3.169876 4.940104 8.605252 40 1 0 1.475278 5.923984 7.098116 41 1 0 1.961435 8.705086 2.430489 42 1 0 0.486029 10.953416 -0.909318 43 1 0 -1.558343 11.555725 0.432450 44 1 0 -0.946298 11.045132 4.900985 45 1 0 -0.210044 10.061562 6.177798 46 1 0 -0.494913 6.482307 3.614783 47 1 0 -2.270676 6.503236 3.600031 48 1 0 -1.365175 7.426850 2.390086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.728010 5.419683 0.000000 4 O 4.649056 4.244141 4.790035 0.000000 5 N 5.472016 3.865554 5.515267 2.843749 0.000000 6 N 5.994168 5.175034 6.091493 3.092315 1.352364 7 N 7.660738 5.273706 5.430539 4.464963 2.190566 8 N 2.553173 5.243587 7.421132 2.764201 4.375886 9 N 9.348823 12.642827 13.125528 8.979882 10.105532 10 C 7.269429 5.813454 5.996132 4.048485 2.083810 11 C 6.607111 3.969289 5.092630 3.780760 1.344151 12 C 4.096451 3.020858 5.802568 2.419223 1.447701 13 C 4.035577 2.883967 4.879499 1.404517 2.488618 14 C 2.848935 2.997872 5.891268 2.441350 3.846301 15 C 3.717687 3.808852 5.631716 2.954041 5.045705 16 C 1.733225 4.215246 7.178911 2.944225 4.280183 17 C 1.717992 6.318790 9.539190 4.985107 5.940111 18 C 2.539594 6.326824 8.790390 4.077714 5.343384 19 C 8.191562 11.531744 12.232551 7.950910 9.114438 20 C 3.986054 7.607121 9.481951 4.744409 6.036041 21 C 4.704276 8.679944 10.819758 6.054169 7.005137 22 C 6.078591 9.902141 11.610348 6.934973 7.903616 23 C 6.760583 10.171877 11.195528 6.736749 7.951540 24 C 6.292511 9.279593 9.908853 5.590964 7.112615 25 C 4.975490 7.966994 8.980915 4.462564 6.106304 26 C 5.265285 2.373853 3.622809 2.358888 2.976033 27 C 6.429410 3.622389 2.346932 2.646402 3.596766 28 C 7.599794 4.074758 1.344934 4.030658 4.595947 29 C 7.843685 3.614740 2.351606 4.944327 5.068702 30 C 6.924000 2.342238 3.608238 4.795958 4.646754 31 C 5.600122 1.354588 4.065380 3.685129 3.637657 32 H 8.070172 6.888258 6.621449 4.774664 3.125408 33 H 6.765063 3.342998 4.898860 4.261174 2.133153 34 H 4.126562 4.781645 5.735840 0.974300 3.239647 35 H 2.848931 2.275552 6.230889 3.357490 4.114651 36 H 2.453861 7.229575 10.618054 6.047648 6.865371 37 H 4.432315 8.684117 11.342871 6.555522 7.251563 38 H 6.777265 10.756474 12.649458 7.951785 8.741288 39 H 7.114973 9.724697 9.753433 5.780018 7.444662 40 H 4.914981 7.361380 7.989013 3.627394 5.630702 41 H 6.571636 4.511186 2.587052 2.247871 3.719013 42 H 8.877857 4.500860 2.596604 5.987763 6.030584 43 H 7.363406 2.555107 4.506559 5.765377 5.380167 44 H 4.130640 2.333314 6.146773 3.360594 2.075339 45 H 3.542168 3.868070 6.737259 2.709219 2.045974 46 H 4.208252 4.652150 5.517033 2.616242 5.170365 47 H 3.467204 4.384431 6.609519 3.938579 5.954755 48 H 4.613235 3.474499 4.914483 3.348395 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473929 6.432616 0.000000 9 N 9.129791 11.228709 7.624253 0.000000 10 C 1.320059 1.359438 5.760432 9.918833 0.000000 11 C 2.203382 1.321552 5.650313 11.284536 2.088276 12 C 2.438352 3.602061 3.345581 9.962190 3.475131 13 C 3.300425 4.376155 2.955556 9.967149 4.273113 14 C 4.630640 5.868258 2.474295 10.036531 5.726933 15 C 5.748393 6.878858 3.182276 10.375226 6.761313 16 C 4.757588 6.437139 1.302971 8.885016 6.016459 17 C 6.084698 8.072159 2.305147 7.760261 7.402766 18 C 5.281842 7.385481 1.379651 6.862026 6.588989 19 C 8.207645 10.362384 6.482011 1.159868 9.081752 20 C 5.646615 7.874022 2.463320 5.387437 6.877671 21 C 6.531702 8.782598 3.726330 4.831211 7.724832 22 C 7.239058 9.494519 4.871027 3.508716 8.326571 23 C 7.162963 9.378695 5.079511 2.595293 8.156215 24 C 6.363341 8.530856 4.247551 3.509229 7.354357 25 C 5.554120 7.739565 2.868497 4.831983 6.674697 26 C 3.992546 4.275666 4.420516 11.307950 4.589244 27 C 4.332391 4.331943 5.187301 11.481507 4.664537 28 C 5.394010 4.861262 6.538358 12.795953 5.475135 29 C 6.087872 5.318271 7.208766 13.881088 6.152443 30 C 5.851877 5.268629 6.681895 13.747056 6.095312 31 C 4.872700 4.765892 5.351241 12.525779 5.362391 32 H 2.099310 2.151379 6.394563 9.639467 1.080842 33 H 3.231544 2.148778 6.124217 12.220688 3.147859 34 H 3.267457 5.017117 1.925723 8.129042 4.390550 35 H 5.106445 6.100788 3.316507 10.930665 6.141598 36 H 6.956506 8.969985 3.347934 7.718684 8.263709 37 H 6.897177 9.102139 4.065812 5.634877 8.115418 38 H 8.057546 10.296740 5.827832 3.491394 9.115080 39 H 6.624303 8.679150 4.887658 3.492258 7.493340 40 H 5.166215 7.237059 2.525530 5.645482 6.257344 41 H 4.125338 4.412132 4.937500 10.680442 4.472114 42 H 7.023859 6.024958 8.283469 14.883552 6.960029 43 H 6.650971 5.945722 7.440732 14.656863 6.868699 44 H 3.262788 3.968661 4.036836 10.874979 4.124962 45 H 2.522771 4.196161 2.737590 9.113351 3.756319 46 H 5.645344 6.910580 3.002155 9.651521 6.643467 47 H 6.656411 7.875527 3.486580 10.576497 7.732445 48 H 6.074515 6.860999 4.184786 11.331459 6.938685 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346215 1.553554 0.000000 14 C 4.760531 2.549248 1.563828 0.000000 15 C 5.839253 3.921326 2.560289 1.535517 0.000000 16 C 5.443129 2.968071 2.521202 1.506484 2.487519 17 C 7.220876 4.774930 4.810181 3.917144 4.683960 18 C 6.668574 4.355300 4.256151 3.668870 4.359661 19 C 10.330568 8.891746 8.888698 8.909293 9.277154 20 C 7.372789 5.318759 5.261092 4.931369 5.495114 21 C 8.341275 6.338604 6.491755 6.137502 6.787112 22 C 9.212175 7.410157 7.553776 7.333968 7.902568 23 C 9.215784 7.603538 7.587471 7.528040 7.942582 24 C 8.348866 6.779886 6.569544 6.589164 6.879307 25 C 7.384666 5.594741 5.322030 5.229802 5.568202 26 C 3.218334 2.512422 1.526217 2.538105 3.003480 27 C 3.606171 3.567804 2.533172 3.629269 3.682317 28 C 4.237638 4.702566 3.806453 4.778958 4.684924 29 C 4.539496 5.064427 4.351046 5.133817 5.126057 30 C 4.231998 4.383438 3.849076 4.427622 4.658705 31 C 3.575060 3.107894 2.562992 3.125095 3.624941 32 H 3.131936 4.461794 5.200851 6.636525 7.615842 33 H 1.080476 2.854824 3.539241 4.812928 5.838346 34 H 4.375799 2.655586 1.924541 2.487727 3.075464 35 H 4.872443 2.749968 2.166462 1.092104 2.154477 36 H 8.144790 5.732916 5.869198 4.953812 5.683874 37 H 8.579290 6.487925 6.781014 6.303453 7.067062 38 H 10.039753 8.262423 8.510130 8.263329 8.882952 39 H 8.602581 7.243145 6.914258 7.064406 7.216377 40 H 6.852403 5.129378 4.619205 4.608403 4.789555 41 H 3.913609 3.807957 2.725465 3.871182 3.833182 42 H 5.362966 6.109007 5.433902 6.185463 6.093907 43 H 4.886594 5.066514 4.698364 5.102203 5.371717 44 H 2.733439 1.090362 2.190368 2.807771 4.226721 45 H 3.308986 1.090310 2.180514 2.762007 4.198776 46 H 6.023849 4.220637 2.781893 2.169545 1.092036 47 H 6.795305 4.715336 3.510893 2.171495 1.092344 48 H 5.800460 4.242359 2.824886 2.173992 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734871 6.613636 5.702162 0.000000 20 C 3.596578 2.537505 1.474673 4.227570 0.000000 21 C 4.716925 3.034760 2.503544 3.719571 1.400258 22 C 5.972909 4.411616 3.775456 2.453544 2.420882 23 C 6.316432 5.202697 4.266744 1.435425 2.792144 24 C 5.538510 4.939359 3.764806 2.453770 2.421024 25 C 4.155903 3.756639 2.486859 3.720077 1.399872 26 C 3.866643 6.243130 5.748522 10.258709 6.749530 27 C 4.882187 7.240857 6.554884 10.498130 7.363964 28 C 6.137858 8.534734 7.908922 11.833952 8.745478 29 C 6.585755 8.991445 8.551321 12.879558 9.539214 30 C 5.874220 8.214213 7.955364 12.693981 9.079917 31 C 4.527829 6.848395 6.598260 11.451286 7.747348 32 H 6.812701 8.022353 7.120138 8.897649 7.200303 33 H 5.697688 7.608886 7.193523 11.235497 8.050046 34 H 2.452595 4.194873 3.175119 7.071903 3.772053 35 H 2.120053 4.267349 4.329130 9.790003 5.699090 36 H 3.489688 1.079781 2.208800 6.611415 2.940090 37 H 4.822879 2.753558 2.729234 4.584726 2.161154 38 H 6.859486 5.077090 4.648590 2.675412 3.403665 39 H 6.179950 5.875689 4.633380 2.675768 3.403988 40 H 3.778732 4.023044 2.686535 4.593563 2.150956 41 H 4.904089 7.143399 6.283383 9.740165 6.905396 42 H 7.650939 10.059252 9.629159 13.898197 10.611108 43 H 6.517842 8.773345 8.654940 13.585787 9.854572 44 H 3.356188 5.095571 4.951180 9.787899 6.059456 45 H 2.579629 3.931032 3.509180 8.029944 4.423477 46 H 2.771809 4.805720 4.202345 8.590521 5.102831 47 H 2.697411 4.501037 4.416729 9.468595 5.611742 48 H 3.440363 5.716468 5.412480 10.249680 6.538479 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407630 1.399698 0.000000 24 C 2.789275 2.426748 1.399152 0.000000 25 C 2.414420 2.789178 2.407555 1.386119 0.000000 26 C 8.005828 9.042374 8.997992 7.904709 6.702559 27 C 8.678803 9.581035 9.337515 8.131726 7.056595 28 C 10.062001 10.964329 10.698011 9.472068 8.421360 29 C 10.818287 11.820303 11.680848 10.510359 9.378148 30 C 10.293811 11.396380 11.419521 10.343133 9.121284 31 C 8.937338 10.064350 10.147687 9.121942 7.867681 32 H 7.958679 8.392412 8.116631 7.367676 6.879281 33 H 9.047060 10.005536 10.068093 9.183529 8.136005 34 H 5.091482 5.978190 5.818181 4.709137 3.526675 35 H 6.793379 8.061461 8.385691 7.534685 6.162448 36 H 2.942650 4.262001 5.272419 5.281551 4.281341 37 H 1.084394 2.133390 3.385682 3.873434 3.402005 38 H 2.146827 1.083860 2.157616 3.408534 3.873013 39 H 3.873249 3.408643 2.157055 1.083982 2.147630 40 H 3.395717 3.872730 3.390732 2.142425 1.083569 41 H 8.238917 9.026219 8.650766 7.392234 6.418945 42 H 11.896285 12.887152 12.719686 11.529548 10.419268 43 H 11.021476 12.176217 12.282705 11.252646 9.998055 44 H 6.996751 8.149099 8.469463 7.717606 6.493450 45 H 5.341762 6.429173 6.724695 6.024373 4.851675 46 H 6.461570 7.448741 7.319127 6.159485 4.927988 47 H 6.817064 7.974672 8.117582 7.145126 5.828732 48 H 7.844107 8.946253 8.938081 7.824702 6.542619 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385304 0.000000 29 C 2.825231 2.428912 1.384944 0.000000 30 C 2.443027 2.785965 2.380713 1.390395 0.000000 31 C 1.394886 2.378959 2.720483 2.394075 1.384313 32 H 5.559260 5.492081 6.269250 7.036559 7.090152 33 H 3.050286 3.544631 3.919404 3.900442 3.445978 34 H 3.196754 3.609169 4.993502 5.876994 5.634915 35 H 2.758509 4.040218 4.998755 5.055835 4.099587 36 H 7.296784 8.316053 9.604900 10.031253 9.209545 37 H 8.304548 9.118240 10.487070 11.128988 10.480181 38 H 10.013692 10.597170 11.981348 12.807197 12.337554 39 H 8.131739 8.174312 9.461586 10.592670 10.567073 40 H 5.898164 6.137404 7.480426 8.486100 8.320249 41 H 2.146050 1.081634 2.145981 3.402899 3.867492 42 H 3.908211 3.404899 2.147717 1.083161 2.162212 43 H 3.410135 3.868857 3.377243 2.162192 1.083384 44 H 2.752832 3.993117 4.928703 4.987993 4.059280 45 H 3.461362 4.469102 5.690031 6.121681 5.431054 46 H 3.332407 3.678440 4.770615 5.476023 5.248165 47 H 4.010125 4.742988 5.666664 5.989819 5.425324 48 H 2.668723 3.205910 3.956628 4.270793 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399166 0.000000 33 H 2.983739 4.162754 0.000000 34 H 4.434744 5.026379 4.940772 0.000000 35 H 2.823937 7.125596 4.717520 3.490632 0.000000 36 H 7.846067 8.836526 8.537622 5.235122 5.212415 37 H 9.101532 8.416418 9.218536 5.621955 6.806292 38 H 10.990880 9.138930 10.837175 6.998908 8.928210 39 H 9.422367 7.415515 9.463878 4.995827 8.072164 40 H 7.124670 6.526223 7.563979 2.752188 5.623890 41 H 3.367027 5.154264 4.127899 3.169637 4.522699 42 H 3.386794 7.794873 4.662423 6.930418 6.063111 43 H 2.135612 7.882668 3.961421 6.556481 4.572293 44 H 2.821864 5.161063 2.695779 3.633815 2.562426 45 H 4.113928 4.605663 3.796525 2.540025 3.070384 46 H 4.258870 7.390174 6.180688 2.647555 3.061410 47 H 4.432522 8.586667 6.758143 3.888621 2.512403 48 H 3.076575 7.833210 5.640909 3.742604 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726890 2.457338 0.000000 39 H 6.291905 4.957375 4.303542 0.000000 40 H 4.747530 4.298137 4.956573 2.472073 0.000000 41 H 8.219135 8.789857 10.064667 7.332334 5.455054 42 H 11.095178 12.212058 13.878554 11.571085 9.507513 43 H 9.719636 11.124157 13.085630 11.528972 9.238532 44 H 5.985644 7.000125 8.945264 8.242321 6.075983 45 H 4.836532 5.447474 7.241154 6.598919 4.561452 46 H 5.816576 6.899048 8.475664 6.380741 4.040666 47 H 5.393003 7.007448 8.908468 7.556139 5.157936 48 H 6.714286 8.125822 9.936739 8.085722 5.700204 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475944 5.984947 4.539064 0.000000 45 H 4.538466 7.176848 6.087648 1.771929 0.000000 46 H 3.518088 6.435881 6.082574 4.762083 4.411492 47 H 4.911897 6.909251 6.005716 4.906656 4.853120 48 H 3.563966 5.172011 4.573539 4.424029 4.756343 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 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): 0.2319004 0.0729722 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4731546029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306981823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000038 -0.000016 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 9.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3672 3473. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001025 0.000002206 0.000001383 2 9 0.000000604 0.000001997 0.000002024 3 9 -0.000002481 -0.000000403 0.000000116 4 8 -0.000001117 -0.000000679 0.000000234 5 7 0.000000046 -0.000000065 -0.000000828 6 7 0.000001522 -0.000000946 -0.000000832 7 7 0.000000855 -0.000001914 -0.000000802 8 7 0.000000899 0.000000225 0.000000182 9 7 -0.000000244 -0.000003553 -0.000001862 10 6 0.000003276 -0.000001324 0.000000627 11 6 0.000001456 -0.000000696 0.000000701 12 6 0.000001835 0.000000436 -0.000001138 13 6 0.000000547 0.000000627 0.000000671 14 6 -0.000000162 0.000001594 0.000000419 15 6 -0.000001829 0.000001119 0.000000660 16 6 0.000000406 0.000000730 0.000001194 17 6 0.000000270 0.000001404 0.000000362 18 6 -0.000000636 0.000000379 0.000001008 19 6 0.000000186 -0.000001753 -0.000002325 20 6 -0.000000520 0.000000597 -0.000000420 21 6 -0.000000507 0.000000129 -0.000000973 22 6 0.000000521 -0.000001894 0.000000322 23 6 0.000000095 -0.000001952 0.000000170 24 6 -0.000000559 -0.000001527 -0.000002698 25 6 0.000000394 -0.000001612 -0.000000847 26 6 -0.000001462 0.000001217 0.000000581 27 6 -0.000000154 0.000000264 -0.000001289 28 6 -0.000000336 0.000000309 -0.000001375 29 6 -0.000001125 0.000000602 0.000000658 30 6 0.000001060 0.000001675 -0.000000207 31 6 -0.000000603 0.000000721 0.000001284 32 1 0.000003098 -0.000002693 -0.000000939 33 1 0.000002070 -0.000000514 0.000000432 34 1 -0.000000253 -0.000000007 -0.000001042 35 1 -0.000000995 0.000001792 0.000000636 36 1 0.000000598 0.000001411 0.000001162 37 1 0.000000883 0.000000046 0.000000188 38 1 0.000001304 -0.000000991 -0.000000461 39 1 -0.000001254 -0.000002286 -0.000001267 40 1 -0.000001105 -0.000000827 -0.000000716 41 1 -0.000000910 -0.000000902 -0.000000276 42 1 -0.000000964 0.000000369 0.000000437 43 1 -0.000000221 0.000001684 0.000001376 44 1 0.000001389 0.000000345 0.000000955 45 1 0.000001305 0.000000347 0.000000986 46 1 -0.000001838 0.000000901 0.000000126 47 1 -0.000002323 0.000001630 0.000000659 48 1 -0.000001993 0.000001785 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001494 RMS 0.000000379 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 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= -1.51D-10 DEPred=-3.64D-10 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00230 0.00308 0.00432 0.00630 Eigenvalues --- 0.00734 0.00889 0.00960 0.01287 0.01383 Eigenvalues --- 0.01459 0.01632 0.01660 0.01826 0.01851 Eigenvalues --- 0.01905 0.01989 0.02076 0.02133 0.02156 Eigenvalues --- 0.02160 0.02189 0.02210 0.02285 0.02403 Eigenvalues --- 0.02445 0.02507 0.02565 0.02712 0.02807 Eigenvalues --- 0.02914 0.03180 0.03604 0.04262 0.04467 Eigenvalues --- 0.04738 0.04846 0.05144 0.05431 0.05465 Eigenvalues --- 0.05565 0.05736 0.06422 0.06628 0.06983 Eigenvalues --- 0.07716 0.07952 0.08759 0.09508 0.10962 Eigenvalues --- 0.11626 0.12384 0.13258 0.13421 0.13593 Eigenvalues --- 0.14097 0.14313 0.14749 0.14898 0.15186 Eigenvalues --- 0.15339 0.15717 0.15853 0.16049 0.16583 Eigenvalues --- 0.17288 0.17752 0.18230 0.18942 0.19551 Eigenvalues --- 0.20611 0.20817 0.21063 0.21194 0.21903 Eigenvalues --- 0.22171 0.22579 0.22687 0.22947 0.23138 Eigenvalues --- 0.23913 0.24079 0.25103 0.25966 0.26574 Eigenvalues --- 0.27086 0.27599 0.28811 0.29247 0.29934 Eigenvalues --- 0.30656 0.31137 0.32179 0.32928 0.33640 Eigenvalues --- 0.33813 0.34046 0.34423 0.34785 0.34890 Eigenvalues --- 0.35094 0.35349 0.35448 0.35502 0.35587 Eigenvalues --- 0.35665 0.35838 0.35957 0.36150 0.36441 Eigenvalues --- 0.37102 0.37388 0.38335 0.38616 0.39863 Eigenvalues --- 0.40687 0.41576 0.42910 0.43464 0.44220 Eigenvalues --- 0.44493 0.45437 0.45735 0.46600 0.46789 Eigenvalues --- 0.47701 0.47918 0.48308 0.48984 0.49668 Eigenvalues --- 0.50690 0.51523 0.51711 0.52813 0.58776 Eigenvalues --- 0.58898 0.64206 1.26014 Eigenvalue 1 is 1.18D-10 Eigenvector: D61 D67 D58 D62 D60 1 -0.20589 0.20534 -0.19759 -0.19615 -0.19098 D65 D59 D55 D57 D56 1 0.18791 -0.18785 -0.18649 -0.18267 -0.17675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-7.37754793D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07171 0.03603 0.63170 0.02067 0.23988 Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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3.10876 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13734 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D116 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.136389D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927825 6.677451 2 9 0 -2.006633 10.812453 2.835605 3 9 0 2.412504 9.468894 0.000284 4 8 0 1.072987 8.393384 4.471682 5 7 0 1.117145 11.170042 5.084228 6 7 0 2.152198 10.906916 5.913879 7 7 0 2.698847 12.551821 4.461751 8 7 0 -0.511452 7.358173 6.486302 9 7 0 3.789865 4.281596 11.978338 10 6 0 3.071506 11.760068 5.502100 11 6 0 1.463198 12.146024 4.227231 12 6 0 -0.104854 10.396219 5.145464 13 6 0 -0.064430 9.169046 4.193657 14 6 0 -1.365225 8.319593 4.372329 15 6 0 -1.373935 7.104416 3.433669 16 6 0 -1.499472 7.859417 5.800514 17 6 0 -2.209291 7.235669 8.040664 18 6 0 -0.890998 7.007038 7.765397 19 6 0 2.997844 4.743953 11.268252 20 6 0 0.109623 6.428805 8.681402 21 6 0 -0.108414 6.398263 10.064242 22 6 0 0.832819 5.843365 10.916333 23 6 0 2.017468 5.315899 10.389511 24 6 0 2.251197 5.348632 9.010407 25 6 0 1.300494 5.902360 8.167275 26 6 0 0.062703 9.652299 2.751562 27 6 0 1.188245 9.325196 1.997436 28 6 0 1.313649 9.799307 0.701845 29 6 0 0.353464 10.599928 0.105928 30 6 0 -0.775094 10.932403 0.846882 31 6 0 -0.898899 10.457701 2.141354 32 1 0 4.042828 11.817503 5.972690 33 1 0 0.793176 12.525540 3.469296 34 1 0 0.904149 7.946037 5.320583 35 1 0 -2.219752 8.957271 4.136016 36 1 0 -2.757819 7.022069 8.945882 37 1 0 -1.011563 6.825380 10.485910 38 1 0 0.658241 5.825198 11.985887 39 1 0 3.169858 4.940081 8.605236 40 1 0 1.475264 5.923993 7.098113 41 1 0 1.961440 8.705068 2.430499 42 1 0 0.486035 10.953368 -0.909328 43 1 0 -1.558323 11.555716 0.432448 44 1 0 -0.946310 11.045121 4.900994 45 1 0 -0.210026 10.061572 6.177805 46 1 0 -0.494885 6.482318 3.614800 47 1 0 -2.270650 6.503222 3.600054 48 1 0 -1.365166 7.426843 2.390102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904448 0.000000 3 F 8.728003 5.419684 0.000000 4 O 4.649057 4.244137 4.790034 0.000000 5 N 5.472014 3.865509 5.515283 2.843764 0.000000 6 N 5.994183 5.174994 6.091492 3.092324 1.352365 7 N 7.660733 5.273641 5.430573 4.464988 2.190564 8 N 2.553176 5.243586 7.421125 2.764200 4.375898 9 N 9.348824 12.642825 13.125508 8.979873 10.105586 10 C 7.269440 5.813404 5.996144 4.048506 2.083813 11 C 6.607098 3.969227 5.092670 3.780783 1.344149 12 C 4.096444 3.020838 5.802578 2.419222 1.447699 13 C 4.035578 2.883963 4.879498 1.404517 2.488618 14 C 2.848938 2.997879 5.891258 2.441351 3.846300 15 C 3.717691 3.808874 5.631697 2.954037 5.045705 16 C 1.733227 4.215248 7.178903 2.944225 4.280185 17 C 1.717993 6.318789 9.539183 4.985107 5.940117 18 C 2.539594 6.326822 8.790384 4.077714 5.343399 19 C 8.191563 11.531739 12.232530 7.950898 9.114483 20 C 3.986055 7.607118 9.481941 4.744405 6.036066 21 C 4.704282 8.679948 10.819753 6.054168 7.005170 22 C 6.078598 9.902145 11.610340 6.934970 7.903656 23 C 6.760584 10.171872 11.195511 6.736740 7.951579 24 C 6.292507 9.279581 9.908829 5.590950 7.112649 25 C 4.975486 7.966982 8.980895 4.462552 6.106331 26 C 5.265285 2.373851 3.622808 2.358888 2.976025 27 C 6.429408 3.622389 2.346930 2.646403 3.596776 28 C 7.599790 4.074760 1.344933 4.030658 4.595956 29 C 7.843680 3.614743 2.351605 4.944326 5.068699 30 C 6.923999 2.342242 3.608237 4.795956 4.646735 31 C 5.600122 1.354588 4.065380 3.685128 3.637632 32 H 8.070191 6.888208 6.621447 4.774680 3.125411 33 H 6.765037 3.342926 4.898914 4.261194 2.133151 34 H 4.126565 4.781643 5.735836 0.974300 3.239667 35 H 2.848935 2.275563 6.230878 3.357494 4.114650 36 H 2.453863 7.229576 10.618047 6.047648 6.865377 37 H 4.432326 8.684128 11.342873 6.555527 7.251597 38 H 6.777277 10.756482 12.649452 7.951784 8.741330 39 H 7.114968 9.724683 9.753407 5.780004 7.444700 40 H 4.914971 7.361359 7.988987 3.627376 5.630720 41 H 6.571632 4.511184 2.587052 2.247870 3.719034 42 H 8.877850 4.500864 2.596602 5.987762 6.030585 43 H 7.363404 2.555110 4.506558 5.765374 5.380142 44 H 4.130609 2.333291 6.146795 3.360591 2.075338 45 H 3.542174 3.868064 6.737263 2.709212 2.045972 46 H 4.208264 4.652160 5.516998 2.616226 5.170359 47 H 3.467209 4.384467 6.609499 3.938572 5.954757 48 H 4.613233 3.474522 4.914468 3.348398 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473955 6.432636 0.000000 9 N 9.129867 11.228803 7.624245 0.000000 10 C 1.320060 1.359438 5.760462 9.918933 0.000000 11 C 2.203381 1.321551 5.650324 11.284603 2.088278 12 C 2.438351 3.602058 3.345577 9.962209 3.475131 13 C 3.300423 4.376156 2.955555 9.967147 4.273115 14 C 4.630646 5.868256 2.474295 10.036520 5.726939 15 C 5.748396 6.878860 3.182269 10.375187 6.761320 16 C 4.757603 6.437143 1.302970 8.885009 6.016474 17 C 6.084723 8.072169 2.305148 7.760264 7.402791 18 C 5.281876 7.385505 1.379651 6.862024 6.589025 19 C 8.207712 10.362463 6.482002 1.159868 9.081839 20 C 5.646660 7.874062 2.463316 5.387436 6.877723 21 C 6.531756 8.782647 3.726329 4.831213 7.724894 22 C 7.239120 9.494581 4.871025 3.508717 8.326645 23 C 7.163024 9.378762 5.079504 2.595293 8.156292 24 C 6.363396 8.530919 4.247540 3.509228 7.354429 25 C 5.554167 7.739614 2.868486 4.831981 6.674757 26 C 3.992531 4.275656 4.420515 11.307943 4.589231 27 C 4.332386 4.331960 5.187298 11.481495 4.664541 28 C 5.394002 4.861276 6.538353 12.795939 5.475134 29 C 6.087855 5.318262 7.208761 13.881077 6.152427 30 C 5.851850 5.268592 6.681892 13.747051 6.095278 31 C 4.872672 4.765853 5.351239 12.525775 5.362359 32 H 2.099312 2.151382 6.394598 9.639590 1.080843 33 H 3.231543 2.148776 6.124218 12.220742 3.147861 34 H 3.267481 5.017149 1.925723 8.129033 4.390583 35 H 5.106453 6.100779 3.316511 10.930665 6.141602 36 H 6.956532 8.969994 3.347934 7.718688 8.263734 37 H 6.897231 9.102184 4.065815 5.634881 8.115477 38 H 8.057608 10.296803 5.827832 3.491394 9.115154 39 H 6.624361 8.679223 4.887648 3.492252 7.493421 40 H 5.166253 7.237103 2.525515 5.645480 6.257397 41 H 4.125343 4.412173 4.937495 10.680424 4.472136 42 H 7.023845 6.024954 8.283462 14.883540 6.960016 43 H 6.650939 5.945671 7.440729 14.656859 6.868657 44 H 3.262788 3.968658 4.036816 10.874990 4.124964 45 H 2.522770 4.196156 2.737588 9.113365 3.756318 46 H 5.645341 6.910580 3.002152 9.651478 6.643469 47 H 6.656417 7.875529 3.486566 10.576441 7.732453 48 H 6.074517 6.861001 4.184782 11.331425 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346217 1.553551 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839252 3.921323 2.560289 1.535517 0.000000 16 C 5.443127 2.968065 2.521202 1.506485 2.487518 17 C 7.220875 4.774925 4.810180 3.917144 4.683957 18 C 6.668586 4.355298 4.256151 3.668869 4.359654 19 C 10.330622 8.891758 8.888693 8.909282 9.277118 20 C 7.372814 5.318761 5.261090 4.931365 5.495097 21 C 8.341308 6.338615 6.491759 6.137504 6.787098 22 C 9.212219 7.410171 7.553779 7.333968 7.902549 23 C 9.215830 7.603547 7.587466 7.528032 7.942553 24 C 8.348907 6.779888 6.569533 6.589148 6.879271 25 C 7.384698 5.594739 5.322020 5.229788 5.568172 26 C 3.218330 2.512421 1.526216 2.538104 3.003482 27 C 3.606196 3.567811 2.533173 3.629265 3.682307 28 C 4.237663 4.702574 3.806453 4.778951 4.684912 29 C 4.539500 5.064433 4.351045 5.133810 5.126048 30 C 4.231972 4.383438 3.849075 4.427620 4.658708 31 C 3.575027 3.107888 2.562990 3.125095 3.624949 32 H 3.131939 4.461795 5.200851 6.636533 7.615848 33 H 1.080476 2.854821 3.539242 4.812915 5.838340 34 H 4.375825 2.655587 1.924541 2.487727 3.075457 35 H 4.872432 2.749973 2.166468 1.092105 2.154476 36 H 8.144788 5.732912 5.869198 4.953813 5.683873 37 H 8.579322 6.487941 6.781023 6.303461 7.067056 38 H 10.039798 8.262440 8.510136 8.263333 8.882937 39 H 8.602629 7.243148 6.914246 7.064388 7.216336 40 H 6.852428 5.129367 4.619187 4.608380 4.789518 41 H 3.913651 3.807965 2.725464 3.871175 3.833165 42 H 5.362975 6.109015 5.433900 6.185454 6.093893 43 H 4.886556 5.066511 4.698362 5.102200 5.371722 44 H 2.733437 1.090362 2.190363 2.807753 4.226707 45 H 3.308982 1.090311 2.180514 2.762013 4.198778 46 H 6.023846 4.220625 2.781883 2.169544 1.092036 47 H 6.795306 4.715335 3.510895 2.171498 1.092344 48 H 5.800461 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719573 1.400258 22 C 5.972909 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202700 4.266743 1.435425 2.792144 24 C 5.538499 4.939359 3.764804 2.453769 2.421024 25 C 4.155892 3.756639 2.486857 3.720075 1.399873 26 C 3.866643 6.243129 5.748522 10.258700 6.749527 27 C 4.882185 7.240854 6.554882 10.498116 7.363959 28 C 6.137853 8.534729 7.908919 11.833937 8.745472 29 C 6.585749 8.991440 8.551317 12.879545 9.539208 30 C 5.874218 8.214211 7.955362 12.693972 9.079913 31 C 4.527828 6.848393 6.598258 11.451279 7.747345 32 H 6.812721 8.022389 7.120184 8.897756 7.200367 33 H 5.697676 7.608873 7.193524 11.235540 8.050060 34 H 2.452596 4.194874 3.175120 7.071892 3.772050 35 H 2.120057 4.267353 4.329134 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822885 2.753565 2.729235 4.584729 2.161153 38 H 6.859490 5.077100 4.648593 2.675413 3.403666 39 H 6.179938 5.875689 4.633378 2.675763 3.403989 40 H 3.778714 4.023039 2.686531 4.593561 2.150956 41 H 4.904083 7.143394 6.283378 9.740145 6.905387 42 H 7.650931 10.059245 9.629153 13.898181 10.611100 43 H 6.517839 8.773341 8.654938 13.585780 9.854567 44 H 3.356163 5.095544 4.951159 9.787902 6.059443 45 H 2.579632 3.931034 3.509180 8.029953 4.423479 46 H 2.771813 4.805726 4.202344 8.590482 5.102817 47 H 2.697408 4.501029 4.416713 9.468543 5.611714 48 H 3.440360 5.716463 5.412474 10.249649 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005831 9.042375 8.997985 7.904695 6.702546 27 C 8.678802 9.581033 9.337504 8.131708 7.056580 28 C 10.062000 10.964325 10.697999 9.472048 8.421343 29 C 10.818288 11.820302 11.680838 10.510340 9.378131 30 C 10.293815 11.396383 11.419514 10.343117 9.121270 31 C 8.937341 10.064353 10.147681 9.121929 7.867668 32 H 7.958754 8.392502 8.116726 7.367764 6.879354 33 H 9.047082 10.005568 10.068127 9.183558 8.136024 34 H 5.091482 5.978188 5.818173 4.709124 3.526664 35 H 6.793389 8.061470 8.385691 7.534676 6.162440 36 H 2.942653 4.262007 5.272423 5.281552 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238912 9.026212 8.650750 7.392212 6.418926 42 H 11.896284 12.887150 12.719674 11.529527 10.419249 43 H 11.021480 12.176221 12.282699 11.252631 9.998041 44 H 6.996748 8.149102 8.469461 7.717597 6.493436 45 H 5.341773 6.429186 6.724701 6.024371 4.851670 46 H 6.461558 7.448721 7.319096 6.159446 4.927958 47 H 6.817038 7.974639 8.117538 7.145075 5.828689 48 H 7.844096 8.946237 8.938056 7.824672 6.542593 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384315 32 H 5.559242 5.492074 6.269238 7.036533 7.090112 33 H 3.050286 3.544665 3.919442 3.900458 3.445956 34 H 3.196754 3.609168 4.993500 5.876991 5.634913 35 H 2.758510 4.040214 4.998747 5.055826 4.099584 36 H 7.296784 8.316051 9.604897 10.031249 9.209545 37 H 8.304557 9.118247 10.487077 11.128996 10.480192 38 H 10.013697 10.597171 11.981348 12.807200 12.337562 39 H 8.131723 8.174292 9.461563 10.592648 10.567055 40 H 5.898144 6.137382 7.480402 8.486074 8.320227 41 H 2.146050 1.081634 2.145982 3.402898 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377243 2.162192 1.083384 44 H 2.752838 3.993133 4.928724 4.988013 4.059291 45 H 3.461362 4.469105 5.690036 6.121687 5.431058 46 H 3.332396 3.678416 4.770588 5.476001 5.248156 47 H 4.010132 4.742981 5.666655 5.989815 5.425337 48 H 2.668729 3.205906 3.956620 4.270785 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399130 0.000000 33 H 2.983706 4.162756 0.000000 34 H 4.434742 5.026410 4.940792 0.000000 35 H 2.823937 7.125602 4.717498 3.490637 0.000000 36 H 7.846066 8.836564 8.537608 5.235123 5.212421 37 H 9.101542 8.416491 9.218556 5.621959 6.806308 38 H 10.990887 9.139020 10.837209 6.998907 8.928224 39 H 9.422351 7.415613 9.463915 4.995814 8.072152 40 H 7.124648 6.526287 7.563991 2.752171 5.623871 41 H 3.367027 5.154275 4.127947 3.169634 4.522694 42 H 3.386795 7.794849 4.662446 6.930415 6.063100 43 H 2.135611 7.882621 3.961382 6.556479 4.572289 44 H 2.821865 5.161067 2.695776 3.633810 2.562413 45 H 4.113928 4.605664 3.796521 2.540020 3.070404 46 H 4.258866 7.390174 6.180679 2.647539 3.061409 47 H 4.432540 8.586675 6.758138 3.888609 2.512409 48 H 3.076586 7.833213 5.640904 3.742603 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291905 4.957375 4.303540 0.000000 40 H 4.747527 4.298136 4.956574 2.472075 0.000000 41 H 8.219130 8.789859 10.064661 7.332310 5.455030 42 H 11.095172 12.212065 13.878557 11.571061 9.507486 43 H 9.719635 11.124169 13.085639 11.528955 9.238508 44 H 5.985618 7.000126 8.945271 8.242315 6.075960 45 H 4.836535 5.447492 7.241171 6.598917 4.561439 46 H 5.816583 6.899044 8.475647 6.380697 4.040628 47 H 5.392997 7.007432 8.908440 7.556083 5.157886 48 H 6.714282 8.125818 9.936727 8.085687 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475958 5.984970 4.539072 0.000000 45 H 4.538466 7.176855 6.087652 1.771928 0.000000 46 H 3.518055 6.435854 6.082568 4.762063 4.411484 47 H 4.911879 6.909242 6.005733 4.906644 4.853125 48 H 3.563958 5.171997 4.573544 4.424020 4.756347 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729720 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4731161301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306596846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000040 0.000009 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3661 3511. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 0.000002067 0.000001119 2 9 0.000000496 0.000001815 0.000001122 3 9 -0.000001591 -0.000000572 -0.000000698 4 8 -0.000000476 -0.000000554 -0.000000193 5 7 0.000001646 -0.000000723 0.000000367 6 7 0.000001729 -0.000000969 -0.000000292 7 7 0.000002475 -0.000001294 -0.000000595 8 7 -0.000000427 0.000000224 0.000000103 9 7 0.000000163 -0.000002952 -0.000001759 10 6 0.000001836 -0.000001976 -0.000000665 11 6 0.000001833 -0.000000330 0.000000036 12 6 0.000000984 0.000000584 0.000000335 13 6 -0.000000236 0.000000174 0.000000445 14 6 -0.000000662 0.000001236 0.000000855 15 6 -0.000001760 0.000001370 0.000000392 16 6 -0.000000313 0.000001356 0.000000584 17 6 0.000000354 0.000001097 0.000000808 18 6 -0.000000057 0.000000521 0.000000499 19 6 -0.000000709 -0.000002350 -0.000002165 20 6 -0.000000185 -0.000000324 -0.000000467 21 6 0.000000356 -0.000000437 0.000000137 22 6 0.000000711 -0.000001104 -0.000000582 23 6 0.000000324 -0.000001958 -0.000001060 24 6 -0.000000524 -0.000001893 -0.000000760 25 6 -0.000000520 -0.000000979 -0.000000840 26 6 -0.000000493 0.000000608 0.000000089 27 6 -0.000000951 -0.000000058 0.000000071 28 6 -0.000000766 -0.000000014 -0.000000497 29 6 -0.000000872 0.000000940 0.000000306 30 6 -0.000000587 0.000001308 0.000001178 31 6 -0.000000103 0.000001342 0.000000481 32 1 0.000002268 -0.000002405 -0.000001022 33 1 0.000001744 -0.000000017 0.000000275 34 1 -0.000000503 -0.000000094 -0.000000573 35 1 -0.000000086 0.000001704 0.000001152 36 1 0.000000425 0.000001488 0.000001012 37 1 0.000000967 0.000000245 0.000000315 38 1 0.000000847 -0.000001081 -0.000000491 39 1 -0.000001041 -0.000002150 -0.000001629 40 1 -0.000001003 -0.000000948 -0.000000839 41 1 -0.000001041 -0.000000687 -0.000000595 42 1 -0.000000969 0.000000823 0.000000220 43 1 -0.000000070 0.000001812 0.000001173 44 1 0.000001329 0.000000852 0.000000931 45 1 0.000001213 0.000000150 0.000000387 46 1 -0.000001990 0.000000691 0.000000051 47 1 -0.000002023 0.000001953 0.000000747 48 1 -0.000001905 0.000001507 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002952 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000601 RMS 0.000000127 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 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= -6.78D-11 DEPred=-1.14D-10 R= 5.96D-01 Trust test= 5.96D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00040 0.00187 0.00249 Eigenvalues --- 0.00392 0.00455 0.00598 0.00940 0.01066 Eigenvalues --- 0.01338 0.01418 0.01476 0.01590 0.01739 Eigenvalues --- 0.01774 0.01851 0.01903 0.01975 0.02074 Eigenvalues --- 0.02082 0.02128 0.02185 0.02197 0.02255 Eigenvalues --- 0.02323 0.02382 0.02436 0.02586 0.02756 Eigenvalues --- 0.02818 0.02980 0.03264 0.03983 0.04161 Eigenvalues --- 0.04379 0.04618 0.05023 0.05241 0.05371 Eigenvalues --- 0.05456 0.05829 0.06068 0.06563 0.07058 Eigenvalues --- 0.07349 0.07710 0.08068 0.09307 0.10360 Eigenvalues --- 0.11076 0.11525 0.12467 0.12917 0.13276 Eigenvalues --- 0.13399 0.13739 0.14198 0.14810 0.15075 Eigenvalues --- 0.15508 0.15621 0.15774 0.15828 0.16159 Eigenvalues --- 0.16353 0.17054 0.17687 0.18668 0.19115 Eigenvalues --- 0.19419 0.19839 0.20739 0.21449 0.21498 Eigenvalues --- 0.21843 0.22013 0.22537 0.22668 0.23429 Eigenvalues --- 0.24015 0.24306 0.24527 0.25114 0.26160 Eigenvalues --- 0.27255 0.27370 0.27663 0.28955 0.29199 Eigenvalues --- 0.30375 0.31477 0.32018 0.32800 0.33129 Eigenvalues --- 0.33282 0.34018 0.34204 0.34421 0.34597 Eigenvalues --- 0.34861 0.35058 0.35257 0.35345 0.35460 Eigenvalues --- 0.35565 0.35677 0.35811 0.36140 0.36336 Eigenvalues --- 0.36471 0.37137 0.37658 0.38546 0.38742 Eigenvalues --- 0.40374 0.40464 0.41434 0.41879 0.43339 Eigenvalues --- 0.44931 0.45291 0.45703 0.46143 0.46380 Eigenvalues --- 0.47290 0.48160 0.48839 0.49188 0.50623 Eigenvalues --- 0.51441 0.51682 0.53053 0.54583 0.58650 Eigenvalues --- 0.60406 0.62367 1.25524 Eigenvalue 1 is 2.40D-13 Eigenvector: D64 D66 D68 D63 D65 1 0.30537 0.28376 0.27339 0.21939 0.19778 D67 D17 D106 D50 D13 1 0.18741 -0.18680 -0.16691 -0.16100 0.15579 Eigenvalue 2 is 3.15D-06 Eigenvector: D13 D12 D18 D9 D30 1 0.33143 0.23337 -0.19880 -0.19605 -0.18627 D32 D19 D76 D75 D17 1 -0.18614 -0.17614 0.16954 0.16948 -0.15994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-1.09972748D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.56461 0.19787 -0.00380 0.19355 0.04777 Iteration 1 RMS(Cart)= 0.00017611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00003 0.00003 3.27536 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 -0.00001 -0.00001 2.54155 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 -0.00001 -0.00001 2.54007 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00001 0.00001 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00001 0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95521 0.00000 0.00000 0.00002 0.00002 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00002 0.00002 2.84686 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78673 R32 2.71256 0.00000 0.00000 -0.00001 -0.00001 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00000 0.00000 -0.00001 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 -0.00002 -0.00001 2.63594 R45 2.61784 0.00000 0.00000 -0.00002 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00002 0.00002 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00002 -0.00002 1.56332 A2 1.86054 0.00000 0.00000 0.00004 0.00004 1.86058 A3 1.91280 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11308 0.00000 0.00000 -0.00002 -0.00002 2.11306 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78839 A7 1.78573 0.00000 0.00000 0.00001 0.00001 1.78574 A8 1.95764 0.00000 0.00000 -0.00001 -0.00001 1.95763 A9 2.00890 0.00000 0.00000 -0.00001 -0.00001 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00000 0.00001 0.00001 2.15149 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00004 0.00004 2.20989 A15 1.95449 0.00000 0.00000 -0.00003 -0.00003 1.95446 A16 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A17 1.86036 0.00000 0.00000 0.00002 0.00002 1.86038 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00003 0.00003 1.91790 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89706 A21 1.91350 0.00000 0.00000 -0.00002 -0.00002 1.91348 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86967 0.00000 0.00000 0.00001 0.00001 1.86969 A24 1.91498 0.00000 0.00000 -0.00001 -0.00001 1.91497 A25 1.90811 0.00000 0.00000 -0.00001 -0.00001 1.90810 A26 1.92755 0.00000 0.00000 0.00001 0.00001 1.92756 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94416 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00002 0.00002 1.88998 A33 1.92289 0.00000 0.00000 0.00002 0.00002 1.92291 A34 1.92527 0.00000 0.00000 -0.00001 -0.00001 1.92525 A35 1.92878 0.00000 0.00000 -0.00003 -0.00002 1.92876 A36 1.89865 0.00000 0.00000 0.00001 0.00001 1.89865 A37 1.89670 0.00000 0.00000 0.00002 0.00002 1.89672 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98480 A40 2.14645 0.00000 0.00000 -0.00002 -0.00002 2.14643 A41 2.15185 0.00000 0.00000 0.00001 0.00001 2.15186 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 -0.00001 -0.00001 2.24731 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11335 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 -0.00001 -0.00001 2.10029 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A58 2.09282 0.00000 0.00000 -0.00003 -0.00003 2.09280 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 -0.00001 -0.00001 2.08527 A65 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A66 2.09926 0.00000 0.00000 -0.00001 -0.00001 2.09925 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08886 0.00000 0.00000 0.00001 0.00001 2.08887 A71 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A72 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 -0.00001 -0.00001 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 -0.00001 -0.00001 2.10259 A77 2.11860 0.00000 0.00000 0.00001 0.00001 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 -0.00001 -0.00001 2.11825 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00001 0.00001 2.05171 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14153 0.00000 0.00000 0.00004 0.00004 3.14156 A85 3.14186 0.00000 0.00000 0.00003 0.00002 3.14188 D1 0.00027 0.00000 0.00000 0.00003 0.00003 0.00029 D2 3.12760 0.00000 0.00000 0.00012 0.00012 3.12772 D3 0.00806 0.00000 0.00000 -0.00001 -0.00001 0.00805 D4 -3.11312 0.00000 0.00000 -0.00003 -0.00003 -3.11315 D5 1.26510 0.00000 0.00000 -0.00001 -0.00001 1.26509 D6 -0.84829 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94936 0.00000 0.00000 -0.00002 -0.00002 -2.94938 D8 0.00506 0.00000 0.00000 0.00002 0.00002 0.00508 D9 3.08671 0.00000 0.00000 -0.00003 -0.00003 3.08667 D10 -0.00605 0.00000 0.00000 -0.00004 -0.00004 -0.00609 D11 -3.14006 0.00000 0.00000 0.00002 0.00002 -3.14004 D12 -3.08136 0.00000 0.00000 0.00002 0.00002 -3.08134 D13 0.06782 0.00000 0.00000 0.00008 0.00008 0.06790 D14 -1.58220 0.00000 0.00000 -0.00005 -0.00005 -1.58225 D15 2.55938 0.00000 0.00000 -0.00002 -0.00002 2.55936 D16 0.51571 0.00000 0.00000 -0.00002 -0.00002 0.51569 D17 1.48647 0.00000 0.00000 -0.00012 -0.00012 1.48635 D18 -0.65514 0.00000 0.00000 -0.00009 -0.00009 -0.65522 D19 -2.69881 0.00000 0.00000 -0.00008 -0.00009 -2.69889 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00084 0.00000 0.00000 -0.00003 -0.00003 -0.00087 D23 -3.13532 0.00000 0.00000 -0.00002 -0.00001 -3.13533 D24 0.00409 0.00000 0.00000 0.00004 0.00004 0.00413 D25 3.13775 0.00000 0.00000 -0.00003 -0.00003 3.13772 D26 -0.00854 0.00000 0.00000 -0.00003 -0.00004 -0.00857 D27 -3.13582 0.00000 0.00000 -0.00013 -0.00013 -3.13595 D28 0.01516 0.00000 0.00000 0.00003 0.00003 0.01519 D29 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D30 0.95313 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0.00000 -0.00003 -0.00003 -0.02875 D49 -3.13847 0.00000 0.00000 0.00002 0.00002 -3.13844 D50 2.04350 0.00000 0.00000 -0.00005 -0.00005 2.04345 D51 -1.06624 0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13100 0.00000 0.00000 -0.00006 -0.00007 -2.13107 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00712 0.00000 0.00000 -0.00008 -0.00007 1.00705 D55 3.10356 0.00000 0.00000 -0.00007 -0.00006 3.10350 D56 -1.08915 0.00000 0.00000 -0.00009 -0.00009 -1.08924 D57 -1.13147 0.00000 0.00000 -0.00007 -0.00007 -1.13154 D58 0.96497 0.00000 0.00000 -0.00006 -0.00005 0.96492 D59 3.05544 0.00000 0.00000 -0.00009 -0.00008 3.05536 D60 3.08509 0.00000 0.00000 -0.00008 -0.00008 3.08501 D61 -1.10165 0.00000 0.00000 -0.00007 -0.00007 -1.10172 D62 0.98882 0.00000 0.00000 -0.00010 -0.00010 0.98872 D63 2.36970 0.00000 0.00000 0.00000 0.00000 2.36970 D64 -0.78751 0.00000 0.00000 0.00010 0.00010 -0.78741 D65 -1.76452 0.00000 0.00000 0.00000 -0.00001 -1.76453 D66 1.36145 0.00000 0.00000 0.00010 0.00010 1.36155 D67 0.30967 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84754 0.00000 0.00000 0.00010 0.00010 -2.84744 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00002 0.00002 3.13764 D71 3.10447 0.00000 0.00000 0.00002 0.00002 3.10449 D72 -0.02643 0.00000 0.00000 0.00004 0.00004 -0.02639 D73 2.83194 0.00000 0.00000 0.00002 0.00002 2.83196 D74 -0.30743 0.00000 0.00000 0.00001 0.00001 -0.30742 D75 -0.32084 0.00000 0.00000 0.00000 0.00000 -0.32084 D76 2.82299 0.00000 0.00000 -0.00002 -0.00002 2.82297 D77 3.13263 0.00000 0.00000 0.00002 0.00002 3.13265 D78 -0.02747 0.00000 0.00000 0.00003 0.00003 -0.02744 D79 -0.01118 0.00000 0.00000 0.00003 0.00003 -0.01115 D80 3.11190 0.00000 0.00000 0.00005 0.00004 3.11195 D81 -3.13627 0.00000 0.00000 -0.00001 -0.00001 -3.13628 D82 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00120 D83 0.00751 0.00000 0.00000 -0.00003 -0.00003 0.00748 D84 -3.14062 0.00000 0.00000 -0.00001 0.00000 -3.14063 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 -0.00002 -0.00002 3.13920 D87 -3.11606 0.00000 0.00000 -0.00002 -0.00002 -3.11608 D88 0.01588 0.00000 0.00000 -0.00003 -0.00003 0.01585 D89 3.13794 0.00000 0.00000 0.00002 0.00002 3.13796 D90 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00037 D91 0.00599 0.00000 0.00000 0.00003 0.00002 0.00601 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D94 0.00322 0.00000 0.00000 -0.00004 -0.00004 0.00319 D95 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D96 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13504 0.00000 0.00000 -0.00002 -0.00002 -3.13506 D99 3.13839 0.00000 0.00000 0.00003 0.00003 3.13842 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00006 0.00006 -3.10962 D102 0.02725 0.00000 0.00000 0.00005 0.00006 0.02731 D103 0.00177 0.00000 0.00000 0.00001 0.00001 0.00178 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 -0.00006 -0.00006 -0.02216 D106 3.10876 0.00000 0.00000 -0.00005 -0.00005 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13914 0.00000 0.00000 -0.00004 -0.00004 3.13910 D110 -0.00045 0.00000 0.00000 -0.00002 -0.00002 -0.00047 D111 0.00225 0.00000 0.00000 -0.00003 -0.00003 0.00221 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 0.00000 0.00004 0.00004 -3.14037 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00067 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00005 -0.00005 3.14111 D119 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14034 D120 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 0.00005 0.00005 -0.00869 D124 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000851 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-7.846968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992995 7.927685 6.677382 2 9 0 -2.006707 10.812388 2.835604 3 9 0 2.412584 9.469167 0.000361 4 8 0 1.072928 8.393311 4.471626 5 7 0 1.117145 11.169846 5.084304 6 7 0 2.152098 10.906642 5.914047 7 7 0 2.699010 12.551443 4.461901 8 7 0 -0.511493 7.358093 6.486236 9 7 0 3.790054 4.281909 11.978255 10 6 0 3.071525 11.759691 5.502303 11 6 0 1.463357 12.145739 4.227278 12 6 0 -0.104907 10.396110 5.145465 13 6 0 -0.064488 9.168967 4.193612 14 6 0 -1.365302 8.319516 4.372265 15 6 0 -1.374037 7.104375 3.433570 16 6 0 -1.499533 7.859279 5.800441 17 6 0 -2.209314 7.235649 8.040621 18 6 0 -0.891015 7.007046 7.765350 19 6 0 2.997974 4.744247 11.268223 20 6 0 0.109624 6.428889 8.681386 21 6 0 -0.108382 6.398404 10.064235 22 6 0 0.832898 5.843585 10.916334 23 6 0 2.017545 5.316133 10.389510 24 6 0 2.251232 5.348785 9.010395 25 6 0 1.300492 5.902432 8.167257 26 6 0 0.062645 9.652282 2.751539 27 6 0 1.188221 9.325254 1.997428 28 6 0 1.313679 9.799470 0.701889 29 6 0 0.353498 10.600119 0.105994 30 6 0 -0.775094 10.932517 0.846926 31 6 0 -0.898943 10.457713 2.141365 32 1 0 4.042817 11.817053 5.972974 33 1 0 0.793399 12.525281 3.469300 34 1 0 0.904125 7.945928 5.320522 35 1 0 -2.219823 8.957221 4.135971 36 1 0 -2.757808 7.022105 8.945875 37 1 0 -1.011548 6.825495 10.485889 38 1 0 0.658354 5.825478 11.985893 39 1 0 3.169900 4.940252 8.605226 40 1 0 1.475226 5.924023 7.098089 41 1 0 1.961412 8.705103 2.430462 42 1 0 0.486120 10.953653 -0.909223 43 1 0 -1.558292 11.555884 0.432515 44 1 0 -0.946294 11.045079 4.900943 45 1 0 -0.210189 10.061459 6.177790 46 1 0 -0.494962 6.482285 3.614607 47 1 0 -2.270733 6.503165 3.599999 48 1 0 -1.365366 7.426860 2.390022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904440 0.000000 3 F 8.728061 5.419684 0.000000 4 O 4.649075 4.244131 4.790027 0.000000 5 N 5.471997 3.865602 5.515156 2.843673 0.000000 6 N 5.994067 5.175070 6.091459 3.092252 1.352360 7 N 7.660706 5.273796 5.430267 4.464784 2.190547 8 N 2.553199 5.243561 7.421147 2.764185 4.375766 9 N 9.348834 12.642692 13.125358 8.979748 10.105180 10 C 7.269352 5.813527 5.996004 4.048358 2.083805 11 C 6.607122 3.969373 5.092337 3.780590 1.344145 12 C 4.096455 3.020858 5.802506 2.419207 1.447694 13 C 4.035597 2.883961 4.879484 1.404511 2.488595 14 C 2.848944 2.997855 5.891321 2.441369 3.846286 15 C 3.717685 3.808831 5.631844 2.954074 5.045688 16 C 1.733244 4.215250 7.178950 2.944231 4.280153 17 C 1.717991 6.318727 9.539199 4.985080 5.939952 18 C 2.539600 6.326751 8.790384 4.077673 5.343183 19 C 8.191570 11.531619 12.232427 7.950799 9.114093 20 C 3.986060 7.607042 9.481936 4.744364 6.035790 21 C 4.704303 8.679861 10.819723 6.054124 7.004875 22 C 6.078622 9.902048 11.610286 6.934910 7.903317 23 C 6.760593 10.171770 11.195453 6.736667 7.951219 24 C 6.292503 9.279496 9.908799 5.590882 7.112320 25 C 4.975481 7.966916 8.980898 4.462505 6.106051 26 C 5.265303 2.373843 3.622806 2.358894 2.976032 27 C 6.429442 3.622384 2.346924 2.646406 3.596718 28 C 7.599837 4.074764 1.344929 4.030652 4.595881 29 C 7.843728 3.614747 2.351605 4.944323 5.068661 30 C 6.924039 2.342251 3.608235 4.795958 4.646749 31 C 5.600138 1.354586 4.065382 3.685125 3.637669 32 H 8.070069 6.888336 6.621354 4.774546 3.125407 33 H 6.765091 3.343077 4.898482 4.260983 2.133133 34 H 4.126614 4.781669 5.735837 0.974305 3.239571 35 H 2.848948 2.275526 6.230935 3.357509 4.114657 36 H 2.453864 7.229509 10.618064 6.047615 6.865183 37 H 4.432345 8.684037 11.342838 6.555489 7.251332 38 H 6.777309 10.756375 12.649379 7.951720 8.740977 39 H 7.114957 9.724596 9.753374 5.779927 7.444362 40 H 4.914942 7.361300 7.989020 3.627332 5.630471 41 H 6.571671 4.511181 2.587033 2.247881 3.718955 42 H 8.877910 4.500874 2.596595 5.987757 6.030531 43 H 7.363461 2.555132 4.506551 5.765380 5.380161 44 H 4.130722 2.333290 6.146646 3.360572 2.075323 45 H 3.542117 3.868020 6.737239 2.709264 2.045983 46 H 4.208317 4.652097 5.517070 2.616253 5.170311 47 H 3.467161 4.384451 6.609691 3.938585 5.954728 48 H 4.613183 3.474429 4.914713 3.348489 5.237553 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473736 6.432429 0.000000 9 N 9.129327 11.228141 7.624204 0.000000 10 C 1.320065 1.359439 5.760226 9.918239 0.000000 11 C 2.203387 1.321545 5.650175 11.284104 2.088283 12 C 2.438326 3.602037 3.345524 9.961988 3.475112 13 C 3.300404 4.376077 2.955537 9.967021 4.273067 14 C 4.630595 5.868208 2.474308 10.036486 5.726885 15 C 5.748359 6.878788 3.182314 10.375249 6.761261 16 C 4.757493 6.437069 1.302968 8.884970 6.016367 17 C 6.084440 8.071960 2.305147 7.760281 7.402517 18 C 5.281544 7.385214 1.379639 6.862023 6.588682 19 C 8.207182 10.361839 6.481971 1.159868 9.081173 20 C 5.646250 7.873668 2.463309 5.387433 6.877272 21 C 6.531312 8.782225 3.726336 4.831235 7.724404 22 C 7.238627 9.494074 4.871026 3.508744 8.326073 23 C 7.162518 9.378201 5.079486 2.595288 8.155679 24 C 6.362938 8.530392 4.247510 3.509187 7.353863 25 C 5.553765 7.739177 2.868461 4.831948 6.674280 26 C 3.992579 4.275616 4.420509 11.307819 4.589252 27 C 4.332407 4.331790 5.187306 11.481366 4.664490 28 C 5.394012 4.861089 6.538366 12.795794 5.475076 29 C 6.087890 5.318178 7.208775 13.880933 6.152433 30 C 5.851909 5.268621 6.681902 13.746915 6.095345 31 C 4.872732 4.765905 5.351230 12.525640 5.362431 32 H 2.099318 2.151392 6.394333 9.638759 1.080846 33 H 3.231538 2.148789 6.124090 12.220288 3.147870 34 H 3.267344 5.016932 1.925724 8.128901 4.390382 35 H 5.106416 6.100785 3.316526 10.930626 6.141585 36 H 6.956205 8.969753 3.347932 7.718711 8.263415 37 H 6.896821 9.101821 4.065826 5.634924 8.115041 38 H 8.057097 10.296278 5.827837 3.491448 9.114561 39 H 6.623910 8.678658 4.887609 3.492182 7.492833 40 H 5.165908 7.236700 2.525464 5.645440 6.256974 41 H 4.125349 4.411930 4.937509 10.680306 4.472032 42 H 7.023867 6.024847 8.283483 14.883388 6.960006 43 H 6.650992 5.945730 7.440751 14.656726 6.868733 44 H 3.262756 3.968644 4.036839 10.874824 4.124945 45 H 2.522755 4.196157 2.737538 9.113207 3.756317 46 H 5.645289 6.910430 3.002259 9.651613 6.643360 47 H 6.656340 7.875461 3.486573 10.576497 7.732370 48 H 6.074552 6.860990 4.184829 11.331517 6.938711 11 12 13 14 15 11 C 0.000000 12 C 2.522642 0.000000 13 C 3.346135 1.553557 0.000000 14 C 4.760495 2.549250 1.563841 0.000000 15 C 5.839190 3.921326 2.560297 1.535511 0.000000 16 C 5.443097 2.968079 2.521217 1.506493 2.487510 17 C 7.220740 4.774827 4.810143 3.917137 4.683999 18 C 6.668372 4.355172 4.256096 3.668862 4.359713 19 C 10.330153 8.891547 8.888585 8.909263 9.277202 20 C 7.372520 5.318610 5.261032 4.931369 5.495189 21 C 8.341001 6.338452 6.491699 6.137511 6.787193 22 C 9.211846 7.409987 7.553705 7.333973 7.902653 23 C 9.215408 7.603354 7.587381 7.528028 7.942653 24 C 8.348506 6.779718 6.569456 6.589143 6.879364 25 C 7.384365 5.594597 5.321961 5.229791 5.568264 26 C 3.218250 2.512416 1.526215 2.538119 3.003507 27 C 3.605977 3.567779 2.533166 3.629302 3.682387 28 C 4.237423 4.702523 3.806443 4.779001 4.685022 29 C 4.539351 5.064388 4.351038 5.133858 5.126146 30 C 4.231944 4.383414 3.849075 4.427656 4.658770 31 C 3.575042 3.107877 2.562986 3.125106 3.624967 32 H 3.131948 4.461778 5.200812 6.636473 7.615787 33 H 1.080475 2.854794 3.539131 4.812878 5.838260 34 H 4.375653 2.655595 1.924568 2.487782 3.075520 35 H 4.872453 2.749973 2.166478 1.092112 2.154474 36 H 8.144632 5.732793 5.869156 4.953812 5.683933 37 H 8.579065 6.487790 6.780968 6.303462 7.067133 38 H 10.039415 8.262247 8.510057 8.263338 8.883042 39 H 8.602195 7.242976 6.914162 7.064378 7.216427 40 H 6.852113 5.129243 4.619131 4.608373 4.789596 41 H 3.913386 3.807942 2.725462 3.871214 3.833246 42 H 5.362808 6.108961 5.433894 6.185512 6.094012 43 H 4.886565 5.066487 4.698369 5.102249 5.371798 44 H 2.733440 1.090359 2.190364 2.807803 4.226736 45 H 3.309000 1.090308 2.180536 2.761987 4.198766 46 H 6.023711 4.220627 2.781872 2.169551 1.092036 47 H 6.795260 4.715325 3.510896 2.171482 1.092344 48 H 5.800431 4.242366 2.824917 2.173965 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431278 0.000000 18 C 2.226536 1.365996 0.000000 19 C 7.734833 6.613648 5.702159 0.000000 20 C 3.596561 2.537502 1.474676 4.227565 0.000000 21 C 4.716926 3.034782 2.503564 3.719580 1.400260 22 C 5.972908 4.411646 3.775477 2.453553 2.420888 23 C 6.316406 5.202706 4.266747 1.435420 2.792145 24 C 5.538468 4.939350 3.764795 2.453748 2.421023 25 C 4.155864 3.756626 2.486847 3.720058 1.399875 26 C 3.866660 6.243100 5.748481 10.258600 6.749486 27 C 4.882213 7.240847 6.554863 10.498023 7.363939 28 C 6.137893 8.534731 7.908905 11.833830 8.745452 29 C 6.585792 8.991439 8.551299 12.879436 9.539182 30 C 5.874259 8.214200 7.955335 12.693864 9.079877 31 C 4.527847 6.848357 6.598209 11.451166 7.747290 32 H 6.812590 8.022067 7.119794 8.896963 7.199848 33 H 5.697660 7.608776 7.193345 11.235117 8.049807 34 H 2.452632 4.194870 3.175092 7.071783 3.772008 35 H 2.120083 4.267343 4.329122 9.789973 5.699086 36 H 3.489681 1.079783 2.208797 6.611427 2.940073 37 H 4.822889 2.753580 2.729253 4.584747 2.161146 38 H 6.859493 5.077132 4.648617 2.675431 3.403671 39 H 6.179898 5.875676 4.633364 2.675730 3.403987 40 H 3.778663 4.023004 2.686498 4.593545 2.150949 41 H 4.904112 7.143398 6.283372 9.740065 6.905384 42 H 7.650984 10.059256 9.629144 13.898070 10.611080 43 H 6.517896 8.773342 8.654920 13.585674 9.854537 44 H 3.356262 5.095542 4.951120 9.787747 6.059367 45 H 2.579612 3.930883 3.509032 8.029793 4.423329 46 H 2.771848 4.805846 4.202487 8.590647 5.103001 47 H 2.697357 4.501048 4.416748 9.468618 5.611783 48 H 3.440340 5.716474 5.412522 10.249761 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407630 1.399692 0.000000 24 C 2.789275 2.426747 1.399155 0.000000 25 C 2.414423 2.789182 2.407555 1.386115 0.000000 26 C 8.005778 9.042309 8.997912 7.904636 6.702510 27 C 8.678767 9.580979 9.337445 8.131667 7.056564 28 C 10.061959 10.964263 10.697931 9.472005 8.421329 29 C 10.818240 11.820233 11.680765 10.510294 9.378114 30 C 10.293759 11.396309 11.419436 10.343063 9.121242 31 C 8.937272 10.064270 10.147593 9.121859 7.867621 32 H 7.958179 8.391824 8.116001 7.367102 6.878805 33 H 9.046822 10.005246 10.067753 9.183197 8.135728 34 H 5.091444 5.978129 5.818089 4.709035 3.526596 35 H 6.793382 8.061461 8.385676 7.534663 6.162436 36 H 2.942650 4.262017 5.272420 5.281538 4.281321 37 H 1.084392 2.133403 3.385685 3.873433 3.402003 38 H 2.146835 1.083859 2.157607 3.408531 3.873015 39 H 3.873248 3.408638 2.157053 1.083980 2.147625 40 H 3.395713 3.872732 3.390736 2.142428 1.083567 41 H 8.238895 9.026177 8.650706 7.392185 6.418925 42 H 11.896239 12.887081 12.719602 11.529484 10.419238 43 H 11.021427 12.176149 12.282624 11.252581 9.998019 44 H 6.996661 8.148987 8.469329 7.717482 6.493356 45 H 5.341609 6.429020 6.724545 6.024246 4.851561 46 H 6.461747 7.448917 7.319284 6.159621 4.928134 47 H 6.817116 7.974731 8.117624 7.145148 5.828753 48 H 7.844187 8.946347 8.938180 7.824801 6.542715 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405787 1.385295 0.000000 29 C 2.825226 2.428903 1.384947 0.000000 30 C 2.443023 2.785957 2.380716 1.390392 0.000000 31 C 1.394877 2.378956 2.720490 2.394081 1.384323 32 H 5.559284 5.492062 6.269224 7.036580 7.090207 33 H 3.050133 3.544357 3.919094 3.900204 3.445855 34 H 3.196781 3.609184 4.993508 5.877009 5.634941 35 H 2.758518 4.040244 4.998793 5.055869 4.099617 36 H 7.296752 8.316042 9.604898 10.031247 9.209531 37 H 8.304503 9.118209 10.487032 11.128942 10.480131 38 H 10.013621 10.597105 11.981269 12.807113 12.337472 39 H 8.131661 8.174245 9.461516 10.592600 10.566998 40 H 5.898118 6.137384 7.480412 8.486080 8.320216 41 H 2.146055 1.081633 2.145963 3.402885 3.867483 42 H 3.908206 3.404886 2.147714 1.083162 2.162213 43 H 3.410133 3.868850 3.377243 2.162185 1.083384 44 H 2.752776 3.993037 4.928597 4.987884 4.059191 45 H 3.461367 4.469114 5.690018 6.121651 5.431020 46 H 3.332370 3.678429 4.770621 5.476022 5.248152 47 H 4.010171 4.743077 5.666805 5.989967 5.425451 48 H 2.668784 3.206062 3.956810 4.270931 3.875461 31 32 33 34 35 31 C 0.000000 32 H 6.399220 0.000000 33 H 2.983667 4.162774 0.000000 34 H 4.434767 5.026200 4.940624 0.000000 35 H 2.823943 7.125579 4.717522 3.490691 0.000000 36 H 7.846027 8.836185 8.537499 5.235111 5.212416 37 H 9.101470 8.415975 9.218346 5.621937 6.806294 38 H 10.990792 9.138312 10.836880 6.998848 8.928214 39 H 9.422280 7.414926 9.463517 4.995708 8.072137 40 H 7.124615 6.525811 7.563703 2.752090 5.623861 41 H 3.367023 5.154209 4.127615 3.169646 4.522726 42 H 3.386804 7.794882 4.662177 6.930431 6.063155 43 H 2.135624 7.882722 3.961344 6.556516 4.572336 44 H 2.821792 5.161048 2.695762 3.633846 2.562462 45 H 4.113894 4.605661 3.796515 2.540095 3.070341 46 H 4.258834 7.390066 6.180517 2.647610 3.061416 47 H 4.432592 8.586578 6.758097 3.888636 2.512419 48 H 3.076597 7.833248 5.640834 3.742707 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726922 2.457361 0.000000 39 H 6.291890 4.957372 4.303533 0.000000 40 H 4.747491 4.298125 4.956573 2.472082 0.000000 41 H 8.219132 8.789842 10.064615 7.332275 5.455046 42 H 11.095183 12.212013 13.878468 11.571016 9.507500 43 H 9.719634 11.124110 13.085550 11.528902 9.238504 44 H 5.985598 7.000054 8.945147 8.242189 6.075888 45 H 4.836355 5.447325 7.240992 6.598804 4.561354 46 H 5.816725 6.899214 8.475846 6.380859 4.040785 47 H 5.393044 7.007490 8.908537 7.556155 5.157930 48 H 6.714308 8.125877 9.936831 8.085828 5.700296 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950461 2.518445 0.000000 44 H 4.475882 5.984830 4.538976 0.000000 45 H 4.538505 7.176811 6.087600 1.771919 0.000000 46 H 3.518081 6.435891 6.082580 4.762084 4.411518 47 H 4.911965 6.909426 6.005872 4.906687 4.853072 48 H 3.564125 5.172165 4.573608 4.424008 4.756336 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774664 1.771143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319019 0.0729750 0.0655487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4888992704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4464423350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000267 -0.000015 -0.000011 Rot= 1.000000 0.000000 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3645 3504. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2932 913. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011010 0.000002044 -0.000000967 2 9 0.000000020 0.000003684 0.000000756 3 9 -0.000000222 -0.000002683 -0.000002416 4 8 0.000002807 -0.000007806 -0.000001272 5 7 -0.000002870 -0.000009842 0.000005097 6 7 0.000008495 0.000004947 -0.000003286 7 7 0.000013282 0.000000002 -0.000003832 8 7 -0.000002276 0.000006042 -0.000005312 9 7 -0.000000061 -0.000002429 -0.000000710 10 6 -0.000000126 -0.000002042 0.000002859 11 6 -0.000004421 0.000001857 0.000007142 12 6 -0.000002671 0.000002627 -0.000008070 13 6 -0.000008770 -0.000001722 0.000010882 14 6 0.000003327 -0.000001004 0.000004325 15 6 -0.000004648 0.000003251 -0.000002363 16 6 -0.000006617 0.000012554 -0.000006362 17 6 -0.000000327 0.000000682 0.000004767 18 6 -0.000004225 -0.000007952 0.000013926 19 6 0.000001357 -0.000003885 0.000000329 20 6 0.000001221 -0.000003385 -0.000001212 21 6 0.000002945 -0.000001215 -0.000002493 22 6 -0.000005066 0.000002276 -0.000002280 23 6 0.000001928 -0.000003517 -0.000005814 24 6 -0.000000227 -0.000000466 -0.000001586 25 6 -0.000001990 0.000002845 0.000001175 26 6 0.000005131 -0.000003125 0.000002957 27 6 0.000000312 -0.000002847 0.000003093 28 6 -0.000005264 0.000004699 -0.000004382 29 6 0.000001766 0.000000988 0.000000328 30 6 -0.000000130 0.000001504 0.000006315 31 6 -0.000002605 0.000003690 -0.000007843 32 1 -0.000000192 -0.000001843 -0.000002933 33 1 0.000004270 0.000001514 -0.000001808 34 1 -0.000004366 0.000005787 -0.000006011 35 1 0.000003028 -0.000001962 0.000004497 36 1 0.000000936 0.000000741 -0.000000768 37 1 0.000000991 0.000001471 0.000002469 38 1 -0.000000039 -0.000001602 0.000000504 39 1 -0.000000576 -0.000003607 -0.000001885 40 1 0.000000432 -0.000002079 -0.000001677 41 1 -0.000000533 -0.000000808 0.000001812 42 1 -0.000001857 0.000000869 0.000000615 43 1 -0.000001714 0.000000294 0.000001322 44 1 -0.000001653 0.000001094 0.000000895 45 1 0.000003878 -0.000000849 0.000001115 46 1 -0.000001580 0.000001151 0.000000422 47 1 -0.000001614 0.000000606 -0.000000251 48 1 -0.000000497 -0.000000546 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013926 RMS 0.000004045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011162 RMS 0.000002442 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 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= 4.55D-09 DEPred=-7.85D-11 R=-5.80D+01 Trust test=-5.80D+01 RLast= 5.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00000 0.00172 0.00204 0.00311 Eigenvalues --- 0.00384 0.00583 0.00734 0.00966 0.01045 Eigenvalues --- 0.01255 0.01358 0.01427 0.01608 0.01758 Eigenvalues --- 0.01805 0.01828 0.01908 0.01950 0.02003 Eigenvalues --- 0.02094 0.02110 0.02150 0.02166 0.02239 Eigenvalues --- 0.02258 0.02337 0.02374 0.02425 0.02748 Eigenvalues --- 0.02826 0.03073 0.03317 0.03683 0.04258 Eigenvalues --- 0.04460 0.04662 0.04810 0.05058 0.05418 Eigenvalues --- 0.05502 0.05525 0.06160 0.06227 0.06645 Eigenvalues --- 0.07276 0.07625 0.07887 0.08573 0.10000 Eigenvalues --- 0.10744 0.11594 0.12747 0.13053 0.13259 Eigenvalues --- 0.13367 0.13741 0.14131 0.14689 0.14958 Eigenvalues --- 0.15439 0.15596 0.15689 0.15839 0.15868 Eigenvalues --- 0.16207 0.17138 0.17632 0.18281 0.19089 Eigenvalues --- 0.19238 0.19779 0.20383 0.21166 0.21561 Eigenvalues --- 0.21721 0.22182 0.22528 0.22568 0.23415 Eigenvalues --- 0.23907 0.23943 0.24233 0.24599 0.25933 Eigenvalues --- 0.26412 0.27392 0.27789 0.28395 0.29018 Eigenvalues --- 0.30256 0.30788 0.31234 0.32258 0.32925 Eigenvalues --- 0.33084 0.33618 0.34311 0.34480 0.34556 Eigenvalues --- 0.34791 0.35029 0.35260 0.35424 0.35464 Eigenvalues --- 0.35511 0.35669 0.35776 0.35955 0.36491 Eigenvalues --- 0.36522 0.37038 0.37549 0.38314 0.38737 Eigenvalues --- 0.39267 0.40909 0.41690 0.42177 0.42698 Eigenvalues --- 0.44081 0.44720 0.45213 0.45726 0.46014 Eigenvalues --- 0.47198 0.47688 0.48453 0.48617 0.49860 Eigenvalues --- 0.50783 0.51553 0.51906 0.52924 0.58027 Eigenvalues --- 0.58839 0.63098 1.25270 Eigenvalue 1 is 8.87D-12 Eigenvector: D74 D73 D64 D63 D50 1 -0.24400 -0.18796 0.18352 0.16720 -0.16630 D37 D66 D48 D38 D31 1 0.16321 0.16300 -0.16082 0.16075 0.15761 Eigenvalue 2 is 4.42D-06 Eigenvector: D13 D12 D18 D19 D9 1 0.37038 0.25707 -0.24396 -0.21823 -0.21522 D17 D32 D89 D91 D30 1 -0.20146 -0.15054 0.14873 0.14715 -0.14263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-2.91773241D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01320 0.19023 0.15443 0.05424 0.58790 Iteration 1 RMS(Cart)= 0.00014557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 -0.00001 -0.00003 0.00001 -0.00002 3.27533 R2 3.24653 0.00000 0.00000 -0.00001 -0.00001 3.24652 R3 2.55980 0.00000 0.00000 0.00001 0.00001 2.55981 R4 2.54155 0.00000 0.00001 0.00000 0.00001 2.54156 R5 2.65414 0.00000 0.00001 0.00001 0.00002 2.65417 R6 1.84117 -0.00001 -0.00001 0.00000 -0.00002 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54007 0.00001 0.00001 0.00000 0.00001 2.54008 R9 2.73575 0.00001 0.00001 0.00000 0.00001 2.73576 R10 2.49456 0.00000 -0.00001 0.00000 -0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56896 R12 2.49736 0.00001 0.00001 0.00000 0.00001 2.49737 R13 2.46225 0.00000 0.00000 0.00001 0.00001 2.46226 R14 2.60714 0.00001 0.00002 -0.00001 0.00001 2.60715 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93580 0.00000 -0.00001 -0.00001 -0.00002 2.93578 R19 2.06048 0.00000 0.00001 0.00000 0.00001 2.06049 R20 2.06038 0.00000 0.00000 0.00000 0.00001 2.06039 R21 2.95523 -0.00001 -0.00002 0.00000 -0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 -0.00001 0.00001 2.90170 R24 2.84686 0.00000 -0.00002 0.00000 -0.00001 2.84685 R25 2.06379 -0.00001 -0.00001 0.00001 -0.00001 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78673 0.00000 -0.00001 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00001 0.00001 0.00002 2.71257 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00001 0.00000 0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00001 0.00000 2.64402 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00002 0.00001 2.63383 R44 2.63594 0.00001 0.00001 0.00001 0.00002 2.63596 R45 2.61783 0.00001 0.00002 0.00000 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61717 0.00000 -0.00001 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 -0.00001 -0.00002 0.00000 -0.00002 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00001 0.00002 0.00000 0.00002 1.56334 A2 1.86058 -0.00001 -0.00004 0.00000 -0.00004 1.86054 A3 1.91281 -0.00001 -0.00002 0.00001 -0.00001 1.91280 A4 2.11306 0.00001 0.00002 -0.00001 0.00001 2.11307 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78839 0.00001 0.00001 -0.00001 0.00000 1.78839 A7 1.78574 0.00000 -0.00001 0.00000 -0.00002 1.78572 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00890 0.00000 0.00001 0.00001 0.00002 2.00892 A10 2.12277 0.00000 0.00000 -0.00001 0.00000 2.12277 A11 2.15149 0.00000 -0.00001 -0.00001 -0.00002 2.15148 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14435 0.00000 0.00002 0.00001 0.00003 2.14438 A14 2.20989 -0.00001 -0.00003 0.00000 -0.00004 2.20985 A15 1.95446 0.00001 0.00003 0.00001 0.00004 1.95450 A16 1.90055 0.00000 0.00001 0.00001 0.00002 1.90057 A17 1.86038 0.00000 -0.00002 -0.00001 -0.00003 1.86035 A18 1.93137 0.00000 0.00000 0.00000 0.00001 1.93137 A19 1.91790 0.00000 -0.00003 -0.00001 -0.00003 1.91787 A20 1.89706 0.00000 0.00001 -0.00001 0.00000 1.89706 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D122 0.00070 0.00000 0.00001 0.00001 0.00001 0.00071 D123 -0.00869 0.00000 -0.00005 0.00000 -0.00005 -0.00874 D124 -3.13974 0.00000 -0.00004 -0.00001 -0.00005 -3.13979 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-4.289880D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927824 6.677416 2 9 0 -2.006671 10.812425 2.835656 3 9 0 2.412411 9.468954 0.000200 4 8 0 1.073009 8.393385 4.471645 5 7 0 1.117167 11.170003 5.084295 6 7 0 2.152187 10.906810 5.913963 7 7 0 2.698967 12.551678 4.461836 8 7 0 -0.511444 7.358154 6.486275 9 7 0 3.789838 4.281670 11.978407 10 6 0 3.071548 11.759909 5.502197 11 6 0 1.463297 12.145955 4.227292 12 6 0 -0.104850 10.396200 5.145467 13 6 0 -0.064423 9.169046 4.193642 14 6 0 -1.365208 8.319577 4.372292 15 6 0 -1.373895 7.104418 3.433615 16 6 0 -1.499460 7.859395 5.800476 17 6 0 -2.209285 7.235678 8.040628 18 6 0 -0.890992 7.007041 7.765371 19 6 0 2.997837 4.744032 11.268304 20 6 0 0.109624 6.428823 8.681392 21 6 0 -0.108439 6.398266 10.064230 22 6 0 0.832797 5.843407 10.916340 23 6 0 2.017475 5.315978 10.389540 24 6 0 2.251228 5.348713 9.010436 25 6 0 1.300522 5.902410 8.167287 26 6 0 0.062691 9.652323 2.751553 27 6 0 1.188229 9.325247 1.997394 28 6 0 1.313574 9.799355 0.701797 29 6 0 0.353357 10.599954 0.105907 30 6 0 -0.775183 10.932413 0.846891 31 6 0 -0.898945 10.457709 2.141367 32 1 0 4.042868 11.817280 5.972800 33 1 0 0.793304 12.525527 3.469354 34 1 0 0.904191 7.946038 5.320549 35 1 0 -2.219744 8.957246 4.135973 36 1 0 -2.757809 7.022086 8.945848 37 1 0 -1.011600 6.825365 10.485892 38 1 0 0.658200 5.825242 11.985891 39 1 0 3.169905 4.940179 8.605282 40 1 0 1.475305 5.924033 7.098128 41 1 0 1.961446 8.705130 2.430437 42 1 0 0.485891 10.953392 -0.909352 43 1 0 -1.558444 11.555700 0.432483 44 1 0 -0.946297 11.045118 4.900995 45 1 0 -0.210058 10.061529 6.177797 46 1 0 -0.494857 6.482309 3.614757 47 1 0 -2.270619 6.503225 3.599964 48 1 0 -1.365096 7.426857 2.390049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904357 0.000000 3 F 8.727988 5.419688 0.000000 4 O 4.649071 4.244131 4.790060 0.000000 5 N 5.471972 3.865566 5.515366 2.843748 0.000000 6 N 5.994100 5.175035 6.091613 3.092283 1.352364 7 N 7.660697 5.273755 5.430609 4.464890 2.190564 8 N 2.553179 5.243541 7.421158 2.764223 4.375856 9 N 9.348829 12.642792 13.125649 8.979912 10.105498 10 C 7.269364 5.813473 5.996241 4.048417 2.083803 11 C 6.607080 3.969336 5.092687 3.780717 1.344151 12 C 4.096417 3.020827 5.802600 2.419227 1.447701 13 C 4.035566 2.883947 4.879509 1.404524 2.488623 14 C 2.848943 2.997835 5.891236 2.441356 3.846305 15 C 3.717721 3.808842 5.631650 2.954028 5.045703 16 C 1.733232 4.215188 7.178901 2.944237 4.280161 17 C 1.717987 6.318695 9.539187 4.985115 5.940042 18 C 2.539595 6.326752 8.790414 4.077729 5.343325 19 C 8.191570 11.531698 12.232652 7.950931 9.114384 20 C 3.986055 7.607056 9.482000 4.744426 6.035979 21 C 4.704277 8.679883 10.819820 6.054199 7.005094 22 C 6.078593 9.902080 11.610422 6.934997 7.903559 23 C 6.760588 10.171817 11.195605 6.736759 7.951465 24 C 6.292517 9.279535 9.908922 5.590961 7.112531 25 C 4.975496 7.966936 8.980972 4.462565 6.106226 26 C 5.265263 2.373851 3.622810 2.358895 2.976065 27 C 6.429410 3.622398 2.346925 2.646424 3.596823 28 C 7.599766 4.074763 1.344934 4.030680 4.596035 29 C 7.843628 3.614748 2.351603 4.944342 5.068798 30 C 6.923935 2.342252 3.608234 4.795969 4.646830 31 C 5.600066 1.354591 4.065380 3.685137 3.637705 32 H 8.070100 6.888275 6.621555 4.774578 3.125402 33 H 6.765053 3.343075 4.898896 4.261153 2.133159 34 H 4.126597 4.781630 5.735862 0.974297 3.239618 35 H 2.848934 2.275503 6.230837 3.357505 4.114679 36 H 2.453858 7.229477 10.618049 6.047654 6.865293 37 H 4.432324 8.684062 11.342934 6.555566 7.251536 38 H 6.777268 10.756410 12.649533 7.951812 8.741233 39 H 7.114982 9.724650 9.753514 5.780014 7.444582 40 H 4.914989 7.361332 7.989068 3.627389 5.630630 41 H 6.571656 4.511191 2.587054 2.247896 3.719055 42 H 8.877790 4.500869 2.596598 5.987777 6.030691 43 H 7.363312 2.555113 4.506558 5.765381 5.380243 44 H 4.130595 2.333273 6.146788 3.360599 2.075350 45 H 3.542115 3.868020 6.737299 2.709229 2.045968 46 H 4.208284 4.652148 5.516999 2.616232 5.170361 47 H 3.467260 4.384409 6.609434 3.938576 5.954759 48 H 4.613270 3.474515 4.914376 3.348369 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.473861 6.432557 0.000000 9 N 9.129723 11.228618 7.624257 0.000000 10 C 1.320058 1.359436 5.760355 9.918734 0.000000 11 C 2.203386 1.321553 5.650279 11.284483 2.088273 12 C 2.438346 3.602059 3.345566 9.962186 3.475120 13 C 3.300407 4.376122 2.955558 9.967162 4.273077 14 C 4.630615 5.868238 2.474303 10.036542 5.726898 15 C 5.748353 6.878814 3.182285 10.375236 6.761256 16 C 4.757536 6.437101 1.302973 8.885022 6.016402 17 C 6.084600 8.072084 2.305141 7.760267 7.402668 18 C 5.281747 7.385401 1.379646 6.862032 6.588887 19 C 8.207552 10.362271 6.482012 1.159867 9.081627 20 C 5.646511 7.873925 2.463314 5.387444 6.877554 21 C 6.531624 8.782530 3.726333 4.831213 7.724745 22 C 7.238965 9.494425 4.871028 3.508718 8.326460 23 C 7.162844 9.378564 5.079507 2.595296 8.156068 24 C 6.363206 8.530706 4.247540 3.509238 7.354189 25 C 5.553991 7.739430 2.868486 4.831990 6.674543 26 C 3.992565 4.275662 4.420520 11.307978 4.589246 27 C 4.332444 4.331935 5.187331 11.481579 4.664559 28 C 5.394108 4.861326 6.538375 12.796041 5.475224 29 C 6.087977 5.318386 7.208762 13.881151 6.152560 30 C 5.851954 5.268734 6.681881 13.747088 6.095404 31 C 4.872739 4.765948 5.351227 12.525793 5.362435 32 H 2.099307 2.151377 6.394468 9.639333 1.080844 33 H 3.231552 2.148780 6.124208 12.220654 3.147859 34 H 3.267385 5.017024 1.925759 8.129061 4.390449 35 H 5.106450 6.100807 3.316520 10.930684 6.141600 36 H 6.956398 8.969903 3.347924 7.718676 8.263601 37 H 6.897120 9.102099 4.065827 5.634872 8.115358 38 H 8.057458 10.296654 5.827835 3.491393 9.114977 39 H 6.624170 8.678989 4.887650 3.492266 7.493165 40 H 5.166089 7.236924 2.525518 5.645489 6.257190 41 H 4.125377 4.412081 4.937546 10.680531 4.472103 42 H 7.023983 6.025105 8.283460 14.883624 6.960176 43 H 6.651051 5.945857 7.440699 14.656875 6.868808 44 H 3.262797 3.968694 4.036820 10.874970 4.124978 45 H 2.522758 4.196163 2.737559 9.113342 3.756310 46 H 5.645299 6.910520 3.002165 9.651531 6.643397 47 H 6.656378 7.875493 3.486602 10.576519 7.732397 48 H 6.074481 6.860955 4.184795 11.331467 6.938631 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346199 1.553548 0.000000 14 C 4.760529 2.549248 1.563827 0.000000 15 C 5.839236 3.921319 2.560283 1.535514 0.000000 16 C 5.443110 2.968056 2.521197 1.506486 2.487527 17 C 7.220818 4.774883 4.810161 3.917141 4.683981 18 C 6.668517 4.355263 4.256140 3.668872 4.359678 19 C 10.330495 8.891727 8.888701 8.909302 9.277166 20 C 7.372722 5.318726 5.261084 4.931371 5.495127 21 C 8.341231 6.338590 6.491761 6.137513 6.787127 22 C 9.212112 7.410134 7.553777 7.333977 7.902583 23 C 9.215693 7.603501 7.587462 7.528043 7.942595 24 C 8.348761 6.779839 6.569527 6.589160 6.879313 25 C 7.384573 5.594696 5.322014 5.229800 5.568212 26 C 3.218339 2.512419 1.526217 2.538090 3.003465 27 C 3.606175 3.567823 2.533188 3.629263 3.682294 28 C 4.237695 4.702590 3.806461 4.778928 4.684869 29 C 4.539592 5.064448 4.351048 5.133773 5.125993 30 C 4.232090 4.383448 3.849076 4.427583 4.658662 31 C 3.575115 3.107891 2.562989 3.125065 3.624919 32 H 3.131935 4.461784 5.200806 6.636478 7.615763 33 H 1.080479 2.854832 3.539244 4.812950 5.838360 34 H 4.375741 2.655581 1.924546 2.487749 3.075470 35 H 4.872474 2.749990 2.166471 1.092108 2.154469 36 H 8.144725 5.732865 5.869176 4.953811 5.683900 37 H 8.579270 6.487927 6.781032 6.303476 7.067089 38 H 10.039694 8.262403 8.510132 8.263340 8.882969 39 H 8.602472 7.243101 6.914243 7.064403 7.216384 40 H 6.852310 5.129333 4.619189 4.608398 4.789562 41 H 3.913581 3.807977 2.725483 3.871186 3.833163 42 H 5.363081 6.109032 5.433902 6.185411 6.093830 43 H 4.886706 5.066517 4.698355 5.102149 5.371662 44 H 2.733471 1.090364 2.190364 2.807772 4.226719 45 H 3.308991 1.090312 2.180506 2.761995 4.198757 46 H 6.023823 4.220630 2.781895 2.169545 1.092034 47 H 6.795298 4.715335 3.510892 2.171496 1.092346 48 H 5.800444 4.242351 2.824876 2.173991 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431287 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734876 6.613646 5.702169 0.000000 20 C 3.596577 2.537505 1.474673 4.227577 0.000000 21 C 4.716931 3.034761 2.503547 3.719574 1.400260 22 C 5.972914 4.411621 3.775460 2.453549 2.420885 23 C 6.316432 5.202705 4.266747 1.435429 2.792148 24 C 5.538504 4.939366 3.764808 2.453779 2.421027 25 C 4.155898 3.756646 2.486861 3.720083 1.399875 26 C 3.866632 6.243105 5.748513 10.258725 6.749529 27 C 4.882195 7.240862 6.554907 10.498189 7.363999 28 C 6.137845 8.534718 7.908932 11.834023 8.745508 29 C 6.585720 8.991401 8.551305 12.879604 9.539218 30 C 5.874182 8.214155 7.955333 12.693997 9.079901 31 C 4.527796 6.848340 6.598227 11.451288 7.747326 32 H 6.812632 8.022245 7.120020 8.897487 7.200163 33 H 5.697692 7.608849 7.193491 11.235446 8.050004 34 H 2.452626 4.194899 3.175146 7.071915 3.772074 35 H 2.120061 4.267346 4.329136 9.790019 5.699098 36 H 3.489684 1.079780 2.208791 6.611413 2.940080 37 H 4.822898 2.753566 2.729246 4.584724 2.161159 38 H 6.859493 5.077096 4.648595 2.675415 3.403669 39 H 6.179946 5.875699 4.633385 2.675774 3.403994 40 H 3.778724 4.023049 2.686537 4.593569 2.150959 41 H 4.904111 7.143426 6.283425 9.740241 6.905451 42 H 7.650897 10.059200 9.629139 13.898249 10.611110 43 H 6.517783 8.773258 8.654886 13.585784 9.854533 44 H 3.356172 5.095514 4.951139 9.787875 6.059418 45 H 2.579598 3.930965 3.509126 8.029920 4.423430 46 H 2.771815 4.805742 4.202364 8.590535 5.102846 47 H 2.697431 4.501083 4.416766 9.468623 5.611774 48 H 3.440371 5.716489 5.412496 10.249689 6.538491 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407630 1.399700 0.000000 24 C 2.789278 2.426755 1.399157 0.000000 25 C 2.414422 2.789183 2.407557 1.386118 0.000000 26 C 8.005837 9.042381 8.997995 7.904706 6.702556 27 C 8.678848 9.581082 9.337559 8.131762 7.056628 28 C 10.062042 10.964377 10.698061 9.472111 8.421395 29 C 10.818301 11.820324 11.680873 10.510380 9.378160 30 C 10.293802 11.396376 11.419519 10.343129 9.121276 31 C 8.937323 10.064336 10.147673 9.121926 7.867663 32 H 7.958572 8.392276 8.116449 7.367467 6.879093 33 H 9.047036 10.005493 10.068027 9.183452 8.135940 34 H 5.091515 5.978214 5.818186 4.709127 3.526672 35 H 6.793395 8.061475 8.385700 7.534686 6.162450 36 H 2.942633 4.261991 5.272417 5.281552 4.281341 37 H 1.084394 2.133384 3.385679 3.873437 3.402011 38 H 2.146829 1.083860 2.157618 3.408541 3.873018 39 H 3.873253 3.408649 2.157058 1.083983 2.147632 40 H 3.395719 3.872734 3.390734 2.142422 1.083568 41 H 8.238983 9.026287 8.650827 7.392286 6.418996 42 H 11.896298 12.887175 12.719715 11.529572 10.419281 43 H 11.021442 12.176189 12.282684 11.252625 9.998028 44 H 6.996731 8.149071 8.469423 7.717558 6.493405 45 H 5.341740 6.429144 6.724651 6.024318 4.851617 46 H 6.461585 7.448757 7.319141 6.159494 4.928001 47 H 6.817094 7.974705 8.117614 7.145153 5.828763 48 H 7.844121 8.946267 8.938090 7.824705 6.542625 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405790 1.385302 0.000000 29 C 2.825231 2.428912 1.384940 0.000000 30 C 2.443030 2.785969 2.380709 1.390392 0.000000 31 C 1.394890 2.378969 2.720484 2.394074 1.384315 32 H 5.559252 5.492090 6.269333 7.036676 7.090243 33 H 3.050301 3.544633 3.919447 3.900533 3.446081 34 H 3.196759 3.609190 4.993520 5.877004 5.634921 35 H 2.758489 4.040201 4.998705 5.055766 4.099524 36 H 7.296757 8.316056 9.604883 10.031205 9.209483 37 H 8.304565 9.118292 10.487114 11.129003 10.480175 38 H 10.013700 10.597219 11.981397 12.807218 12.337548 39 H 8.131742 8.174353 9.461640 10.592704 10.567081 40 H 5.898164 6.137439 7.480463 8.486115 8.320247 41 H 2.146057 1.081636 2.145988 3.402903 3.867498 42 H 3.908209 3.404895 2.147711 1.083159 2.162207 43 H 3.410133 3.868860 3.377242 2.162195 1.083384 44 H 2.752823 3.993126 4.928712 4.987999 4.059278 45 H 3.461357 4.469126 5.690059 6.121698 5.431055 46 H 3.332412 3.678442 4.770593 5.475993 5.248150 47 H 4.010106 4.742960 5.666594 5.989731 5.425259 48 H 2.668699 3.205859 3.956541 4.270706 3.875339 31 32 33 34 35 31 C 0.000000 32 H 6.399206 0.000000 33 H 2.983811 4.162755 0.000000 34 H 4.434748 5.026255 4.940743 0.000000 35 H 2.823889 7.125591 4.717570 3.490663 0.000000 36 H 7.846009 8.836408 8.537579 5.235143 5.212414 37 H 9.101522 8.416345 9.218532 5.622004 6.806321 38 H 10.990865 9.138805 10.837134 6.998934 8.928227 39 H 9.422361 7.415291 9.463799 4.995811 8.072167 40 H 7.124659 6.526033 7.563918 2.752174 5.623890 41 H 3.367036 5.154235 4.127873 3.169662 4.522695 42 H 3.386792 7.795025 4.662529 6.930427 6.063032 43 H 2.135605 7.882781 3.961549 6.556479 4.572211 44 H 2.821850 5.161083 2.695815 3.633817 2.562447 45 H 4.113915 4.605656 3.796536 2.540025 3.070396 46 H 4.258869 7.390076 6.180694 2.647558 3.061407 47 H 4.432486 8.586597 6.758166 3.888643 2.512392 48 H 3.076557 7.833134 5.640924 3.742598 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726882 2.457331 0.000000 39 H 6.291909 4.957379 4.303547 0.000000 40 H 4.747531 4.298144 4.956577 2.472075 0.000000 41 H 8.219160 8.789930 10.064736 7.332390 5.455105 42 H 11.095122 12.212071 13.878577 11.571124 9.507530 43 H 9.719544 11.124124 13.085599 11.528966 9.238513 44 H 5.985583 7.000118 8.945238 8.242278 6.075941 45 H 4.836462 5.447468 7.241130 6.598868 4.561396 46 H 5.816600 6.899072 8.475681 6.380751 4.040678 47 H 5.393056 7.007490 8.908503 7.556165 5.157961 48 H 6.714313 8.125849 9.936754 8.085724 5.700207 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950474 2.518452 0.000000 44 H 4.475954 5.984956 4.539054 0.000000 45 H 4.538497 7.176869 6.087638 1.771926 0.000000 46 H 3.518092 6.435838 6.082547 4.762082 4.411474 47 H 4.911879 6.909143 6.005633 4.906658 4.853109 48 H 3.563915 5.171909 4.573488 4.424031 4.756327 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774654 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319023 0.0729724 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4748304592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4323740581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000295 0.000011 0.000024 Rot= 1.000000 0.000001 -0.000003 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3671 3559. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001922 0.000001858 -0.000001978 2 9 0.000002190 0.000002874 -0.000002172 3 9 -0.000001634 0.000000034 -0.000001062 4 8 -0.000004023 0.000002842 -0.000002706 5 7 -0.000003024 -0.000003703 -0.000004995 6 7 0.000000390 0.000001373 -0.000001855 7 7 -0.000000943 -0.000001192 -0.000000537 8 7 -0.000000534 0.000003001 -0.000005961 9 7 0.000001512 -0.000003858 -0.000000677 10 6 0.000010749 -0.000002782 0.000001935 11 6 -0.000000127 0.000000922 0.000000876 12 6 -0.000000556 0.000002231 0.000004616 13 6 0.000004452 -0.000000832 -0.000002799 14 6 -0.000001785 0.000001967 0.000003002 15 6 -0.000004155 -0.000001068 -0.000001145 16 6 -0.000000365 0.000000601 0.000002540 17 6 -0.000000052 0.000000451 0.000004389 18 6 -0.000000605 -0.000001414 0.000002163 19 6 -0.000003350 0.000000556 -0.000005429 20 6 0.000001066 -0.000001309 0.000000502 21 6 0.000000528 0.000003190 -0.000000716 22 6 0.000003709 -0.000002886 -0.000001719 23 6 0.000000126 -0.000003808 -0.000001044 24 6 -0.000001033 -0.000002517 0.000002433 25 6 -0.000002191 -0.000001122 0.000000289 26 6 0.000002535 0.000001906 -0.000005228 27 6 -0.000008382 0.000000501 0.000005353 28 6 0.000003216 -0.000002285 0.000000568 29 6 -0.000001550 0.000002309 -0.000000829 30 6 -0.000003927 0.000000985 0.000003913 31 6 0.000002752 -0.000001650 0.000004553 32 1 0.000001602 -0.000001980 -0.000000969 33 1 0.000003535 -0.000002272 0.000001698 34 1 -0.000001501 -0.000000630 0.000000618 35 1 0.000001937 0.000000735 0.000002591 36 1 -0.000000473 0.000001694 0.000001645 37 1 0.000000477 -0.000000320 -0.000000940 38 1 0.000000927 -0.000001486 -0.000000730 39 1 -0.000001738 -0.000001697 -0.000001315 40 1 -0.000000802 -0.000000043 -0.000001306 41 1 -0.000001335 -0.000000242 -0.000001209 42 1 -0.000000823 0.000000974 -0.000000905 43 1 0.000000251 0.000002662 0.000000199 44 1 0.000003478 0.000000270 0.000000699 45 1 0.000001300 0.000000579 0.000000383 46 1 -0.000000723 0.000000305 0.000000510 47 1 -0.000001013 0.000002732 0.000000764 48 1 -0.000002009 0.000001546 0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010749 RMS 0.000002479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006701 RMS 0.000001345 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 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= -3.41D-09 DEPred=-4.29D-09 R= 7.94D-01 Trust test= 7.94D-01 RLast= 5.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00012 0.00189 0.00264 0.00317 Eigenvalues --- 0.00492 0.00547 0.00732 0.01010 0.01125 Eigenvalues --- 0.01220 0.01359 0.01455 0.01602 0.01783 Eigenvalues --- 0.01831 0.01849 0.01965 0.01979 0.02073 Eigenvalues --- 0.02118 0.02138 0.02167 0.02193 0.02266 Eigenvalues --- 0.02288 0.02333 0.02390 0.02485 0.02721 Eigenvalues --- 0.02818 0.02972 0.03343 0.03709 0.04213 Eigenvalues --- 0.04370 0.04573 0.04905 0.04995 0.05411 Eigenvalues --- 0.05522 0.05671 0.06230 0.06329 0.06549 Eigenvalues --- 0.07223 0.07669 0.07800 0.08284 0.10233 Eigenvalues --- 0.11021 0.12036 0.12626 0.12787 0.12923 Eigenvalues --- 0.13545 0.13954 0.14065 0.14726 0.15097 Eigenvalues --- 0.15394 0.15609 0.15759 0.15888 0.16167 Eigenvalues --- 0.16759 0.17093 0.18096 0.18256 0.19056 Eigenvalues --- 0.19441 0.20084 0.20774 0.21053 0.21641 Eigenvalues --- 0.22075 0.22186 0.22449 0.22935 0.23275 Eigenvalues --- 0.23811 0.24102 0.24676 0.25326 0.25709 Eigenvalues --- 0.26398 0.27313 0.27758 0.28530 0.28816 Eigenvalues --- 0.29754 0.30312 0.30910 0.32125 0.32932 Eigenvalues --- 0.33492 0.33898 0.34214 0.34544 0.34643 Eigenvalues --- 0.34782 0.34853 0.35220 0.35424 0.35461 Eigenvalues --- 0.35579 0.35698 0.35711 0.36100 0.36508 Eigenvalues --- 0.36786 0.37382 0.37421 0.38523 0.38843 Eigenvalues --- 0.40174 0.41019 0.41940 0.42725 0.42998 Eigenvalues --- 0.43544 0.44454 0.44973 0.45691 0.46278 Eigenvalues --- 0.46922 0.47469 0.48053 0.48578 0.49342 Eigenvalues --- 0.50752 0.51151 0.51541 0.52429 0.58057 Eigenvalues --- 0.58652 0.63836 1.24759 Eigenvalue 1 is 1.07D-11 Eigenvector: D74 D48 D50 D76 D73 1 0.25813 0.19836 0.19019 0.18532 0.17599 D106 D32 D31 D52 D28 1 0.15988 -0.15671 -0.15559 0.15077 0.14974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-8.07221982D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.23190 -0.04003 0.64335 0.34216 0.28643 Iteration 1 RMS(Cart)= 0.00042962 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00002 0.00005 0.00003 3.27537 R2 3.24652 0.00000 0.00001 0.00012 0.00013 3.24666 R3 2.55981 0.00000 -0.00001 -0.00003 -0.00004 2.55976 R4 2.54156 0.00000 0.00000 -0.00006 -0.00006 2.54149 R5 2.65417 -0.00001 -0.00002 -0.00003 -0.00005 2.65411 R6 1.84116 0.00000 0.00001 -0.00005 -0.00004 1.84111 R7 2.55560 0.00000 0.00000 -0.00003 -0.00003 2.55557 R8 2.54008 0.00000 0.00000 0.00008 0.00008 2.54016 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 -0.00002 -0.00002 2.49453 R11 2.56896 0.00000 0.00000 0.00002 0.00002 2.56898 R12 2.49737 0.00000 0.00000 -0.00003 -0.00003 2.49734 R13 2.46226 0.00000 -0.00001 0.00000 -0.00001 2.46225 R14 2.60715 0.00000 0.00001 -0.00005 -0.00004 2.60712 R15 2.19183 0.00000 0.00000 0.00002 0.00002 2.19185 R16 2.04250 0.00000 0.00000 0.00002 0.00001 2.04251 R17 2.04181 0.00000 -0.00001 0.00002 0.00001 2.04182 R18 2.93578 0.00000 0.00001 0.00003 0.00004 2.93582 R19 2.06049 0.00000 0.00000 -0.00004 -0.00004 2.06045 R20 2.06039 0.00000 0.00000 0.00002 0.00002 2.06041 R21 2.95521 0.00000 0.00000 0.00002 0.00003 2.95523 R22 2.88413 0.00000 0.00000 0.00008 0.00008 2.88421 R23 2.90170 0.00000 0.00001 0.00003 0.00004 2.90174 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 -0.00001 -0.00001 -0.00002 2.06377 R26 2.06365 0.00000 0.00000 0.00004 0.00005 2.06369 R27 2.06424 0.00000 0.00000 0.00000 -0.00001 2.06423 R28 2.06411 0.00000 0.00000 -0.00001 -0.00002 2.06409 R29 2.58135 0.00000 0.00000 -0.00005 -0.00005 2.58131 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00000 -0.00003 -0.00004 2.78669 R32 2.71257 0.00000 -0.00001 -0.00019 -0.00020 2.71237 R33 2.64611 0.00000 0.00000 0.00005 0.00005 2.64616 R34 2.64538 0.00000 -0.00001 0.00006 0.00006 2.64544 R35 2.61840 0.00000 0.00000 0.00009 0.00009 2.61849 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64505 0.00000 -0.00001 -0.00003 -0.00004 2.64501 R38 2.04820 0.00000 0.00000 0.00002 0.00002 2.04821 R39 2.64402 0.00000 -0.00001 -0.00002 -0.00003 2.64399 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 -0.00001 -0.00002 0.00006 0.00004 2.63387 R44 2.63596 0.00000 -0.00001 -0.00004 -0.00005 2.63591 R45 2.61784 0.00000 0.00000 0.00004 0.00005 2.61789 R46 2.04399 0.00000 0.00000 0.00004 0.00004 2.04403 R47 2.61716 0.00000 0.00001 0.00010 0.00011 2.61727 R48 2.62746 0.00000 0.00001 -0.00001 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00002 0.00002 2.04689 R50 2.61598 0.00000 0.00000 -0.00004 -0.00005 2.61593 R51 2.04730 0.00000 0.00000 -0.00002 -0.00002 2.04728 A1 1.56334 0.00000 0.00001 -0.00009 -0.00009 1.56325 A2 1.86054 0.00000 -0.00001 -0.00012 -0.00012 1.86042 A3 1.91280 0.00000 -0.00001 -0.00001 -0.00002 1.91278 A4 2.11307 0.00000 0.00001 0.00001 0.00002 2.11309 A5 2.25544 0.00000 0.00000 0.00001 0.00002 2.25545 A6 1.78839 0.00000 0.00001 -0.00001 0.00001 1.78840 A7 1.78572 0.00000 0.00001 -0.00003 -0.00002 1.78570 A8 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A9 2.00892 0.00000 -0.00001 0.00004 0.00003 2.00894 A10 2.12277 0.00000 0.00001 -0.00001 -0.00001 2.12277 A11 2.15148 0.00000 0.00001 -0.00003 -0.00002 2.15145 A12 1.92893 0.00000 0.00001 0.00001 0.00001 1.92894 A13 2.14438 0.00000 -0.00001 -0.00005 -0.00006 2.14432 A14 2.20985 0.00000 0.00000 0.00004 0.00005 2.20990 A15 1.95450 0.00000 -0.00001 0.00009 0.00008 1.95457 A16 1.90057 0.00000 -0.00002 0.00008 0.00006 1.90064 A17 1.86035 0.00000 0.00001 0.00006 0.00006 1.86041 A18 1.93137 0.00000 0.00000 0.00004 0.00004 1.93141 A19 1.91787 0.00000 0.00001 -0.00020 -0.00019 1.91768 A20 1.89706 0.00000 0.00001 -0.00007 -0.00006 1.89700 A21 1.91350 0.00000 0.00000 -0.00006 -0.00006 1.91344 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86967 0.00000 0.00000 0.00004 0.00004 1.86971 A24 1.91499 0.00000 -0.00001 -0.00009 -0.00010 1.91489 A25 1.90811 0.00000 0.00000 0.00007 0.00007 1.90818 A26 1.92754 0.00000 0.00002 0.00002 0.00004 1.92758 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94416 A28 1.92661 0.00000 0.00001 -0.00001 0.00000 1.92661 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00002 1.88488 A30 1.91484 0.00000 -0.00001 0.00003 0.00002 1.91485 A31 1.90219 0.00000 0.00001 -0.00003 -0.00002 1.90217 A32 1.88996 0.00000 0.00000 0.00002 0.00001 1.88997 A33 1.92290 0.00000 -0.00001 0.00007 0.00006 1.92296 A34 1.92527 0.00000 0.00000 -0.00007 -0.00007 1.92520 A35 1.92879 0.00000 0.00000 -0.00003 -0.00004 1.92875 A36 1.89864 0.00000 0.00000 0.00001 0.00001 1.89866 A37 1.89670 0.00000 0.00000 0.00003 0.00003 1.89673 A38 1.89081 0.00000 0.00000 -0.00001 0.00000 1.89080 A39 1.98478 0.00000 0.00000 0.00004 0.00005 1.98483 A40 2.14645 0.00000 0.00000 -0.00005 -0.00005 2.14640 A41 2.15186 0.00000 -0.00001 0.00001 0.00000 2.15186 A42 1.92596 0.00000 -0.00001 0.00006 0.00005 1.92600 A43 2.10970 0.00000 0.00000 -0.00002 -0.00002 2.10968 A44 2.24731 0.00000 0.00001 -0.00003 -0.00002 2.24729 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08176 0.00000 0.00000 0.00002 0.00001 2.08177 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00002 0.00002 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 -0.00002 -0.00002 2.07938 A51 2.10630 0.00000 -0.00001 -0.00002 -0.00002 2.10628 A52 2.10031 0.00000 -0.00001 -0.00003 -0.00004 2.10028 A53 2.07642 0.00000 0.00001 0.00004 0.00006 2.07648 A54 2.08792 0.00000 0.00000 0.00001 0.00002 2.08794 A55 2.09918 0.00000 0.00000 -0.00005 -0.00006 2.09913 A56 2.09604 0.00000 0.00000 0.00004 0.00004 2.09608 A57 2.09184 0.00000 0.00000 0.00004 0.00004 2.09188 A58 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09278 A59 2.09851 0.00000 0.00000 0.00001 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00002 0.00002 2.08787 A61 2.09576 0.00000 0.00000 0.00001 0.00001 2.09577 A62 2.09957 0.00000 0.00000 -0.00003 -0.00003 2.09954 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 -0.00004 -0.00004 2.08524 A65 2.09154 0.00000 0.00000 0.00004 0.00004 2.09159 A66 2.09927 0.00000 -0.00002 -0.00007 -0.00008 2.09919 A67 2.13974 0.00000 0.00001 0.00004 0.00005 2.13979 A68 2.04376 0.00000 0.00000 0.00003 0.00003 2.04379 A69 2.09302 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00001 2.08886 A71 2.10130 0.00000 -0.00001 0.00000 -0.00001 2.10128 A72 2.06886 0.00000 0.00001 0.00004 0.00005 2.06891 A73 2.07604 0.00000 0.00000 0.00004 0.00004 2.07608 A74 2.13828 0.00000 -0.00001 -0.00008 -0.00009 2.13819 A75 2.06199 0.00000 0.00000 0.00005 0.00004 2.06203 A76 2.10260 0.00000 0.00000 -0.00006 -0.00005 2.10254 A77 2.11860 0.00000 0.00000 0.00001 0.00001 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11827 0.00000 -0.00001 -0.00003 -0.00004 2.11822 A80 2.08327 0.00000 0.00001 0.00003 0.00004 2.08332 A81 2.08374 0.00000 0.00001 -0.00001 0.00000 2.08375 A82 2.05172 0.00000 -0.00001 0.00001 -0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 A85 3.14187 0.00000 -0.00001 -0.00013 -0.00014 3.14172 D1 0.00026 0.00000 0.00000 0.00002 0.00002 0.00028 D2 3.12762 0.00000 -0.00003 0.00005 0.00001 3.12763 D3 0.00807 0.00000 -0.00001 0.00013 0.00012 0.00819 D4 -3.11312 0.00000 0.00000 0.00001 0.00000 -3.11311 D5 1.26508 0.00000 0.00003 -0.00010 -0.00007 1.26500 D6 -0.84832 0.00000 0.00004 0.00004 0.00008 -0.84824 D7 -2.94938 0.00000 0.00002 -0.00002 0.00000 -2.94938 D8 0.00507 0.00000 -0.00002 -0.00008 -0.00010 0.00497 D9 3.08665 0.00000 0.00007 0.00004 0.00011 3.08676 D10 -0.00607 0.00000 0.00002 0.00006 0.00007 -0.00599 D11 -3.14004 0.00000 -0.00002 0.00008 0.00005 -3.13999 D12 -3.08128 0.00000 -0.00008 -0.00008 -0.00016 -3.08145 D13 0.06792 0.00000 -0.00012 -0.00006 -0.00018 0.06774 D14 -1.58217 0.00000 -0.00004 0.00001 -0.00003 -1.58220 D15 2.55939 0.00000 -0.00002 -0.00016 -0.00018 2.55922 D16 0.51573 0.00000 -0.00003 -0.00015 -0.00018 0.51555 D17 1.48641 0.00000 0.00007 0.00016 0.00022 1.48664 D18 -0.65521 0.00000 0.00009 -0.00001 0.00008 -0.65513 D19 -2.69888 0.00000 0.00008 0.00000 0.00008 -2.69880 D20 -0.00263 0.00000 0.00002 0.00008 0.00010 -0.00253 D21 3.13200 0.00000 -0.00001 0.00001 0.00000 3.13200 D22 -0.00083 0.00000 -0.00001 -0.00005 -0.00006 -0.00089 D23 -3.13533 0.00000 0.00001 0.00002 0.00004 -3.13529 D24 0.00410 0.00000 -0.00001 -0.00001 -0.00001 0.00409 D25 3.13772 0.00000 0.00004 -0.00003 0.00001 3.13773 D26 -0.00854 0.00000 0.00000 -0.00016 -0.00016 -0.00869 D27 -3.13584 0.00000 0.00004 -0.00019 -0.00015 -3.13599 D28 0.01516 0.00000 -0.00001 0.00026 0.00026 0.01542 D29 -3.13627 0.00000 0.00000 0.00011 0.00010 -3.13617 D30 0.95307 0.00000 0.00006 -0.00022 -0.00016 0.95291 D31 3.07518 0.00000 0.00005 -0.00029 -0.00024 3.07494 D32 -1.09170 0.00000 0.00006 -0.00028 -0.00021 -1.09191 D33 3.07711 0.00000 0.00003 -0.00003 0.00000 3.07711 D34 -1.08397 0.00000 0.00002 -0.00010 -0.00008 -1.08404 D35 1.03234 0.00000 0.00004 -0.00009 -0.00005 1.03229 D36 -1.11094 0.00000 0.00005 -0.00021 -0.00017 -1.11111 D37 1.01116 0.00000 0.00004 -0.00028 -0.00025 1.01092 D38 3.12747 0.00000 0.00006 -0.00027 -0.00022 3.12725 D39 -1.04247 0.00000 -0.00003 0.00001 -0.00001 -1.04249 D40 1.08933 0.00000 -0.00003 0.00004 0.00001 1.08934 D41 -3.13073 0.00000 -0.00003 0.00005 0.00002 -3.13071 D42 3.12820 0.00000 -0.00002 0.00013 0.00012 3.12831 D43 -1.02319 0.00000 -0.00002 0.00016 0.00014 -1.02305 D44 1.03994 0.00000 -0.00002 0.00017 0.00015 1.04009 D45 1.02362 0.00000 -0.00002 0.00009 0.00007 1.02369 D46 -3.12776 0.00000 -0.00002 0.00012 0.00009 -3.12767 D47 -1.06463 0.00000 -0.00003 0.00013 0.00010 -1.06453 D48 -0.02872 0.00000 -0.00001 0.00041 0.00040 -0.02832 D49 -3.13849 0.00000 0.00002 0.00022 0.00024 -3.13825 D50 2.04350 0.00000 -0.00002 0.00041 0.00039 2.04389 D51 -1.06626 0.00000 0.00001 0.00022 0.00023 -1.06603 D52 -2.13100 0.00000 -0.00002 0.00035 0.00033 -2.13067 D53 1.04242 0.00000 0.00001 0.00016 0.00017 1.04259 D54 1.00715 0.00000 -0.00003 0.00014 0.00011 1.00726 D55 3.10359 0.00000 -0.00003 0.00015 0.00012 3.10372 D56 -1.08913 0.00000 -0.00002 0.00008 0.00006 -1.08907 D57 -1.13144 0.00000 -0.00003 0.00013 0.00010 -1.13135 D58 0.96500 0.00000 -0.00003 0.00014 0.00011 0.96511 D59 3.05547 0.00000 -0.00003 0.00007 0.00004 3.05551 D60 3.08511 0.00000 -0.00003 0.00011 0.00008 3.08520 D61 -1.10163 0.00000 -0.00003 0.00012 0.00009 -1.10153 D62 0.98884 0.00000 -0.00002 0.00005 0.00003 0.98886 D63 2.36967 0.00000 0.00004 -0.00029 -0.00025 2.36942 D64 -0.78751 0.00000 0.00000 -0.00026 -0.00026 -0.78777 D65 -1.76455 0.00000 0.00004 -0.00027 -0.00023 -1.76478 D66 1.36145 0.00000 0.00000 -0.00024 -0.00024 1.36121 D67 0.30964 0.00000 0.00004 -0.00028 -0.00024 0.30940 D68 -2.84755 0.00000 0.00000 -0.00025 -0.00024 -2.84779 D69 -0.01467 0.00000 0.00001 -0.00025 -0.00024 -0.01490 D70 3.13762 0.00000 0.00001 -0.00007 -0.00007 3.13755 D71 3.10447 0.00000 0.00001 -0.00011 -0.00011 3.10436 D72 -0.02644 0.00000 0.00000 0.00006 0.00006 -0.02637 D73 2.83197 0.00000 -0.00004 0.00022 0.00018 2.83215 D74 -0.30739 0.00000 -0.00004 0.00035 0.00031 -0.30708 D75 -0.32080 0.00000 -0.00004 0.00004 0.00000 -0.32080 D76 2.82303 0.00000 -0.00004 0.00017 0.00013 2.82316 D77 3.13265 0.00000 -0.00003 0.00013 0.00010 3.13275 D78 -0.02748 0.00000 0.00001 0.00000 0.00001 -0.02747 D79 -0.01116 0.00000 -0.00003 0.00000 -0.00003 -0.01119 D80 3.11189 0.00000 0.00001 -0.00013 -0.00012 3.11178 D81 -3.13629 0.00000 0.00002 -0.00014 -0.00012 -3.13641 D82 -0.00125 0.00000 0.00003 0.00003 0.00007 -0.00118 D83 0.00750 0.00000 0.00002 -0.00001 0.00001 0.00750 D84 -3.14065 0.00000 0.00003 0.00016 0.00020 -3.14045 D85 0.00726 0.00000 0.00002 0.00002 0.00004 0.00730 D86 3.13920 0.00000 0.00002 -0.00003 -0.00001 3.13919 D87 -3.11604 0.00000 -0.00002 0.00014 0.00012 -3.11592 D88 0.01590 0.00000 -0.00002 0.00009 0.00007 0.01597 D89 3.13798 0.00000 -0.00005 -0.00020 -0.00025 3.13773 D90 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 D91 0.00602 0.00000 -0.00005 -0.00014 -0.00020 0.00583 D92 -3.13158 0.00000 0.00000 0.00003 0.00003 -3.13155 D93 -3.14158 0.00000 0.00004 0.00018 0.00022 -3.14136 D94 0.00320 0.00000 0.00003 -0.00003 0.00000 0.00320 D95 -0.00398 0.00000 -0.00001 0.00001 0.00000 -0.00398 D96 3.14080 0.00000 -0.00002 -0.00021 -0.00023 3.14058 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13503 0.00000 -0.00002 -0.00016 -0.00018 -3.13521 D99 3.13838 0.00000 0.00001 0.00022 0.00023 3.13861 D100 0.00336 0.00000 -0.00001 0.00005 0.00004 0.00341 D101 -3.10972 0.00000 0.00005 -0.00035 -0.00030 -3.11002 D102 0.02724 0.00000 0.00002 -0.00007 -0.00005 0.02719 D103 0.00176 0.00000 0.00002 -0.00017 -0.00015 0.00160 D104 3.13871 0.00000 0.00000 0.00011 0.00010 3.13881 D105 -0.02208 0.00000 -0.00003 0.00031 0.00029 -0.02180 D106 3.10879 0.00000 -0.00004 0.00038 0.00035 3.10913 D107 -3.13280 0.00000 0.00000 0.00013 0.00013 -3.13267 D108 -0.00193 0.00000 -0.00001 0.00020 0.00019 -0.00174 D109 3.13916 0.00000 -0.00002 0.00022 0.00020 3.13936 D110 -0.00044 0.00000 -0.00002 0.00007 0.00005 -0.00038 D111 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00219 D112 -3.13736 0.00000 0.00001 -0.00021 -0.00021 -3.13756 D113 -3.14041 0.00000 0.00000 -0.00013 -0.00013 -3.14054 D114 0.00065 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00082 0.00000 0.00000 0.00002 0.00002 -0.00080 D116 3.14024 0.00000 0.00001 0.00015 0.00016 3.14039 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14117 0.00000 -0.00001 0.00008 0.00008 3.14124 D119 -3.14037 0.00000 0.00001 -0.00013 -0.00012 -3.14049 D120 0.00011 0.00000 -0.00001 -0.00005 -0.00006 0.00005 D121 3.13176 0.00000 -0.00002 -0.00005 -0.00007 3.13170 D122 0.00071 0.00000 -0.00001 -0.00011 -0.00012 0.00059 D123 -0.00874 0.00000 0.00000 -0.00013 -0.00013 -0.00887 D124 -3.13979 0.00000 0.00001 -0.00020 -0.00019 -3.13998 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002444 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-2.064814D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.928231 6.677346 2 9 0 -2.006234 10.813174 2.835732 3 9 0 2.411938 9.467955 -0.000339 4 8 0 1.073037 8.393430 4.471511 5 7 0 1.117156 11.169864 5.084728 6 7 0 2.151980 10.906552 5.914580 7 7 0 2.699008 12.551872 4.463026 8 7 0 -0.511500 7.357952 6.486094 9 7 0 3.790305 4.282396 11.978104 10 6 0 3.071387 11.759786 5.503232 11 6 0 1.463434 12.146143 4.228090 12 6 0 -0.104889 10.396083 5.145503 13 6 0 -0.064394 9.169042 4.193503 14 6 0 -1.365186 8.319560 4.372171 15 6 0 -1.373879 7.104374 3.433495 16 6 0 -1.499443 7.859419 5.800363 17 6 0 -2.209217 7.235908 8.040540 18 6 0 -0.890979 7.007115 7.765264 19 6 0 2.998046 4.744421 11.268049 20 6 0 0.109584 6.428819 8.681262 21 6 0 -0.108423 6.398316 10.064137 22 6 0 0.832897 5.843454 10.916229 23 6 0 2.017545 5.316043 10.389398 24 6 0 2.251239 5.348740 9.010299 25 6 0 1.300503 5.902387 8.167143 26 6 0 0.062711 9.652428 2.751407 27 6 0 1.188115 9.324999 1.997162 28 6 0 1.313403 9.798845 0.701438 29 6 0 0.353189 10.599589 0.105604 30 6 0 -0.775139 10.932438 0.846734 31 6 0 -0.898767 10.458016 2.141300 32 1 0 4.042595 11.817100 5.974094 33 1 0 0.793545 12.525868 3.470128 34 1 0 0.904099 7.946103 5.320375 35 1 0 -2.219706 8.957221 4.135820 36 1 0 -2.757717 7.022445 8.945811 37 1 0 -1.011530 6.825521 10.485793 38 1 0 0.658323 5.825358 11.985793 39 1 0 3.169991 4.940408 8.605132 40 1 0 1.475300 5.924143 7.097987 41 1 0 1.961174 8.704613 2.430147 42 1 0 0.485572 10.952709 -0.909796 43 1 0 -1.558334 11.555769 0.432296 44 1 0 -0.946309 11.045031 4.901115 45 1 0 -0.210313 10.061081 6.177715 46 1 0 -0.494898 6.482152 3.614669 47 1 0 -2.270680 6.503297 3.599823 48 1 0 -1.365033 7.426836 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904523 0.000000 3 F 8.727782 5.419701 0.000000 4 O 4.649054 4.244154 4.790063 0.000000 5 N 5.471465 3.865330 5.516417 2.843689 0.000000 6 N 5.993469 5.174820 6.092898 3.092305 1.352349 7 N 7.660204 5.273562 5.432732 4.465030 2.190596 8 N 2.553231 5.243847 7.421079 2.764329 4.375731 9 N 9.348881 12.642543 13.125281 8.979593 10.104532 10 C 7.268739 5.813250 5.998055 4.048482 2.083788 11 C 6.606684 3.969138 5.094307 3.780809 1.344194 12 C 4.096006 3.020616 5.803063 2.419172 1.447697 13 C 4.035474 2.884000 4.879537 1.404497 2.488701 14 C 2.848916 2.998283 5.891038 2.441363 3.846296 15 C 3.717854 3.809514 5.631176 2.954071 5.045794 16 C 1.733250 4.215512 7.178749 2.944260 4.279926 17 C 1.718056 6.318866 9.539017 4.985080 5.939495 18 C 2.539677 6.326940 8.790313 4.077750 5.342880 19 C 8.191596 11.531546 12.232410 7.950714 9.113590 20 C 3.986116 7.607199 9.481950 4.744464 6.035542 21 C 4.704362 8.680006 10.819824 6.054238 7.004587 22 C 6.078726 9.902182 11.610419 6.935016 7.903028 23 C 6.760703 10.171880 11.195560 6.736751 7.950941 24 C 6.292623 9.279623 9.908852 5.590966 7.112084 25 C 4.975598 7.967075 8.980887 4.462593 6.105834 26 C 5.265209 2.373811 3.622845 2.358938 2.976382 27 C 6.429285 3.622393 2.346954 2.646406 3.597447 28 C 7.599649 4.074809 1.344901 4.030684 4.596894 29 C 7.843472 3.614705 2.351652 4.944335 5.069569 30 C 6.923844 2.342207 3.608283 4.795969 4.647337 31 C 5.600070 1.354569 4.065416 3.685160 3.637917 32 H 8.069425 6.888070 6.623547 4.774677 3.125392 33 H 6.764720 3.342835 4.900426 4.261211 2.133167 34 H 4.126506 4.781589 5.735818 0.974275 3.239376 35 H 2.848852 2.276041 6.230634 3.357485 4.114714 36 H 2.453910 7.229621 10.617884 6.047614 6.864670 37 H 4.432374 8.684138 11.342908 6.555559 7.250940 38 H 6.777380 10.756477 12.649547 7.951819 8.740651 39 H 7.115074 9.724642 9.753331 5.779914 7.444024 40 H 4.915062 7.361421 7.988876 3.627337 5.630193 41 H 6.571454 4.511193 2.587111 2.247840 3.719762 42 H 8.877598 4.500839 2.596630 5.987777 6.031614 43 H 7.363258 2.555106 4.506573 5.765392 5.380733 44 H 4.130115 2.333026 6.147296 3.360551 2.075376 45 H 3.541369 3.867794 6.737682 2.709092 2.046020 46 H 4.208443 4.652810 5.516611 2.616406 5.170536 47 H 3.467440 4.385067 6.608879 3.938640 5.954765 48 H 4.613355 3.475220 4.913771 3.348343 5.237688 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.473624 6.432493 0.000000 9 N 9.128520 11.227268 7.624089 0.000000 10 C 1.320047 1.359447 5.760142 9.917266 0.000000 11 C 2.203391 1.321535 5.650285 11.283420 2.088247 12 C 2.438343 3.602088 3.345558 9.961633 3.475110 13 C 3.300509 4.376365 2.955660 9.966846 4.273227 14 C 4.630551 5.868423 2.474296 10.036333 5.726922 15 C 5.748393 6.879213 3.182194 10.375099 6.761440 16 C 4.757200 6.436969 1.302969 8.884875 6.016115 17 C 6.083862 8.071478 2.305091 7.760277 7.401904 18 C 5.281122 7.384925 1.379626 6.861962 6.588249 19 C 8.206541 10.361179 6.481863 1.159879 9.080409 20 C 5.645884 7.873398 2.463289 5.387393 6.876871 21 C 6.530884 8.781820 3.726361 4.831196 7.723885 22 C 7.238193 9.493633 4.871058 3.508666 8.325524 23 C 7.162114 9.377820 5.079493 2.595204 8.155184 24 C 6.362594 8.530140 4.247501 3.509085 7.353480 25 C 5.553442 7.738988 2.868440 4.831863 6.673947 26 C 3.992935 4.276269 4.420659 11.307702 4.589731 27 C 4.333187 4.333127 5.187338 11.481221 4.665558 28 C 5.395097 4.862983 6.538385 12.795681 5.476589 29 C 6.088848 5.319906 7.208782 13.880811 6.153783 30 C 5.852500 5.269709 6.681978 13.746771 6.096167 31 C 4.872975 4.766407 5.351411 12.525509 5.362772 32 H 2.099301 2.151381 6.394210 9.637611 1.080851 33 H 3.231543 2.148793 6.124259 12.219698 3.147850 34 H 3.267192 5.016956 1.925810 8.128855 4.390302 35 H 5.106419 6.101011 3.316537 10.930491 6.141650 36 H 6.955557 8.969156 3.347875 7.718759 8.262699 37 H 6.896275 9.101259 4.065846 5.634900 8.114376 38 H 8.056623 10.295747 5.827866 3.491432 9.113940 39 H 6.623465 8.678320 4.887557 3.492092 7.492357 40 H 5.165535 7.236523 2.525390 5.645362 6.256634 41 H 4.126283 4.413434 4.937440 10.680130 4.473311 42 H 7.025037 6.026926 8.283454 14.883288 6.961662 43 H 6.651567 5.946761 7.440833 14.656587 6.869522 44 H 3.262771 3.968731 4.036802 10.874396 4.124961 45 H 2.522794 4.196230 2.737283 9.112773 3.756339 46 H 5.645429 6.911023 3.002063 9.651369 6.643680 47 H 6.656326 7.875797 3.486504 10.576555 7.732485 48 H 6.074607 6.861493 4.184697 11.331274 6.938936 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346428 1.553568 0.000000 14 C 4.760734 2.549184 1.563842 0.000000 15 C 5.839620 3.921308 2.560316 1.535535 0.000000 16 C 5.443040 2.967875 2.521205 1.506481 2.487553 17 C 7.220357 4.774530 4.810090 3.917093 4.684010 18 C 6.668169 4.355019 4.256131 3.668850 4.359687 19 C 10.329644 8.891291 8.888476 8.909126 9.277032 20 C 7.372343 5.318531 5.261090 4.931339 5.495096 21 C 8.340725 6.338384 6.491780 6.137516 6.787142 22 C 9.211551 7.409936 7.553788 7.333987 7.902600 23 C 9.215153 7.603287 7.587437 7.528015 7.942573 24 C 8.348344 6.779650 6.569504 6.589122 6.879278 25 C 7.384252 5.594527 5.322010 5.229764 5.568169 26 C 3.218886 2.512530 1.526257 2.538169 3.003601 27 C 3.607172 3.568071 2.533183 3.629176 3.682124 28 C 4.239055 4.702974 3.806507 4.778850 4.684635 29 C 4.540854 5.064764 4.351064 5.133706 5.125832 30 C 4.232949 4.383643 3.849102 4.427639 4.658744 31 C 3.575536 3.107944 2.563039 3.125272 3.625247 32 H 3.131912 4.461779 5.200968 6.636492 7.615945 33 H 1.080484 2.854829 3.539436 4.813193 5.838807 34 H 4.375646 2.655379 1.924422 2.487613 3.075388 35 H 4.872705 2.749952 2.166464 1.092098 2.154467 36 H 8.144156 5.732474 5.869096 4.953769 5.683955 37 H 8.578655 6.487650 6.781008 6.303459 7.067104 38 H 10.039048 8.262178 8.510131 8.263345 8.882990 39 H 8.601945 7.242807 6.914120 7.064308 7.216323 40 H 6.851988 5.129078 4.619097 4.608303 4.789495 41 H 3.914649 3.808261 2.725444 3.870968 3.832760 42 H 5.364547 6.109429 5.433929 6.185301 6.093555 43 H 4.887501 5.066724 4.698404 5.102251 5.371791 44 H 2.733545 1.090342 2.190393 2.807745 4.226761 45 H 3.309071 1.090322 2.180395 2.761633 4.198422 46 H 6.024296 4.220713 2.782043 2.169627 1.092059 47 H 6.795589 4.715248 3.510890 2.171463 1.092342 48 H 5.800936 4.242344 2.824847 2.173976 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431242 0.000000 18 C 2.226542 1.365970 0.000000 19 C 7.734740 6.613615 5.702087 0.000000 20 C 3.596548 2.537470 1.474654 4.227514 0.000000 21 C 4.716941 3.034772 2.503567 3.719532 1.400286 22 C 5.972940 4.411686 3.775505 2.453471 2.420932 23 C 6.316424 5.202743 4.266769 1.435325 2.792189 24 C 5.538485 4.939383 3.764818 2.453641 2.421058 25 C 4.155878 3.756653 2.486870 3.719967 1.399906 26 C 3.866696 6.243089 5.748563 10.258553 6.749595 27 C 4.882133 7.240758 6.554862 10.497946 7.363985 28 C 6.137794 8.534631 7.908900 11.833786 8.745504 29 C 6.585670 8.991300 8.551270 12.879380 9.539212 30 C 5.874223 8.214119 7.955353 12.693789 9.079930 31 C 4.527942 6.848379 6.598314 11.451107 7.747406 32 H 6.812312 8.021388 7.119298 8.896057 7.199368 33 H 5.697678 7.608477 7.193222 11.234691 8.049703 34 H 2.452533 4.194808 3.175136 7.071789 3.772130 35 H 2.120059 4.267302 4.329121 9.789857 5.699074 36 H 3.489645 1.079784 2.208763 6.611428 2.940032 37 H 4.822889 2.753567 2.729246 4.584714 2.161158 38 H 6.859512 5.077151 4.648629 2.675423 3.403705 39 H 6.179884 5.875709 4.633372 2.675650 3.404006 40 H 3.778652 4.023033 2.686515 4.593464 2.150961 41 H 4.903934 7.143232 6.283291 9.739955 6.905364 42 H 7.650814 10.059076 9.629085 13.898030 10.611094 43 H 6.517869 8.773268 8.654943 13.585602 9.854593 44 H 3.355999 5.095129 4.950876 9.787413 6.059194 45 H 2.579063 3.930310 3.508608 8.029441 4.423054 46 H 2.771865 4.805764 4.202369 8.590377 5.102803 47 H 2.697452 4.501162 4.416821 9.468622 5.611793 48 H 3.440369 5.716495 5.412480 10.249513 6.538439 21 22 23 24 25 21 C 0.000000 22 C 1.385646 0.000000 23 C 2.407665 1.399680 0.000000 24 C 2.789298 2.426727 1.399141 0.000000 25 C 2.414457 2.789193 2.407565 1.386123 0.000000 26 C 8.005907 9.042444 8.998029 7.904753 6.702622 27 C 8.678857 9.581080 9.337522 8.131725 7.056598 28 C 10.062074 10.964395 10.698033 9.472072 8.421360 29 C 10.818325 11.820344 11.680854 10.510356 9.378140 30 C 10.293847 11.396414 11.419519 10.343134 9.121298 31 C 8.937402 10.064404 10.147704 9.121972 7.867740 32 H 7.957551 8.391144 8.115386 7.366626 6.878398 33 H 9.046623 10.005029 10.067574 9.183110 8.135690 34 H 5.091574 5.978276 5.818245 4.709205 3.526755 35 H 6.793412 8.061506 8.385685 7.534655 6.162422 36 H 2.942609 4.262051 5.272465 5.281580 4.281355 37 H 1.084390 2.133458 3.385723 3.873452 3.402030 38 H 2.146845 1.083869 2.157629 3.408535 3.873037 39 H 3.873265 3.408617 2.157044 1.083974 2.147609 40 H 3.395741 3.872746 3.390753 2.142453 1.083569 41 H 8.238934 9.026229 8.650737 7.392186 6.418884 42 H 11.896324 12.887202 12.719698 11.529541 10.419246 43 H 11.021521 12.176263 12.282711 11.252652 9.998076 44 H 6.996485 8.148838 8.469179 7.717346 6.493218 45 H 5.341395 6.428855 6.724360 6.024029 4.851301 46 H 6.461581 7.448741 7.319094 6.159440 4.927942 47 H 6.817164 7.974796 8.117683 7.145208 5.828795 48 H 7.844114 8.946256 8.938038 7.824639 6.542555 26 27 28 29 30 26 C 0.000000 27 C 1.393782 0.000000 28 C 2.405835 1.385326 0.000000 29 C 2.825201 2.428924 1.384998 0.000000 30 C 2.442989 2.785985 2.380788 1.390391 0.000000 31 C 1.394863 2.378987 2.720553 2.394054 1.384291 32 H 5.559765 5.493142 6.270784 7.037984 7.091051 33 H 3.050792 3.545543 3.920785 3.901857 3.447026 34 H 3.196729 3.609122 4.993472 5.876931 5.634847 35 H 2.758504 4.040095 4.998618 5.055670 4.099554 36 H 7.296730 8.315952 9.604796 10.031099 9.209435 37 H 8.304585 9.118261 10.487115 11.128987 10.480176 38 H 10.013746 10.597212 11.981419 12.807235 12.337573 39 H 8.131692 8.174211 9.461485 10.592576 10.566986 40 H 5.898159 6.137321 7.480332 8.486009 8.320196 41 H 2.146095 1.081654 2.146017 3.402947 3.867533 42 H 3.908190 3.404909 2.147738 1.083170 2.162222 43 H 3.410098 3.868866 3.377291 2.162158 1.083372 44 H 2.752945 3.993397 4.929155 4.988390 4.059555 45 H 3.461376 4.469277 5.690351 6.121932 5.431174 46 H 3.332687 3.678402 4.770464 5.475954 5.248337 47 H 4.010181 4.742762 5.666298 5.989479 5.425258 48 H 2.668777 3.205599 3.956199 4.270464 3.875399 31 32 33 34 35 31 C 0.000000 32 H 6.399568 0.000000 33 H 2.984245 4.162753 0.000000 34 H 4.434699 5.026143 4.940635 0.000000 35 H 2.824071 7.125628 4.717846 3.490515 0.000000 36 H 7.846031 8.835386 8.537108 5.235057 5.212372 37 H 9.101555 8.415193 9.218015 5.622000 6.806320 38 H 10.990909 9.137549 10.836589 6.998983 8.928252 39 H 9.422309 7.414357 9.463348 4.995808 8.072073 40 H 7.124671 6.525418 7.563658 2.752180 5.623794 41 H 3.367064 5.155526 4.128790 3.169568 4.522487 42 H 3.386784 7.796635 4.664055 6.930359 6.062899 43 H 2.135599 7.883541 3.962430 6.556415 4.572303 44 H 2.821955 5.161059 2.695866 3.633613 2.562454 45 H 4.113900 4.605680 3.796569 2.539700 3.070098 46 H 4.259275 7.390358 6.181220 2.647599 3.061459 47 H 4.432746 8.586682 6.758525 3.888601 2.512297 48 H 3.076894 7.833452 5.641487 3.742461 2.473989 36 37 38 39 40 36 H 0.000000 37 H 2.336555 0.000000 38 H 4.726927 2.457384 0.000000 39 H 6.291952 4.957384 4.303543 0.000000 40 H 4.747541 4.298143 4.956597 2.472084 0.000000 41 H 8.218971 8.789845 10.064685 7.332183 5.454889 42 H 11.094993 12.212061 13.878608 11.570986 9.507398 43 H 9.719541 11.124165 13.085659 11.528890 9.238484 44 H 5.985145 6.999796 8.944970 8.241971 6.075683 45 H 4.835796 5.447048 7.240832 6.598492 4.560969 46 H 5.816643 6.899069 8.475672 6.380682 4.040613 47 H 5.393172 7.007558 8.908600 7.556232 5.157997 48 H 6.714348 8.125840 9.936749 8.085623 5.700108 41 42 43 44 45 41 H 0.000000 42 H 4.287955 0.000000 43 H 4.950499 2.518421 0.000000 44 H 4.476237 5.985440 4.539358 0.000000 45 H 4.538681 7.177191 6.087782 1.771879 0.000000 46 H 3.517771 6.435681 6.082762 4.762204 4.411227 47 H 4.911468 6.908752 6.005675 4.906594 4.852676 48 H 3.563423 5.171539 4.573603 4.424097 4.756030 46 47 48 46 H 0.000000 47 H 1.775971 0.000000 48 H 1.774686 1.771136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318805 0.0729734 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4544022381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4119477526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000426 0.000034 0.000058 Rot= 1.000000 0.000002 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3643 3431. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1399 615. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752765 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038557 -0.000022785 0.000026207 2 9 -0.000017567 -0.000003939 0.000009507 3 9 0.000013815 0.000001544 -0.000007824 4 8 -0.000003563 -0.000000122 -0.000012131 5 7 -0.000006988 0.000029507 -0.000025032 6 7 0.000006107 -0.000012221 -0.000006936 7 7 0.000003796 -0.000013942 0.000006960 8 7 0.000010945 0.000034830 -0.000023317 9 7 -0.000018461 0.000002757 -0.000016593 10 6 0.000029370 0.000014421 0.000013564 11 6 -0.000035017 -0.000031791 0.000006002 12 6 -0.000000290 -0.000023473 0.000013810 13 6 -0.000006859 0.000045584 -0.000011224 14 6 0.000018072 -0.000009096 -0.000017080 15 6 0.000000818 0.000002357 0.000012103 16 6 -0.000012346 -0.000004275 -0.000009988 17 6 -0.000041674 0.000025604 0.000009694 18 6 -0.000011278 -0.000029464 -0.000006551 19 6 0.000063315 -0.000037128 0.000059457 20 6 0.000031320 -0.000012257 0.000026723 21 6 0.000034451 -0.000013518 -0.000012671 22 6 -0.000049026 0.000022375 -0.000011965 23 6 -0.000032642 0.000019623 -0.000032842 24 6 -0.000007544 0.000015666 -0.000027905 25 6 -0.000019156 0.000011764 0.000012672 26 6 0.000038550 -0.000023810 0.000019927 27 6 -0.000009137 -0.000007283 -0.000015395 28 6 -0.000064510 0.000020841 0.000022837 29 6 0.000035029 -0.000027285 0.000000067 30 6 0.000017129 0.000003706 -0.000022206 31 6 -0.000001898 -0.000003493 0.000014385 32 1 -0.000002422 -0.000003362 -0.000003516 33 1 0.000008293 -0.000000962 0.000002796 34 1 0.000011175 -0.000020796 0.000018839 35 1 -0.000005593 0.000008077 -0.000000727 36 1 0.000000065 0.000004012 -0.000000326 37 1 -0.000000712 -0.000004588 0.000005924 38 1 0.000005993 -0.000002451 -0.000005627 39 1 0.000000843 -0.000011235 -0.000002131 40 1 0.000000208 -0.000007767 0.000000082 41 1 -0.000009725 0.000010744 -0.000004326 42 1 -0.000002650 0.000003365 0.000006126 43 1 -0.000005594 0.000010430 0.000001739 44 1 -0.000001454 0.000012223 -0.000007981 45 1 0.000012586 0.000016446 -0.000000080 46 1 -0.000013207 0.000013357 -0.000000362 47 1 -0.000001512 -0.000003004 -0.000000860 48 1 0.000000388 0.000000814 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064510 RMS 0.000019129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000070638 RMS 0.000010774 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 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= 6.76D-08 DEPred=-2.06D-09 R=-3.28D+01 Trust test=-3.28D+01 RLast= 1.81D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00128 0.00258 0.00269 0.00378 Eigenvalues --- 0.00525 0.00627 0.00922 0.01116 0.01223 Eigenvalues --- 0.01252 0.01360 0.01535 0.01700 0.01769 Eigenvalues --- 0.01796 0.01871 0.01959 0.02008 0.02069 Eigenvalues --- 0.02116 0.02129 0.02165 0.02202 0.02279 Eigenvalues --- 0.02311 0.02334 0.02422 0.02518 0.02658 Eigenvalues --- 0.02779 0.03014 0.03339 0.03659 0.03933 Eigenvalues --- 0.04349 0.04716 0.04922 0.04996 0.05326 Eigenvalues --- 0.05494 0.05626 0.05952 0.06219 0.06362 Eigenvalues --- 0.07543 0.07578 0.08127 0.08252 0.10364 Eigenvalues --- 0.10914 0.12124 0.12536 0.12884 0.13223 Eigenvalues --- 0.13681 0.14059 0.14160 0.14722 0.15127 Eigenvalues --- 0.15501 0.15617 0.15761 0.15865 0.16171 Eigenvalues --- 0.16995 0.17240 0.18166 0.18412 0.18967 Eigenvalues --- 0.19094 0.20280 0.21054 0.21330 0.21813 Eigenvalues --- 0.22061 0.22209 0.22539 0.22840 0.23273 Eigenvalues --- 0.23823 0.24034 0.24628 0.25311 0.25428 Eigenvalues --- 0.27126 0.27589 0.28280 0.28640 0.29295 Eigenvalues --- 0.29565 0.30328 0.31462 0.32037 0.33070 Eigenvalues --- 0.33597 0.34008 0.34370 0.34543 0.34717 Eigenvalues --- 0.34841 0.35136 0.35231 0.35425 0.35553 Eigenvalues --- 0.35585 0.35695 0.36068 0.36192 0.36352 Eigenvalues --- 0.36778 0.37077 0.38377 0.38451 0.39200 Eigenvalues --- 0.40686 0.41615 0.41941 0.42677 0.43113 Eigenvalues --- 0.43733 0.44420 0.45307 0.45496 0.46171 Eigenvalues --- 0.46851 0.47293 0.48095 0.48572 0.49531 Eigenvalues --- 0.50713 0.51128 0.51325 0.51974 0.57184 Eigenvalues --- 0.59027 0.64033 1.25096 Eigenvalue 1 is 5.77D-10 Eigenvector: D65 D67 D76 D75 D63 1 -0.31849 -0.28895 -0.28685 -0.26322 -0.26287 D66 D68 D64 D74 D73 1 -0.25090 -0.22136 -0.19528 -0.19437 -0.17074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-5.19630415D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00421 0.01201 0.01563 0.62777 0.34038 Iteration 1 RMS(Cart)= 0.00045047 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 -0.00004 0.00000 -0.00004 3.27532 R2 3.24666 -0.00003 -0.00012 0.00000 -0.00012 3.24654 R3 2.55976 0.00002 0.00004 0.00000 0.00004 2.55980 R4 2.54149 0.00002 0.00006 0.00000 0.00006 2.54155 R5 2.65411 0.00002 0.00004 0.00000 0.00004 2.65415 R6 1.84111 0.00002 0.00005 0.00000 0.00005 1.84116 R7 2.55557 0.00002 0.00003 0.00000 0.00003 2.55560 R8 2.54016 -0.00004 -0.00008 0.00000 -0.00008 2.54008 R9 2.73575 -0.00001 0.00001 0.00000 0.00000 2.73576 R10 2.49453 0.00001 0.00002 0.00000 0.00002 2.49455 R11 2.56898 0.00000 -0.00002 0.00000 -0.00002 2.56897 R12 2.49734 0.00001 0.00003 0.00000 0.00003 2.49737 R13 2.46225 -0.00001 0.00000 0.00000 0.00000 2.46226 R14 2.60712 0.00003 0.00005 0.00000 0.00005 2.60716 R15 2.19185 -0.00002 -0.00002 0.00000 -0.00002 2.19183 R16 2.04251 -0.00001 -0.00002 0.00000 -0.00002 2.04250 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93582 -0.00001 -0.00003 0.00000 -0.00003 2.93579 R19 2.06045 0.00001 0.00004 0.00000 0.00004 2.06049 R20 2.06041 -0.00001 -0.00002 0.00000 -0.00002 2.06039 R21 2.95523 -0.00001 -0.00002 0.00000 -0.00003 2.95521 R22 2.88421 -0.00003 -0.00008 0.00000 -0.00008 2.88413 R23 2.90174 -0.00001 -0.00003 0.00000 -0.00003 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00000 2.84684 R25 2.06377 0.00001 0.00001 0.00000 0.00001 2.06378 R26 2.06369 -0.00002 -0.00004 0.00000 -0.00004 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58131 0.00002 0.00005 0.00000 0.00005 2.58136 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78669 0.00001 0.00004 0.00000 0.00004 2.78673 R32 2.71237 0.00007 0.00019 0.00000 0.00019 2.71256 R33 2.64616 -0.00002 -0.00005 0.00000 -0.00005 2.64610 R34 2.64544 -0.00002 -0.00006 0.00000 -0.00006 2.64538 R35 2.61849 -0.00004 -0.00009 0.00000 -0.00008 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64501 0.00001 0.00003 0.00000 0.00003 2.64504 R38 2.04821 -0.00001 -0.00002 0.00000 -0.00002 2.04820 R39 2.64399 0.00002 0.00002 0.00000 0.00002 2.64402 R40 2.61939 -0.00001 -0.00001 0.00000 -0.00001 2.61938 R41 2.04841 0.00001 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63387 -0.00002 -0.00006 0.00000 -0.00006 2.63381 R44 2.63591 0.00001 0.00004 0.00000 0.00004 2.63595 R45 2.61789 -0.00002 -0.00004 0.00000 -0.00004 2.61784 R46 2.04403 -0.00001 -0.00004 0.00000 -0.00004 2.04399 R47 2.61727 -0.00004 -0.00010 0.00000 -0.00010 2.61716 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04689 0.00000 -0.00002 0.00000 -0.00002 2.04688 R50 2.61593 0.00002 0.00004 0.00000 0.00005 2.61598 R51 2.04728 0.00001 0.00002 0.00000 0.00002 2.04730 A1 1.56325 0.00003 0.00009 0.00000 0.00009 1.56334 A2 1.86042 0.00003 0.00012 0.00000 0.00012 1.86054 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11309 0.00000 -0.00001 0.00000 -0.00001 2.11308 A5 2.25545 -0.00001 -0.00001 0.00000 -0.00001 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78570 0.00001 0.00003 0.00000 0.00003 1.78572 A8 1.95765 0.00000 -0.00001 0.00000 -0.00001 1.95764 A9 2.00894 -0.00002 -0.00004 0.00000 -0.00004 2.00890 A10 2.12277 0.00001 0.00001 0.00000 0.00001 2.12278 A11 2.15145 0.00001 0.00003 0.00000 0.00003 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14432 0.00001 0.00006 0.00000 0.00006 2.14437 A14 2.20990 0.00000 -0.00004 0.00000 -0.00004 2.20985 A15 1.95457 -0.00002 -0.00009 0.00000 -0.00008 1.95449 A16 1.90064 0.00000 -0.00008 0.00000 -0.00007 1.90056 A17 1.86041 0.00000 -0.00005 0.00000 -0.00006 1.86036 A18 1.93141 0.00000 -0.00004 0.00000 -0.00004 1.93137 A19 1.91768 0.00002 0.00019 0.00000 0.00019 1.91788 A20 1.89700 0.00000 0.00007 0.00000 0.00007 1.89706 A21 1.91344 0.00000 0.00006 0.00000 0.00006 1.91350 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86971 0.00000 -0.00004 0.00000 -0.00004 1.86967 A24 1.91489 0.00002 0.00009 0.00000 0.00009 1.91498 A25 1.90818 -0.00001 -0.00007 0.00000 -0.00008 1.90810 A26 1.92758 -0.00001 -0.00002 0.00000 -0.00002 1.92756 A27 1.94416 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92661 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91485 0.00000 -0.00003 0.00000 -0.00003 1.91483 A31 1.90217 0.00000 0.00003 0.00000 0.00003 1.90220 A32 1.88997 0.00000 -0.00001 0.00000 -0.00001 1.88996 A33 1.92296 -0.00001 -0.00007 0.00000 -0.00007 1.92289 A34 1.92520 0.00001 0.00007 0.00000 0.00007 1.92527 A35 1.92875 0.00000 0.00003 0.00000 0.00003 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89673 0.00000 -0.00003 0.00000 -0.00003 1.89670 A38 1.89080 0.00000 0.00001 0.00000 0.00001 1.89081 A39 1.98483 -0.00001 -0.00004 0.00000 -0.00004 1.98478 A40 2.14640 0.00002 0.00005 0.00000 0.00005 2.14645 A41 2.15186 -0.00001 -0.00001 0.00000 -0.00001 2.15185 A42 1.92600 -0.00002 -0.00005 0.00000 -0.00005 1.92595 A43 2.10968 0.00001 0.00002 0.00000 0.00002 2.10970 A44 2.24729 0.00001 0.00003 0.00000 0.00003 2.24732 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99295 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 0.00000 2.20844 A48 2.11337 -0.00001 -0.00002 0.00000 -0.00002 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00001 0.00002 0.00000 0.00002 2.07940 A51 2.10628 0.00001 0.00002 0.00000 0.00002 2.10630 A52 2.10028 0.00000 0.00003 0.00000 0.00003 2.10031 A53 2.07648 -0.00001 -0.00005 0.00000 -0.00005 2.07644 A54 2.08794 0.00000 -0.00001 0.00000 -0.00001 2.08792 A55 2.09913 0.00001 0.00005 0.00000 0.00005 2.09918 A56 2.09608 0.00000 -0.00004 0.00000 -0.00004 2.09604 A57 2.09188 0.00000 -0.00004 0.00000 -0.00004 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0.00750 0.00000 0.00001 0.00000 0.00001 0.00751 D84 -3.14045 0.00000 -0.00017 0.00000 -0.00017 -3.14062 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13919 0.00000 0.00003 -0.00001 0.00002 3.13921 D87 -3.11592 0.00000 -0.00014 0.00000 -0.00014 -3.11605 D88 0.01597 0.00000 -0.00009 0.00000 -0.00009 0.01588 D89 3.13773 0.00000 0.00021 0.00000 0.00020 3.13794 D90 0.00036 0.00000 0.00002 0.00000 0.00002 0.00037 D91 0.00583 0.00000 0.00016 0.00000 0.00016 0.00598 D92 -3.13155 0.00000 -0.00003 0.00000 -0.00003 -3.13158 D93 -3.14136 0.00000 -0.00019 0.00001 -0.00019 -3.14154 D94 0.00320 0.00000 0.00002 0.00000 0.00002 0.00323 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14058 0.00001 0.00021 0.00000 0.00021 3.14079 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13521 0.00000 0.00017 0.00000 0.00016 -3.13505 D99 3.13861 -0.00001 -0.00022 0.00000 -0.00022 3.13839 D100 0.00341 0.00000 -0.00005 0.00000 -0.00005 0.00336 D101 -3.11002 0.00001 0.00034 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0.00000 0.00013 -3.14036 D120 0.00005 0.00000 0.00005 0.00000 0.00005 0.00010 D121 3.13170 0.00000 0.00005 0.00000 0.00005 3.13175 D122 0.00059 0.00000 0.00012 0.00000 0.00011 0.00070 D123 -0.00887 0.00001 0.00013 -0.00001 0.00013 -0.00874 D124 -3.13998 0.00000 0.00020 0.00000 0.00019 -3.13978 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002493 0.000006 NO RMS Displacement 0.000450 0.000004 NO Predicted change in Energy=-6.878824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992930 7.927806 6.677446 2 9 0 -2.006653 10.812439 2.835593 3 9 0 2.412513 9.468923 0.000293 4 8 0 1.072969 8.393372 4.471671 5 7 0 1.117156 11.170014 5.084238 6 7 0 2.152179 10.906886 5.913926 7 7 0 2.698901 12.551752 4.461781 8 7 0 -0.511462 7.358173 6.486295 9 7 0 3.789907 4.281679 11.978337 10 6 0 3.071515 11.760012 5.502156 11 6 0 1.463254 12.145971 4.227230 12 6 0 -0.104859 10.396214 5.145456 13 6 0 -0.064445 9.169039 4.193651 14 6 0 -1.365243 8.319595 4.372327 15 6 0 -1.373967 7.104423 3.433661 16 6 0 -1.499484 7.859414 5.800510 17 6 0 -2.209299 7.235651 8.040657 18 6 0 -0.891004 7.007030 7.765390 19 6 0 2.997875 4.744011 11.268248 20 6 0 0.109623 6.428806 8.681394 21 6 0 -0.108418 6.398253 10.064234 22 6 0 0.832824 5.843372 10.916325 23 6 0 2.017485 5.315932 10.389506 24 6 0 2.251216 5.348672 9.010402 25 6 0 1.300506 5.902385 8.167269 26 6 0 0.062689 9.652295 2.751556 27 6 0 1.188238 9.325202 1.997437 28 6 0 1.313651 9.799326 0.701850 29 6 0 0.353467 10.599948 0.105932 30 6 0 -0.775100 10.932410 0.846880 31 6 0 -0.898912 10.457698 2.141347 32 1 0 4.042824 11.817438 5.972774 33 1 0 0.793261 12.525482 3.469266 34 1 0 0.904133 7.946034 5.320578 35 1 0 -2.219766 8.957280 4.136022 36 1 0 -2.757825 7.022046 8.945875 37 1 0 -1.011575 6.825354 10.485901 38 1 0 0.658243 5.825201 11.985879 39 1 0 3.169887 4.940142 8.605232 40 1 0 1.475279 5.924028 7.098108 41 1 0 1.961432 8.705073 2.430501 42 1 0 0.486044 10.953396 -0.909320 43 1 0 -1.558330 11.555720 0.432444 44 1 0 -0.946301 11.045131 4.900974 45 1 0 -0.210052 10.061570 6.177796 46 1 0 -0.494919 6.482319 3.614784 47 1 0 -2.270684 6.503234 3.600050 48 1 0 -1.365203 7.426855 2.390095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904456 0.000000 3 F 8.728014 5.419685 0.000000 4 O 4.649056 4.244138 4.790032 0.000000 5 N 5.472022 3.865546 5.515266 2.843753 0.000000 6 N 5.994166 5.175030 6.091515 3.092337 1.352365 7 N 7.660743 5.273703 5.430536 4.464961 2.190564 8 N 2.553175 5.243584 7.421126 2.764193 4.375876 9 N 9.348827 12.642813 13.125481 8.979855 10.105511 10 C 7.269429 5.813454 5.996155 4.048500 2.083812 11 C 6.607121 3.969284 5.092610 3.780750 1.344150 12 C 4.096460 3.020850 5.802562 2.419223 1.447699 13 C 4.035582 2.883966 4.879497 1.404516 2.488619 14 C 2.848936 2.997872 5.891271 2.441350 3.846298 15 C 3.717680 3.808854 5.631723 2.954039 5.045704 16 C 1.733227 4.215248 7.178910 2.944221 4.280178 17 C 1.717993 6.318796 9.539187 4.985104 5.940112 18 C 2.539595 6.326825 8.790385 4.077710 5.343381 19 C 8.191566 11.531730 12.232507 7.950883 9.114417 20 C 3.986056 7.607119 9.481936 4.744399 6.036034 21 C 4.704282 8.679953 10.819750 6.054166 7.005147 22 C 6.078598 9.902146 11.610331 6.934964 7.903619 23 C 6.760587 10.171868 11.195495 6.736729 7.951524 24 C 6.292510 9.279572 9.908811 5.590933 7.112585 25 C 4.975489 7.966976 8.980882 4.462536 6.106276 26 C 5.265290 2.373852 3.622809 2.358887 2.976034 27 C 6.429415 3.622390 2.346931 2.646400 3.596766 28 C 7.599801 4.074761 1.344933 4.030656 4.595946 29 C 7.843692 3.614742 2.351605 4.944324 5.068701 30 C 6.924010 2.342241 3.608238 4.795955 4.646751 31 C 5.600130 1.354588 4.065381 3.685128 3.637655 32 H 8.070169 6.888258 6.621478 4.774681 3.125410 33 H 6.765078 3.342989 4.898806 4.261149 2.133152 34 H 4.126563 4.781643 5.735837 0.974299 3.239642 35 H 2.848936 2.275555 6.230894 3.357493 4.114651 36 H 2.453863 7.229584 10.618052 6.047645 6.865374 37 H 4.432324 8.684138 11.342875 6.555530 7.251588 38 H 6.777276 10.756484 12.649444 7.951780 8.741297 39 H 7.114971 9.724669 9.753381 5.779981 7.444622 40 H 4.914975 7.361349 7.988971 3.627352 5.630656 41 H 6.571636 4.511185 2.587054 2.247866 3.719013 42 H 8.877864 4.500864 2.596601 5.987760 6.030585 43 H 7.363416 2.555109 4.506558 5.765374 5.380166 44 H 4.130648 2.333301 6.146766 3.360592 2.075340 45 H 3.542175 3.868062 6.737256 2.709223 2.045971 46 H 4.208253 4.652141 5.517020 2.616228 5.170354 47 H 3.467191 4.384445 6.609531 3.938573 5.954755 48 H 4.613223 3.474494 4.914502 3.348402 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473919 6.432600 0.000000 9 N 9.129765 11.228669 7.624246 0.000000 10 C 1.320059 1.359438 5.760420 9.918794 0.000000 11 C 2.203382 1.321551 5.650300 11.284505 2.088278 12 C 2.438350 3.602058 3.345575 9.962179 3.475130 13 C 3.300436 4.376154 2.955550 9.967129 4.273122 14 C 4.630644 5.868256 2.474294 10.036519 5.726937 15 C 5.748404 6.878857 3.182275 10.375209 6.761323 16 C 4.757583 6.437132 1.302970 8.885009 6.016453 17 C 6.084689 8.072156 2.305147 7.760267 7.402758 18 C 5.281833 7.385472 1.379652 6.862025 6.588977 19 C 8.207618 10.362344 6.482003 1.159868 9.081713 20 C 5.646602 7.874005 2.463317 5.387437 6.877654 21 C 6.531701 8.782600 3.726330 4.831213 7.724829 22 C 7.239052 9.494511 4.871027 3.508716 8.326559 23 C 7.162941 9.378664 5.079506 2.595292 8.156184 24 C 6.363310 8.530810 4.247540 3.509228 7.354315 25 C 5.554092 7.739524 2.868488 4.831981 6.674661 26 C 3.992562 4.275668 4.420511 11.307925 4.589260 27 C 4.332412 4.331941 5.187295 11.481471 4.664557 28 C 5.394029 4.861260 6.538353 12.795914 5.475154 29 C 6.087887 5.318273 7.208761 13.881053 6.152460 30 C 5.851886 5.268631 6.681892 13.747031 6.095324 31 C 4.872707 4.765893 5.351237 12.525758 5.362402 32 H 2.099311 2.151382 6.394550 9.639420 1.080842 33 H 3.231543 2.148777 6.124202 12.220657 3.147861 34 H 3.267465 5.017107 1.925717 8.129018 4.390552 35 H 5.106448 6.100790 3.316509 10.930660 6.141603 36 H 6.956496 8.969984 3.347934 7.718694 8.263700 37 H 6.897188 9.102159 4.065816 5.634880 8.115429 38 H 8.057542 10.296738 5.827833 3.491394 9.115071 39 H 6.624265 8.679090 4.887648 3.492254 7.493289 40 H 5.166174 7.237001 2.525516 5.645480 6.257295 41 H 4.125362 4.412130 4.937490 10.680399 4.472136 42 H 7.023877 6.024965 8.283463 14.883515 6.960051 43 H 6.650978 5.945727 7.440729 14.656840 6.868711 44 H 3.262785 3.968665 4.036829 10.874972 4.124963 45 H 2.522761 4.196156 2.737585 9.113347 3.756312 46 H 5.645350 6.910565 3.002160 9.651506 6.643468 47 H 6.656417 7.875527 3.486573 10.576472 7.732452 48 H 6.074535 6.861006 4.184787 11.331446 6.938706 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346209 1.553552 0.000000 14 C 4.760525 2.549244 1.563828 0.000000 15 C 5.839245 3.921322 2.560288 1.535517 0.000000 16 C 5.443123 2.968068 2.521201 1.506484 2.487517 17 C 7.220880 4.774937 4.810182 3.917143 4.683953 18 C 6.668570 4.355302 4.256149 3.668870 4.359657 19 C 10.330537 8.891734 8.888678 8.909282 9.277138 20 C 7.372779 5.318758 5.261085 4.931366 5.495106 21 C 8.341284 6.338618 6.491759 6.137504 6.787104 22 C 9.212176 7.410166 7.553774 7.333968 7.902559 23 C 9.215761 7.603530 7.587456 7.528033 7.942570 24 C 8.348825 6.779865 6.569519 6.589150 6.879291 25 C 7.384630 5.594721 5.322007 5.229790 5.568190 26 C 3.218325 2.512418 1.526216 2.538105 3.003481 27 C 3.606154 3.567799 2.533171 3.629272 3.682322 28 C 4.237621 4.702561 3.806452 4.778962 4.684931 29 C 4.539484 5.064422 4.351045 5.133819 5.126061 30 C 4.231989 4.383433 3.849076 4.427624 4.658709 31 C 3.575053 3.107888 2.562992 3.125095 3.624942 32 H 3.131939 4.461794 5.200861 6.636530 7.615854 33 H 1.080476 2.854823 3.539223 4.812915 5.838324 34 H 4.375785 2.655582 1.924539 2.487729 3.075468 35 H 4.872443 2.749968 2.166466 1.092105 2.154477 36 H 8.144797 5.732925 5.869200 4.953812 5.683867 37 H 8.579319 6.487953 6.781028 6.303461 7.067057 38 H 10.039761 8.262437 8.510132 8.263333 8.882945 39 H 8.602527 7.243116 6.914226 7.064389 7.216361 40 H 6.852347 5.129341 4.619169 4.608382 4.789541 41 H 3.913591 3.807952 2.725462 3.871182 3.833184 42 H 5.362958 6.109003 5.433900 6.185464 6.093908 43 H 4.886591 5.066509 4.698363 5.102202 5.371717 44 H 2.733447 1.090362 2.190365 2.807762 4.226711 45 H 3.308986 1.090311 2.180515 2.762003 4.198773 46 H 6.023826 4.220625 2.781880 2.169543 1.092036 47 H 6.795302 4.715334 3.510893 2.171498 1.092344 48 H 5.800456 4.242355 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734864 6.613642 5.702161 0.000000 20 C 3.596575 2.537506 1.474672 4.227570 0.000000 21 C 4.716926 3.034764 2.503544 3.719573 1.400257 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316428 5.202702 4.266744 1.435425 2.792145 24 C 5.538500 4.939361 3.764804 2.453769 2.421024 25 C 4.155894 3.756641 2.486857 3.720075 1.399873 26 C 3.866643 6.243131 5.748521 10.258684 6.749523 27 C 4.882187 7.240856 6.554880 10.498097 7.363953 28 C 6.137859 8.534734 7.908920 11.833916 8.745467 29 C 6.585755 8.991447 8.551319 12.879526 9.539205 30 C 5.874222 8.214219 7.955365 12.693956 9.079912 31 C 4.527829 6.848398 6.598260 11.451265 7.747343 32 H 6.812695 8.022341 7.120124 8.897603 7.200281 33 H 5.697681 7.608896 7.193521 11.235467 8.050037 34 H 2.452593 4.194870 3.175114 7.071879 3.772043 35 H 2.120056 4.267352 4.329134 9.789998 5.699091 36 H 3.489689 1.079781 2.208799 6.611425 2.940092 37 H 4.822886 2.753562 2.729235 4.584729 2.161153 38 H 6.859489 5.077099 4.648592 2.675414 3.403666 39 H 6.179939 5.875691 4.633378 2.675763 3.403989 40 H 3.778716 4.023042 2.686532 4.593561 2.150957 41 H 4.904085 7.143393 6.283374 9.740123 6.905379 42 H 7.650938 10.059254 9.629156 13.898162 10.611097 43 H 6.517843 8.773350 8.654941 13.585766 9.854567 44 H 3.356184 5.095578 4.951182 9.787891 6.059456 45 H 2.579626 3.931038 3.509183 8.029939 4.423479 46 H 2.771812 4.805721 4.202349 8.590508 5.102829 47 H 2.697406 4.501021 4.416716 9.468571 5.611725 48 H 3.440359 5.716459 5.412477 10.249668 6.538475 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789275 2.426748 1.399154 0.000000 25 C 2.414420 2.789178 2.407555 1.386117 0.000000 26 C 8.005830 9.042370 8.997975 7.904680 6.702534 27 C 8.678799 9.581025 9.337490 8.131690 7.056565 28 C 10.061997 10.964318 10.697985 9.472031 8.421330 29 C 10.818287 11.820296 11.680825 10.510325 9.378120 30 C 10.293816 11.396379 11.419504 10.343104 9.121260 31 C 8.937343 10.064351 10.147672 9.121916 7.867658 32 H 7.958669 8.392393 8.116594 7.367630 6.879242 33 H 9.047074 10.005541 10.068071 9.183486 8.135966 34 H 5.091478 5.978182 5.818163 4.709110 3.526650 35 H 6.793387 8.061467 8.385689 7.534674 6.162439 36 H 2.942652 4.262008 5.272427 5.281556 4.281345 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157054 1.083981 2.147629 40 H 3.395717 3.872730 3.390733 2.142424 1.083569 41 H 8.238906 9.026201 8.650733 7.392192 6.418909 42 H 11.896284 12.887144 12.719661 11.529511 10.419238 43 H 11.021483 12.176219 12.282691 11.252619 9.998033 44 H 6.996769 8.149113 8.469459 7.717587 6.493432 45 H 5.341780 6.429187 6.724694 6.024359 4.851660 46 H 6.461567 7.448735 7.319118 6.159473 4.927981 47 H 6.817043 7.974651 8.117561 7.145103 5.828714 48 H 7.844101 8.946247 8.938073 7.824691 6.542610 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390395 0.000000 31 C 1.394885 2.378961 2.720486 2.394076 1.384315 32 H 5.559278 5.492104 6.269274 7.036581 7.090167 33 H 3.050254 3.544584 3.919353 3.900399 3.445946 34 H 3.196753 3.609167 4.993500 5.876991 5.634913 35 H 2.758513 4.040224 4.998761 5.055839 4.099592 36 H 7.296787 8.316053 9.604902 10.031256 9.209553 37 H 8.304561 9.118248 10.487080 11.129001 10.480199 38 H 10.013693 10.597164 11.981340 12.807194 12.337559 39 H 8.131703 8.174267 9.461539 10.592626 10.567035 40 H 5.898127 6.137363 7.480385 8.486060 8.320213 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752826 3.993112 4.928697 4.987987 4.059273 45 H 3.461360 4.469100 5.690029 6.121677 5.431051 46 H 3.332392 3.678426 4.770602 5.476008 5.248152 47 H 4.010132 4.742997 5.666678 5.989833 5.425340 48 H 2.668729 3.205927 3.956646 4.270802 3.875391 31 32 33 34 35 31 C 0.000000 32 H 6.399178 0.000000 33 H 2.983714 4.162756 0.000000 34 H 4.434742 5.026382 4.940748 0.000000 35 H 2.823940 7.125602 4.717516 3.490636 0.000000 36 H 7.846073 8.836512 8.537638 5.235119 5.212420 37 H 9.101549 8.416423 9.218572 5.621959 6.806306 38 H 10.990885 9.138912 10.837190 6.998902 8.928220 39 H 9.422333 7.415461 9.463819 4.995796 8.072150 40 H 7.124635 6.526174 7.563917 2.752150 5.623872 41 H 3.367027 5.154290 4.127854 3.169632 4.522702 42 H 3.386796 7.794900 4.662387 6.930415 6.063115 43 H 2.135611 7.882683 3.961403 6.556479 4.572294 44 H 2.821855 5.161064 2.695794 3.633811 2.562418 45 H 4.113923 4.605656 3.796529 2.540024 3.070382 46 H 4.258857 7.390178 6.180647 2.647554 3.061408 47 H 4.432534 8.586674 6.758131 3.888618 2.512409 48 H 3.076575 7.833235 5.640885 3.742615 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747532 4.298137 4.956573 2.472074 0.000000 41 H 8.219129 8.789858 10.064652 7.332283 5.455008 42 H 11.095182 12.212070 13.878551 11.571038 9.507472 43 H 9.719645 11.124177 13.085637 11.528936 9.238497 44 H 5.985654 7.000157 8.945284 8.242295 6.075948 45 H 4.836540 5.447505 7.241173 6.598898 4.561422 46 H 5.816578 6.899048 8.475660 6.380728 4.040658 47 H 5.392987 7.007429 8.908449 7.556118 5.157919 48 H 6.714277 8.125819 9.936734 8.085710 5.700194 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475938 5.984943 4.539058 0.000000 45 H 4.538463 7.176845 6.087644 1.771928 0.000000 46 H 3.518071 6.435863 6.082559 4.762067 4.411487 47 H 4.911899 6.909263 6.005730 4.906651 4.853116 48 H 3.563984 5.172016 4.573535 4.424016 4.756340 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318995 0.0729725 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4742737030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4318172360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000489 -0.000036 -0.000064 Rot= 1.000000 -0.000002 0.000007 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3660 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 0.000002101 0.000001549 2 9 0.000000550 0.000001885 0.000001318 3 9 -0.000001540 -0.000000561 -0.000000597 4 8 -0.000000312 -0.000000338 -0.000000262 5 7 0.000001364 -0.000000352 -0.000000399 6 7 0.000001367 -0.000001416 -0.000000669 7 7 0.000002344 -0.000001332 -0.000000805 8 7 0.000000360 -0.000000046 0.000000915 9 7 0.000000150 -0.000003402 -0.000001810 10 6 0.000002660 -0.000001645 -0.000000279 11 6 0.000001361 -0.000000624 0.000000516 12 6 0.000000449 0.000000381 0.000000674 13 6 0.000000019 0.000001407 0.000000144 14 6 -0.000000777 0.000001139 0.000000487 15 6 -0.000002061 0.000001571 0.000000381 16 6 -0.000000854 0.000001091 0.000000676 17 6 0.000000008 0.000001107 0.000000795 18 6 -0.000000458 0.000000811 0.000000097 19 6 -0.000000484 -0.000002128 -0.000001812 20 6 0.000000064 -0.000000179 -0.000000420 21 6 0.000000417 -0.000000086 0.000000230 22 6 0.000000111 -0.000000989 -0.000000285 23 6 0.000000075 -0.000001849 -0.000001616 24 6 -0.000000198 -0.000001724 -0.000000801 25 6 -0.000000749 -0.000001024 -0.000001047 26 6 -0.000000148 0.000000764 0.000000138 27 6 -0.000000979 0.000000087 -0.000000510 28 6 -0.000001315 -0.000000091 -0.000000224 29 6 -0.000001012 0.000000662 0.000000306 30 6 -0.000000026 0.000001268 0.000000862 31 6 -0.000000001 0.000001146 0.000000382 32 1 0.000002330 -0.000002322 -0.000000968 33 1 0.000001841 -0.000000042 0.000000500 34 1 -0.000000429 -0.000000555 -0.000000245 35 1 -0.000000178 0.000001568 0.000001160 36 1 0.000000578 0.000001474 0.000000859 37 1 0.000001196 -0.000000045 0.000000209 38 1 0.000000931 -0.000001161 -0.000000553 39 1 -0.000001001 -0.000002275 -0.000001636 40 1 -0.000001035 -0.000001007 -0.000000728 41 1 -0.000001075 -0.000000564 -0.000000633 42 1 -0.000001084 0.000000782 0.000000389 43 1 -0.000000031 0.000001916 0.000001222 44 1 0.000001807 0.000000471 0.000000998 45 1 0.000001311 0.000000331 0.000000238 46 1 -0.000001800 0.000000523 0.000000052 47 1 -0.000001959 0.000001883 0.000000624 48 1 -0.000001946 0.000001392 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000672 RMS 0.000000154 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 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= -6.87D-08 DEPred=-6.88D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.87D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00255 0.00385 0.00398 0.00675 Eigenvalues --- 0.00844 0.00871 0.01018 0.01204 0.01379 Eigenvalues --- 0.01518 0.01584 0.01664 0.01802 0.01848 Eigenvalues --- 0.01917 0.01955 0.02020 0.02051 0.02114 Eigenvalues --- 0.02168 0.02182 0.02255 0.02285 0.02424 Eigenvalues --- 0.02445 0.02499 0.02614 0.02642 0.02903 Eigenvalues --- 0.03149 0.03397 0.03901 0.04215 0.04463 Eigenvalues --- 0.04801 0.05047 0.05121 0.05246 0.05471 Eigenvalues --- 0.05528 0.05802 0.06084 0.06749 0.06988 Eigenvalues --- 0.08051 0.08231 0.08410 0.09784 0.10564 Eigenvalues --- 0.10759 0.12507 0.12902 0.13394 0.13472 Eigenvalues --- 0.13946 0.14103 0.14584 0.14948 0.15201 Eigenvalues --- 0.15480 0.15656 0.15820 0.16006 0.16378 Eigenvalues --- 0.17070 0.17473 0.18410 0.18871 0.19304 Eigenvalues --- 0.20235 0.20840 0.21057 0.21405 0.21834 Eigenvalues --- 0.22187 0.22429 0.22745 0.22924 0.23307 Eigenvalues --- 0.23821 0.23892 0.25637 0.25989 0.26428 Eigenvalues --- 0.27431 0.28272 0.28810 0.29476 0.29628 Eigenvalues --- 0.30104 0.31609 0.32513 0.33140 0.33462 Eigenvalues --- 0.33504 0.34187 0.34524 0.34611 0.34842 Eigenvalues --- 0.34955 0.35173 0.35360 0.35420 0.35573 Eigenvalues --- 0.35600 0.35745 0.36035 0.36168 0.36316 Eigenvalues --- 0.36620 0.37015 0.38173 0.39688 0.40132 Eigenvalues --- 0.41962 0.42459 0.42762 0.43832 0.43985 Eigenvalues --- 0.44534 0.45110 0.45631 0.46496 0.46788 Eigenvalues --- 0.47579 0.47749 0.48330 0.49122 0.49963 Eigenvalues --- 0.50617 0.51286 0.51955 0.52512 0.57646 Eigenvalues --- 0.59379 0.63712 1.24684 Eigenvalue 1 is 3.15D-09 Eigenvector: D58 D59 D34 D57 D37 1 -0.23556 -0.22846 0.22390 -0.22059 0.21279 D55 D56 D33 D54 D61 1 -0.19983 -0.19273 0.18510 -0.18486 -0.17874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-1.34670441D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44406 0.00353 0.00945 0.00059 0.54237 Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00001 2.46226 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00001 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00001 2.84685 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.321652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927809 6.677449 2 9 0 -2.006635 10.812449 2.835612 3 9 0 2.412508 9.468922 0.000284 4 8 0 1.072987 8.393373 4.471679 5 7 0 1.117151 11.170029 5.084227 6 7 0 2.152191 10.906912 5.913897 7 7 0 2.698871 12.551783 4.461742 8 7 0 -0.511456 7.358157 6.486297 9 7 0 3.789880 4.281648 11.978347 10 6 0 3.071511 11.760048 5.502112 11 6 0 1.463222 12.145993 4.227217 12 6 0 -0.104851 10.396210 5.145462 13 6 0 -0.064428 9.169036 4.193655 14 6 0 -1.365230 8.319589 4.372328 15 6 0 -1.373958 7.104417 3.433658 16 6 0 -1.499477 7.859411 5.800514 17 6 0 -2.209295 7.235648 8.040659 18 6 0 -0.891001 7.007022 7.765391 19 6 0 2.997851 4.743986 11.268258 20 6 0 0.109622 6.428801 8.681399 21 6 0 -0.108416 6.398266 10.064240 22 6 0 0.832816 5.843376 10.916333 23 6 0 2.017468 5.315913 10.389515 24 6 0 2.251204 5.348647 9.010414 25 6 0 1.300500 5.902369 8.167278 26 6 0 0.062701 9.652294 2.751559 27 6 0 1.188241 9.325195 1.997430 28 6 0 1.313648 9.799322 0.701844 29 6 0 0.353466 10.599953 0.105936 30 6 0 -0.775093 10.932422 0.846893 31 6 0 -0.898901 10.457705 2.141358 32 1 0 4.042825 11.817488 5.972715 33 1 0 0.793211 12.525502 3.469271 34 1 0 0.904146 7.946027 5.320580 35 1 0 -2.219756 8.957273 4.136022 36 1 0 -2.757824 7.022052 8.945876 37 1 0 -1.011565 6.825382 10.485906 38 1 0 0.658234 5.825207 11.985887 39 1 0 3.169870 4.940102 8.605246 40 1 0 1.475278 5.924005 7.098117 41 1 0 1.961437 8.705064 2.430488 42 1 0 0.486037 10.953405 -0.909314 43 1 0 -1.558322 11.555737 0.432463 44 1 0 -0.946309 11.045109 4.900994 45 1 0 -0.210020 10.061561 6.177803 46 1 0 -0.494903 6.482318 3.614769 47 1 0 -2.270669 6.503222 3.600058 48 1 0 -1.365210 7.426849 2.390092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.728014 5.419684 0.000000 4 O 4.649063 4.244138 4.790041 0.000000 5 N 5.472024 3.865511 5.515269 2.843762 0.000000 6 N 5.994185 5.174997 6.091502 3.092337 1.352365 7 N 7.660744 5.273649 5.430529 4.464972 2.190565 8 N 2.553178 5.243586 7.421136 2.764203 4.375903 9 N 9.348819 12.642806 13.125508 8.979859 10.105551 10 C 7.269444 5.813409 5.996136 4.048505 2.083812 11 C 6.607112 3.969234 5.092624 3.780767 1.344149 12 C 4.096455 3.020835 5.802569 2.419223 1.447699 13 C 4.035586 2.883964 4.879498 1.404516 2.488618 14 C 2.848940 2.997873 5.891267 2.441355 3.846300 15 C 3.717688 3.808863 5.631719 2.954053 5.045711 16 C 1.733227 4.215244 7.178914 2.944229 4.280187 17 C 1.717993 6.318788 9.539193 4.985110 5.940124 18 C 2.539594 6.326818 8.790392 4.077715 5.343401 19 C 8.191558 11.531723 12.232534 7.950888 9.114456 20 C 3.986054 7.607111 9.481950 4.744403 6.036058 21 C 4.704278 8.679937 10.819759 6.054164 7.005159 22 C 6.078592 9.902132 11.610346 6.934965 7.903641 23 C 6.760580 10.171861 11.195519 6.736734 7.951560 24 C 6.292508 9.279574 9.908840 5.590945 7.112630 25 C 4.975487 7.966975 8.980904 4.462546 6.106313 26 C 5.265292 2.373853 3.622807 2.358892 2.976025 27 C 6.429416 3.622390 2.346929 2.646409 3.596774 28 C 7.599801 4.074761 1.344932 4.030665 4.595947 29 C 7.843689 3.614743 2.351605 4.944331 5.068687 30 C 6.924005 2.342241 3.608237 4.795961 4.646724 31 C 5.600127 1.354588 4.065380 3.685132 3.637630 32 H 8.070192 6.888214 6.621453 4.774685 3.125410 33 H 6.765056 3.342934 4.898844 4.261172 2.133150 34 H 4.126569 4.781641 5.735845 0.974300 3.239664 35 H 2.848935 2.275558 6.230889 3.357499 4.114648 36 H 2.453860 7.229572 10.618056 6.047650 6.865382 37 H 4.432321 8.684116 11.342877 6.555524 7.251588 38 H 6.777270 10.756469 12.649459 7.951781 8.741317 39 H 7.114971 9.724677 9.753419 5.779998 7.444677 40 H 4.914978 7.361355 7.988996 3.627368 5.630699 41 H 6.571642 4.511185 2.587052 2.247877 3.719032 42 H 8.877859 4.500862 2.596603 5.987767 6.030570 43 H 7.363409 2.555110 4.506558 5.765379 5.380133 44 H 4.130615 2.333286 6.146786 3.360591 2.075342 45 H 3.542187 3.868062 6.737256 2.709210 2.045970 46 H 4.208272 4.652144 5.517005 2.616238 5.170363 47 H 3.467194 4.384464 6.609530 3.938582 5.954760 48 H 4.613225 3.474507 4.914508 3.348429 5.237545 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473960 6.432634 0.000000 9 N 9.129825 11.228749 7.624239 0.000000 10 C 1.320059 1.359439 5.760462 9.918878 0.000000 11 C 2.203381 1.321550 5.650325 11.284559 2.088277 12 C 2.438350 3.602059 3.345584 9.962185 3.475130 13 C 3.300431 4.376148 2.955558 9.967131 4.273116 14 C 4.630651 5.868252 2.474297 10.036517 5.726940 15 C 5.748415 6.878858 3.182278 10.375209 6.761330 16 C 4.757604 6.437142 1.302973 8.885005 6.016473 17 C 6.084723 8.072176 2.305148 7.760258 7.402791 18 C 5.281874 7.385503 1.379649 6.862020 6.589020 19 C 8.207678 10.362420 6.481997 1.159868 9.081795 20 C 5.646648 7.874048 2.463314 5.387433 6.877707 21 C 6.531736 8.782631 3.726326 4.831210 7.724872 22 C 7.239097 9.494559 4.871022 3.508717 8.326618 23 C 7.163000 9.378732 5.079501 2.595291 8.156261 24 C 6.363374 8.530885 4.247539 3.509222 7.354397 25 C 5.554147 7.739583 2.868484 4.831977 6.674728 26 C 3.992545 4.275646 4.420519 11.307932 4.589237 27 C 4.332405 4.331940 5.187305 11.481489 4.664548 28 C 5.394015 4.861246 6.538363 12.795936 5.475134 29 C 6.087860 5.318234 7.208768 13.881069 6.152422 30 C 5.851852 5.268576 6.681897 13.747038 6.095276 31 C 4.872679 4.765848 5.351243 12.525762 5.362362 32 H 2.099311 2.151382 6.394598 9.639527 1.080842 33 H 3.231541 2.148774 6.124219 12.220701 3.147858 34 H 3.267488 5.017134 1.925725 8.129022 4.390579 35 H 5.106452 6.100778 3.316511 10.930656 6.141600 36 H 6.956528 8.970000 3.347934 7.718687 8.263731 37 H 6.897211 9.102174 4.065813 5.634877 8.115458 38 H 8.057586 10.296785 5.827830 3.491395 9.115129 39 H 6.624337 8.679179 4.887648 3.492247 7.493382 40 H 5.166232 7.237064 2.525516 5.645473 6.257363 41 H 4.125367 4.412147 4.937504 10.680422 4.472143 42 H 7.023848 6.024922 8.283470 14.883533 6.960009 43 H 6.650940 5.945661 7.440733 14.656844 6.868655 44 H 3.262787 3.968671 4.036818 10.874963 4.124967 45 H 2.522758 4.196156 2.737595 9.113337 3.756310 46 H 5.645363 6.910569 3.002172 9.651516 6.643478 47 H 6.656427 7.875526 3.486562 10.576454 7.732458 48 H 6.074549 6.861008 4.184795 11.331456 6.938715 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346209 1.553553 0.000000 14 C 4.760521 2.549244 1.563831 0.000000 15 C 5.839247 3.921327 2.560295 1.535519 0.000000 16 C 5.443127 2.968068 2.521206 1.506487 2.487524 17 C 7.220886 4.774935 4.810185 3.917145 4.683958 18 C 6.668587 4.355302 4.256151 3.668870 4.359660 19 C 10.330588 8.891740 8.888681 8.909280 9.277139 20 C 7.372805 5.318758 5.261086 4.931365 5.495111 21 C 8.341297 6.338608 6.491754 6.137502 6.787109 22 C 9.212202 7.410161 7.553772 7.333966 7.902563 23 C 9.215806 7.603535 7.587459 7.528032 7.942572 24 C 8.348880 6.779878 6.569528 6.589153 6.879297 25 C 7.384673 5.594729 5.322013 5.229792 5.568195 26 C 3.218316 2.512420 1.526217 2.538106 3.003485 27 C 3.606170 3.567810 2.533174 3.629269 3.682318 28 C 4.237628 4.702569 3.806455 4.778959 4.684928 29 C 4.539467 5.064423 4.351046 5.133816 5.126061 30 C 4.231950 4.383428 3.849076 4.427623 4.658714 31 C 3.575017 3.107883 2.562993 3.125096 3.624949 32 H 3.131937 4.461794 5.200855 6.636536 7.615864 33 H 1.080475 2.854823 3.539229 4.812907 5.838326 34 H 4.375811 2.655587 1.924539 2.487730 3.075474 35 H 4.872431 2.749969 2.166472 1.092105 2.154475 36 H 8.144798 5.732918 5.869201 4.953813 5.683873 37 H 8.579316 6.487935 6.781019 6.303458 7.067064 38 H 10.039785 8.262432 8.510130 8.263330 8.882949 39 H 8.602595 7.243136 6.914240 7.064394 7.216367 40 H 6.852397 5.129356 4.619180 4.608388 4.789548 41 H 3.913623 3.807966 2.725464 3.871181 3.833181 42 H 5.362939 6.109004 5.433901 6.185460 6.093907 43 H 4.886542 5.066501 4.698364 5.102202 5.371723 44 H 2.733452 1.090360 2.190364 2.807747 4.226702 45 H 3.308985 1.090312 2.180515 2.762014 4.198784 46 H 6.023832 4.220629 2.781882 2.169546 1.092037 47 H 6.795302 4.715336 3.510900 2.171499 1.092344 48 H 5.800463 4.242366 2.824905 2.173993 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734860 6.613633 5.702156 0.000000 20 C 3.596574 2.537504 1.474672 4.227565 0.000000 21 C 4.716922 3.034762 2.503543 3.719570 1.400258 22 C 5.972905 4.411617 3.775455 2.453545 2.420881 23 C 6.316424 5.202695 4.266740 1.435424 2.792142 24 C 5.538501 4.939357 3.764803 2.453764 2.421024 25 C 4.155894 3.756638 2.486855 3.720071 1.399872 26 C 3.866646 6.243134 5.748523 10.258692 6.749526 27 C 4.882192 7.240861 6.554887 10.498115 7.363963 28 C 6.137863 8.534738 7.908926 11.833937 8.745478 29 C 6.585756 8.991447 8.551321 12.879540 9.539210 30 C 5.874222 8.214216 7.955364 12.693963 9.079912 31 C 4.527830 6.848396 6.598259 11.451269 7.747343 32 H 6.812719 8.022385 7.120177 8.897707 7.200348 33 H 5.697676 7.608888 7.193527 11.235508 8.050052 34 H 2.452599 4.194875 3.175119 7.071884 3.772048 35 H 2.120055 4.267351 4.329132 9.789995 5.699089 36 H 3.489686 1.079780 2.208800 6.611417 2.940092 37 H 4.822881 2.753563 2.729237 4.584725 2.161154 38 H 6.859485 5.077094 4.648591 2.675414 3.403666 39 H 6.179942 5.875688 4.633378 2.675759 3.403989 40 H 3.778721 4.023043 2.686533 4.593556 2.150957 41 H 4.904093 7.143403 6.283385 9.740147 6.905394 42 H 7.650939 10.059252 9.629158 13.898179 10.611103 43 H 6.517842 8.773345 8.654938 13.585769 9.854565 44 H 3.356159 5.095549 4.951159 9.787881 6.059435 45 H 2.579634 3.931045 3.509185 8.029930 4.423472 46 H 2.771828 4.805741 4.202364 8.590519 5.102847 47 H 2.697404 4.501017 4.416706 9.468554 5.611715 48 H 3.440366 5.716463 5.412483 10.249678 6.538484 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407628 1.399698 0.000000 24 C 2.789275 2.426749 1.399151 0.000000 25 C 2.414420 2.789178 2.407553 1.386118 0.000000 26 C 8.005827 9.042371 8.997982 7.904694 6.702544 27 C 8.678804 9.581035 9.337507 8.131713 7.056583 28 C 10.062003 10.964329 10.698004 9.472056 8.421349 29 C 10.818286 11.820300 11.680838 10.510345 9.378134 30 C 10.293809 11.396376 11.419509 10.343118 9.121269 31 C 8.937335 10.064346 10.147676 9.121927 7.867665 32 H 7.958728 8.392469 8.116691 7.367729 6.879323 33 H 9.047075 10.005554 10.068105 9.183532 8.136000 34 H 5.091478 5.978184 5.818168 4.709121 3.526659 35 H 6.793381 8.061462 8.385686 7.534676 6.162439 36 H 2.942653 4.262004 5.272420 5.281554 4.281343 37 H 1.084394 2.133388 3.385680 3.873434 3.402005 38 H 2.146829 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408643 2.157053 1.083982 2.147631 40 H 3.395717 3.872730 3.390730 2.142423 1.083569 41 H 8.238918 9.026218 8.650756 7.392220 6.418932 42 H 11.896283 12.887149 12.719675 11.529533 10.419253 43 H 11.021473 12.176213 12.282693 11.252630 9.998040 44 H 6.996736 8.149087 8.469446 7.717584 6.493423 45 H 5.341764 6.429173 6.724685 6.024356 4.851655 46 H 6.461587 7.448753 7.319131 6.159488 4.927996 47 H 6.817037 7.974641 8.117545 7.145091 5.828702 48 H 7.844110 8.946256 8.938083 7.824707 6.542624 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443027 2.785964 2.380713 1.390395 0.000000 31 C 1.394887 2.378961 2.720485 2.394076 1.384314 32 H 5.559254 5.492092 6.269249 7.036538 7.090115 33 H 3.050258 3.544620 3.919383 3.900402 3.445917 34 H 3.196756 3.609175 4.993508 5.876996 5.634916 35 H 2.758515 4.040221 4.998757 5.055835 4.099590 36 H 7.296786 8.316056 9.604904 10.031253 9.209546 37 H 8.304554 9.118248 10.487079 11.128993 10.480185 38 H 10.013693 10.597173 11.981351 12.807197 12.337554 39 H 8.131722 8.174296 9.461572 10.592654 10.567056 40 H 5.898142 6.137384 7.480409 8.486079 8.320229 41 H 2.146049 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162210 43 H 3.410135 3.868856 3.377243 2.162192 1.083384 44 H 2.752836 3.993131 4.928717 4.988002 4.059280 45 H 3.461362 4.469104 5.690032 6.121679 5.431051 46 H 3.332387 3.678411 4.770588 5.475998 5.248149 47 H 4.010140 4.742996 5.666679 5.989840 5.425355 48 H 2.668744 3.205934 3.956651 4.270808 3.875402 31 32 33 34 35 31 C 0.000000 32 H 6.399138 0.000000 33 H 2.983685 4.162753 0.000000 34 H 4.434744 5.026411 4.940774 0.000000 35 H 2.823941 7.125602 4.717498 3.490639 0.000000 36 H 7.846067 8.836556 8.537623 5.235124 5.212416 37 H 9.101536 8.416465 9.218555 5.621956 6.806299 38 H 10.990880 9.138989 10.837200 6.998904 8.928215 39 H 9.422350 7.415572 9.463881 4.995810 8.072155 40 H 7.124649 6.526253 7.563961 2.752163 5.623877 41 H 3.367028 5.154293 4.127901 3.169642 4.522701 42 H 3.386794 7.794852 4.662387 6.930420 6.063108 43 H 2.135611 7.882624 3.961357 6.556481 4.572293 44 H 2.821858 5.161068 2.695797 3.633806 2.562403 45 H 4.113925 4.605653 3.796528 2.540016 3.070401 46 H 4.258856 7.390192 6.180653 2.647560 3.061408 47 H 4.432549 8.586684 6.758130 3.888616 2.512412 48 H 3.076589 7.833247 5.640892 3.742631 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726897 2.457340 0.000000 39 H 6.291907 4.957374 4.303540 0.000000 40 H 4.747533 4.298138 4.956573 2.472073 0.000000 41 H 8.219138 8.789864 10.064668 7.332318 5.455034 42 H 11.095177 12.212062 13.878555 11.571069 9.507493 43 H 9.719635 11.124160 13.085629 11.528955 9.238511 44 H 5.985620 7.000115 8.945258 8.242301 6.075948 45 H 4.836543 5.447484 7.241159 6.598899 4.561423 46 H 5.816598 6.899069 8.475678 6.380741 4.040673 47 H 5.392983 7.007427 8.908439 7.556105 5.157909 48 H 6.714279 8.125826 9.936743 8.085729 5.700212 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475958 5.984957 4.539061 0.000000 45 H 4.538467 7.176846 6.087645 1.771929 0.000000 46 H 3.518058 6.435853 6.082558 4.762059 4.411494 47 H 4.911896 6.909269 6.005748 4.906638 4.853125 48 H 3.563993 5.172020 4.573546 4.424016 4.756357 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729722 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733683743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4309118985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3670 3580. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000847 0.000002220 0.000001035 2 9 0.000000439 0.000002079 0.000001136 3 9 -0.000001381 -0.000000983 -0.000001261 4 8 -0.000000945 -0.000000661 -0.000000445 5 7 0.000001239 -0.000000236 0.000000383 6 7 0.000001590 -0.000001256 -0.000000577 7 7 0.000002783 -0.000000908 0.000000721 8 7 -0.000002018 0.000002977 -0.000001865 9 7 0.000000011 -0.000003333 -0.000001837 10 6 0.000002601 -0.000001550 -0.000000663 11 6 0.000001008 -0.000001029 -0.000000569 12 6 0.000002020 -0.000001099 0.000001233 13 6 -0.000002373 0.000001381 -0.000000119 14 6 -0.000000835 0.000000545 0.000001391 15 6 -0.000000981 0.000001779 0.000001132 16 6 0.000001695 -0.000000723 -0.000000536 17 6 -0.000000075 0.000001857 0.000000095 18 6 -0.000000467 0.000000020 0.000002002 19 6 0.000000116 -0.000002646 -0.000001163 20 6 0.000000012 0.000000535 -0.000000136 21 6 -0.000000723 -0.000000462 -0.000000590 22 6 0.000001225 -0.000002026 0.000000222 23 6 0.000000532 -0.000001538 0.000000088 24 6 -0.000000876 -0.000001257 -0.000002751 25 6 0.000000506 -0.000002219 -0.000000978 26 6 -0.000001672 0.000001091 0.000000052 27 6 -0.000000668 0.000000505 -0.000000084 28 6 -0.000000613 -0.000000022 0.000000849 29 6 -0.000001446 0.000001117 0.000000123 30 6 -0.000000662 0.000000991 0.000000480 31 6 0.000001152 -0.000000028 0.000001700 32 1 0.000002596 -0.000002579 -0.000001043 33 1 0.000001439 0.000000038 -0.000000353 34 1 -0.000000321 -0.000000370 -0.000000524 35 1 0.000000463 0.000001977 0.000001044 36 1 0.000000485 0.000001057 0.000001697 37 1 0.000000455 0.000000163 0.000000090 38 1 0.000001104 -0.000000845 -0.000000594 39 1 -0.000001188 -0.000001991 -0.000001447 40 1 -0.000001378 -0.000000967 -0.000000853 41 1 -0.000001062 -0.000000754 -0.000000698 42 1 -0.000000804 0.000000834 0.000000016 43 1 0.000000047 0.000001915 0.000001275 44 1 0.000001257 0.000001607 0.000000726 45 1 0.000000957 0.000000346 -0.000000138 46 1 -0.000002321 0.000000858 0.000000009 47 1 -0.000001932 0.000002010 0.000000640 48 1 -0.000001839 0.000001581 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002192 RMS 0.000000418 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 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -2.27D-11 DEPred=-3.32D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00206 0.00377 0.00482 0.00521 Eigenvalues --- 0.00756 0.00924 0.01079 0.01371 0.01418 Eigenvalues --- 0.01532 0.01645 0.01704 0.01817 0.01858 Eigenvalues --- 0.01998 0.02047 0.02060 0.02084 0.02130 Eigenvalues --- 0.02175 0.02207 0.02257 0.02324 0.02342 Eigenvalues --- 0.02461 0.02516 0.02586 0.02676 0.02882 Eigenvalues --- 0.02950 0.03194 0.03828 0.04156 0.04347 Eigenvalues --- 0.04889 0.05067 0.05238 0.05407 0.05510 Eigenvalues --- 0.05589 0.05781 0.06100 0.06565 0.07067 Eigenvalues --- 0.08065 0.08303 0.08488 0.09645 0.10328 Eigenvalues --- 0.10935 0.12463 0.12977 0.13309 0.13604 Eigenvalues --- 0.13944 0.14203 0.14523 0.15014 0.15169 Eigenvalues --- 0.15533 0.15618 0.15821 0.16058 0.16417 Eigenvalues --- 0.17374 0.17869 0.18932 0.19019 0.19722 Eigenvalues --- 0.20283 0.20739 0.21018 0.21442 0.22144 Eigenvalues --- 0.22234 0.22679 0.22683 0.22941 0.23325 Eigenvalues --- 0.23510 0.23979 0.25456 0.25602 0.27147 Eigenvalues --- 0.27301 0.28115 0.28736 0.29685 0.30180 Eigenvalues --- 0.30579 0.31756 0.32580 0.33210 0.33427 Eigenvalues --- 0.33644 0.34211 0.34415 0.34640 0.34938 Eigenvalues --- 0.35105 0.35306 0.35358 0.35556 0.35580 Eigenvalues --- 0.35605 0.35779 0.36077 0.36248 0.36531 Eigenvalues --- 0.36817 0.37182 0.38525 0.39543 0.40435 Eigenvalues --- 0.41979 0.42704 0.42926 0.43666 0.43802 Eigenvalues --- 0.44153 0.44679 0.45714 0.46151 0.47081 Eigenvalues --- 0.47703 0.47933 0.48338 0.48891 0.49519 Eigenvalues --- 0.50927 0.51296 0.52025 0.52539 0.58367 Eigenvalues --- 0.59268 0.63969 1.24610 Eigenvalue 1 is 2.47D-08 Eigenvector: D63 D65 D67 D64 D66 1 0.31742 0.30195 0.29189 0.28770 0.27223 D68 D34 D33 D12 D7 1 0.26217 -0.16121 -0.14354 -0.14210 -0.13286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-8.78425442D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16625 0.79460 0.00272 0.03970 -0.00327 Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 -0.00001 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 -0.00001 0.00000 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00001 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 0.00000 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 -0.00001 2.25543 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90057 0.00000 0.00000 0.00000 -0.00001 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00001 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00001 1.93138 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 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2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 D1 0.00027 0.00000 0.00000 0.00000 -0.00001 0.00027 D2 3.12759 0.00000 0.00000 0.00001 0.00001 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00001 0.00001 0.00001 -3.11312 D5 1.26510 0.00000 -0.00001 0.00002 0.00001 1.26511 D6 -0.84828 0.00000 -0.00001 0.00002 0.00001 -0.84828 D7 -2.94936 0.00000 -0.00001 0.00002 0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00000 -0.00001 -0.00001 3.08669 D10 -0.00605 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14007 D12 -3.08135 0.00000 -0.00001 0.00001 0.00001 -3.08134 D13 0.06783 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3.07522 D32 -1.09165 0.00000 -0.00002 0.00002 0.00000 -1.09165 D33 3.07715 0.00000 -0.00002 0.00002 -0.00001 3.07714 D34 -1.08393 0.00000 -0.00002 0.00001 -0.00001 -1.08394 D35 1.03238 0.00000 -0.00002 0.00001 0.00000 1.03237 D36 -1.11090 0.00000 -0.00002 0.00001 -0.00001 -1.11091 D37 1.01121 0.00000 -0.00002 0.00001 -0.00001 1.01119 D38 3.12752 0.00000 -0.00002 0.00001 -0.00001 3.12751 D39 -1.04250 0.00000 0.00000 0.00001 0.00001 -1.04249 D40 1.08930 0.00000 0.00000 0.00000 0.00000 1.08930 D41 -3.13076 0.00000 0.00000 0.00001 0.00001 -3.13075 D42 3.12818 0.00000 0.00000 0.00001 0.00001 3.12819 D43 -1.02321 0.00000 0.00000 0.00001 0.00001 -1.02320 D44 1.03992 0.00000 0.00000 0.00001 0.00001 1.03993 D45 1.02361 0.00000 0.00000 0.00000 0.00000 1.02361 D46 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D47 -1.06465 0.00000 0.00000 0.00000 0.00000 -1.06465 D48 -0.02872 0.00000 -0.00001 0.00001 0.00000 -0.02872 D49 -3.13846 0.00000 -0.00001 0.00001 0.00000 -3.13846 D50 2.04350 0.00000 -0.00001 0.00001 0.00000 2.04350 D51 -1.06623 0.00000 -0.00001 0.00001 0.00000 -1.06624 D52 -2.13101 0.00000 -0.00001 0.00001 0.00001 -2.13100 D53 1.04244 0.00000 -0.00001 0.00001 0.00000 1.04244 D54 1.00710 0.00000 0.00001 0.00001 0.00002 1.00713 D55 3.10355 0.00000 0.00001 0.00001 0.00002 3.10357 D56 -1.08917 0.00000 0.00001 0.00001 0.00002 -1.08915 D57 -1.13149 0.00000 0.00002 0.00001 0.00003 -1.13146 D58 0.96495 0.00000 0.00002 0.00001 0.00003 0.96498 D59 3.05542 0.00000 0.00002 0.00001 0.00003 3.05545 D60 3.08508 0.00000 0.00001 0.00001 0.00002 3.08509 D61 -1.10167 0.00000 0.00001 0.00001 0.00002 -1.10165 D62 0.98880 0.00000 0.00001 0.00001 0.00002 0.98882 D63 2.36971 0.00000 0.00000 -0.00005 -0.00005 2.36967 D64 -0.78751 0.00000 0.00001 -0.00004 -0.00003 -0.78754 D65 -1.76450 0.00000 0.00000 -0.00005 -0.00005 -1.76455 D66 1.36146 0.00000 0.00000 -0.00004 -0.00003 1.36143 D67 0.30968 0.00000 0.00000 -0.00004 -0.00004 0.30964 D68 -2.84754 0.00000 0.00001 -0.00003 -0.00002 -2.84757 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13761 0.00000 0.00001 0.00001 0.00002 3.13763 D71 3.10448 0.00000 0.00000 -0.00001 -0.00001 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00001 0.00000 0.00001 2.83194 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32083 0.00000 0.00001 0.00000 0.00001 -0.32083 D76 2.82300 0.00000 0.00000 -0.00001 0.00000 2.82300 D77 3.13263 0.00000 0.00001 0.00000 0.00001 3.13264 D78 -0.02747 0.00000 0.00000 0.00001 0.00001 -0.02746 D79 -0.01119 0.00000 0.00001 0.00000 0.00002 -0.01117 D80 3.11189 0.00000 0.00001 0.00001 0.00002 3.11191 D81 -3.13627 0.00000 -0.00001 0.00000 -0.00001 -3.13628 D82 -0.00122 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D83 0.00752 0.00000 -0.00001 -0.00001 -0.00002 0.00750 D84 -3.14061 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11605 0.00000 0.00000 -0.00001 -0.00001 -3.11606 D88 0.01589 0.00000 0.00000 -0.00001 -0.00001 0.01588 D89 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D90 0.00038 0.00000 0.00000 0.00000 -0.00001 0.00037 D91 0.00597 0.00000 0.00001 0.00000 0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D94 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00399 0.00000 0.00001 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10967 0.00000 0.00000 0.00000 -0.00001 -3.10968 D102 0.02725 0.00000 0.00001 0.00000 0.00001 0.02726 D103 0.00178 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D105 -0.02211 0.00000 0.00000 0.00001 0.00001 -0.02210 D106 3.10875 0.00000 0.00000 0.00000 0.00001 3.10875 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13913 0.00000 0.00001 0.00000 0.00002 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00001 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13734 0.00000 -0.00001 0.00000 -0.00001 -3.13735 D113 -3.14040 0.00000 -0.00001 -0.00001 -0.00002 -3.14042 D114 0.00066 0.00000 -0.00001 -0.00001 -0.00001 0.00065 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 -0.00001 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.528007D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927871 6.677470 2 9 0 -2.006640 10.812441 2.835584 3 9 0 2.412527 9.468891 0.000303 4 8 0 1.072988 8.393405 4.471699 5 7 0 1.117123 11.170062 5.084228 6 7 0 2.152171 10.906947 5.913889 7 7 0 2.698831 12.551826 4.461735 8 7 0 -0.511460 7.358170 6.486305 9 7 0 3.789877 4.281561 11.978304 10 6 0 3.071484 11.760089 5.502100 11 6 0 1.463183 12.146028 4.227215 12 6 0 -0.104873 10.396234 5.145458 13 6 0 -0.064434 9.169055 4.193662 14 6 0 -1.365222 8.319593 4.372334 15 6 0 -1.373918 7.104407 3.433685 16 6 0 -1.499472 7.859427 5.800521 17 6 0 -2.209286 7.235711 8.040683 18 6 0 -0.891000 7.007049 7.765407 19 6 0 2.997850 4.743920 11.268227 20 6 0 0.109620 6.428801 8.681403 21 6 0 -0.108405 6.398260 10.064247 22 6 0 0.832832 5.843353 10.916329 23 6 0 2.017470 5.315875 10.389497 24 6 0 2.251185 5.348603 9.010389 25 6 0 1.300480 5.902339 8.167266 26 6 0 0.062703 9.652298 2.751563 27 6 0 1.188254 9.325198 1.997448 28 6 0 1.313667 9.799304 0.701856 29 6 0 0.353483 10.599921 0.105928 30 6 0 -0.775086 10.932387 0.846868 31 6 0 -0.898899 10.457689 2.141342 32 1 0 4.042804 11.817530 5.972694 33 1 0 0.793167 12.525530 3.469269 34 1 0 0.904143 7.946059 5.320600 35 1 0 -2.219750 8.957265 4.136009 36 1 0 -2.757813 7.022126 8.945906 37 1 0 -1.011547 6.825384 10.485925 38 1 0 0.658262 5.825189 11.985885 39 1 0 3.169840 4.940043 8.605210 40 1 0 1.475241 5.923969 7.098102 41 1 0 1.961446 8.705073 2.430521 42 1 0 0.486064 10.953359 -0.909327 43 1 0 -1.558316 11.555693 0.432426 44 1 0 -0.946332 11.045132 4.900982 45 1 0 -0.210055 10.061589 6.177799 46 1 0 -0.494868 6.482314 3.614831 47 1 0 -2.270633 6.503214 3.600068 48 1 0 -1.365140 7.426826 2.390115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904443 0.000000 3 F 8.728004 5.419685 0.000000 4 O 4.649050 4.244138 4.790034 0.000000 5 N 5.471981 3.865512 5.515284 2.843759 0.000000 6 N 5.994147 5.174997 6.091494 3.092320 1.352365 7 N 7.660702 5.273641 5.430547 4.464968 2.190564 8 N 2.553174 5.243598 7.421123 2.764203 4.375914 9 N 9.348830 12.642837 13.125472 8.979859 10.105610 10 C 7.269405 5.813405 5.996131 4.048490 2.083812 11 C 6.607068 3.969227 5.092652 3.780767 1.344150 12 C 4.096416 3.020838 5.802577 2.419221 1.447699 13 C 4.035567 2.883965 4.879498 1.404516 2.488617 14 C 2.848941 2.997884 5.891259 2.441349 3.846297 15 C 3.717710 3.808881 5.631701 2.954037 5.045704 16 C 1.733228 4.215253 7.178903 2.944223 4.280181 17 C 1.717994 6.318791 9.539181 4.985100 5.940096 18 C 2.539595 6.326833 8.790381 4.077713 5.343403 19 C 8.191568 11.531753 12.232501 7.950888 9.114509 20 C 3.986057 7.607132 9.481933 4.744403 6.036082 21 C 4.704289 8.679968 10.819743 6.054162 7.005183 22 C 6.078605 9.902165 11.610323 6.934962 7.903673 23 C 6.760589 10.171887 11.195489 6.736733 7.951604 24 C 6.292509 9.279591 9.908807 5.590946 7.112680 25 C 4.975487 7.966993 8.980882 4.462553 6.106361 26 C 5.265279 2.373851 3.622809 2.358889 2.976028 27 C 6.429405 3.622390 2.346931 2.646402 3.596775 28 C 7.599791 4.074761 1.344933 4.030657 4.595954 29 C 7.843682 3.614743 2.351606 4.944326 5.068696 30 C 6.923999 2.342243 3.608237 4.795957 4.646737 31 C 5.600118 1.354589 4.065380 3.685128 3.637637 32 H 8.070155 6.888209 6.621432 4.774665 3.125411 33 H 6.765012 3.342925 4.898887 4.261176 2.133152 34 H 4.126554 4.781643 5.735835 0.974299 3.239665 35 H 2.848938 2.275566 6.230877 3.357491 4.114646 36 H 2.453864 7.229577 10.618046 6.047641 6.865352 37 H 4.432336 8.684155 11.342869 6.555523 7.251606 38 H 6.777285 10.756504 12.649434 7.951774 8.741343 39 H 7.114968 9.724689 9.753380 5.780001 7.444736 40 H 4.914969 7.361366 7.988976 3.627384 5.630758 41 H 6.571625 4.511183 2.587055 2.247867 3.719034 42 H 8.877855 4.500865 2.596600 5.987761 6.030580 43 H 7.363404 2.555109 4.506559 5.765375 5.380144 44 H 4.130581 2.333295 6.146798 3.360594 2.075339 45 H 3.542132 3.868061 6.737262 2.709209 2.045974 46 H 4.208278 4.652169 5.517010 2.616230 5.170360 47 H 3.467238 4.384469 6.609504 3.938573 5.954754 48 H 4.613252 3.474529 4.914469 3.348393 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473970 6.432645 0.000000 9 N 9.129893 11.228824 7.624243 0.000000 10 C 1.320060 1.359440 5.760472 9.918956 0.000000 11 C 2.203382 1.321552 5.650335 11.284623 2.088279 12 C 2.438352 3.602057 3.345597 9.962233 3.475131 13 C 3.300423 4.376145 2.955562 9.967145 4.273108 14 C 4.630642 5.868247 2.474291 10.036510 5.726931 15 C 5.748393 6.878848 3.182251 10.375151 6.761309 16 C 4.757597 6.437135 1.302969 8.885007 6.016466 17 C 6.084697 8.072147 2.305147 7.760272 7.402765 18 C 5.281876 7.385505 1.379652 6.862026 6.589023 19 C 8.207741 10.362487 6.482001 1.159868 9.081865 20 C 5.646676 7.874075 2.463316 5.387438 6.877736 21 C 6.531763 8.782658 3.726332 4.831215 7.724900 22 C 7.239133 9.494596 4.871027 3.508718 8.326656 23 C 7.163051 9.378785 5.079504 2.595293 8.156316 24 C 6.363435 8.530947 4.247537 3.509227 7.354464 25 C 5.554205 7.739640 2.868484 4.831980 6.674789 26 C 3.992534 4.275644 4.420519 11.307936 4.589227 27 C 4.332386 4.331937 5.187298 11.481472 4.664528 28 C 5.394001 4.861250 6.538354 12.795913 5.475120 29 C 6.087853 5.318237 7.208764 13.881059 6.152413 30 C 5.851853 5.268581 6.681899 13.747045 6.095274 31 C 4.872676 4.765847 5.351246 12.525774 5.362357 32 H 2.099312 2.151383 6.394607 9.639614 1.080843 33 H 3.231543 2.148776 6.124228 12.220760 3.147861 34 H 3.267480 5.017136 1.925724 8.129024 4.390573 35 H 5.106448 6.100771 3.316512 10.930664 6.141594 36 H 6.956501 8.969969 3.347934 7.718703 8.263703 37 H 6.897230 9.102193 4.065822 5.634883 8.115477 38 H 8.057615 10.296815 5.827835 3.491398 9.115160 39 H 6.624410 8.679256 4.887644 3.492250 7.493464 40 H 5.166301 7.237133 2.525511 5.645478 6.257437 41 H 4.125345 4.412151 4.937489 10.680393 4.472125 42 H 7.023841 6.024927 8.283466 14.883518 6.960000 43 H 6.650941 5.945663 7.440736 14.656857 6.868654 44 H 3.262790 3.968662 4.036837 10.875020 4.124966 45 H 2.522774 4.196162 2.737608 9.113399 3.756323 46 H 5.645340 6.910567 3.002126 9.651427 6.643459 47 H 6.656413 7.875516 3.486546 10.576407 7.732443 48 H 6.074513 6.860984 4.184765 11.331384 6.938678 11 12 13 14 15 11 C 0.000000 12 C 2.522647 0.000000 13 C 3.346208 1.553551 0.000000 14 C 4.760519 2.549243 1.563828 0.000000 15 C 5.839244 3.921322 2.560289 1.535517 0.000000 16 C 5.443121 2.968064 2.521201 1.506484 2.487515 17 C 7.220857 4.774912 4.810175 3.917146 4.683964 18 C 6.668589 4.355307 4.256154 3.668870 4.359645 19 C 10.330646 8.891785 8.888694 8.909275 9.277085 20 C 7.372829 5.318782 5.261094 4.931362 5.495078 21 C 8.341322 6.338634 6.491764 6.137506 6.787085 22 C 9.212236 7.410193 7.553783 7.333967 7.902529 23 C 9.215852 7.603573 7.587469 7.528026 7.942523 24 C 8.348933 6.779917 6.569536 6.589138 6.879233 25 C 7.384722 5.594769 5.322026 5.229780 5.568139 26 C 3.218320 2.512421 1.526217 2.538104 3.003483 27 C 3.606179 3.567809 2.533173 3.629265 3.682311 28 C 4.237644 4.702572 3.806453 4.778954 4.684919 29 C 4.539481 5.064429 4.351046 5.133816 5.126060 30 C 4.231964 4.383437 3.849077 4.427625 4.658717 31 C 3.575023 3.107889 2.562992 3.125098 3.624954 32 H 3.131940 4.461796 5.200844 6.636524 7.615836 33 H 1.080475 2.854818 3.539230 4.812907 5.838329 34 H 4.375815 2.655588 1.924539 2.487721 3.075449 35 H 4.872425 2.749968 2.166463 1.092105 2.154477 36 H 8.144766 5.732896 5.869192 4.953816 5.683882 37 H 8.579335 6.487959 6.781031 6.303470 7.067054 38 H 10.039813 8.262461 8.510139 8.263334 8.882920 39 H 8.602658 7.243179 6.914248 7.064374 7.216293 40 H 6.852456 5.129399 4.619195 4.608368 4.789478 41 H 3.913635 3.807963 2.725461 3.871169 3.833161 42 H 5.362955 6.109011 5.433901 6.185461 6.093907 43 H 4.886550 5.066509 4.698363 5.102206 5.371731 44 H 2.733440 1.090362 2.190367 2.807757 4.226713 45 H 3.308985 1.090311 2.180510 2.762005 4.198770 46 H 6.023838 4.220626 2.781887 2.169543 1.092036 47 H 6.795296 4.715332 3.510894 2.171496 1.092344 48 H 5.800450 4.242355 2.824886 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734863 6.613647 5.702162 0.000000 20 C 3.596575 2.537508 1.474673 4.227571 0.000000 21 C 4.716931 3.034771 2.503546 3.719574 1.400258 22 C 5.972913 4.411630 3.775459 2.453546 2.420884 23 C 6.316426 5.202707 4.266745 1.435425 2.792146 24 C 5.538495 4.939363 3.764804 2.453769 2.421025 25 C 4.155889 3.756643 2.486858 3.720075 1.399875 26 C 3.866642 6.243126 5.748524 10.258696 6.749529 27 C 4.882184 7.240851 6.554881 10.498099 7.363955 28 C 6.137855 8.534728 7.908919 11.833916 8.745467 29 C 6.585753 8.991442 8.551321 12.879532 9.539208 30 C 5.874223 8.214214 7.955369 12.693971 9.079919 31 C 4.527830 6.848393 6.598264 11.451281 7.747352 32 H 6.812712 8.022360 7.120180 8.897783 7.200378 33 H 5.697670 7.608859 7.193529 11.235561 8.050074 34 H 2.452590 4.194864 3.175116 7.071886 3.772047 35 H 2.120058 4.267357 4.329139 9.790003 5.699096 36 H 3.489690 1.079782 2.208799 6.611433 2.940096 37 H 4.822896 2.753571 2.729240 4.584730 2.161155 38 H 6.859495 5.077107 4.648595 2.675416 3.403667 39 H 6.179932 5.875693 4.633379 2.675762 3.403990 40 H 3.778708 4.023042 2.686532 4.593560 2.150958 41 H 4.904077 7.143385 6.283370 9.740119 6.905376 42 H 7.650936 10.059249 9.629157 13.898166 10.611100 43 H 6.517844 8.773345 8.654945 13.585782 9.854576 44 H 3.356166 5.095534 4.951172 9.787934 6.059467 45 H 2.579623 3.931011 3.509188 8.029988 4.423503 46 H 2.771807 4.805726 4.202327 8.590435 5.102787 47 H 2.697406 4.501042 4.416706 9.468511 5.611694 48 H 3.440357 5.716470 5.412466 10.249612 6.538447 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789277 2.426750 1.399154 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005835 9.042376 8.997984 7.904692 6.702547 27 C 8.678798 9.581023 9.337492 8.131695 7.056573 28 C 10.061995 10.964316 10.697984 9.472033 8.421334 29 C 10.818290 11.820300 11.680830 10.510330 9.378126 30 C 10.293825 11.396390 11.419515 10.343115 9.121271 31 C 8.937352 10.064363 10.147685 9.121930 7.867671 32 H 7.958757 8.392510 8.116750 7.367801 6.879387 33 H 9.047099 10.005587 10.068148 9.183578 8.136044 34 H 5.091475 5.978181 5.818168 4.709123 3.526668 35 H 6.793400 8.061479 8.385693 7.534672 6.162437 36 H 2.942661 4.262018 5.272435 5.281562 4.281349 37 H 1.084395 2.133393 3.385684 3.873436 3.402008 38 H 2.146830 1.083860 2.157615 3.408536 3.873015 39 H 3.873251 3.408643 2.157055 1.083982 2.147629 40 H 3.395718 3.872731 3.390733 2.142423 1.083569 41 H 8.238898 9.026193 8.650728 7.392192 6.418913 42 H 11.896286 12.887147 12.719663 11.529514 10.419243 43 H 11.021494 12.176232 12.282704 11.252631 9.998044 44 H 6.996774 8.149131 8.469492 7.717628 6.493466 45 H 5.341796 6.429214 6.724735 6.024409 4.851707 46 H 6.461531 7.448687 7.319052 6.159396 4.927912 47 H 6.817027 7.974622 8.117509 7.145036 5.828654 48 H 7.844083 8.946217 8.938024 7.824631 6.542558 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443027 2.785964 2.380713 1.390394 0.000000 31 C 1.394884 2.378959 2.720484 2.394076 1.384315 32 H 5.559237 5.492062 6.269223 7.036519 7.090108 33 H 3.050269 3.544640 3.919413 3.900430 3.445940 34 H 3.196752 3.609166 4.993498 5.876990 5.634913 35 H 2.758506 4.040212 4.998747 5.055829 4.099587 36 H 7.296780 8.316048 9.604896 10.031250 9.209547 37 H 8.304566 9.118247 10.487079 11.129006 10.480210 38 H 10.013698 10.597161 11.981337 12.807198 12.337570 39 H 8.131718 8.174276 9.461544 10.592633 10.567048 40 H 5.898144 6.137377 7.480394 8.486069 8.320225 41 H 2.146049 1.081634 2.145983 3.402899 3.867491 42 H 3.908210 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752842 3.993136 4.928726 4.988013 4.059294 45 H 3.461360 4.469102 5.690033 6.121682 5.431056 46 H 3.332403 3.678426 4.770602 5.476019 5.248170 47 H 4.010130 4.742983 5.666661 5.989825 5.425343 48 H 2.668727 3.205905 3.956624 4.270797 3.875401 31 32 33 34 35 31 C 0.000000 32 H 6.399129 0.000000 33 H 2.983696 4.162756 0.000000 34 H 4.434741 5.026401 4.940779 0.000000 35 H 2.823937 7.125595 4.717491 3.490630 0.000000 36 H 7.846066 8.836530 8.537591 5.235114 5.212425 37 H 9.101560 8.416486 9.218575 5.621954 6.806328 38 H 10.990898 9.139022 10.837228 6.998898 8.928235 39 H 9.422349 7.415661 9.463936 4.995816 8.072144 40 H 7.124650 6.526330 7.564011 2.752184 5.623863 41 H 3.367025 5.154263 4.127924 3.169629 4.522686 42 H 3.386796 7.794831 4.662417 6.930413 6.063105 43 H 2.135611 7.882618 3.961372 6.556478 4.572292 44 H 2.821870 5.161069 2.695781 3.633812 2.562414 45 H 4.113927 4.605670 3.796524 2.540019 3.070393 46 H 4.258875 7.390163 6.180670 2.647532 3.061409 47 H 4.432540 8.586663 6.758126 3.888603 2.512407 48 H 3.076589 7.833199 5.640890 3.742591 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726912 2.457342 0.000000 39 H 6.291916 4.957377 4.303541 0.000000 40 H 4.747533 4.298140 4.956574 2.472074 0.000000 41 H 8.219121 8.789849 10.064641 7.332289 5.455021 42 H 11.095176 12.212075 13.878554 11.571043 9.507479 43 H 9.719638 11.124190 13.085652 11.528950 9.238508 44 H 5.985604 7.000151 8.945299 8.242347 6.075991 45 H 4.836509 5.447510 7.241196 6.598958 4.561478 46 H 5.816586 6.899028 8.475616 6.380641 4.040577 47 H 5.393014 7.007433 8.908427 7.556037 5.157843 48 H 6.714292 8.125817 9.936709 8.085638 5.700131 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518452 0.000000 44 H 4.475961 5.984970 4.539073 0.000000 45 H 4.538463 7.176851 6.087649 1.771926 0.000000 46 H 3.518057 6.435873 6.082581 4.762070 4.411478 47 H 4.911875 6.909255 6.005738 4.906645 4.853114 48 H 3.563948 5.172012 4.573555 4.424024 4.756338 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733480088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308915197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000055 0.000015 -0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3457 3381. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3519 3441. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000002016 0.000001298 2 9 0.000000811 0.000001468 0.000000823 3 9 -0.000001601 -0.000000403 -0.000000461 4 8 -0.000000723 -0.000000183 -0.000000180 5 7 0.000001188 -0.000000531 -0.000000490 6 7 0.000001675 -0.000001191 -0.000000508 7 7 0.000002231 -0.000001830 0.000000163 8 7 0.000001474 -0.000000437 0.000001174 9 7 0.000000088 -0.000003453 -0.000001687 10 6 0.000001899 -0.000001171 -0.000001074 11 6 0.000002652 -0.000000561 0.000000502 12 6 0.000000543 0.000000572 0.000001191 13 6 0.000000038 0.000000593 -0.000000491 14 6 -0.000001228 0.000001243 0.000000566 15 6 -0.000002256 0.000002027 0.000000183 16 6 -0.000001527 0.000001865 0.000001110 17 6 -0.000000105 0.000000769 0.000000743 18 6 -0.000000224 0.000000861 -0.000000333 19 6 -0.000000352 -0.000001721 -0.000002010 20 6 0.000000604 -0.000000721 0.000000006 21 6 0.000000616 -0.000000434 -0.000000099 22 6 -0.000000233 -0.000000896 -0.000001120 23 6 0.000000288 -0.000002162 -0.000001846 24 6 -0.000000408 -0.000001953 0.000000136 25 6 -0.000001531 -0.000000166 -0.000000837 26 6 0.000000381 0.000000464 0.000000082 27 6 -0.000001574 -0.000000314 -0.000000029 28 6 -0.000001020 0.000000106 -0.000000467 29 6 -0.000000732 0.000000251 -0.000000165 30 6 -0.000000242 0.000001423 0.000001870 31 6 -0.000000764 0.000002095 0.000000633 32 1 0.000002197 -0.000002376 -0.000001059 33 1 0.000001500 0.000000079 0.000000259 34 1 -0.000000156 -0.000000683 -0.000000269 35 1 -0.000000422 0.000001429 0.000001217 36 1 0.000000725 0.000001662 0.000000687 37 1 0.000001390 0.000000217 0.000000009 38 1 0.000000970 -0.000001184 -0.000000449 39 1 -0.000001161 -0.000002277 -0.000001636 40 1 -0.000001104 -0.000000823 -0.000000820 41 1 -0.000000706 -0.000000638 -0.000000659 42 1 -0.000001214 0.000000735 0.000000391 43 1 -0.000000050 0.000001921 0.000001086 44 1 0.000001914 0.000000344 0.000000587 45 1 0.000001580 0.000000441 0.000000727 46 1 -0.000001617 0.000000429 0.000000102 47 1 -0.000001990 0.000001765 0.000000620 48 1 -0.000001948 0.000001331 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001412 RMS 0.000000267 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 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= 5.46D-11 DEPred=-1.53D-10 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00238 0.00377 0.00462 0.00557 Eigenvalues --- 0.00821 0.00944 0.01142 0.01292 0.01502 Eigenvalues --- 0.01588 0.01713 0.01810 0.01881 0.01943 Eigenvalues --- 0.02036 0.02073 0.02119 0.02147 0.02154 Eigenvalues --- 0.02210 0.02239 0.02283 0.02347 0.02451 Eigenvalues --- 0.02549 0.02570 0.02671 0.02696 0.02933 Eigenvalues --- 0.03145 0.03412 0.04107 0.04365 0.04428 Eigenvalues --- 0.04967 0.05149 0.05251 0.05437 0.05472 Eigenvalues --- 0.05693 0.05831 0.06279 0.06777 0.07302 Eigenvalues --- 0.08225 0.08381 0.08979 0.09759 0.10940 Eigenvalues --- 0.11933 0.12742 0.13099 0.13201 0.13734 Eigenvalues --- 0.13843 0.14405 0.14624 0.15208 0.15361 Eigenvalues --- 0.15531 0.15624 0.15838 0.16248 0.16578 Eigenvalues --- 0.17372 0.18174 0.18742 0.19123 0.20043 Eigenvalues --- 0.20767 0.20872 0.21276 0.21750 0.22282 Eigenvalues --- 0.22421 0.22617 0.22820 0.23080 0.23725 Eigenvalues --- 0.23919 0.23981 0.25616 0.25826 0.27326 Eigenvalues --- 0.27662 0.28671 0.29172 0.29602 0.30200 Eigenvalues --- 0.31290 0.31733 0.32931 0.33360 0.33654 Eigenvalues --- 0.34170 0.34259 0.34514 0.34824 0.35006 Eigenvalues --- 0.35139 0.35407 0.35445 0.35563 0.35618 Eigenvalues --- 0.35787 0.36076 0.36114 0.36294 0.36454 Eigenvalues --- 0.36894 0.37510 0.38590 0.39876 0.39978 Eigenvalues --- 0.41990 0.42477 0.43152 0.43813 0.44292 Eigenvalues --- 0.44791 0.45253 0.46082 0.47263 0.47563 Eigenvalues --- 0.47772 0.48279 0.48462 0.48932 0.49956 Eigenvalues --- 0.51000 0.51777 0.52266 0.53574 0.58826 Eigenvalues --- 0.60192 0.64289 1.24744 Eigenvalue 1 is 2.63D-07 Eigenvector: D6 D34 D39 D14 D40 1 -0.17383 -0.17093 0.16970 -0.16444 0.16434 D42 D33 D7 D43 D59 1 0.16346 -0.16145 -0.15902 0.15810 0.15343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-4.37240546D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04637 0.01059 0.92189 0.00247 0.01868 Iteration 1 RMS(Cart)= 0.00006328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 -0.00001 2.11307 A5 2.25543 0.00000 0.00000 0.00001 0.00001 2.25545 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93138 0.00000 0.00000 0.00000 -0.00001 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 -0.00001 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00001 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 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0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00001 0.00000 3.14153 A85 3.14185 0.00000 0.00000 0.00002 0.00002 3.14187 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 -0.00001 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11312 0.00000 -0.00001 0.00001 0.00000 -3.11312 D5 1.26511 0.00000 -0.00002 -0.00001 -0.00002 1.26509 D6 -0.84828 0.00000 -0.00002 -0.00001 -0.00003 -0.84830 D7 -2.94935 0.00000 -0.00002 0.00000 -0.00002 -2.94937 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08669 0.00000 0.00001 0.00001 0.00002 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00606 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08134 0.00000 -0.00001 -0.00001 -0.00002 -3.08136 D13 0.06783 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-3.11606 0.00000 0.00001 0.00001 0.00001 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 -0.00001 0.00000 -0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00001 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00001 0.00001 -3.13157 D93 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14155 D94 0.00322 0.00000 0.00001 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 -0.00001 -0.00001 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14078 D97 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00001 0.00001 0.00337 D101 -3.10968 0.00000 0.00000 -0.00002 -0.00002 -3.10969 D102 0.02726 0.00000 0.00000 -0.00002 -0.00002 0.02724 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 -0.00001 3.13870 D105 -0.02210 0.00000 -0.00001 0.00001 0.00000 -0.02210 D106 3.10875 0.00000 0.00000 0.00002 0.00001 3.10877 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00001 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00001 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14042 0.00000 0.00001 -0.00001 0.00000 -3.14042 D114 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D115 -0.00083 0.00000 0.00001 0.00000 0.00000 -0.00083 D116 3.14024 0.00000 0.00001 -0.00001 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00001 0.00010 D121 3.13174 0.00000 0.00001 0.00001 0.00001 3.13176 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 -0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.349435D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992932 7.927813 6.677431 2 9 0 -2.006645 10.812460 2.835616 3 9 0 2.412471 9.468899 0.000264 4 8 0 1.072965 8.393363 4.471653 5 7 0 1.117161 11.169992 5.084254 6 7 0 2.152185 10.906843 5.913933 7 7 0 2.698914 12.551735 4.461824 8 7 0 -0.511466 7.358168 6.486282 9 7 0 3.789904 4.281686 11.978331 10 6 0 3.071526 11.759973 5.502181 11 6 0 1.463263 12.145966 4.227267 12 6 0 -0.104857 10.396197 5.145469 13 6 0 -0.064448 9.169035 4.193645 14 6 0 -1.365240 8.319581 4.372311 15 6 0 -1.373942 7.104407 3.433647 16 6 0 -1.499488 7.859406 5.800495 17 6 0 -2.209302 7.235662 8.040645 18 6 0 -0.891007 7.007037 7.765381 19 6 0 2.997874 4.744035 11.268250 20 6 0 0.109622 6.428821 8.681390 21 6 0 -0.108420 6.398274 10.064229 22 6 0 0.832820 5.843393 10.916324 23 6 0 2.017485 5.315956 10.389509 24 6 0 2.251222 5.348702 9.010406 25 6 0 1.300509 5.902406 8.167270 26 6 0 0.062688 9.652305 2.751557 27 6 0 1.188225 9.325203 1.997426 28 6 0 1.313624 9.799321 0.701836 29 6 0 0.353442 10.599954 0.105930 30 6 0 -0.775113 10.932427 0.846892 31 6 0 -0.898912 10.457715 2.141359 32 1 0 4.042835 11.817384 5.972800 33 1 0 0.793270 12.525496 3.469312 34 1 0 0.904133 7.946016 5.320557 35 1 0 -2.219766 8.957258 4.135997 36 1 0 -2.757832 7.022058 8.945860 37 1 0 -1.011577 6.825376 10.485894 38 1 0 0.658237 5.825226 11.985877 39 1 0 3.169897 4.940180 8.605239 40 1 0 1.475284 5.924042 7.098108 41 1 0 1.961419 8.705068 2.430482 42 1 0 0.486010 10.953403 -0.909322 43 1 0 -1.558343 11.555744 0.432467 44 1 0 -0.946295 11.045120 4.900994 45 1 0 -0.210049 10.061542 6.177806 46 1 0 -0.494900 6.482302 3.614791 47 1 0 -2.270663 6.503218 3.600011 48 1 0 -1.365150 7.426837 2.390081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904436 0.000000 3 F 8.727994 5.419683 0.000000 4 O 4.649055 4.244131 4.790028 0.000000 5 N 5.472001 3.865536 5.515297 2.843747 0.000000 6 N 5.994145 5.175018 6.091544 3.092323 1.352364 7 N 7.660723 5.273700 5.430603 4.464960 2.190566 8 N 2.553176 5.243573 7.421120 2.764197 4.375855 9 N 9.348832 12.642794 13.125494 8.979859 10.105474 10 C 7.269409 5.813447 5.996204 4.048493 2.083815 11 C 6.607101 3.969281 5.092665 3.780752 1.344150 12 C 4.096438 3.020843 5.802581 2.419222 1.447699 13 C 4.035572 2.883959 4.879497 1.404516 2.488616 14 C 2.848937 2.997879 5.891250 2.441344 3.846299 15 C 3.717696 3.808886 5.631684 2.954017 5.045698 16 C 1.733226 4.215239 7.178897 2.944223 4.280167 17 C 1.717993 6.318772 9.539175 4.985103 5.940080 18 C 2.539598 6.326806 8.790380 4.077712 5.343348 19 C 8.191570 11.531709 12.232520 7.950887 9.114374 20 C 3.986060 7.607099 9.481937 4.744401 6.035993 21 C 4.704286 8.679928 10.819752 6.054169 7.005105 22 C 6.078602 9.902122 11.610338 6.934969 7.903578 23 C 6.760592 10.171847 11.195506 6.736733 7.951481 24 C 6.292515 9.279554 9.908819 5.590933 7.112537 25 C 4.975493 7.966959 8.980886 4.462536 6.106232 26 C 5.265280 2.373851 3.622807 2.358882 2.976031 27 C 6.429403 3.622387 2.346930 2.646396 3.596777 28 C 7.599783 4.074759 1.344933 4.030652 4.595968 29 C 7.843671 3.614741 2.351606 4.944319 5.068719 30 C 6.923988 2.342240 3.608238 4.795949 4.646759 31 C 5.600113 1.354588 4.065378 3.685121 3.637653 32 H 8.070148 6.888252 6.621530 4.774672 3.125413 33 H 6.765060 3.342991 4.898866 4.261154 2.133151 34 H 4.126567 4.781638 5.735833 0.974301 3.239635 35 H 2.848934 2.275563 6.230866 3.357488 4.114664 36 H 2.453862 7.229558 10.618039 6.047645 6.865342 37 H 4.432327 8.684109 11.342872 6.555531 7.251546 38 H 6.777279 10.756457 12.649451 7.951785 8.741255 39 H 7.114975 9.724650 9.753389 5.779977 7.444570 40 H 4.914979 7.361338 7.988976 3.627351 5.630617 41 H 6.571628 4.511183 2.587053 2.247864 3.719022 42 H 8.877840 4.500862 2.596603 5.987755 6.030606 43 H 7.363390 2.555107 4.506560 5.765367 5.380172 44 H 4.130623 2.333294 6.146782 3.360589 2.075338 45 H 3.542155 3.868057 6.737274 2.709226 2.045972 46 H 4.208257 4.652178 5.517008 2.616212 5.170347 47 H 3.467226 4.384469 6.609477 3.938561 5.954755 48 H 4.613244 3.474545 4.914434 3.348361 5.237522 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473892 6.432582 0.000000 9 N 9.129718 11.228618 7.624246 0.000000 10 C 1.320060 1.359437 5.760397 9.918738 0.000000 11 C 2.203379 1.321552 5.650284 11.284465 2.088278 12 C 2.438346 3.602061 3.345554 9.962149 3.475131 13 C 3.300428 4.376157 2.955546 9.967123 4.273120 14 C 4.630637 5.868261 2.474292 10.036516 5.726936 15 C 5.748382 6.878857 3.182270 10.375196 6.761310 16 C 4.757568 6.437124 1.302971 8.885010 6.016443 17 C 6.084656 8.072123 2.305146 7.760272 7.402725 18 C 5.281795 7.385438 1.379651 6.862027 6.588941 19 C 8.207564 10.362287 6.482003 1.159868 9.081650 20 C 5.646553 7.873960 2.463317 5.387438 6.877603 21 C 6.531653 8.782548 3.726331 4.831217 7.724776 22 C 7.239003 9.494458 4.871028 3.508723 8.326504 23 C 7.162886 9.378608 5.079507 2.595292 8.156122 24 C 6.363245 8.530752 4.247540 3.509222 7.354247 25 C 5.554032 7.739474 2.868487 4.831978 6.674601 26 C 3.992553 4.275674 4.420508 11.307920 4.589259 27 C 4.332416 4.331968 5.187293 11.481475 4.664572 28 C 5.394046 4.861308 6.538349 12.795921 5.475188 29 C 6.087902 5.318317 7.208754 13.881054 6.152491 30 C 5.851891 5.268657 6.681883 13.747024 6.095340 31 C 4.872702 4.765903 5.351230 12.525748 5.362404 32 H 2.099312 2.151383 6.394524 9.639353 1.080843 33 H 3.231541 2.148777 6.124191 12.220622 3.147861 34 H 3.267448 5.017101 1.925721 8.129019 4.390540 35 H 5.106455 6.100806 3.316507 10.930659 6.141615 36 H 6.956464 8.969949 3.347933 7.718702 8.263666 37 H 6.897143 9.102106 4.065817 5.634887 8.115378 38 H 8.057494 10.296682 5.827834 3.491405 9.115015 39 H 6.624193 8.679026 4.887646 3.492245 7.493212 40 H 5.166118 7.236960 2.525514 5.645474 6.257241 41 H 4.125365 4.412153 4.937491 10.680407 4.472149 42 H 7.023895 6.025016 8.283456 14.883518 6.960087 43 H 6.650981 5.945750 7.440718 14.656829 6.868725 44 H 3.262781 3.968666 4.036809 10.874940 4.124964 45 H 2.522759 4.196156 2.737561 9.113312 3.756311 46 H 5.645322 6.910566 3.002145 9.651479 6.643451 47 H 6.656405 7.875530 3.486585 10.576480 7.732445 48 H 6.074505 6.860999 4.184777 11.331421 6.938683 11 12 13 14 15 11 C 0.000000 12 C 2.522654 0.000000 13 C 3.346214 1.553553 0.000000 14 C 4.760535 2.549250 1.563827 0.000000 15 C 5.839253 3.921325 2.560285 1.535517 0.000000 16 C 5.443118 2.968057 2.521197 1.506483 2.487519 17 C 7.220849 4.774905 4.810170 3.917141 4.683960 18 C 6.668540 4.355270 4.256140 3.668868 4.359659 19 C 10.330491 8.891699 8.888671 8.909280 9.277129 20 C 7.372740 5.318723 5.261076 4.931364 5.495105 21 C 8.341239 6.338581 6.491749 6.137504 6.787105 22 C 9.212131 7.410130 7.553767 7.333968 7.902557 23 C 9.215716 7.603495 7.587449 7.528032 7.942565 24 C 8.348778 6.779827 6.569510 6.589147 6.879285 25 C 7.384589 5.594685 5.321998 5.229787 5.568185 26 C 3.218333 2.512421 1.526215 2.538105 3.003487 27 C 3.606181 3.567809 2.533171 3.629262 3.682304 28 C 4.237664 4.702576 3.806452 4.778947 4.684908 29 C 4.539523 5.064435 4.351043 5.133806 5.126050 30 C 4.232013 4.383440 3.849072 4.427617 4.658715 31 C 3.575063 3.107891 2.562988 3.125096 3.624960 32 H 3.131940 4.461793 5.200858 6.636526 7.615834 33 H 1.080476 2.854828 3.539232 4.812930 5.838345 34 H 4.375784 2.655579 1.924540 2.487725 3.075445 35 H 4.872462 2.749985 2.166465 1.092104 2.154477 36 H 8.144764 5.732893 5.869188 4.953810 5.683874 37 H 8.579272 6.487915 6.781016 6.303461 7.067061 38 H 10.039713 8.262401 8.510124 8.263332 8.882944 39 H 8.602476 7.243076 6.914215 7.064383 7.216351 40 H 6.852314 5.129310 4.619162 4.608379 4.789533 41 H 3.913614 3.807961 2.725463 3.871171 3.833156 42 H 5.363000 6.109017 5.433898 6.185450 6.093896 43 H 4.886611 5.066513 4.698358 5.102197 5.371730 44 H 2.733448 1.090361 2.190363 2.807772 4.226725 45 H 3.308987 1.090311 2.180518 2.762011 4.198773 46 H 6.023837 4.220625 2.781887 2.169544 1.092036 47 H 6.795311 4.715341 3.510893 2.171500 1.092344 48 H 5.800461 4.242358 2.824876 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734865 6.613646 5.702162 0.000000 20 C 3.596577 2.537510 1.474674 4.227569 0.000000 21 C 4.716928 3.034769 2.503545 3.719574 1.400257 22 C 5.972912 4.411627 3.775458 2.453548 2.420882 23 C 6.316430 5.202707 4.266746 1.435424 2.792146 24 C 5.538501 4.939366 3.764806 2.453766 2.421024 25 C 4.155894 3.756645 2.486859 3.720073 1.399873 26 C 3.866640 6.243120 5.748514 10.258678 6.749516 27 C 4.882181 7.240847 6.554877 10.498100 7.363952 28 C 6.137849 8.534721 7.908914 11.833922 8.745465 29 C 6.585743 8.991429 8.551309 12.879525 9.539198 30 C 5.874211 8.214198 7.955351 12.693948 9.079899 31 C 4.527822 6.848381 6.598247 11.451254 7.747331 32 H 6.812682 8.022305 7.120083 8.897528 7.200225 33 H 5.697679 7.608867 7.193496 11.235428 8.050004 34 H 2.452598 4.194873 3.175118 7.071880 3.772045 35 H 2.120055 4.267350 4.329133 9.789997 5.699091 36 H 3.489686 1.079781 2.208799 6.611431 2.940097 37 H 4.822887 2.753566 2.729236 4.584731 2.161152 38 H 6.859491 5.077102 4.648593 2.675418 3.403666 39 H 6.179938 5.875695 4.633379 2.675760 3.403988 40 H 3.778717 4.023046 2.686533 4.593558 2.150956 41 H 4.904081 7.143389 6.283375 9.740132 6.905382 42 H 7.650925 10.059235 9.629146 13.898164 10.611091 43 H 6.517830 8.773325 8.654924 13.585753 9.854551 44 H 3.356173 5.095543 4.951150 9.787854 6.059420 45 H 2.579616 3.931002 3.509145 8.029899 4.423436 46 H 2.771806 4.805716 4.202338 8.590487 5.102815 47 H 2.697422 4.501052 4.416740 9.468584 5.611747 48 H 3.440361 5.716469 5.412476 10.249648 6.538468 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789274 2.426748 1.399153 0.000000 25 C 2.414419 2.789178 2.407555 1.386118 0.000000 26 C 8.005821 9.042363 8.997970 7.904674 6.702529 27 C 8.678797 9.581026 9.337494 8.131693 7.056566 28 C 10.061995 10.964319 10.697989 9.472035 8.421331 29 C 10.818278 11.820291 11.680824 10.510324 9.378117 30 C 10.293800 11.396366 11.419495 10.343097 9.121253 31 C 8.937327 10.064337 10.147661 9.121906 7.867649 32 H 7.958610 8.392330 8.116522 7.367549 6.879173 33 H 9.047034 10.005501 10.068032 9.183448 8.135934 34 H 5.091483 5.978187 5.818165 4.709106 3.526646 35 H 6.793388 8.061468 8.385689 7.534672 6.162436 36 H 2.942659 4.262013 5.272433 5.281563 4.281349 37 H 1.084394 2.133392 3.385683 3.873433 3.402004 38 H 2.146829 1.083860 2.157615 3.408533 3.873013 39 H 3.873249 3.408642 2.157054 1.083982 2.147629 40 H 3.395716 3.872729 3.390732 2.142424 1.083568 41 H 8.238910 9.026209 8.650742 7.392198 6.418914 42 H 11.896276 12.887140 12.719662 11.529512 10.419237 43 H 11.021462 12.176201 12.282678 11.252609 9.998022 44 H 6.996728 8.149074 8.469421 7.717549 6.493396 45 H 5.341737 6.429146 6.724651 6.024313 4.851615 46 H 6.461554 7.448719 7.319100 6.159456 4.927964 47 H 6.817069 7.974673 8.117579 7.145119 5.828731 48 H 7.844098 8.946239 8.938058 7.824673 6.542595 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825228 2.428910 1.384943 0.000000 30 C 2.443025 2.785963 2.380712 1.390395 0.000000 31 C 1.394884 2.378958 2.720483 2.394074 1.384313 32 H 5.559276 5.492119 6.269309 7.036613 7.090184 33 H 3.050270 3.544617 3.919403 3.900449 3.445981 34 H 3.196750 3.609164 4.993496 5.876987 5.634908 35 H 2.758507 4.040207 4.998738 5.055817 4.099577 36 H 7.296775 8.316043 9.604888 10.031237 9.209530 37 H 8.304549 9.118242 10.487072 11.128987 10.480178 38 H 10.013684 10.597164 11.981341 12.807187 12.337543 39 H 8.131695 8.174268 9.461542 10.592625 10.567028 40 H 5.898125 6.137366 7.480389 8.486061 8.320211 41 H 2.146049 1.081635 2.145983 3.402899 3.867491 42 H 3.908208 3.404897 2.147715 1.083161 2.162211 43 H 3.410132 3.868855 3.377244 2.162194 1.083385 44 H 2.752827 3.993118 4.928709 4.987998 4.059279 45 H 3.461364 4.469109 5.690042 6.121689 5.431057 46 H 3.332416 3.678433 4.770606 5.476024 5.248180 47 H 4.010131 4.742972 5.666642 5.989805 5.425332 48 H 2.668725 3.205884 3.956600 4.270780 3.875401 31 32 33 34 35 31 C 0.000000 32 H 6.399181 0.000000 33 H 2.983732 4.162757 0.000000 34 H 4.434738 5.026367 4.940752 0.000000 35 H 2.823935 7.125612 4.717539 3.490636 0.000000 36 H 7.846054 8.836476 8.537606 5.235122 5.212417 37 H 9.101529 8.416367 9.218527 5.621964 6.806308 38 H 10.990869 9.138849 10.837145 6.998907 8.928221 39 H 9.422322 7.415369 9.463779 4.995786 8.072144 40 H 7.124631 6.526111 7.563894 2.752142 5.623868 41 H 3.367025 5.154302 4.127882 3.169629 4.522687 42 H 3.386794 7.794939 4.662437 6.930411 6.063091 43 H 2.135610 7.882699 3.961430 6.556474 4.572281 44 H 2.821857 5.161064 2.695795 3.633807 2.562443 45 H 4.113926 4.605653 3.796532 2.540025 3.070405 46 H 4.258889 7.390152 6.180674 2.647525 3.061410 47 H 4.432540 8.586662 6.758151 3.888609 2.512406 48 H 3.076599 7.833204 5.640907 3.742577 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726905 2.457341 0.000000 39 H 6.291916 4.957374 4.303540 0.000000 40 H 4.747535 4.298135 4.956573 2.472073 0.000000 41 H 8.219125 8.789858 10.064659 7.332287 5.455014 42 H 11.095161 12.212056 13.878545 11.571040 9.507475 43 H 9.719617 11.124150 13.085616 11.528927 9.238492 44 H 5.985619 7.000114 8.945243 8.242255 6.075919 45 H 4.836505 5.447462 7.241132 6.598850 4.561383 46 H 5.816571 6.899036 8.475644 6.380709 4.040640 47 H 5.393017 7.007458 8.908472 7.556130 5.157931 48 H 6.714287 8.125820 9.936728 8.085686 5.700174 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475944 5.984955 4.539061 0.000000 45 H 4.538473 7.176858 6.087647 1.771928 0.000000 46 H 3.518065 6.435878 6.082591 4.762077 4.411478 47 H 4.911870 6.909231 6.005727 4.906667 4.853125 48 H 3.563926 5.171994 4.573560 4.424036 4.756342 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 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): 0.2318998 0.0729727 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761017651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336452995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000023 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3659 3471. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3648 3576. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 0.000001383 0.000001622 2 9 0.000000728 0.000001921 0.000001332 3 9 -0.000001577 -0.000000186 -0.000000490 4 8 0.000000472 -0.000001377 0.000001684 5 7 0.000003100 0.000000236 0.000000585 6 7 0.000002675 -0.000001354 0.000000442 7 7 0.000001924 -0.000001088 -0.000001336 8 7 -0.000000246 0.000000235 0.000000463 9 7 -0.000000782 -0.000002224 -0.000002503 10 6 0.000001317 -0.000002799 0.000000215 11 6 0.000000667 -0.000000507 -0.000000160 12 6 0.000000453 0.000000105 -0.000000814 13 6 0.000001440 0.000000710 0.000000838 14 6 -0.000000792 0.000001438 0.000000468 15 6 -0.000001699 0.000001097 0.000000089 16 6 0.000000057 0.000000883 0.000000785 17 6 0.000000303 0.000000910 0.000001372 18 6 -0.000000353 0.000000465 0.000000198 19 6 0.000000537 -0.000003830 -0.000000771 20 6 -0.000000904 0.000000285 -0.000001072 21 6 -0.000000018 -0.000000234 -0.000000050 22 6 0.000000972 -0.000000601 0.000000011 23 6 -0.000000169 -0.000000986 -0.000001133 24 6 -0.000000563 -0.000002041 -0.000002139 25 6 -0.000000503 -0.000001328 -0.000000919 26 6 -0.000001807 0.000000637 0.000000218 27 6 0.000000281 -0.000000513 -0.000000647 28 6 -0.000000502 -0.000000515 -0.000000159 29 6 -0.000001454 0.000001367 -0.000000262 30 6 -0.000000019 0.000001842 -0.000000081 31 6 -0.000001312 0.000001334 0.000001321 32 1 0.000002114 -0.000002348 -0.000001210 33 1 0.000001944 0.000000096 0.000000426 34 1 -0.000000220 0.000000301 -0.000001322 35 1 -0.000000876 0.000002000 0.000000820 36 1 0.000000551 0.000001715 0.000001305 37 1 0.000000823 -0.000000047 0.000000382 38 1 0.000000885 -0.000001417 -0.000000448 39 1 -0.000001136 -0.000002402 -0.000001456 40 1 -0.000000875 -0.000000767 -0.000000834 41 1 -0.000001302 -0.000000587 -0.000000893 42 1 -0.000001038 0.000000508 0.000000318 43 1 0.000000160 0.000001791 0.000001147 44 1 0.000000890 0.000001056 0.000001011 45 1 0.000001501 0.000000319 -0.000000034 46 1 -0.000002018 0.000000868 0.000000124 47 1 -0.000002247 0.000002045 0.000001010 48 1 -0.000002045 0.000001603 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001351 RMS 0.000000385 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 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= 2.78D-10 DEPred=-1.35D-10 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00001 0.00229 0.00382 0.00422 0.00567 Eigenvalues --- 0.00773 0.00945 0.01066 0.01408 0.01447 Eigenvalues --- 0.01563 0.01699 0.01771 0.01881 0.01937 Eigenvalues --- 0.02044 0.02061 0.02105 0.02119 0.02152 Eigenvalues --- 0.02163 0.02219 0.02258 0.02295 0.02386 Eigenvalues --- 0.02514 0.02557 0.02686 0.02715 0.02933 Eigenvalues --- 0.03018 0.03350 0.03951 0.04354 0.04466 Eigenvalues --- 0.04981 0.05125 0.05303 0.05430 0.05584 Eigenvalues --- 0.05626 0.05840 0.06419 0.06703 0.06873 Eigenvalues --- 0.08191 0.08479 0.08500 0.09678 0.10830 Eigenvalues --- 0.11442 0.12744 0.13106 0.13417 0.13664 Eigenvalues --- 0.13959 0.14615 0.14773 0.15264 0.15353 Eigenvalues --- 0.15534 0.15674 0.15838 0.16230 0.16784 Eigenvalues --- 0.17781 0.18031 0.18715 0.19398 0.19811 Eigenvalues --- 0.20808 0.21069 0.21251 0.21806 0.22264 Eigenvalues --- 0.22289 0.22639 0.22907 0.22955 0.23428 Eigenvalues --- 0.23650 0.23977 0.25541 0.25742 0.27389 Eigenvalues --- 0.27691 0.28367 0.28895 0.29625 0.29931 Eigenvalues --- 0.30549 0.32362 0.32650 0.33231 0.33793 Eigenvalues --- 0.34071 0.34283 0.34615 0.34814 0.35118 Eigenvalues --- 0.35173 0.35382 0.35422 0.35575 0.35627 Eigenvalues --- 0.35767 0.36123 0.36217 0.36465 0.36812 Eigenvalues --- 0.37118 0.37294 0.38606 0.39952 0.40431 Eigenvalues --- 0.42075 0.42720 0.42891 0.43536 0.43953 Eigenvalues --- 0.44415 0.45444 0.45519 0.47222 0.47702 Eigenvalues --- 0.47930 0.48519 0.48686 0.49482 0.49828 Eigenvalues --- 0.50611 0.51652 0.52511 0.53249 0.58599 Eigenvalues --- 0.59546 0.64391 1.24736 Eigenvalue 1 is 1.13D-05 Eigenvector: D65 D67 D63 D66 D68 1 -0.35271 -0.33543 -0.32448 -0.29131 -0.27404 D64 D73 D75 D74 D16 1 -0.26309 -0.19149 -0.16459 -0.13740 0.11426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-7.73509114D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08377 0.14555 0.11443 0.65437 0.00187 Iteration 1 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.523249D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992924 7.927808 6.677447 2 9 0 -2.006630 10.812465 2.835608 3 9 0 2.412494 9.468886 0.000275 4 8 0 1.072977 8.393374 4.471671 5 7 0 1.117157 11.170027 5.084238 6 7 0 2.152189 10.906900 5.913914 7 7 0 2.698887 12.551783 4.461777 8 7 0 -0.511457 7.358177 6.486301 9 7 0 3.789891 4.281656 11.978342 10 6 0 3.071516 11.760036 5.502141 11 6 0 1.463239 12.145994 4.227236 12 6 0 -0.104853 10.396217 5.145459 13 6 0 -0.064437 9.169045 4.193651 14 6 0 -1.365236 8.319598 4.372330 15 6 0 -1.373962 7.104426 3.433664 16 6 0 -1.499478 7.859417 5.800513 17 6 0 -2.209298 7.235649 8.040659 18 6 0 -0.891002 7.007033 7.765395 19 6 0 2.997863 4.743995 11.268252 20 6 0 0.109624 6.428809 8.681399 21 6 0 -0.108427 6.398238 10.064237 22 6 0 0.832813 5.843353 10.916328 23 6 0 2.017480 5.315924 10.389509 24 6 0 2.251221 5.348681 9.010407 25 6 0 1.300512 5.902400 8.167275 26 6 0 0.062696 9.652295 2.751556 27 6 0 1.188236 9.325188 1.997428 28 6 0 1.313641 9.799302 0.701838 29 6 0 0.353460 10.599930 0.105923 30 6 0 -0.775096 10.932409 0.846879 31 6 0 -0.898901 10.457705 2.141351 32 1 0 4.042828 11.817469 5.972752 33 1 0 0.793239 12.525506 3.469280 34 1 0 0.904142 7.946029 5.320573 35 1 0 -2.219759 8.957284 4.136025 36 1 0 -2.757828 7.022042 8.945874 37 1 0 -1.011592 6.825322 10.485903 38 1 0 0.658224 5.825160 11.985880 39 1 0 3.169896 4.940160 8.605238 40 1 0 1.475292 5.924054 7.098115 41 1 0 1.961428 8.705053 2.430486 42 1 0 0.486029 10.953371 -0.909332 43 1 0 -1.558321 11.555727 0.432447 44 1 0 -0.946297 11.045130 4.900981 45 1 0 -0.210038 10.061566 6.177796 46 1 0 -0.494918 6.482317 3.614789 47 1 0 -2.270683 6.503240 3.600051 48 1 0 -1.365196 7.426856 2.390098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904463 0.000000 3 F 8.728007 5.419684 0.000000 4 O 4.649059 4.244135 4.790033 0.000000 5 N 5.472026 3.865518 5.515293 2.843763 0.000000 6 N 5.994177 5.175004 6.091533 3.092342 1.352365 7 N 7.660747 5.273665 5.430588 4.464980 2.190565 8 N 2.553174 5.243587 7.421127 2.764199 4.375884 9 N 9.348823 12.642812 13.125496 8.979863 10.105534 10 C 7.269439 5.813420 5.996183 4.048510 2.083812 11 C 6.607119 3.969247 5.092661 3.780769 1.344150 12 C 4.096460 3.020833 5.802577 2.419225 1.447701 13 C 4.035585 2.883961 4.879498 1.404517 2.488621 14 C 2.848935 2.997881 5.891263 2.441351 3.846301 15 C 3.717677 3.808871 5.631704 2.954041 5.045709 16 C 1.733226 4.215253 7.178906 2.944224 4.280183 17 C 1.717994 6.318801 9.539187 4.985111 5.940123 18 C 2.539593 6.326827 8.790387 4.077717 5.343390 19 C 8.191562 11.531728 12.232520 7.950890 9.114438 20 C 3.986054 7.607118 9.481940 4.744404 6.036045 21 C 4.704281 8.679957 10.819762 6.054178 7.005171 22 C 6.078597 9.902149 11.610345 6.934976 7.903644 23 C 6.760584 10.171866 11.195504 6.736734 7.951541 24 C 6.292508 9.279567 9.908813 5.590933 7.112592 25 C 4.975486 7.966969 8.980881 4.462534 6.106278 26 C 5.265292 2.373851 3.622808 2.358887 2.976038 27 C 6.429413 3.622389 2.346929 2.646402 3.596787 28 C 7.599796 4.074761 1.344932 4.030657 4.595968 29 C 7.843688 3.614744 2.351605 4.944325 5.068714 30 C 6.924010 2.342243 3.608236 4.795955 4.646750 31 C 5.600132 1.354588 4.065380 3.685127 3.637647 32 H 8.070184 6.888225 6.621504 4.774692 3.125410 33 H 6.765072 3.342950 4.898869 4.261169 2.133152 34 H 4.126568 4.781642 5.735834 0.974298 3.239659 35 H 2.848935 2.275567 6.230885 3.357493 4.114650 36 H 2.453863 7.229589 10.618052 6.047653 6.865385 37 H 4.432324 8.684148 11.342891 6.555547 7.251621 38 H 6.777276 10.756493 12.649463 7.951797 8.741332 39 H 7.114968 9.724661 9.753379 5.779977 7.444624 40 H 4.914972 7.361339 7.988962 3.627341 5.630648 41 H 6.571635 4.511185 2.587051 2.247871 3.719043 42 H 8.877858 4.500863 2.596603 5.987761 6.030600 43 H 7.363417 2.555113 4.506557 5.765374 5.380158 44 H 4.130643 2.333282 6.146784 3.360593 2.075337 45 H 3.542179 3.868051 6.737263 2.709216 2.045972 46 H 4.208248 4.652159 5.517006 2.616234 5.170366 47 H 3.467188 4.384463 6.609507 3.938577 5.954759 48 H 4.613221 3.474517 4.914477 3.348401 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473932 6.432616 0.000000 9 N 9.129798 11.228714 7.624243 0.000000 10 C 1.320060 1.359439 5.760436 9.918840 0.000000 11 C 2.203382 1.321552 5.650309 11.284536 2.088277 12 C 2.438352 3.602061 3.345574 9.962187 3.475132 13 C 3.300436 4.376159 2.955556 9.967136 4.273123 14 C 4.630647 5.868261 2.474296 10.036519 5.726941 15 C 5.748408 6.878867 3.182278 10.375207 6.761329 16 C 4.757592 6.437141 1.302970 8.885008 6.016464 17 C 6.084711 8.072172 2.305148 7.760264 7.402780 18 C 5.281852 7.385489 1.379652 6.862023 6.588998 19 C 8.207649 10.362385 6.482000 1.159868 9.081755 20 C 5.646622 7.874027 2.463315 5.387436 6.877678 21 C 6.531738 8.782635 3.726331 4.831211 7.724871 22 C 7.239089 9.494550 4.871026 3.508715 8.326604 23 C 7.162968 9.378697 5.079503 2.595292 8.156220 24 C 6.363322 8.530833 4.247537 3.509229 7.354337 25 C 5.554099 7.739539 2.868483 4.831982 6.674675 26 C 3.992559 4.275674 4.420515 11.307932 4.589258 27 C 4.332423 4.331974 5.187299 11.481484 4.664573 28 C 5.394041 4.861297 6.538355 12.795928 5.475173 29 C 6.087891 5.318291 7.208763 13.881065 6.152467 30 C 5.851879 5.268625 6.681895 13.747039 6.095314 31 C 4.872696 4.765881 5.351241 12.525763 5.362387 32 H 2.099312 2.151380 6.394570 9.639479 1.080842 33 H 3.231543 2.148776 6.124209 12.220684 3.147859 34 H 3.267481 5.017132 1.925724 8.129025 4.390572 35 H 5.106449 6.100788 3.316509 10.930660 6.141602 36 H 6.956520 8.969999 3.347935 7.718691 8.263723 37 H 6.897236 9.102202 4.065819 5.634878 8.115482 38 H 8.057591 10.296789 5.827835 3.491389 9.115129 39 H 6.624269 8.679108 4.887644 3.492256 7.493303 40 H 5.166167 7.237006 2.525509 5.645481 6.257295 41 H 4.125384 4.412178 4.937496 10.680415 4.472167 42 H 7.023883 6.024987 8.283464 14.883528 6.960060 43 H 6.650966 5.945708 7.440733 14.656847 6.868692 44 H 3.262784 3.968661 4.036824 10.874975 4.124961 45 H 2.522764 4.196158 2.737579 9.113348 3.756315 46 H 5.645360 6.910586 3.002164 9.651503 6.643483 47 H 6.656424 7.875535 3.486579 10.576471 7.732459 48 H 6.074536 6.861013 4.184790 11.331443 6.938708 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346214 1.553551 0.000000 14 C 4.760529 2.549243 1.563830 0.000000 15 C 5.839253 3.921322 2.560291 1.535517 0.000000 16 C 5.443128 2.968068 2.521205 1.506484 2.487517 17 C 7.220888 4.774941 4.810189 3.917145 4.683952 18 C 6.668579 4.355303 4.256155 3.668871 4.359659 19 C 10.330565 8.891740 8.888684 8.909282 9.277136 20 C 7.372791 5.318759 5.261090 4.931365 5.495107 21 C 8.341308 6.338630 6.491770 6.137507 6.787103 22 C 9.212203 7.410177 7.553785 7.333970 7.902558 23 C 9.215783 7.603534 7.587461 7.528032 7.942569 24 C 8.348838 6.779861 6.569519 6.589147 6.879291 25 C 7.384637 5.594713 5.322005 5.229786 5.568191 26 C 3.218336 2.512422 1.526216 2.538106 3.003481 27 C 3.606191 3.567811 2.533173 3.629269 3.682312 28 C 4.237662 4.702574 3.806453 4.778956 4.684917 29 C 4.539509 5.064432 4.351045 5.133815 5.126051 30 C 4.231990 4.383436 3.849074 4.427624 4.658707 31 C 3.575044 3.107886 2.562990 3.125098 3.624947 32 H 3.131937 4.461796 5.200863 6.636536 7.615862 33 H 1.080475 2.854824 3.539231 4.812918 5.838334 34 H 4.375807 2.655589 1.924543 2.487729 3.075464 35 H 4.872440 2.749966 2.166466 1.092105 2.154475 36 H 8.144804 5.732930 5.869207 4.953813 5.683866 37 H 8.579350 6.487974 6.781045 6.303467 7.067056 38 H 10.039798 8.262457 8.510148 8.263337 8.882944 39 H 8.602536 7.243108 6.914222 7.064385 7.216361 40 H 6.852345 5.129324 4.619160 4.608376 4.789543 41 H 3.913639 3.807968 2.725466 3.871179 3.833171 42 H 5.362985 6.109014 5.433900 6.185458 6.093895 43 H 4.886580 5.066509 4.698362 5.102205 5.371720 44 H 2.733442 1.090361 2.190363 2.807759 4.226709 45 H 3.308986 1.090310 2.180510 2.762000 4.198769 46 H 6.023845 4.220629 2.781888 2.169544 1.092037 47 H 6.795307 4.715333 3.510897 2.171498 1.092344 48 H 5.800464 4.242355 2.824890 2.173990 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734862 6.613639 5.702159 0.000000 20 C 3.596575 2.537506 1.474672 4.227568 0.000000 21 C 4.716928 3.034763 2.503543 3.719571 1.400258 22 C 5.972910 4.411621 3.775456 2.453544 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538497 4.939361 3.764804 2.453769 2.421024 25 C 4.155890 3.756641 2.486857 3.720075 1.399873 26 C 3.866645 6.243137 5.748525 10.258691 6.749526 27 C 4.882187 7.240860 6.554885 10.498107 7.363958 28 C 6.137857 8.534736 7.908923 11.833927 8.745472 29 C 6.585754 8.991449 8.551322 12.879535 9.539208 30 C 5.874223 8.214222 7.955367 12.693963 9.079914 31 C 4.527832 6.848403 6.598263 11.451270 7.747345 32 H 6.812708 8.022368 7.120150 8.897657 7.200314 33 H 5.697683 7.608898 7.193526 11.235490 8.050045 34 H 2.452597 4.194880 3.175124 7.071886 3.772050 35 H 2.120056 4.267354 4.329134 9.789997 5.699090 36 H 3.489690 1.079781 2.208799 6.611423 2.940094 37 H 4.822889 2.753559 2.729235 4.584726 2.161153 38 H 6.859492 5.077098 4.648593 2.675410 3.403667 39 H 6.179935 5.875692 4.633379 2.675765 3.403989 40 H 3.778711 4.023043 2.686532 4.593561 2.150957 41 H 4.904085 7.143399 6.283381 9.740137 6.905387 42 H 7.650935 10.059254 9.629158 13.898172 10.611100 43 H 6.517845 8.773354 8.654944 13.585771 9.854569 44 H 3.356178 5.095576 4.951176 9.787892 6.059451 45 H 2.579623 3.931044 3.509181 8.029939 4.423475 46 H 2.771811 4.805719 4.202350 8.590505 5.102829 47 H 2.697407 4.501021 4.416720 9.468570 5.611728 48 H 3.440359 5.716459 5.412479 10.249665 6.538475 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005840 9.042380 8.997979 7.904679 6.702531 27 C 8.678812 9.581038 9.337498 8.131692 7.056564 28 C 10.062009 10.964330 10.697992 9.472032 8.421328 29 C 10.818298 11.820307 11.680831 10.510325 9.378118 30 C 10.293825 11.396388 11.419508 10.343103 9.121257 31 C 8.937351 10.064358 10.147675 9.121914 7.867654 32 H 7.958720 8.392449 8.116641 7.367660 6.879264 33 H 9.047092 10.005562 10.068089 9.183497 8.135971 34 H 5.091493 5.978194 5.818168 4.709109 3.526647 35 H 6.793389 8.061469 8.385688 7.534671 6.162434 36 H 2.942650 4.262007 5.272427 5.281559 4.281347 37 H 1.084394 2.133391 3.385683 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408535 3.873014 39 H 3.873251 3.408644 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390732 2.142424 1.083568 41 H 8.238922 9.026218 8.650744 7.392196 6.418911 42 H 11.896294 12.887155 12.719668 11.529512 10.419236 43 H 11.021491 12.176227 12.282694 11.252618 9.998030 44 H 6.996774 8.149117 8.469458 7.717579 6.493420 45 H 5.341790 6.429194 6.724691 6.024347 4.851644 46 H 6.461565 7.448733 7.319115 6.159472 4.927981 47 H 6.817043 7.974650 8.117561 7.145107 5.828720 48 H 7.844101 8.946246 8.938070 7.824689 6.542609 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384315 32 H 5.559274 5.492118 6.269290 7.036584 7.090154 33 H 3.050272 3.544631 3.919406 3.900438 3.445956 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758513 4.040220 4.998755 5.055834 4.099591 36 H 7.296792 8.316057 9.604903 10.031257 9.209555 37 H 8.304577 9.118266 10.487097 11.129017 10.480213 38 H 10.013709 10.597183 11.981360 12.807212 12.337574 39 H 8.131698 8.174265 9.461537 10.592623 10.567031 40 H 5.898117 6.137355 7.480377 8.486052 8.320205 41 H 2.146051 1.081634 2.145981 3.402898 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162210 43 H 3.410134 3.868856 3.377243 2.162191 1.083384 44 H 2.752833 3.993126 4.928714 4.988001 4.059281 45 H 3.461360 4.469105 5.690036 6.121684 5.431053 46 H 3.332397 3.678421 4.770593 5.476005 5.248156 47 H 4.010131 4.742985 5.666660 5.989818 5.425336 48 H 2.668728 3.205912 3.956627 4.270789 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399162 0.000000 33 H 2.983711 4.162754 0.000000 34 H 4.434742 5.026404 4.940769 0.000000 35 H 2.823943 7.125603 4.717511 3.490637 0.000000 36 H 7.846077 8.836543 8.537638 5.235129 5.212421 37 H 9.101563 8.416485 9.218596 5.621979 6.806312 38 H 10.990899 9.138983 10.837220 6.998919 8.928225 39 H 9.422328 7.415482 9.463828 4.995790 8.072145 40 H 7.124626 6.526180 7.563915 2.752135 5.623865 41 H 3.367027 5.154319 4.127907 3.169633 4.522698 42 H 3.386795 7.794906 4.662427 6.930414 6.063107 43 H 2.135612 7.882662 3.961396 6.556480 4.572297 44 H 2.821857 5.161063 2.695787 3.633815 2.562414 45 H 4.113922 4.605660 3.796528 2.540025 3.070382 46 H 4.258866 7.390195 6.180668 2.647550 3.061409 47 H 4.432537 8.586684 6.758136 3.888617 2.512407 48 H 3.076582 7.833238 5.640896 3.742608 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726899 2.457344 0.000000 39 H 6.291914 4.957376 4.303540 0.000000 40 H 4.747536 4.298137 4.956574 2.472074 0.000000 41 H 8.219135 8.789878 10.064674 7.332283 5.455001 42 H 11.095181 12.212085 13.878569 11.571037 9.507464 43 H 9.719648 11.124191 13.085652 11.528932 9.238489 44 H 5.985652 7.000171 8.945298 8.242283 6.075929 45 H 4.836547 5.447526 7.241191 6.598881 4.561395 46 H 5.816574 6.899044 8.475656 6.380728 4.040661 47 H 5.392985 7.007425 8.908446 7.556124 5.157929 48 H 6.714275 8.125819 9.936734 8.085708 5.700193 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518446 0.000000 44 H 4.475955 5.984957 4.539062 0.000000 45 H 4.538471 7.176852 6.087645 1.771929 0.000000 46 H 3.518063 6.435857 6.082567 4.762069 4.411483 47 H 4.911885 6.909244 6.005731 4.906646 4.853113 48 H 3.563965 5.172000 4.573541 4.424016 4.756337 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318994 0.0729723 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728982239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304418116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000013 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3661 3565. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3671 3581. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000749 0.000001959 0.000001686 2 9 0.000000487 0.000001631 0.000000787 3 9 -0.000001179 -0.000000862 -0.000001047 4 8 -0.000000377 0.000000547 -0.000001088 5 7 0.000001077 -0.000000976 -0.000000144 6 7 0.000002308 -0.000001243 -0.000001236 7 7 0.000001836 -0.000002525 -0.000000237 8 7 -0.000000028 0.000000361 0.000000236 9 7 -0.000000601 -0.000003131 -0.000002424 10 6 0.000001788 -0.000001000 -0.000000047 11 6 0.000001858 -0.000000270 0.000000049 12 6 0.000002103 0.000000793 0.000000018 13 6 0.000000040 -0.000000756 0.000000666 14 6 -0.000000182 0.000001678 0.000000165 15 6 -0.000001582 0.000000753 0.000000707 16 6 -0.000000117 0.000001043 0.000001074 17 6 0.000000032 0.000001994 0.000000123 18 6 0.000000371 0.000000138 -0.000000244 19 6 0.000000885 -0.000002490 -0.000001162 20 6 -0.000000446 -0.000000552 0.000000083 21 6 0.000000907 -0.000000117 -0.000000019 22 6 0.000000659 -0.000001942 -0.000001136 23 6 -0.000000683 -0.000001546 -0.000001298 24 6 -0.000000767 -0.000001320 -0.000000592 25 6 -0.000000054 -0.000001390 -0.000000743 26 6 -0.000000333 0.000001117 -0.000000129 27 6 -0.000001341 -0.000000192 0.000000070 28 6 -0.000001364 0.000000467 -0.000000294 29 6 -0.000001059 0.000000526 0.000000534 30 6 -0.000000588 0.000001332 0.000001395 31 6 0.000000080 0.000001532 0.000000538 32 1 0.000002630 -0.000002666 -0.000000802 33 1 0.000001421 0.000000085 0.000000306 34 1 -0.000000921 -0.000000415 0.000000462 35 1 -0.000000428 0.000001754 0.000001110 36 1 0.000000421 0.000001447 0.000001099 37 1 0.000000840 0.000000412 0.000000396 38 1 0.000000920 -0.000000742 -0.000000430 39 1 -0.000001036 -0.000002301 -0.000001641 40 1 -0.000001082 -0.000000961 -0.000000846 41 1 -0.000000954 -0.000000690 -0.000000429 42 1 -0.000000746 0.000000833 0.000000068 43 1 -0.000000167 0.000001863 0.000001298 44 1 0.000000984 0.000000696 0.000001072 45 1 0.000001136 0.000000481 0.000001011 46 1 -0.000002147 0.000000962 0.000000003 47 1 -0.000002009 0.000001989 0.000000756 48 1 -0.000001843 0.000001695 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000838 RMS 0.000000256 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 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= -4.61D-10 DEPred=-1.52D-10 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00027 0.00221 0.00366 0.00426 0.00577 Eigenvalues --- 0.00812 0.00974 0.00989 0.01310 0.01566 Eigenvalues --- 0.01604 0.01733 0.01775 0.01865 0.01893 Eigenvalues --- 0.02029 0.02055 0.02095 0.02142 0.02152 Eigenvalues --- 0.02188 0.02235 0.02273 0.02313 0.02330 Eigenvalues --- 0.02424 0.02584 0.02706 0.02732 0.02775 Eigenvalues --- 0.03279 0.03364 0.03603 0.04287 0.04539 Eigenvalues --- 0.04759 0.05119 0.05133 0.05356 0.05467 Eigenvalues --- 0.05715 0.05784 0.06354 0.06860 0.07325 Eigenvalues --- 0.08337 0.08453 0.08578 0.09853 0.10882 Eigenvalues --- 0.11701 0.12329 0.13192 0.13422 0.13867 Eigenvalues --- 0.13955 0.14006 0.14676 0.15105 0.15390 Eigenvalues --- 0.15479 0.15673 0.15802 0.15872 0.16506 Eigenvalues --- 0.17854 0.18098 0.18792 0.19185 0.19609 Eigenvalues --- 0.20854 0.20894 0.21347 0.21730 0.22151 Eigenvalues --- 0.22374 0.22609 0.22828 0.22990 0.23818 Eigenvalues --- 0.23850 0.24016 0.25687 0.25761 0.27644 Eigenvalues --- 0.27696 0.28715 0.29035 0.29657 0.30341 Eigenvalues --- 0.30751 0.32000 0.32961 0.33275 0.33693 Eigenvalues --- 0.33979 0.34305 0.34747 0.34811 0.35044 Eigenvalues --- 0.35065 0.35239 0.35420 0.35546 0.35624 Eigenvalues --- 0.35747 0.36183 0.36277 0.36404 0.36795 Eigenvalues --- 0.37111 0.37453 0.38429 0.40068 0.40430 Eigenvalues --- 0.42042 0.42929 0.43080 0.43456 0.44137 Eigenvalues --- 0.44354 0.45432 0.45888 0.47155 0.47741 Eigenvalues --- 0.48084 0.48530 0.49006 0.49145 0.49951 Eigenvalues --- 0.50593 0.51892 0.52525 0.53145 0.58779 Eigenvalues --- 0.59762 0.64462 1.24728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-3.89602486D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23993 0.22844 0.18651 0.18180 0.16331 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00000 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.702216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992921 7.927829 6.677450 2 9 0 -2.006639 10.812453 2.835598 3 9 0 2.412498 9.468896 0.000277 4 8 0 1.072976 8.393380 4.471672 5 7 0 1.117150 11.170026 5.084240 6 7 0 2.152184 10.906892 5.913914 7 7 0 2.698881 12.551786 4.461792 8 7 0 -0.511458 7.358165 6.486294 9 7 0 3.789893 4.281653 11.978335 10 6 0 3.071509 11.760035 5.502153 11 6 0 1.463235 12.145999 4.227245 12 6 0 -0.104857 10.396217 5.145459 13 6 0 -0.064439 9.169046 4.193651 14 6 0 -1.365235 8.319594 4.372326 15 6 0 -1.373946 7.104420 3.433662 16 6 0 -1.499476 7.859416 5.800511 17 6 0 -2.209295 7.235666 8.040661 18 6 0 -0.891003 7.007031 7.765391 19 6 0 2.997863 4.743993 11.268248 20 6 0 0.109622 6.428803 8.681395 21 6 0 -0.108417 6.398258 10.064236 22 6 0 0.832822 5.843371 10.916327 23 6 0 2.017478 5.315921 10.389506 24 6 0 2.251209 5.348656 9.010402 25 6 0 1.300500 5.902370 8.167269 26 6 0 0.062695 9.652299 2.751555 27 6 0 1.188237 9.325196 1.997430 28 6 0 1.313642 9.799308 0.701838 29 6 0 0.353456 10.599931 0.105922 30 6 0 -0.775101 10.932405 0.846877 31 6 0 -0.898905 10.457702 2.141348 32 1 0 4.042821 11.817464 5.972766 33 1 0 0.793234 12.525518 3.469293 34 1 0 0.904143 7.946035 5.320574 35 1 0 -2.219763 8.957271 4.136018 36 1 0 -2.757820 7.022071 8.945881 37 1 0 -1.011570 6.825366 10.485903 38 1 0 0.658242 5.825202 11.985881 39 1 0 3.169875 4.940114 8.605232 40 1 0 1.475270 5.924005 7.098107 41 1 0 1.961433 8.705068 2.430491 42 1 0 0.486027 10.953371 -0.909334 43 1 0 -1.558330 11.555717 0.432444 44 1 0 -0.946305 11.045128 4.900986 45 1 0 -0.210042 10.061566 6.177798 46 1 0 -0.494897 6.482321 3.614794 47 1 0 -2.270662 6.503228 3.600045 48 1 0 -1.365176 7.426848 2.390095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.728005 5.419683 0.000000 4 O 4.649055 4.244135 4.790034 0.000000 5 N 5.472005 3.865528 5.515292 2.843757 0.000000 6 N 5.994156 5.175012 6.091526 3.092328 1.352366 7 N 7.660726 5.273680 5.430593 4.464975 2.190565 8 N 2.553177 5.243592 7.421127 2.764201 4.375889 9 N 9.348826 12.642815 13.125493 8.979862 10.105532 10 C 7.269418 5.813434 5.996187 4.048505 2.083814 11 C 6.607101 3.969263 5.092665 3.780766 1.344149 12 C 4.096443 3.020842 5.802577 2.419222 1.447698 13 C 4.035577 2.883961 4.879499 1.404517 2.488618 14 C 2.848936 2.997879 5.891262 2.441349 3.846299 15 C 3.717693 3.808869 5.631699 2.954033 5.045703 16 C 1.733228 4.215252 7.178906 2.944222 4.280177 17 C 1.717993 6.318793 9.539185 4.985106 5.940105 18 C 2.539595 6.326827 8.790387 4.077716 5.343387 19 C 8.191564 11.531732 12.232519 7.950890 9.114436 20 C 3.986056 7.607121 9.481941 4.744405 6.036045 21 C 4.704282 8.679952 10.819755 6.054170 7.005152 22 C 6.078598 9.902146 11.610339 6.934970 7.903629 23 C 6.760586 10.171869 11.195505 6.736735 7.951540 24 C 6.292511 9.279577 9.908822 5.590943 7.112608 25 C 4.975490 7.966981 8.980891 4.462548 6.106299 26 C 5.265286 2.373850 3.622808 2.358887 2.976035 27 C 6.429409 3.622388 2.346930 2.646402 3.596783 28 C 7.599793 4.074759 1.344933 4.030658 4.595968 29 C 7.843683 3.614741 2.351606 4.944325 5.068717 30 C 6.924001 2.342240 3.608237 4.795954 4.646754 31 C 5.600123 1.354587 4.065379 3.685126 3.637650 32 H 8.070161 6.888238 6.621506 4.774684 3.125412 33 H 6.765056 3.342970 4.898879 4.261171 2.133151 34 H 4.126566 4.781643 5.735835 0.974298 3.239652 35 H 2.848930 2.275569 6.230887 3.357494 4.114657 36 H 2.453864 7.229580 10.618049 6.047647 6.865363 37 H 4.432323 8.684134 11.342876 6.555530 7.251585 38 H 6.777276 10.756484 12.649452 7.951785 8.741304 39 H 7.114972 9.724676 9.753396 5.779995 7.444653 40 H 4.914976 7.361358 7.988982 3.627370 5.630688 41 H 6.571635 4.511184 2.587051 2.247871 3.719034 42 H 8.877853 4.500862 2.596603 5.987761 6.030603 43 H 7.363405 2.555108 4.506558 5.765373 5.380164 44 H 4.130619 2.333296 6.146788 3.360591 2.075338 45 H 3.542160 3.868060 6.737264 2.709215 2.045969 46 H 4.208264 4.652156 5.517001 2.616221 5.170352 47 H 3.467213 4.384462 6.609501 3.938569 5.954755 48 H 4.613237 3.474517 4.914469 3.348393 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473933 6.432619 0.000000 9 N 9.129791 11.228706 7.624242 0.000000 10 C 1.320060 1.359439 5.760438 9.918831 0.000000 11 C 2.203381 1.321551 5.650316 11.284532 2.088278 12 C 2.438349 3.602059 3.345583 9.962187 3.475131 13 C 3.300429 4.376159 2.955559 9.967136 4.273122 14 C 4.630641 5.868261 2.474296 10.036517 5.726940 15 C 5.748394 6.878864 3.182269 10.375196 6.761322 16 C 4.757583 6.437135 1.302970 8.885005 6.016457 17 C 6.084690 8.072151 2.305149 7.760266 7.402758 18 C 5.281844 7.385483 1.379652 6.862023 6.588991 19 C 8.207643 10.362378 6.481999 1.159868 9.081746 20 C 5.646618 7.874023 2.463315 5.387436 6.877673 21 C 6.531713 8.782609 3.726329 4.831213 7.724842 22 C 7.239068 9.494527 4.871025 3.508717 8.326579 23 C 7.162963 9.378692 5.079502 2.595292 8.156213 24 C 6.363335 8.530847 4.247538 3.509226 7.354351 25 C 5.554117 7.739558 2.868485 4.831980 6.674695 26 C 3.992553 4.275676 4.420518 11.307931 4.589259 27 C 4.332414 4.331976 5.187300 11.481481 4.664574 28 C 5.394036 4.861304 6.538356 12.795926 5.475178 29 C 6.087891 5.318305 7.208764 13.881064 6.152477 30 C 5.851881 5.268639 6.681896 13.747037 6.095324 31 C 4.872696 4.765891 5.351243 12.525762 5.362394 32 H 2.099312 2.151383 6.394569 9.639464 1.080842 33 H 3.231542 2.148775 6.124219 12.220682 3.147860 34 H 3.267466 5.017124 1.925726 8.129024 4.390563 35 H 5.106452 6.100797 3.316511 10.930659 6.141610 36 H 6.956494 8.969972 3.347935 7.718693 8.263694 37 H 6.897193 9.102156 4.065815 5.634881 8.115433 38 H 8.057557 10.296750 5.827832 3.491396 9.115088 39 H 6.624298 8.679141 4.887645 3.492251 7.493336 40 H 5.166207 7.237048 2.525513 5.645479 6.257339 41 H 4.125367 4.412171 4.937497 10.680411 4.472159 42 H 7.023884 6.025002 8.283465 14.883526 6.960071 43 H 6.650970 5.945725 7.440732 14.656845 6.868706 44 H 3.262785 3.968664 4.036829 10.874973 4.124963 45 H 2.522761 4.196154 2.737590 9.113348 3.756311 46 H 5.645336 6.910574 3.002148 9.651486 6.643466 47 H 6.656411 7.875533 3.486567 10.576458 7.732453 48 H 6.074523 6.861012 4.184782 11.331432 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760531 2.549245 1.563830 0.000000 15 C 5.839254 3.921321 2.560288 1.535517 0.000000 16 C 5.443125 2.968066 2.521203 1.506485 2.487519 17 C 7.220871 4.774927 4.810182 3.917144 4.683959 18 C 6.668576 4.355302 4.256154 3.668870 4.359656 19 C 10.330561 8.891741 8.888685 8.909281 9.277126 20 C 7.372791 5.318761 5.261091 4.931366 5.495101 21 C 8.341288 6.338616 6.491762 6.137504 6.787101 22 C 9.212186 7.410167 7.553779 7.333968 7.902554 23 C 9.215781 7.603535 7.587462 7.528032 7.942560 24 C 8.348854 6.779875 6.569528 6.589149 6.879280 25 C 7.384658 5.594732 5.322017 5.229790 5.568179 26 C 3.218339 2.512422 1.526217 2.538107 3.003480 27 C 3.606193 3.567810 2.533174 3.629268 3.682308 28 C 4.237668 4.702575 3.806454 4.778955 4.684913 29 C 4.539520 5.064434 4.351046 5.133814 5.126048 30 C 4.232002 4.383439 3.849074 4.427621 4.658706 31 C 3.575055 3.107890 2.562989 3.125097 3.624946 32 H 3.131939 4.461795 5.200860 6.636532 7.615851 33 H 1.080476 2.854825 3.539237 4.812925 5.838342 34 H 4.375803 2.655586 1.924542 2.487729 3.075458 35 H 4.872451 2.749975 2.166470 1.092104 2.154475 36 H 8.144782 5.732912 5.869199 4.953813 5.683876 37 H 8.579311 6.487946 6.781027 6.303460 7.067056 38 H 10.039767 8.262437 8.510136 8.263333 8.882941 39 H 8.602567 7.243132 6.914239 7.064389 7.216347 40 H 6.852386 5.129358 4.619184 4.608383 4.789527 41 H 3.913634 3.807965 2.725466 3.871180 3.833168 42 H 5.362997 6.109016 5.433901 6.185457 6.093893 43 H 4.886595 5.066512 4.698361 5.102201 5.371718 44 H 2.733446 1.090361 2.190363 2.807760 4.226712 45 H 3.308983 1.090311 2.180511 2.762004 4.198769 46 H 6.023837 4.220622 2.781881 2.169543 1.092037 47 H 6.795309 4.715334 3.510894 2.171498 1.092344 48 H 5.800466 4.242356 2.824887 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734860 6.613642 5.702160 0.000000 20 C 3.596574 2.537508 1.474673 4.227568 0.000000 21 C 4.716924 3.034765 2.503544 3.719572 1.400258 22 C 5.972908 4.411623 3.775457 2.453545 2.420882 23 C 6.316424 5.202702 4.266743 1.435424 2.792144 24 C 5.538497 4.939363 3.764805 2.453768 2.421024 25 C 4.155892 3.756643 2.486858 3.720074 1.399874 26 C 3.866645 6.243132 5.748525 10.258691 6.749528 27 C 4.882186 7.240856 6.554885 10.498107 7.363959 28 C 6.137856 8.534733 7.908923 11.833927 8.745473 29 C 6.585752 8.991444 8.551321 12.879535 9.539209 30 C 5.874221 8.214214 7.955366 12.693962 9.079914 31 C 4.527831 6.848396 6.598262 11.451270 7.747346 32 H 6.812699 8.022344 7.120139 8.897643 7.200305 33 H 5.697684 7.608884 7.193526 11.235489 8.050048 34 H 2.452596 4.194877 3.175123 7.071885 3.772051 35 H 2.120056 4.267349 4.329133 9.789997 5.699091 36 H 3.489689 1.079781 2.208798 6.611423 2.940093 37 H 4.822883 2.753561 2.729234 4.584729 2.161153 38 H 6.859488 5.077100 4.648592 2.675414 3.403667 39 H 6.179937 5.875693 4.633379 2.675763 3.403989 40 H 3.778714 4.023044 2.686533 4.593560 2.150957 41 H 4.904085 7.143397 6.283381 9.740136 6.905388 42 H 7.650934 10.059249 9.629157 13.898172 10.611101 43 H 6.517842 8.773344 8.654941 13.585770 9.854568 44 H 3.356174 5.095557 4.951172 9.787890 6.059450 45 H 2.579622 3.931028 3.509181 8.029939 4.423478 46 H 2.771810 4.805725 4.202342 8.590490 5.102818 47 H 2.697411 4.501033 4.416716 9.468558 5.611720 48 H 3.440362 5.716466 5.412476 10.249655 6.538469 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426750 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386117 0.000000 26 C 8.005833 9.042374 8.997980 7.904689 6.702543 27 C 8.678804 9.581032 9.337499 8.131701 7.056575 28 C 10.062002 10.964325 10.697993 9.472041 8.421339 29 C 10.818290 11.820302 11.680832 10.510334 9.378128 30 C 10.293817 11.396382 11.419508 10.343111 9.121267 31 C 8.937344 10.064353 10.147676 9.121923 7.867665 32 H 7.958687 8.392418 8.116629 7.367671 6.879280 33 H 9.047075 10.005547 10.068089 9.183514 8.135993 34 H 5.091485 5.978188 5.818169 4.709118 3.526661 35 H 6.793387 8.061467 8.385688 7.534674 6.162439 36 H 2.942651 4.262007 5.272426 5.281558 4.281346 37 H 1.084394 2.133392 3.385683 3.873435 3.402007 38 H 2.146830 1.083860 2.157615 3.408536 3.873016 39 H 3.873251 3.408644 2.157055 1.083982 2.147629 40 H 3.395718 3.872732 3.390733 2.142424 1.083568 41 H 8.238914 9.026211 8.650744 7.392205 6.418922 42 H 11.896287 12.887150 12.719669 11.529521 10.419246 43 H 11.021482 12.176220 12.282694 11.252625 9.998038 44 H 6.996757 8.149104 8.469456 7.717590 6.493435 45 H 5.341775 6.429184 6.724692 6.024361 4.851664 46 H 6.461559 7.448724 7.319102 6.159455 4.927963 47 H 6.817043 7.974648 8.117550 7.145090 5.828701 48 H 7.844099 8.946242 8.938062 7.824678 6.542599 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394884 2.378959 2.720484 2.394076 1.384314 32 H 5.559274 5.492117 6.269294 7.036594 7.090165 33 H 3.050282 3.544640 3.919420 3.900456 3.445975 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758517 4.040222 4.998756 5.055834 4.099591 36 H 7.296786 8.316053 9.604899 10.031252 9.209547 37 H 8.304560 9.118250 10.487081 11.129000 10.480196 38 H 10.013697 10.597170 11.981348 12.807200 12.337561 39 H 8.131715 8.174282 9.461553 10.592639 10.567046 40 H 5.898140 6.137377 7.480397 8.486071 8.320223 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868855 3.377244 2.162192 1.083384 44 H 2.752836 3.993129 4.928719 4.988008 4.059288 45 H 3.461361 4.469105 5.690037 6.121687 5.431056 46 H 3.332394 3.678415 4.770589 5.476002 5.248154 47 H 4.010130 4.742980 5.666655 5.989814 5.425334 48 H 2.668727 3.205905 3.956620 4.270784 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399169 0.000000 33 H 2.983728 4.162755 0.000000 34 H 4.434741 5.026392 4.940770 0.000000 35 H 2.823945 7.125609 4.717527 3.490639 0.000000 36 H 7.846069 8.836511 8.537619 5.235125 5.212417 37 H 9.101547 8.416431 9.218561 5.621963 6.806305 38 H 10.990887 9.138935 10.837192 6.998908 8.928221 39 H 9.422342 7.415514 9.463860 4.995806 8.072151 40 H 7.124645 6.526221 7.563956 2.752165 5.623872 41 H 3.367026 5.154308 4.127910 3.169633 4.522701 42 H 3.386795 7.794917 4.662445 6.930414 6.063108 43 H 2.135611 7.882676 3.961417 6.556478 4.572294 44 H 2.821864 5.161065 2.695792 3.633812 2.562424 45 H 4.113925 4.605654 3.796527 2.540022 3.070393 46 H 4.258863 7.390173 6.180670 2.647538 3.061407 47 H 4.432536 8.586674 6.758146 3.888611 2.512406 48 H 3.076582 7.833228 5.640907 3.742602 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291912 4.957376 4.303542 0.000000 40 H 4.747533 4.298137 4.956575 2.472075 0.000000 41 H 8.219132 8.789862 10.064661 7.332300 5.455025 42 H 11.095175 12.212069 13.878557 11.571052 9.507482 43 H 9.719637 11.124172 13.085638 11.528946 9.238505 44 H 5.985629 7.000139 8.945275 8.242303 6.075958 45 H 4.836527 5.447495 7.241169 6.598905 4.561431 46 H 5.816584 6.899041 8.475650 6.380707 4.040636 47 H 5.393003 7.007433 8.908447 7.556100 5.157900 48 H 6.714286 8.125818 9.936730 8.085695 5.700179 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475954 5.984965 4.539069 0.000000 45 H 4.538469 7.176856 6.087648 1.771927 0.000000 46 H 3.518058 6.435854 6.082565 4.762065 4.411477 47 H 4.911882 6.909240 6.005728 4.906651 4.853116 48 H 3.563959 5.171996 4.573540 4.424023 4.756340 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318994 0.0729723 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4731476852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306912796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3105 1531. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 0.000001700 0.000001321 2 9 0.000000223 0.000001906 0.000001653 3 9 -0.000001516 -0.000000751 -0.000000839 4 8 -0.000000181 0.000000275 -0.000001122 5 7 0.000003125 -0.000000639 0.000000178 6 7 0.000001554 -0.000000448 0.000000005 7 7 0.000002619 -0.000001558 -0.000000050 8 7 -0.000000521 0.000000630 0.000000908 9 7 -0.000000203 -0.000003183 -0.000001966 10 6 0.000001486 -0.000002306 -0.000001171 11 6 0.000001032 -0.000000067 -0.000000156 12 6 0.000000986 -0.000000126 0.000000586 13 6 0.000000281 -0.000000173 0.000000213 14 6 -0.000000062 0.000000923 0.000000692 15 6 -0.000001194 0.000000959 0.000000717 16 6 -0.000001182 0.000001246 -0.000000212 17 6 0.000000724 0.000001245 0.000000747 18 6 0.000000231 0.000000553 0.000000081 19 6 0.000000312 -0.000002512 -0.000001430 20 6 -0.000000049 -0.000000336 -0.000000067 21 6 0.000000830 -0.000000457 -0.000000820 22 6 0.000000511 -0.000001059 -0.000000574 23 6 -0.000000273 -0.000001774 -0.000001219 24 6 -0.000000566 -0.000002058 -0.000001082 25 6 -0.000001434 -0.000000517 -0.000000338 26 6 -0.000000231 0.000000269 0.000000537 27 6 -0.000000448 0.000000050 -0.000000428 28 6 -0.000001435 0.000000263 0.000000019 29 6 -0.000000479 0.000000561 0.000000399 30 6 -0.000000442 0.000001344 0.000000463 31 6 -0.000000721 0.000001841 0.000000391 32 1 0.000002372 -0.000002458 -0.000001010 33 1 0.000001603 -0.000000051 0.000000241 34 1 -0.000000856 -0.000000618 0.000000435 35 1 -0.000000324 0.000002262 0.000001000 36 1 0.000000339 0.000001410 0.000000885 37 1 0.000000804 0.000000065 0.000000402 38 1 0.000001031 -0.000001208 -0.000000619 39 1 -0.000001019 -0.000002008 -0.000001433 40 1 -0.000000908 -0.000000854 -0.000000919 41 1 -0.000001227 -0.000000698 -0.000000582 42 1 -0.000000951 0.000000802 0.000000234 43 1 -0.000000013 0.000001861 0.000001259 44 1 0.000000968 0.000001132 0.000000666 45 1 0.000001149 0.000000274 0.000000672 46 1 -0.000002358 0.000000842 -0.000000143 47 1 -0.000002239 0.000001781 0.000000797 48 1 -0.000001959 0.000001665 0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000229 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 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= 5.68D-11 DEPred=-6.70D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00082 0.00216 0.00410 0.00523 0.00647 Eigenvalues --- 0.00786 0.00926 0.01007 0.01328 0.01483 Eigenvalues --- 0.01645 0.01689 0.01763 0.01789 0.01924 Eigenvalues --- 0.01969 0.02046 0.02060 0.02093 0.02125 Eigenvalues --- 0.02162 0.02214 0.02223 0.02287 0.02351 Eigenvalues --- 0.02479 0.02560 0.02589 0.02694 0.02828 Eigenvalues --- 0.03079 0.03195 0.04216 0.04343 0.04753 Eigenvalues --- 0.04955 0.05027 0.05191 0.05358 0.05448 Eigenvalues --- 0.05601 0.06182 0.06547 0.06995 0.07121 Eigenvalues --- 0.08113 0.08301 0.08391 0.10340 0.10727 Eigenvalues --- 0.11366 0.12553 0.12879 0.13415 0.13599 Eigenvalues --- 0.13845 0.14068 0.14715 0.14792 0.15107 Eigenvalues --- 0.15531 0.15684 0.15812 0.15884 0.16277 Eigenvalues --- 0.17327 0.17725 0.18528 0.18764 0.19915 Eigenvalues --- 0.20725 0.21058 0.21146 0.21444 0.22075 Eigenvalues --- 0.22173 0.22485 0.22558 0.23079 0.23619 Eigenvalues --- 0.23729 0.24533 0.25223 0.25567 0.26598 Eigenvalues --- 0.27543 0.27854 0.28717 0.29589 0.30062 Eigenvalues --- 0.30594 0.31551 0.32553 0.33034 0.33305 Eigenvalues --- 0.33838 0.34066 0.34341 0.34562 0.34757 Eigenvalues --- 0.35070 0.35245 0.35350 0.35494 0.35566 Eigenvalues --- 0.35637 0.35746 0.35890 0.36230 0.36674 Eigenvalues --- 0.36820 0.37350 0.38175 0.39617 0.40540 Eigenvalues --- 0.41705 0.42570 0.42921 0.43349 0.43877 Eigenvalues --- 0.44423 0.44912 0.45679 0.46648 0.47104 Eigenvalues --- 0.47425 0.47986 0.48946 0.49627 0.49776 Eigenvalues --- 0.50846 0.51463 0.52771 0.53522 0.57936 Eigenvalues --- 0.60035 0.62675 1.25181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-3.48277366D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00237 0.10722 0.27111 0.37980 0.24425 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 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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3.07520 D32 -1.09165 0.00000 0.00000 -0.00002 -0.00002 -1.09167 D33 3.07713 0.00000 0.00000 -0.00002 -0.00002 3.07711 D34 -1.08396 0.00000 0.00001 -0.00001 -0.00001 -1.08397 D35 1.03237 0.00000 0.00000 -0.00002 -0.00002 1.03235 D36 -1.11091 0.00000 0.00000 -0.00002 -0.00002 -1.11093 D37 1.01119 0.00000 0.00001 -0.00002 -0.00001 1.01117 D38 3.12751 0.00000 0.00000 -0.00002 -0.00002 3.12749 D39 -1.04249 0.00000 0.00000 0.00000 0.00000 -1.04249 D40 1.08930 0.00000 0.00000 0.00000 0.00000 1.08930 D41 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D42 3.12819 0.00000 0.00000 -0.00001 0.00000 3.12818 D43 -1.02320 0.00000 0.00000 -0.00001 0.00000 -1.02321 D44 1.03993 0.00000 0.00000 -0.00001 -0.00001 1.03992 D45 1.02361 0.00000 0.00001 0.00000 0.00001 1.02362 D46 -3.12778 0.00000 0.00001 0.00000 0.00001 -3.12777 D47 -1.06465 0.00000 0.00000 0.00000 0.00000 -1.06464 D48 -0.02872 0.00000 0.00000 0.00001 0.00001 -0.02872 D49 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D50 2.04350 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0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 -0.00001 0.01588 D89 3.13794 0.00000 0.00000 -0.00002 -0.00002 3.13792 D90 0.00037 0.00000 0.00000 -0.00001 0.00000 0.00037 D91 0.00598 0.00000 0.00000 -0.00001 -0.00001 0.00597 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D94 0.00323 0.00000 0.00000 0.00001 0.00001 0.00324 D95 -0.00399 0.00000 0.00000 0.00001 0.00000 -0.00398 D96 3.14079 0.00000 -0.00001 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00002 -0.00002 -3.10970 D102 0.02725 0.00000 0.00000 -0.00001 -0.00001 0.02724 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D105 -0.02210 0.00000 0.00000 0.00001 0.00001 -0.02209 D106 3.10876 0.00000 0.00000 0.00002 0.00002 3.10878 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 -0.00001 -0.00001 -3.13736 D113 -3.14041 0.00000 -0.00001 -0.00001 -0.00001 -3.14042 D114 0.00066 0.00000 0.00000 0.00000 -0.00001 0.00065 D115 -0.00082 0.00000 -0.00001 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14037 0.00000 0.00000 -0.00001 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.133149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927823 6.677439 2 9 0 -2.006652 10.812441 2.835600 3 9 0 2.412483 9.468893 0.000268 4 8 0 1.072987 8.393390 4.471673 5 7 0 1.117156 11.170026 5.084254 6 7 0 2.152183 10.906885 5.913934 7 7 0 2.698897 12.551776 4.461817 8 7 0 -0.511450 7.358174 6.486289 9 7 0 3.789891 4.281670 11.978343 10 6 0 3.071517 11.760017 5.502177 11 6 0 1.463248 12.146001 4.227263 12 6 0 -0.104858 10.396223 5.145458 13 6 0 -0.064431 9.169049 4.193652 14 6 0 -1.365226 8.319593 4.372320 15 6 0 -1.373944 7.104416 3.433658 16 6 0 -1.499471 7.859417 5.800502 17 6 0 -2.209287 7.235673 8.040654 18 6 0 -0.890996 7.007040 7.765385 19 6 0 2.997863 4.744004 11.268251 20 6 0 0.109624 6.428807 8.681389 21 6 0 -0.108415 6.398263 10.064229 22 6 0 0.832821 5.843373 10.916320 23 6 0 2.017473 5.315917 10.389502 24 6 0 2.251203 5.348646 9.010401 25 6 0 1.300497 5.902366 8.167266 26 6 0 0.062698 9.652313 2.751559 27 6 0 1.188239 9.325211 1.997432 28 6 0 1.313634 9.799312 0.701837 29 6 0 0.353440 10.599922 0.105918 30 6 0 -0.775119 10.932394 0.846874 31 6 0 -0.898913 10.457703 2.141350 32 1 0 4.042828 11.817436 5.972792 33 1 0 0.793252 12.525524 3.469309 34 1 0 0.904153 7.946051 5.320580 35 1 0 -2.219754 8.957271 4.136011 36 1 0 -2.757813 7.022075 8.945873 37 1 0 -1.011568 6.825375 10.485895 38 1 0 0.658244 5.825207 11.985874 39 1 0 3.169869 4.940103 8.605235 40 1 0 1.475268 5.924002 7.098102 41 1 0 1.961436 8.705085 2.430495 42 1 0 0.486002 10.953349 -0.909344 43 1 0 -1.558358 11.555690 0.432436 44 1 0 -0.946303 11.045135 4.900968 45 1 0 -0.210060 10.061579 6.177798 46 1 0 -0.494895 6.482315 3.614782 47 1 0 -2.270661 6.503225 3.600045 48 1 0 -1.365178 7.426848 2.390093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904434 0.000000 3 F 8.727992 5.419685 0.000000 4 O 4.649055 4.244140 4.790033 0.000000 5 N 5.472002 3.865552 5.515309 2.843750 0.000000 6 N 5.994145 5.175034 6.091553 3.092319 1.352366 7 N 7.660721 5.273714 5.430619 4.464959 2.190562 8 N 2.553175 5.243579 7.421117 2.764198 4.375874 9 N 9.348821 12.642810 13.125502 8.979861 10.105515 10 C 7.269407 5.813461 5.996213 4.048486 2.083813 11 C 6.607100 3.969297 5.092685 3.780757 1.344150 12 C 4.096442 3.020845 5.802580 2.419224 1.447700 13 C 4.035574 2.883967 4.879496 1.404515 2.488620 14 C 2.848935 2.997871 5.891249 2.441352 3.846303 15 C 3.717685 3.808865 5.631691 2.954048 5.045714 16 C 1.733226 4.215239 7.178894 2.944224 4.280173 17 C 1.717992 6.318776 9.539174 4.985104 5.940089 18 C 2.539592 6.326813 8.790378 4.077712 5.343370 19 C 8.191561 11.531727 12.232526 7.950889 9.114420 20 C 3.986052 7.607111 9.481938 4.744404 6.036031 21 C 4.704278 8.679939 10.819750 6.054165 7.005134 22 C 6.078593 9.902136 11.610337 6.934965 7.903612 23 C 6.760580 10.171863 11.195509 6.736734 7.951530 24 C 6.292505 9.279578 9.908831 5.590949 7.112606 25 C 4.975484 7.966978 8.980895 4.462551 6.106294 26 C 5.265280 2.373852 3.622807 2.358890 2.976038 27 C 6.429402 3.622390 2.346931 2.646402 3.596785 28 C 7.599780 4.074761 1.344933 4.030657 4.595981 29 C 7.843666 3.614742 2.351606 4.944325 5.068739 30 C 6.923985 2.342241 3.608238 4.795957 4.646779 31 C 5.600111 1.354588 4.065381 3.685131 3.637667 32 H 8.070148 6.888265 6.621535 4.774662 3.125411 33 H 6.765059 3.343008 4.898893 4.261164 2.133152 34 H 4.126564 4.781643 5.735837 0.974300 3.239636 35 H 2.848929 2.275553 6.230871 3.357495 4.114659 36 H 2.453863 7.229562 10.618038 6.047644 6.865347 37 H 4.432319 8.684118 11.342869 6.555525 7.251564 38 H 6.777272 10.756472 12.649448 7.951779 8.741284 39 H 7.114967 9.724681 9.753411 5.780003 7.444655 40 H 4.914968 7.361355 7.988985 3.627374 5.630684 41 H 6.571625 4.511184 2.587054 2.247866 3.719029 42 H 8.877835 4.500865 2.596600 5.987761 6.030631 43 H 7.363385 2.555109 4.506559 5.765375 5.380197 44 H 4.130630 2.333288 6.146775 3.360592 2.075344 45 H 3.542151 3.868052 6.737276 2.709229 2.045971 46 H 4.208261 4.652153 5.516993 2.616242 5.170367 47 H 3.467202 4.384453 6.609494 3.938583 5.954764 48 H 4.613225 3.474509 4.914462 3.348407 5.237545 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473911 6.432598 0.000000 9 N 9.129765 11.228673 7.624243 0.000000 10 C 1.320058 1.359440 5.760412 9.918794 0.000000 11 C 2.203384 1.321551 5.650302 11.284512 2.088281 12 C 2.438353 3.602057 3.345576 9.962185 3.475131 13 C 3.300427 4.376155 2.955550 9.967131 4.273116 14 C 4.630640 5.868261 2.474293 10.036516 5.726935 15 C 5.748400 6.878872 3.182270 10.375197 6.761324 16 C 4.757573 6.437127 1.302970 8.885006 6.016445 17 C 6.084666 8.072131 2.305149 7.760262 7.402732 18 C 5.281818 7.385459 1.379652 6.862023 6.588962 19 C 8.207618 10.362347 6.482000 1.159867 9.081711 20 C 5.646595 7.874000 2.463316 5.387436 6.877645 21 C 6.531685 8.782581 3.726328 4.831210 7.724810 22 C 7.239042 9.494500 4.871023 3.508714 8.326547 23 C 7.162944 9.378669 5.079502 2.595294 8.156186 24 C 6.363327 8.530834 4.247540 3.509228 7.354334 25 C 5.554104 7.739543 2.868486 4.831982 6.674675 26 C 3.992557 4.275677 4.420512 11.307931 4.589259 27 C 4.332420 4.331974 5.187293 11.481484 4.664573 28 C 5.394056 4.861323 6.538346 12.795930 5.475197 29 C 6.087919 5.318342 7.208752 13.881066 6.152510 30 C 5.851910 5.268681 6.681884 13.747038 6.095359 31 C 4.872714 4.765915 5.351234 12.525762 5.362415 32 H 2.099310 2.151384 6.394539 9.639418 1.080843 33 H 3.231545 2.148777 6.124208 12.220665 3.147863 34 H 3.267443 5.017099 1.925722 8.129021 4.390533 35 H 5.106451 6.100799 3.316507 10.930656 6.141607 36 H 6.956469 8.969952 3.347935 7.718686 8.263669 37 H 6.897164 9.102128 4.065814 5.634878 8.115400 38 H 8.057527 10.296719 5.827830 3.491387 9.115052 39 H 6.624293 8.679130 4.887649 3.492251 7.493321 40 H 5.166197 7.237034 2.525513 5.645483 6.257321 41 H 4.125367 4.412159 4.937488 10.680414 4.472149 42 H 7.023919 6.025051 8.283452 14.883530 6.960114 43 H 6.651006 5.945781 7.440718 14.656845 6.868752 44 H 3.262795 3.968665 4.036832 10.874982 4.124971 45 H 2.522768 4.196153 2.737590 9.113357 3.756315 46 H 5.645347 6.910581 3.002158 9.651496 6.643470 47 H 6.656414 7.875540 3.486569 10.576458 7.732453 48 H 6.074533 6.861023 4.184781 11.331435 6.938709 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346218 1.553552 0.000000 14 C 4.760536 2.549248 1.563831 0.000000 15 C 5.839267 3.921330 2.560298 1.535518 0.000000 16 C 5.443123 2.968065 2.521199 1.506483 2.487516 17 C 7.220857 4.774919 4.810174 3.917142 4.683956 18 C 6.668560 4.355295 4.256146 3.668867 4.359654 19 C 10.330543 8.891740 8.888680 8.909279 9.277127 20 C 7.372777 5.318759 5.261085 4.931363 5.495098 21 C 8.341269 6.338611 6.491753 6.137500 6.787096 22 C 9.212168 7.410164 7.553771 7.333963 7.902548 23 C 9.215769 7.603538 7.587457 7.528028 7.942556 24 C 8.348851 6.779884 6.569529 6.589149 6.879278 25 C 7.384652 5.594738 5.322016 5.229788 5.568177 26 C 3.218341 2.512415 1.526217 2.538105 3.003495 27 C 3.606193 3.567805 2.533170 3.629262 3.682317 28 C 4.237683 4.702573 3.806451 4.778944 4.684911 29 C 4.539551 5.064435 4.351044 5.133800 5.126039 30 C 4.232039 4.383441 3.849076 4.427609 4.658698 31 C 3.575079 3.107889 2.562993 3.125091 3.624949 32 H 3.131942 4.461796 5.200852 6.636525 7.615850 33 H 1.080476 2.854821 3.539240 4.812932 5.838358 34 H 4.375787 2.655581 1.924538 2.487733 3.075475 35 H 4.872456 2.749973 2.166470 1.092105 2.154476 36 H 8.144769 5.732905 5.869192 4.953811 5.683871 37 H 8.579291 6.487938 6.781017 6.303456 7.067051 38 H 10.039746 8.262432 8.510127 8.263328 8.882936 39 H 8.602567 7.243144 6.914242 7.064390 7.216349 40 H 6.852381 5.129364 4.619182 4.608379 4.789523 41 H 3.913626 3.807957 2.725458 3.871171 3.833175 42 H 5.363036 6.109021 5.433900 6.185442 6.093878 43 H 4.886643 5.066518 4.698363 5.102187 5.371703 44 H 2.733445 1.090363 2.190363 2.807765 4.226718 45 H 3.308982 1.090311 2.180516 2.762006 4.198778 46 H 6.023852 4.220636 2.781893 2.169546 1.092036 47 H 6.795321 4.715340 3.510903 2.171500 1.092344 48 H 5.800482 4.242362 2.824896 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734861 6.613638 5.702159 0.000000 20 C 3.596573 2.537504 1.474672 4.227569 0.000000 21 C 4.716923 3.034761 2.503542 3.719571 1.400256 22 C 5.972906 4.411618 3.775454 2.453543 2.420880 23 C 6.316423 5.202697 4.266740 1.435427 2.792143 24 C 5.538499 4.939357 3.764803 2.453769 2.421024 25 C 4.155891 3.756637 2.486856 3.720076 1.399872 26 C 3.866640 6.243124 5.748518 10.258691 6.749525 27 C 4.882180 7.240848 6.554878 10.498109 7.363956 28 C 6.137845 8.534721 7.908913 11.833930 8.745468 29 C 6.585738 8.991428 8.551308 12.879536 9.539202 30 C 5.874207 8.214199 7.955353 12.693962 9.079906 31 C 4.527821 6.848383 6.598251 11.451269 7.747340 32 H 6.812684 8.022315 7.120106 8.897599 7.200271 33 H 5.697684 7.608874 7.193514 11.235474 8.050037 34 H 2.452598 4.194872 3.175118 7.071882 3.772048 35 H 2.120053 4.267346 4.329129 9.789995 5.699087 36 H 3.489688 1.079781 2.208797 6.611418 2.940087 37 H 4.822882 2.753557 2.729232 4.584727 2.161152 38 H 6.859487 5.077096 4.648590 2.675406 3.403665 39 H 6.179939 5.875688 4.633379 2.675761 3.403988 40 H 3.778712 4.023038 2.686530 4.593564 2.150955 41 H 4.904077 7.143387 6.283373 9.740137 6.905384 42 H 7.650919 10.059233 9.629144 13.898174 10.611093 43 H 6.517825 8.773325 8.654926 13.585769 9.854559 44 H 3.356182 5.095562 4.951177 9.787900 6.059460 45 H 2.579622 3.931016 3.509176 8.029949 4.423483 46 H 2.771814 4.805729 4.202349 8.590499 5.102824 47 H 2.697407 4.501029 4.416714 9.468558 5.611716 48 H 3.440355 5.716460 5.412473 10.249657 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399695 0.000000 24 C 2.789273 2.426745 1.399150 0.000000 25 C 2.414418 2.789176 2.407553 1.386118 0.000000 26 C 8.005826 9.042369 8.997980 7.904695 6.702546 27 C 8.678798 9.581027 9.337500 8.131709 7.056580 28 C 10.061995 10.964320 10.697994 9.472049 8.421341 29 C 10.818281 11.820295 11.680831 10.510339 9.378128 30 C 10.293807 11.396375 11.419507 10.343115 9.121266 31 C 8.937335 10.064346 10.147674 9.121927 7.867666 32 H 7.958649 8.392380 8.116595 7.367647 6.879254 33 H 9.047060 10.005533 10.068080 9.183513 8.135989 34 H 5.091477 5.978181 5.818166 4.709122 3.526663 35 H 6.793382 8.061462 8.385684 7.534673 6.162437 36 H 2.942646 4.262001 5.272418 5.281549 4.281338 37 H 1.084395 2.133393 3.385682 3.873433 3.402004 38 H 2.146830 1.083860 2.157610 3.408529 3.873010 39 H 3.873246 3.408636 2.157049 1.083981 2.147631 40 H 3.395715 3.872728 3.390732 2.142427 1.083570 41 H 8.238907 9.026206 8.650745 7.392212 6.418926 42 H 11.896278 12.887143 12.719668 11.529526 10.419245 43 H 11.021470 12.176212 12.282691 11.252628 9.998035 44 H 6.996766 8.149115 8.469469 7.717607 6.493449 45 H 5.341775 6.429188 6.724705 6.024383 4.851681 46 H 6.461562 7.448727 7.319105 6.159461 4.927969 47 H 6.817037 7.974640 8.117544 7.145086 5.828697 48 H 7.844093 8.946237 8.938059 7.824680 6.542599 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825228 2.428910 1.384944 0.000000 30 C 2.443025 2.785964 2.380714 1.390395 0.000000 31 C 1.394886 2.378961 2.720486 2.394076 1.384314 32 H 5.559274 5.492116 6.269314 7.036629 7.090201 33 H 3.050282 3.544635 3.919430 3.900484 3.446014 34 H 3.196756 3.609169 4.993500 5.876991 5.634913 35 H 2.758511 4.040213 4.998742 5.055817 4.099574 36 H 7.296778 8.316045 9.604888 10.031236 9.209531 37 H 8.304551 9.118241 10.487071 11.128988 10.480183 38 H 10.013689 10.597164 11.981341 12.807192 12.337552 39 H 8.131725 8.174294 9.461566 10.592649 10.567055 40 H 5.898143 6.137381 7.480399 8.486070 8.320222 41 H 2.146049 1.081634 2.145983 3.402899 3.867492 42 H 3.908208 3.404896 2.147714 1.083162 2.162213 43 H 3.410132 3.868856 3.377244 2.162193 1.083384 44 H 2.752816 3.993110 4.928701 4.987991 4.059273 45 H 3.461359 4.469109 5.690042 6.121689 5.431055 46 H 3.332409 3.678427 4.770587 5.475992 5.248147 47 H 4.010143 4.742991 5.666654 5.989805 5.425324 48 H 2.668742 3.205918 3.956619 4.270774 3.875378 31 32 33 34 35 31 C 0.000000 32 H 6.399190 0.000000 33 H 2.983753 4.162759 0.000000 34 H 4.434744 5.026359 4.940758 0.000000 35 H 2.823932 7.125604 4.717535 3.490640 0.000000 36 H 7.846056 8.836481 8.537610 5.235119 5.212414 37 H 9.101534 8.416393 9.218544 5.621955 6.806299 38 H 10.990878 9.138892 10.837175 6.998899 8.928216 39 H 9.422352 7.415491 9.463861 4.995813 8.072152 40 H 7.124646 6.526197 7.563953 2.752170 5.623868 41 H 3.367027 5.154298 4.127898 3.169633 4.522691 42 H 3.386796 7.794963 4.662482 6.930414 6.063090 43 H 2.135609 7.882724 3.961470 6.556478 4.572275 44 H 2.821846 5.161074 2.695784 3.633811 2.562423 45 H 4.113921 4.605661 3.796522 2.540030 3.070384 46 H 4.258867 7.390173 6.180685 2.647566 3.061409 47 H 4.432537 8.586670 6.758161 3.888628 2.512408 48 H 3.076583 7.833232 5.640925 3.742618 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726895 2.457345 0.000000 39 H 6.291903 4.957373 4.303532 0.000000 40 H 4.747525 4.298135 4.956571 2.472080 0.000000 41 H 8.219123 8.789853 10.064654 7.332313 5.455029 42 H 11.095159 12.212057 13.878549 11.571062 9.507480 43 H 9.719618 11.124158 13.085628 11.528953 9.238501 44 H 5.985636 7.000146 8.945284 8.242322 6.075970 45 H 4.836514 5.447488 7.241170 6.598930 4.561451 46 H 5.816586 6.899045 8.475653 6.380716 4.040640 47 H 5.392996 7.007426 8.908441 7.556100 5.157896 48 H 6.714278 8.125812 9.936725 8.085700 5.700179 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518451 0.000000 44 H 4.475937 5.984952 4.539059 0.000000 45 H 4.538474 7.176861 6.087648 1.771929 0.000000 46 H 3.518068 6.435839 6.082550 4.762076 4.411497 47 H 4.911891 6.909224 6.005708 4.906656 4.853119 48 H 3.563970 5.171979 4.573519 4.424020 4.756345 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318994 0.0729724 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4738773831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4314210046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000010 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2357 1318. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000618 0.000002672 0.000001232 2 9 0.000000543 0.000002337 0.000001375 3 9 -0.000001557 -0.000000245 -0.000000493 4 8 -0.000000695 -0.000000796 0.000000351 5 7 0.000000536 -0.000000841 -0.000000048 6 7 -0.000000352 -0.000002290 -0.000001049 7 7 0.000003381 -0.000001127 -0.000000523 8 7 -0.000000567 -0.000000173 0.000001219 9 7 0.000000769 -0.000003298 -0.000001231 10 6 0.000002195 -0.000000006 -0.000001629 11 6 0.000002549 -0.000001414 0.000001303 12 6 0.000000273 0.000000391 0.000001585 13 6 -0.000001027 0.000001825 -0.000000805 14 6 -0.000000598 0.000001217 0.000000997 15 6 -0.000001579 0.000002800 -0.000000021 16 6 -0.000000311 0.000000928 0.000001222 17 6 -0.000000305 0.000000772 0.000000650 18 6 0.000001013 0.000000643 -0.000000211 19 6 -0.000001840 -0.000002689 -0.000003388 20 6 0.000000058 -0.000000129 -0.000000644 21 6 -0.000000675 -0.000000229 0.000000872 22 6 -0.000001024 -0.000000234 0.000000669 23 6 0.000002148 -0.000002190 0.000001513 24 6 -0.000000359 -0.000001281 -0.000003813 25 6 0.000000355 -0.000001338 -0.000001554 26 6 -0.000001176 -0.000000706 0.000000236 27 6 -0.000000717 -0.000000151 -0.000000473 28 6 -0.000001282 0.000000010 -0.000000826 29 6 -0.000000730 0.000000662 -0.000000027 30 6 0.000000141 0.000001387 0.000000460 31 6 0.000000532 0.000000178 0.000001036 32 1 0.000002137 -0.000002266 -0.000001177 33 1 0.000001758 0.000000052 0.000000378 34 1 -0.000000271 -0.000000335 -0.000000985 35 1 0.000000022 0.000001842 0.000000868 36 1 0.000000234 0.000001465 0.000001028 37 1 0.000001477 -0.000000001 0.000000324 38 1 0.000000619 -0.000001007 -0.000000138 39 1 -0.000000647 -0.000002374 -0.000002150 40 1 -0.000000889 -0.000001164 -0.000000099 41 1 -0.000000881 -0.000000573 -0.000000659 42 1 -0.000001172 0.000000862 0.000000634 43 1 -0.000000155 0.000002257 0.000001017 44 1 0.000002758 0.000000490 0.000001308 45 1 0.000001210 0.000000147 0.000000269 46 1 -0.000001573 0.000000467 0.000000370 47 1 -0.000001751 0.000002198 0.000000818 48 1 -0.000001959 0.000001257 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003813 RMS 0.000001303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002710 RMS 0.000000488 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 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= 8.05D-11 DEPred=-7.13D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00214 0.00318 0.00397 0.00515 0.00738 Eigenvalues --- 0.00779 0.00981 0.01267 0.01352 0.01538 Eigenvalues --- 0.01678 0.01704 0.01774 0.01877 0.01951 Eigenvalues --- 0.02050 0.02055 0.02084 0.02129 0.02167 Eigenvalues --- 0.02185 0.02222 0.02243 0.02301 0.02404 Eigenvalues --- 0.02504 0.02524 0.02654 0.02754 0.02930 Eigenvalues --- 0.03060 0.03382 0.03980 0.04409 0.04643 Eigenvalues --- 0.04915 0.05114 0.05189 0.05394 0.05457 Eigenvalues --- 0.05592 0.05949 0.06386 0.06730 0.07435 Eigenvalues --- 0.07970 0.08423 0.08523 0.09548 0.10907 Eigenvalues --- 0.11423 0.12607 0.13172 0.13438 0.13739 Eigenvalues --- 0.14040 0.14512 0.14646 0.14893 0.15271 Eigenvalues --- 0.15610 0.15728 0.15868 0.16105 0.16713 Eigenvalues --- 0.17616 0.18215 0.19065 0.19148 0.20016 Eigenvalues --- 0.20559 0.20995 0.21201 0.21827 0.22044 Eigenvalues --- 0.22202 0.22501 0.22841 0.23002 0.23393 Eigenvalues --- 0.23554 0.24125 0.25416 0.25661 0.27356 Eigenvalues --- 0.27485 0.28689 0.28923 0.29675 0.30125 Eigenvalues --- 0.30593 0.32259 0.32639 0.33279 0.33645 Eigenvalues --- 0.33760 0.34310 0.34414 0.34753 0.34857 Eigenvalues --- 0.35146 0.35354 0.35535 0.35616 0.35656 Eigenvalues --- 0.35723 0.36040 0.36205 0.36315 0.36704 Eigenvalues --- 0.37474 0.37523 0.38371 0.39877 0.40503 Eigenvalues --- 0.41900 0.42785 0.42882 0.43040 0.43900 Eigenvalues --- 0.44236 0.45082 0.45702 0.46930 0.47354 Eigenvalues --- 0.47964 0.48342 0.48881 0.49766 0.49907 Eigenvalues --- 0.51365 0.51435 0.52223 0.52412 0.58651 Eigenvalues --- 0.59713 0.63979 1.24540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-1.24150826D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10019 0.23234 0.27896 0.16450 0.22401 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00001 0.00000 0.00001 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90057 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90810 0.00000 0.00001 0.00000 0.00001 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 -0.00001 0.00000 -0.00001 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 -0.00001 3.12760 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26509 0.00000 0.00001 0.00000 0.00001 1.26510 D6 -0.84830 0.00000 0.00001 0.00000 0.00001 -0.84829 D7 -2.94937 0.00000 0.00001 0.00000 0.00001 -2.94936 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06782 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13792 0.00000 0.00002 0.00000 0.00002 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00597 0.00000 0.00001 0.00000 0.00002 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D94 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00322 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 0.00001 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10970 0.00000 0.00002 0.00000 0.00002 -3.10968 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D105 -0.02209 0.00000 -0.00001 0.00000 -0.00001 -0.02210 D106 3.10878 0.00000 -0.00002 0.00000 -0.00002 3.10876 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13736 0.00000 0.00001 0.00000 0.00001 -3.13735 D113 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 -0.00001 0.00000 -0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.706468D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927825 6.677449 2 9 0 -2.006634 10.812460 2.835605 3 9 0 2.412494 9.468886 0.000276 4 8 0 1.072982 8.393384 4.471677 5 7 0 1.117148 11.170033 5.084237 6 7 0 2.152187 10.906906 5.913905 7 7 0 2.698870 12.551795 4.461772 8 7 0 -0.511456 7.358173 6.486298 9 7 0 3.789882 4.281626 11.978334 10 6 0 3.071508 11.760047 5.502133 11 6 0 1.463222 12.146005 4.227236 12 6 0 -0.104857 10.396218 5.145462 13 6 0 -0.064435 9.169047 4.193654 14 6 0 -1.365229 8.319593 4.372327 15 6 0 -1.373940 7.104417 3.433665 16 6 0 -1.499475 7.859418 5.800512 17 6 0 -2.209294 7.235667 8.040661 18 6 0 -0.891000 7.007037 7.765395 19 6 0 2.997856 4.743975 11.268248 20 6 0 0.109622 6.428807 8.681398 21 6 0 -0.108418 6.398256 10.064239 22 6 0 0.832819 5.843363 10.916329 23 6 0 2.017474 5.315912 10.389508 24 6 0 2.251207 5.348653 9.010404 25 6 0 1.300500 5.902375 8.167273 26 6 0 0.062698 9.652300 2.751558 27 6 0 1.188238 9.325193 1.997432 28 6 0 1.313642 9.799304 0.701840 29 6 0 0.353458 10.599930 0.105924 30 6 0 -0.775098 10.932408 0.846880 31 6 0 -0.898902 10.457705 2.141352 32 1 0 4.042823 11.817479 5.972737 33 1 0 0.793214 12.525519 3.469288 34 1 0 0.904144 7.946038 5.320580 35 1 0 -2.219756 8.957271 4.136014 36 1 0 -2.757822 7.022067 8.945879 37 1 0 -1.011571 6.825363 10.485907 38 1 0 0.658238 5.825191 11.985883 39 1 0 3.169874 4.940114 8.605234 40 1 0 1.475273 5.924015 7.098111 41 1 0 1.961431 8.705061 2.430493 42 1 0 0.486029 10.953369 -0.909331 43 1 0 -1.558326 11.555722 0.432448 44 1 0 -0.946308 11.045126 4.900988 45 1 0 -0.210038 10.061570 6.177802 46 1 0 -0.494893 6.482315 3.614800 47 1 0 -2.270658 6.503228 3.600046 48 1 0 -1.365165 7.426845 2.390098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904452 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649057 4.244137 4.790034 0.000000 5 N 5.472010 3.865517 5.515295 2.843758 0.000000 6 N 5.994168 5.175002 6.091525 3.092329 1.352365 7 N 7.660731 5.273659 5.430588 4.464974 2.190564 8 N 2.553176 5.243588 7.421124 2.764200 4.375889 9 N 9.348826 12.642819 13.125499 8.979866 10.105554 10 C 7.269428 5.813417 5.996178 4.048502 2.083813 11 C 6.607101 3.969242 5.092669 3.780767 1.344149 12 C 4.096445 3.020837 5.802581 2.419222 1.447699 13 C 4.035578 2.883963 4.879498 1.404517 2.488618 14 C 2.848938 2.997883 5.891256 2.441350 3.846300 15 C 3.717691 3.808879 5.631692 2.954036 5.045704 16 C 1.733227 4.215251 7.178902 2.944224 4.280180 17 C 1.717993 6.318792 9.539181 4.985107 5.940109 18 C 2.539595 6.326825 8.790384 4.077715 5.343389 19 C 8.191565 11.531735 12.232523 7.950893 9.114454 20 C 3.986055 7.607119 9.481940 4.744405 6.036051 21 C 4.704283 8.679952 10.819756 6.054171 7.005161 22 C 6.078599 9.902147 11.610340 6.934971 7.903642 23 C 6.760586 10.171870 11.195507 6.736737 7.951555 24 C 6.292509 9.279577 9.908822 5.590943 7.112619 25 C 4.975488 7.966979 8.980889 4.462546 6.106304 26 C 5.265285 2.373851 3.622808 2.358888 2.976032 27 C 6.429407 3.622389 2.346930 2.646402 3.596783 28 C 7.599790 4.074760 1.344933 4.030658 4.595967 29 C 7.843681 3.614742 2.351606 4.944326 5.068711 30 C 6.924001 2.342241 3.608238 4.795956 4.646746 31 C 5.600124 1.354588 4.065380 3.685128 3.637642 32 H 8.070174 6.888221 6.621492 4.774679 3.125411 33 H 6.765050 3.342944 4.898889 4.261173 2.133152 34 H 4.126564 4.781642 5.735836 0.974299 3.239656 35 H 2.848935 2.275568 6.230876 3.357493 4.114653 36 H 2.453863 7.229579 10.618046 6.047648 6.865369 37 H 4.432326 8.684136 11.342878 6.555532 7.251596 38 H 6.777278 10.756486 12.649454 7.951787 8.741319 39 H 7.114970 9.724675 9.753394 5.779993 7.444662 40 H 4.914972 7.361353 7.988977 3.627364 5.630688 41 H 6.571630 4.511184 2.587053 2.247870 3.719039 42 H 8.877851 4.500863 2.596602 5.987762 6.030598 43 H 7.363406 2.555109 4.506558 5.765374 5.380154 44 H 4.130617 2.333288 6.146793 3.360591 2.075339 45 H 3.542166 3.868058 6.737268 2.709215 2.045972 46 H 4.208260 4.652167 5.517000 2.616229 5.170360 47 H 3.467211 4.384468 6.609492 3.938573 5.954756 48 H 4.613236 3.474528 4.914457 3.348392 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473939 6.432620 0.000000 9 N 9.129823 11.228744 7.624244 0.000000 10 C 1.320060 1.359439 5.760443 9.918872 0.000000 11 C 2.203381 1.321551 5.650314 11.284561 2.088278 12 C 2.438350 3.602058 3.345577 9.962197 3.475131 13 C 3.300429 4.376154 2.955556 9.967140 4.273118 14 C 4.630644 5.868257 2.474295 10.036518 5.726938 15 C 5.748398 6.878859 3.182270 10.375190 6.761320 16 C 4.757592 6.437137 1.302970 8.885008 6.016463 17 C 6.084702 8.072158 2.305148 7.760266 7.402770 18 C 5.281854 7.385488 1.379651 6.862024 6.589001 19 C 8.207671 10.362411 6.482001 1.159868 9.081783 20 C 5.646633 7.874035 2.463316 5.387437 6.877690 21 C 6.531732 8.782627 3.726330 4.831213 7.724865 22 C 7.239091 9.494551 4.871026 3.508718 8.326608 23 C 7.162987 9.378718 5.079504 2.595292 8.156243 24 C 6.363355 8.530868 4.247539 3.509227 7.354375 25 C 5.554131 7.739571 2.868485 4.831980 6.674711 26 C 3.992548 4.275664 4.420515 11.307936 4.589248 27 C 4.332410 4.331967 5.187297 11.481486 4.664563 28 C 5.394031 4.861291 6.538353 12.795931 5.475164 29 C 6.087882 5.318284 7.208761 13.881069 6.152457 30 C 5.851870 5.268616 6.681893 13.747043 6.095305 31 C 4.872688 4.765871 5.351241 12.525768 5.362378 32 H 2.099312 2.151382 6.394576 9.639515 1.080842 33 H 3.231543 2.148777 6.124213 12.220706 3.147861 34 H 3.267474 5.017129 1.925723 8.129028 4.390568 35 H 5.106452 6.100787 3.316510 10.930662 6.141604 36 H 6.956509 8.969983 3.347934 7.718693 8.263711 37 H 6.897213 9.102175 4.065817 5.634881 8.115457 38 H 8.057582 10.296777 5.827834 3.491395 9.115120 39 H 6.624314 8.679159 4.887646 3.492251 7.493357 40 H 5.166213 7.237053 2.525512 5.645479 6.257346 41 H 4.125369 4.412173 4.937493 10.680416 4.472156 42 H 7.023873 6.024980 8.283462 14.883531 6.960050 43 H 6.650958 5.945699 7.440730 14.656851 6.868684 44 H 3.262786 3.968663 4.036821 10.874982 4.124964 45 H 2.522765 4.196156 2.737586 9.113357 3.756315 46 H 5.645345 6.910576 3.002150 9.651478 6.643470 47 H 6.656417 7.875528 3.486571 10.576453 7.732453 48 H 6.074521 6.861000 4.184781 11.331424 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553552 0.000000 14 C 4.760527 2.549245 1.563829 0.000000 15 C 5.839250 3.921323 2.560289 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220872 4.774926 4.810181 3.917144 4.683957 18 C 6.668577 4.355298 4.256151 3.668870 4.359655 19 C 10.330585 8.891748 8.888687 8.909281 9.277121 20 C 7.372798 5.318760 5.261089 4.931365 5.495099 21 C 8.341299 6.338618 6.491762 6.137505 6.787099 22 C 9.212202 7.410171 7.553780 7.333969 7.902550 23 C 9.215799 7.603540 7.587463 7.528031 7.942556 24 C 8.348868 6.779877 6.569527 6.589147 6.879274 25 C 7.384665 5.594729 5.322014 5.229787 5.568175 26 C 3.218331 2.512422 1.526217 2.538105 3.003482 27 C 3.606192 3.567812 2.533173 3.629264 3.682304 28 C 4.237664 4.702576 3.806453 4.778951 4.684910 29 C 4.539508 5.064434 4.351045 5.133811 5.126048 30 C 4.231986 4.383438 3.849075 4.427621 4.658710 31 C 3.575039 3.107888 2.562991 3.125098 3.624952 32 H 3.131939 4.461795 5.200855 6.636531 7.615849 33 H 1.080476 2.854823 3.539233 4.812917 5.838336 34 H 4.375807 2.655585 1.924540 2.487726 3.075457 35 H 4.872440 2.749973 2.166467 1.092105 2.154476 36 H 8.144786 5.732913 5.869199 4.953813 5.683873 37 H 8.579323 6.487949 6.781030 6.303464 7.067057 38 H 10.039785 8.262443 8.510138 8.263334 8.882938 39 H 8.602580 7.243131 6.914236 7.064385 7.216341 40 H 6.852388 5.129352 4.619177 4.608378 4.789522 41 H 3.913642 3.807967 2.725464 3.871172 3.833159 42 H 5.362985 6.109017 5.433901 6.185454 6.093893 43 H 4.886574 5.066510 4.698362 5.102202 5.371724 44 H 2.733443 1.090362 2.190364 2.807758 4.226711 45 H 3.308984 1.090311 2.180513 2.762008 4.198774 46 H 6.023842 4.220627 2.781886 2.169544 1.092036 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800458 4.242356 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613642 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420883 23 C 6.316426 5.202702 4.266744 1.435425 2.792145 24 C 5.538498 4.939361 3.764804 2.453768 2.421024 25 C 4.155892 3.756641 2.486857 3.720075 1.399873 26 C 3.866643 6.243130 5.748522 10.258695 6.749527 27 C 4.882184 7.240854 6.554882 10.498110 7.363958 28 C 6.137853 8.534729 7.908919 11.833930 8.745471 29 C 6.585749 8.991441 8.551318 12.879539 9.539207 30 C 5.874220 8.214213 7.955363 12.693966 9.079913 31 C 4.527830 6.848395 6.598260 11.451274 7.747345 32 H 6.812707 8.022361 7.120153 8.897688 7.200326 33 H 5.697678 7.608879 7.193522 11.235509 8.050049 34 H 2.452595 4.194874 3.175120 7.071888 3.772050 35 H 2.120056 4.267353 4.329135 9.790000 5.699092 36 H 3.489688 1.079781 2.208798 6.611424 2.940092 37 H 4.822888 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077101 4.648593 2.675414 3.403667 39 H 6.179937 5.875691 4.633378 2.675762 3.403989 40 H 3.778713 4.023041 2.686531 4.593561 2.150957 41 H 4.904081 7.143392 6.283377 9.740138 6.905385 42 H 7.650932 10.059246 9.629154 13.898175 10.611100 43 H 6.517841 8.773343 8.654939 13.585774 9.854568 44 H 3.356169 5.095552 4.951166 9.787897 6.059447 45 H 2.579626 3.931029 3.509178 8.029947 4.423477 46 H 2.771811 4.805722 4.202341 8.590483 5.102816 47 H 2.697411 4.501033 4.416719 9.468555 5.611722 48 H 3.440360 5.716464 5.412475 10.249649 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005834 9.042376 8.997983 7.904689 6.702541 27 C 8.678805 9.581033 9.337501 8.131701 7.056573 28 C 10.062002 10.964326 10.697995 9.472041 8.421337 29 C 10.818291 11.820303 11.680834 10.510334 9.378126 30 C 10.293818 11.396384 11.419511 10.343112 9.121265 31 C 8.937345 10.064355 10.147678 9.121923 7.867664 32 H 7.958716 8.392454 8.116666 7.367701 6.879301 33 H 9.047081 10.005558 10.068103 9.183524 8.135996 34 H 5.091484 5.978189 5.818170 4.709118 3.526659 35 H 6.793390 8.061470 8.385690 7.534674 6.162438 36 H 2.942653 4.262008 5.272427 5.281557 4.281345 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238914 9.026212 8.650745 7.392204 6.418919 42 H 11.896287 12.887151 12.719670 11.529520 10.419244 43 H 11.021483 12.176222 12.282696 11.252626 9.998037 44 H 6.996757 8.149107 8.469460 7.717590 6.493431 45 H 5.341777 6.429188 6.724697 6.024363 4.851662 46 H 6.461555 7.448719 7.319096 6.159449 4.927959 47 H 6.817044 7.974647 8.117549 7.145088 5.828701 48 H 7.844096 8.946237 8.938056 7.824671 6.542593 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559262 5.492103 6.269276 7.036571 7.090143 33 H 3.050274 3.544642 3.919421 3.900447 3.445958 34 H 3.196753 3.609167 4.993500 5.876991 5.634913 35 H 2.758510 4.040213 4.998747 5.055827 4.099586 36 H 7.296784 8.316050 9.604897 10.031249 9.209546 37 H 8.304563 9.118252 10.487083 11.129002 10.480199 38 H 10.013700 10.597173 11.981350 12.807202 12.337564 39 H 8.131713 8.174280 9.461552 10.592638 10.567045 40 H 5.898135 6.137372 7.480392 8.486066 8.320219 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752836 3.993131 4.928721 4.988009 4.059287 45 H 3.461362 4.469107 5.690039 6.121687 5.431056 46 H 3.332401 3.678419 4.770592 5.476007 5.248163 47 H 4.010129 4.742976 5.666650 5.989811 5.425335 48 H 2.668725 3.205898 3.956613 4.270782 3.875393 31 32 33 34 35 31 C 0.000000 32 H 6.399152 0.000000 33 H 2.983710 4.162756 0.000000 34 H 4.434742 5.026397 4.940772 0.000000 35 H 2.823940 7.125604 4.717510 3.490636 0.000000 36 H 7.846068 8.836533 8.537616 5.235123 5.212420 37 H 9.101550 8.416461 9.218566 5.621964 6.806312 38 H 10.990890 9.138974 10.837205 6.998909 8.928225 39 H 9.422342 7.415539 9.463869 4.995805 8.072149 40 H 7.124641 6.526231 7.563955 2.752160 5.623868 41 H 3.367027 5.154302 4.127919 3.169633 4.522691 42 H 3.386795 7.794891 4.662437 6.930414 6.063101 43 H 2.135611 7.882651 3.961394 6.556478 4.572291 44 H 2.821862 5.161066 2.695787 3.633810 2.562419 45 H 4.113926 4.605659 3.796526 2.540021 3.070396 46 H 4.258873 7.390176 6.180672 2.647541 3.061409 47 H 4.432538 8.586674 6.758136 3.888613 2.512406 48 H 3.076587 7.833218 5.640897 3.742599 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747531 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789863 10.064663 7.332298 5.455018 42 H 11.095173 12.212071 13.878559 11.571050 9.507478 43 H 9.719636 11.124176 13.085641 11.528945 9.238502 44 H 5.985626 7.000141 8.945279 8.242302 6.075950 45 H 4.836530 5.447500 7.241175 6.598904 4.561425 46 H 5.816578 6.899040 8.475645 6.380700 4.040633 47 H 5.393000 7.007436 8.908447 7.556098 5.157901 48 H 6.714283 8.125819 9.936727 8.085686 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475957 5.984966 4.539067 0.000000 45 H 4.538471 7.176856 6.087649 1.771928 0.000000 46 H 3.518055 6.435859 6.082574 4.762068 4.411483 47 H 4.911873 6.909237 6.005730 4.906648 4.853120 48 H 3.563946 5.171994 4.573547 4.424021 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729721 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733081066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308516696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000019 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1157. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 0.000001917 0.000001217 2 9 0.000000379 0.000001777 0.000001248 3 9 -0.000001618 -0.000000568 -0.000000684 4 8 -0.000000483 -0.000000364 -0.000000296 5 7 0.000001481 -0.000000490 0.000000082 6 7 0.000001805 -0.000001179 -0.000000428 7 7 0.000002206 -0.000001292 -0.000000353 8 7 -0.000000237 0.000000349 0.000000176 9 7 0.000000017 -0.000003065 -0.000001810 10 6 0.000002040 -0.000001878 -0.000000643 11 6 0.000001830 -0.000000485 0.000000003 12 6 0.000000874 0.000000279 0.000000457 13 6 0.000000043 0.000000391 0.000000305 14 6 -0.000000561 0.000001241 0.000000660 15 6 -0.000001737 0.000001345 0.000000516 16 6 -0.000000414 0.000001130 0.000000591 17 6 0.000000214 0.000001287 0.000000873 18 6 -0.000000122 0.000000436 0.000000321 19 6 -0.000000249 -0.000002415 -0.000001840 20 6 -0.000000027 -0.000000267 -0.000000243 21 6 0.000000481 -0.000000303 -0.000000153 22 6 0.000000653 -0.000001126 -0.000000545 23 6 -0.000000123 -0.000001791 -0.000001122 24 6 -0.000000585 -0.000001810 -0.000001032 25 6 -0.000000625 -0.000000950 -0.000000745 26 6 -0.000000269 0.000000566 0.000000365 27 6 -0.000000784 -0.000000012 -0.000000325 28 6 -0.000001122 0.000000091 -0.000000178 29 6 -0.000000830 0.000000682 0.000000290 30 6 -0.000000236 0.000001297 0.000000619 31 6 -0.000000224 0.000001403 0.000000832 32 1 0.000002293 -0.000002386 -0.000001004 33 1 0.000001733 -0.000000014 0.000000363 34 1 -0.000000418 -0.000000296 -0.000000338 35 1 -0.000000273 0.000001840 0.000001084 36 1 0.000000476 0.000001510 0.000001017 37 1 0.000000937 0.000000179 0.000000297 38 1 0.000000911 -0.000001090 -0.000000528 39 1 -0.000001048 -0.000002277 -0.000001640 40 1 -0.000001013 -0.000000979 -0.000000848 41 1 -0.000001073 -0.000000590 -0.000000604 42 1 -0.000001055 0.000000732 0.000000290 43 1 -0.000000120 0.000001837 0.000001156 44 1 0.000001426 0.000000889 0.000000849 45 1 0.000001271 0.000000272 0.000000406 46 1 -0.000002029 0.000000785 0.000000030 47 1 -0.000002038 0.000001882 0.000000766 48 1 -0.000001947 0.000001507 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003065 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000296 RMS 0.000000074 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 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= -4.82D-11 DEPred=-1.71D-10 R= 2.82D-01 Trust test= 2.82D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00253 0.00339 0.00533 0.00571 Eigenvalues --- 0.00822 0.00960 0.01102 0.01490 0.01530 Eigenvalues --- 0.01722 0.01748 0.01768 0.01836 0.01937 Eigenvalues --- 0.02047 0.02068 0.02116 0.02126 0.02168 Eigenvalues --- 0.02207 0.02223 0.02263 0.02352 0.02432 Eigenvalues --- 0.02544 0.02613 0.02672 0.02851 0.02982 Eigenvalues --- 0.03205 0.03691 0.03953 0.04454 0.04795 Eigenvalues --- 0.04978 0.05099 0.05312 0.05488 0.05642 Eigenvalues --- 0.06232 0.06439 0.06670 0.07330 0.07696 Eigenvalues --- 0.08061 0.08465 0.09074 0.10305 0.11273 Eigenvalues --- 0.11545 0.12916 0.13166 0.13481 0.13796 Eigenvalues --- 0.13879 0.14305 0.14627 0.15004 0.15204 Eigenvalues --- 0.15596 0.15771 0.15955 0.16263 0.16786 Eigenvalues --- 0.17829 0.18211 0.19378 0.19509 0.20545 Eigenvalues --- 0.21058 0.21208 0.21405 0.21598 0.22189 Eigenvalues --- 0.22256 0.22510 0.23012 0.23215 0.23681 Eigenvalues --- 0.24021 0.25077 0.25424 0.26708 0.27052 Eigenvalues --- 0.28233 0.28919 0.29176 0.30217 0.30702 Eigenvalues --- 0.31739 0.32186 0.32945 0.33171 0.33340 Eigenvalues --- 0.33926 0.34327 0.34567 0.34778 0.35064 Eigenvalues --- 0.35152 0.35315 0.35451 0.35619 0.35638 Eigenvalues --- 0.35771 0.36098 0.36299 0.36511 0.37369 Eigenvalues --- 0.37594 0.37758 0.38574 0.39485 0.39682 Eigenvalues --- 0.41864 0.42565 0.43191 0.44272 0.44797 Eigenvalues --- 0.44973 0.45112 0.45841 0.47519 0.47971 Eigenvalues --- 0.48373 0.48681 0.49551 0.50672 0.50944 Eigenvalues --- 0.51474 0.53209 0.53456 0.54600 0.58265 Eigenvalues --- 0.61458 0.67132 1.25848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-4.28944357D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87967 0.11757 0.13361 -0.07686 -0.05399 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.110968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927824 6.677449 2 9 0 -2.006633 10.812460 2.835600 3 9 0 2.412495 9.468876 0.000274 4 8 0 1.072991 8.393400 4.471685 5 7 0 1.117140 11.170049 5.084238 6 7 0 2.152182 10.906924 5.913905 7 7 0 2.698857 12.551814 4.461770 8 7 0 -0.511449 7.358184 6.486304 9 7 0 3.789865 4.281583 11.978330 10 6 0 3.071499 11.760066 5.502128 11 6 0 1.463208 12.146024 4.227239 12 6 0 -0.104860 10.396229 5.145463 13 6 0 -0.064430 9.169056 4.193657 14 6 0 -1.365220 8.319597 4.372329 15 6 0 -1.373926 7.104421 3.433667 16 6 0 -1.499469 7.859421 5.800514 17 6 0 -2.209289 7.235670 8.040663 18 6 0 -0.890994 7.007045 7.765399 19 6 0 2.997845 4.743943 11.268245 20 6 0 0.109626 6.428810 8.681402 21 6 0 -0.108407 6.398270 10.064243 22 6 0 0.832825 5.843366 10.916332 23 6 0 2.017469 5.315892 10.389507 24 6 0 2.251194 5.348624 9.010402 25 6 0 1.300492 5.902357 8.167273 26 6 0 0.062702 9.652306 2.751559 27 6 0 1.188243 9.325198 1.997435 28 6 0 1.313642 9.799296 0.701838 29 6 0 0.353453 10.599910 0.105915 30 6 0 -0.775103 10.932392 0.846871 31 6 0 -0.898902 10.457702 2.141348 32 1 0 4.042816 11.817499 5.972730 33 1 0 0.793198 12.525538 3.469292 34 1 0 0.904152 7.946053 5.320587 35 1 0 -2.219748 8.957273 4.136015 36 1 0 -2.757819 7.022063 8.945878 37 1 0 -1.011551 6.825394 10.485915 38 1 0 0.658250 5.825202 11.985886 39 1 0 3.169852 4.940068 8.605230 40 1 0 1.475260 5.923989 7.098110 41 1 0 1.961440 8.705074 2.430501 42 1 0 0.486020 10.953337 -0.909345 43 1 0 -1.558335 11.555698 0.432434 44 1 0 -0.946315 11.045131 4.900987 45 1 0 -0.210043 10.061582 6.177804 46 1 0 -0.494877 6.482322 3.614802 47 1 0 -2.270642 6.503228 3.600047 48 1 0 -1.365152 7.426849 2.390101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904455 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649059 4.244138 4.790034 0.000000 5 N 5.472010 3.865515 5.515308 2.843756 0.000000 6 N 5.994168 5.174999 6.091532 3.092321 1.352365 7 N 7.660730 5.273653 5.430604 4.464968 2.190564 8 N 2.553175 5.243590 7.421122 2.764203 4.375889 9 N 9.348824 12.642833 13.125508 8.979875 10.105588 10 C 7.269428 5.813412 5.996185 4.048492 2.083812 11 C 6.607100 3.969238 5.092691 3.780768 1.344150 12 C 4.096445 3.020837 5.802588 2.419222 1.447699 13 C 4.035580 2.883964 4.879499 1.404517 2.488617 14 C 2.848939 2.997884 5.891251 2.441351 3.846297 15 C 3.717692 3.808878 5.631680 2.954040 5.045704 16 C 1.733227 4.215254 7.178899 2.944227 4.280181 17 C 1.717993 6.318795 9.539179 4.985109 5.940111 18 C 2.539595 6.326827 8.790382 4.077717 5.343391 19 C 8.191563 11.531747 12.232530 7.950901 9.114484 20 C 3.986055 7.607124 9.481940 4.744408 6.036059 21 C 4.704285 8.679954 10.819752 6.054168 7.005161 22 C 6.078600 9.902153 11.610340 6.934971 7.903651 23 C 6.760586 10.171881 11.195511 6.736744 7.951579 24 C 6.292506 9.279589 9.908829 5.590955 7.112653 25 C 4.975484 7.966989 8.980895 4.462558 6.106332 26 C 5.265287 2.373851 3.622808 2.358889 2.976033 27 C 6.429407 3.622389 2.346931 2.646402 3.596788 28 C 7.599788 4.074760 1.344933 4.030658 4.595978 29 C 7.843677 3.614742 2.351606 4.944326 5.068726 30 C 6.923998 2.342241 3.608238 4.795957 4.646757 31 C 5.600124 1.354587 4.065381 3.685129 3.637646 32 H 8.070174 6.888216 6.621496 4.774667 3.125410 33 H 6.765049 3.342941 4.898917 4.261178 2.133153 34 H 4.126565 4.781644 5.735836 0.974300 3.239656 35 H 2.848937 2.275569 6.230871 3.357493 4.114648 36 H 2.453863 7.229583 10.618044 6.047650 6.865373 37 H 4.432332 8.684134 11.342872 6.555526 7.251583 38 H 6.777281 10.756490 12.649451 7.951784 8.741322 39 H 7.114965 9.724691 9.753407 5.780011 7.444707 40 H 4.914967 7.361366 7.988986 3.627385 5.630726 41 H 6.571630 4.511184 2.587054 2.247868 3.719040 42 H 8.877847 4.500864 2.596601 5.987762 6.030615 43 H 7.363403 2.555109 4.506559 5.765375 5.380165 44 H 4.130616 2.333288 6.146801 3.360591 2.075339 45 H 3.542167 3.868059 6.737275 2.709216 2.045971 46 H 4.208263 4.652167 5.516985 2.616234 5.170360 47 H 3.467211 4.384468 6.609478 3.938577 5.954755 48 H 4.613236 3.474526 4.914444 3.348396 5.237528 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473938 6.432620 0.000000 9 N 9.129863 11.228788 7.624245 0.000000 10 C 1.320059 1.359438 5.760442 9.918918 0.000000 11 C 2.203382 1.321551 5.650315 11.284599 2.088278 12 C 2.438350 3.602057 3.345577 9.962221 3.475129 13 C 3.300424 4.376150 2.955556 9.967151 4.273112 14 C 4.630640 5.868252 2.474294 10.036518 5.726933 15 C 5.748394 6.878855 3.182272 10.375182 6.761314 16 C 4.757592 6.437136 1.302970 8.885009 6.016462 17 C 6.084705 8.072159 2.305147 7.760264 7.402773 18 C 5.281856 7.385490 1.379651 6.862024 6.589003 19 C 8.207706 10.362448 6.482002 1.159868 9.081823 20 C 5.646643 7.874045 2.463315 5.387437 6.877700 21 C 6.531732 8.782627 3.726328 4.831213 7.724866 22 C 7.239102 9.494562 4.871025 3.508716 8.326620 23 C 7.163016 9.378748 5.079505 2.595292 8.156275 24 C 6.363395 8.530909 4.247540 3.509227 7.354419 25 C 5.554164 7.739603 2.868487 4.831981 6.674745 26 C 3.992545 4.275661 4.420516 11.307948 4.589242 27 C 4.332409 4.331968 5.187297 11.481496 4.664559 28 C 5.394037 4.861303 6.538352 12.795941 5.475169 29 C 6.087892 5.318301 7.208759 13.881081 6.152468 30 C 5.851878 5.268626 6.681892 13.747056 6.095311 31 C 4.872689 4.765872 5.351241 12.525782 5.362377 32 H 2.099311 2.151382 6.394574 9.639566 1.080842 33 H 3.231544 2.148776 6.124215 12.220741 3.147861 34 H 3.267469 5.017127 1.925724 8.129035 4.390563 35 H 5.106447 6.100780 3.316509 10.930664 6.141597 36 H 6.956515 8.969987 3.347933 7.718689 8.263718 37 H 6.897200 9.102160 4.065815 5.634880 8.115443 38 H 8.057586 10.296781 5.827832 3.491393 9.115125 39 H 6.624368 8.679215 4.887648 3.492252 7.493416 40 H 5.166256 7.237095 2.525516 5.645480 6.257391 41 H 4.125363 4.412170 4.937492 10.680423 4.472147 42 H 7.023887 6.025002 8.283459 14.883543 6.960065 43 H 6.650967 5.945710 7.440729 14.656865 6.868692 44 H 3.262788 3.968662 4.036820 10.875006 4.124965 45 H 2.522766 4.196155 2.737587 9.113383 3.756315 46 H 5.645342 6.910573 3.002155 9.651469 6.643465 47 H 6.656414 7.875524 3.486573 10.576439 7.732447 48 H 6.074516 6.860995 4.184783 11.331418 6.938686 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839251 3.921323 2.560290 1.535518 0.000000 16 C 5.443125 2.968066 2.521204 1.506485 2.487519 17 C 7.220873 4.774927 4.810182 3.917144 4.683958 18 C 6.668579 4.355300 4.256153 3.668870 4.359657 19 C 10.330618 8.891769 8.888697 8.909281 9.277113 20 C 7.372807 5.318766 5.261092 4.931364 5.495097 21 C 8.341298 6.338618 6.491761 6.137504 6.787100 22 C 9.212211 7.410178 7.553782 7.333968 7.902548 23 C 9.215826 7.603558 7.587472 7.528031 7.942550 24 C 8.348905 6.779901 6.569539 6.589147 6.879265 25 C 7.384695 5.594751 5.322025 5.229787 5.568168 26 C 3.218334 2.512424 1.526217 2.538104 3.003480 27 C 3.606202 3.567815 2.533173 3.629261 3.682299 28 C 4.237683 4.702583 3.806454 4.778946 4.684898 29 C 4.539531 5.064443 4.351046 5.133805 5.126033 30 C 4.232000 4.383445 3.849076 4.427617 4.658698 31 C 3.575044 3.107892 2.562992 3.125096 3.624946 32 H 3.131939 4.461793 5.200848 6.636525 7.615841 33 H 1.080476 2.854823 3.539237 4.812918 5.838339 34 H 4.375809 2.655585 1.924541 2.487726 3.075460 35 H 4.872435 2.749969 2.166465 1.092105 2.154476 36 H 8.144789 5.732917 5.869201 4.953814 5.683872 37 H 8.579309 6.487940 6.781024 6.303463 7.067062 38 H 10.039788 8.262446 8.510138 8.263334 8.882938 39 H 8.602630 7.243164 6.914253 7.064386 7.216329 40 H 6.852428 5.129380 4.619194 4.608378 4.789511 41 H 3.913648 3.807968 2.725463 3.871170 3.833158 42 H 5.363012 6.109027 5.433902 6.185448 6.093875 43 H 4.886589 5.066517 4.698363 5.102197 5.371711 44 H 2.733441 1.090362 2.190364 2.807757 4.226710 45 H 3.308983 1.090311 2.180515 2.762008 4.198775 46 H 6.023844 4.220628 2.781887 2.169545 1.092037 47 H 6.795304 4.715334 3.510895 2.171498 1.092344 48 H 5.800458 4.242355 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716927 3.034769 2.503544 3.719573 1.400258 22 C 5.972911 4.411626 3.775457 2.453546 2.420883 23 C 6.316427 5.202702 4.266744 1.435424 2.792145 24 C 5.538498 4.939358 3.764803 2.453768 2.421024 25 C 4.155891 3.756637 2.486856 3.720074 1.399873 26 C 3.866644 6.243131 5.748524 10.258704 6.749530 27 C 4.882183 7.240854 6.554882 10.498118 7.363959 28 C 6.137851 8.534728 7.908918 11.833938 8.745472 29 C 6.585746 8.991439 8.551317 12.879548 9.539208 30 C 5.874218 8.214212 7.955363 12.693977 9.079915 31 C 4.527830 6.848396 6.598261 11.451285 7.747349 32 H 6.812706 8.022364 7.120155 8.897732 7.200337 33 H 5.697680 7.608880 7.193524 11.235539 8.050058 34 H 2.452597 4.194875 3.175121 7.071894 3.772052 35 H 2.120056 4.267353 4.329134 9.790001 5.699092 36 H 3.489689 1.079781 2.208798 6.611421 2.940091 37 H 4.822888 2.753572 2.729237 4.584728 2.161153 38 H 6.859492 5.077104 4.648593 2.675413 3.403667 39 H 6.179937 5.875687 4.633378 2.675762 3.403989 40 H 3.778712 4.023036 2.686530 4.593560 2.150956 41 H 4.904080 7.143392 6.283376 9.740144 6.905386 42 H 7.650927 10.059244 9.629152 13.898184 10.611100 43 H 6.517838 8.773342 8.654939 13.585785 9.854569 44 H 3.356169 5.095553 4.951167 9.787918 6.059453 45 H 2.579628 3.931032 3.509181 8.029970 4.423486 46 H 2.771813 4.805724 4.202345 8.590474 5.102815 47 H 2.697411 4.501033 4.416720 9.468542 5.611718 48 H 3.440361 5.716465 5.412476 10.249642 6.538465 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386117 0.000000 26 C 8.005834 9.042379 8.997991 7.904701 6.702551 27 C 8.678802 9.581033 9.337507 8.131711 7.056582 28 C 10.062000 10.964327 10.698001 9.472050 8.421344 29 C 10.818289 11.820305 11.680841 10.510343 9.378133 30 C 10.293818 11.396387 11.419519 10.343122 9.121273 31 C 8.937346 10.064359 10.147688 9.121935 7.867673 32 H 7.958717 8.392467 8.116701 7.367748 6.879336 33 H 9.047081 10.005568 10.068128 9.183558 8.136024 34 H 5.091481 5.978188 5.818176 4.709129 3.526670 35 H 6.793390 8.061471 8.385692 7.534675 6.162438 36 H 2.942659 4.262011 5.272425 5.281551 4.281338 37 H 1.084394 2.133392 3.385683 3.873434 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142424 1.083569 41 H 8.238909 9.026210 8.650749 7.392213 6.418927 42 H 11.896286 12.887153 12.719677 11.529529 10.419249 43 H 11.021483 12.176226 12.282705 11.252636 9.998044 44 H 6.996758 8.149115 8.469477 7.717613 6.493450 45 H 5.341778 6.429197 6.724718 6.024390 4.851686 46 H 6.461557 7.448717 7.319089 6.159438 4.927951 47 H 6.817045 7.974643 8.117538 7.145072 5.828687 48 H 7.844096 8.946236 8.938051 7.824664 6.542588 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443025 2.785964 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559254 5.492096 6.269277 7.036579 7.090147 33 H 3.050283 3.544657 3.919447 3.900478 3.445979 34 H 3.196755 3.609168 4.993500 5.876991 5.634913 35 H 2.758508 4.040210 4.998742 5.055820 4.099580 36 H 7.296787 8.316051 9.604895 10.031248 9.209546 37 H 8.304559 9.118246 10.487077 11.128998 10.480195 38 H 10.013700 10.597171 11.981349 12.807203 12.337566 39 H 8.131730 8.174295 9.461566 10.592651 10.567059 40 H 5.898150 6.137385 7.480403 8.486075 8.320229 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162213 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752838 3.993134 4.928728 4.988019 4.059295 45 H 3.461365 4.469111 5.690045 6.121696 5.431063 46 H 3.332399 3.678412 4.770579 5.475991 5.248151 47 H 4.010127 4.742971 5.666637 5.989794 5.425321 48 H 2.668722 3.205892 3.956599 4.270763 3.875377 31 32 33 34 35 31 C 0.000000 32 H 6.399149 0.000000 33 H 2.983719 4.162756 0.000000 34 H 4.434743 5.026389 4.940777 0.000000 35 H 2.823937 7.125596 4.717507 3.490634 0.000000 36 H 7.846070 8.836540 8.537619 5.235124 5.212422 37 H 9.101547 8.416446 9.218554 5.621957 6.806311 38 H 10.990893 9.138980 10.837208 6.998906 8.928226 39 H 9.422358 7.415604 9.463915 4.995821 8.072150 40 H 7.124654 6.526277 7.563992 2.752180 5.623869 41 H 3.367027 5.154289 4.127931 3.169632 4.522688 42 H 3.386796 7.794904 4.662471 6.930415 6.063094 43 H 2.135610 7.882658 3.961414 6.556479 4.572285 44 H 2.821866 5.161067 2.695785 3.633810 2.562414 45 H 4.113930 4.605660 3.796525 2.540022 3.070394 46 H 4.258868 7.390169 6.180677 2.647545 3.061409 47 H 4.432533 8.586667 6.758138 3.888615 2.512407 48 H 3.076579 7.833209 5.640900 3.742601 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726907 2.457343 0.000000 39 H 6.291902 4.957375 4.303539 0.000000 40 H 4.747522 4.298137 4.956573 2.472075 0.000000 41 H 8.219128 8.789855 10.064658 7.332312 5.455032 42 H 11.095171 12.212067 13.878560 11.571063 9.507485 43 H 9.719636 11.124173 13.085644 11.528959 9.238511 44 H 5.985630 7.000132 8.945283 8.242332 6.075975 45 H 4.836535 5.447490 7.241179 6.598939 4.561457 46 H 5.816579 6.899046 8.475645 6.380686 4.040619 47 H 5.392999 7.007444 8.908446 7.556077 5.157881 48 H 6.714282 8.125822 9.936726 8.085677 5.700165 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518451 0.000000 44 H 4.475958 5.984978 4.539076 0.000000 45 H 4.538472 7.176866 6.087655 1.771927 0.000000 46 H 3.518052 6.435841 6.082562 4.762068 4.411487 47 H 4.911872 6.909217 6.005715 4.906646 4.853122 48 H 3.563945 5.171972 4.573530 4.424018 4.756343 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 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): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725143753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300579639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000004 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 6.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3664 3574. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001989 0.000001061 2 9 0.000000145 0.000001833 0.000001314 3 9 -0.000001786 -0.000000483 -0.000000528 4 8 -0.000001075 -0.000000768 0.000000396 5 7 0.000001120 0.000000113 0.000000068 6 7 0.000001426 -0.000001421 -0.000001049 7 7 0.000002170 -0.000000883 -0.000000411 8 7 0.000000028 -0.000000131 0.000000042 9 7 -0.000000017 -0.000003052 -0.000002003 10 6 0.000002472 -0.000001477 -0.000000312 11 6 0.000002394 -0.000001335 0.000000086 12 6 0.000000712 0.000000331 0.000000740 13 6 0.000000327 0.000000540 0.000000307 14 6 -0.000001013 0.000001190 0.000000511 15 6 -0.000001513 0.000001464 0.000000603 16 6 0.000000054 0.000001588 0.000000756 17 6 0.000000201 0.000001159 0.000001079 18 6 -0.000000226 0.000000504 -0.000000209 19 6 0.000000104 -0.000002659 -0.000001307 20 6 0.000000046 -0.000000522 0.000000005 21 6 0.000000404 -0.000000515 0.000000046 22 6 0.000000621 -0.000000928 -0.000000489 23 6 -0.000000595 -0.000001508 -0.000001246 24 6 -0.000000366 -0.000001709 -0.000001306 25 6 -0.000000509 -0.000000841 -0.000000904 26 6 -0.000000530 0.000000410 0.000000817 27 6 -0.000000965 -0.000000164 -0.000000398 28 6 -0.000000852 -0.000000085 -0.000000322 29 6 -0.000000851 0.000000889 0.000000506 30 6 -0.000000266 0.000001347 0.000000540 31 6 0.000000375 0.000001055 0.000000836 32 1 0.000002411 -0.000002340 -0.000001045 33 1 0.000001660 -0.000000097 0.000000483 34 1 -0.000000224 0.000000062 -0.000001061 35 1 -0.000000385 0.000001730 0.000001034 36 1 0.000000483 0.000001610 0.000001069 37 1 0.000000835 0.000000180 0.000000225 38 1 0.000000810 -0.000001196 -0.000000519 39 1 -0.000000946 -0.000002232 -0.000001739 40 1 -0.000000974 -0.000000922 -0.000000797 41 1 -0.000001098 -0.000000661 -0.000000737 42 1 -0.000001097 0.000000853 0.000000337 43 1 -0.000000028 0.000001934 0.000001112 44 1 0.000001519 0.000000931 0.000000833 45 1 0.000001252 0.000000086 0.000000176 46 1 -0.000002128 0.000000813 0.000000059 47 1 -0.000002079 0.000001846 0.000000793 48 1 -0.000001965 0.000001475 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000876 RMS 0.000000165 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 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= -4.37D-11 DEPred=-1.11D-11 R= 3.93D+00 Trust test= 3.93D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00409 0.00436 0.00574 0.00808 Eigenvalues --- 0.00971 0.01014 0.01362 0.01564 0.01636 Eigenvalues --- 0.01751 0.01793 0.01840 0.01917 0.02040 Eigenvalues --- 0.02076 0.02123 0.02139 0.02154 0.02193 Eigenvalues --- 0.02210 0.02255 0.02297 0.02400 0.02517 Eigenvalues --- 0.02562 0.02653 0.02709 0.02925 0.03093 Eigenvalues --- 0.03232 0.03604 0.04289 0.04515 0.04747 Eigenvalues --- 0.05092 0.05159 0.05393 0.05512 0.05618 Eigenvalues --- 0.05901 0.06202 0.06613 0.07202 0.07495 Eigenvalues --- 0.08288 0.08486 0.08621 0.10513 0.11284 Eigenvalues --- 0.11681 0.12659 0.13257 0.13383 0.13705 Eigenvalues --- 0.13929 0.14599 0.14811 0.15093 0.15267 Eigenvalues --- 0.15568 0.15740 0.15882 0.16326 0.16917 Eigenvalues --- 0.17736 0.18579 0.19119 0.19487 0.20184 Eigenvalues --- 0.20807 0.21025 0.21373 0.21905 0.22263 Eigenvalues --- 0.22454 0.22721 0.23045 0.23148 0.23799 Eigenvalues --- 0.23821 0.24344 0.25833 0.26608 0.27399 Eigenvalues --- 0.27809 0.28661 0.29334 0.29764 0.29898 Eigenvalues --- 0.31046 0.32622 0.32798 0.33045 0.33514 Eigenvalues --- 0.33799 0.34069 0.34372 0.34745 0.34981 Eigenvalues --- 0.35199 0.35247 0.35443 0.35575 0.35624 Eigenvalues --- 0.35810 0.36109 0.36227 0.36295 0.36859 Eigenvalues --- 0.37127 0.37873 0.38408 0.39714 0.40760 Eigenvalues --- 0.42142 0.42848 0.43246 0.44067 0.44334 Eigenvalues --- 0.44580 0.45002 0.45954 0.47338 0.47858 Eigenvalues --- 0.48524 0.48664 0.49067 0.50054 0.50281 Eigenvalues --- 0.51526 0.52150 0.52949 0.53005 0.58539 Eigenvalues --- 0.60274 0.63828 1.24329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-1.83434935D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16779 0.47047 0.08022 0.18682 0.09470 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.377412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927829 6.677450 2 9 0 -2.006636 10.812456 2.835602 3 9 0 2.412495 9.468885 0.000277 4 8 0 1.072983 8.393387 4.471679 5 7 0 1.117148 11.170035 5.084238 6 7 0 2.152185 10.906908 5.913909 7 7 0 2.698871 12.551797 4.461777 8 7 0 -0.511455 7.358173 6.486298 9 7 0 3.789882 4.281626 11.978333 10 6 0 3.071507 11.760049 5.502138 11 6 0 1.463224 12.146007 4.227239 12 6 0 -0.104858 10.396221 5.145462 13 6 0 -0.064434 9.169049 4.193655 14 6 0 -1.365229 8.319595 4.372327 15 6 0 -1.373940 7.104420 3.433665 16 6 0 -1.499474 7.859419 5.800512 17 6 0 -2.209292 7.235670 8.040662 18 6 0 -0.891000 7.007037 7.765394 19 6 0 2.997856 4.743973 11.268246 20 6 0 0.109623 6.428806 8.681397 21 6 0 -0.108417 6.398256 10.064238 22 6 0 0.832820 5.843362 10.916328 23 6 0 2.017474 5.315909 10.389506 24 6 0 2.251205 5.348648 9.010402 25 6 0 1.300499 5.902372 8.167271 26 6 0 0.062699 9.652302 2.751559 27 6 0 1.188240 9.325196 1.997433 28 6 0 1.313643 9.799303 0.701840 29 6 0 0.353456 10.599923 0.105921 30 6 0 -0.775101 10.932400 0.846876 31 6 0 -0.898903 10.457703 2.141350 32 1 0 4.042821 11.817481 5.972745 33 1 0 0.793217 12.525521 3.469289 34 1 0 0.904144 7.946041 5.320581 35 1 0 -2.219755 8.957274 4.136015 36 1 0 -2.757820 7.022071 8.945880 37 1 0 -1.011569 6.825364 10.485906 38 1 0 0.658239 5.825190 11.985881 39 1 0 3.169871 4.940108 8.605232 40 1 0 1.475271 5.924011 7.098109 41 1 0 1.961435 8.705067 2.430496 42 1 0 0.486025 10.953358 -0.909336 43 1 0 -1.558331 11.555711 0.432441 44 1 0 -0.946308 11.045129 4.900986 45 1 0 -0.210041 10.061573 6.177802 46 1 0 -0.494892 6.482319 3.614797 47 1 0 -2.270657 6.503228 3.600048 48 1 0 -1.365169 7.426848 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649056 4.244137 4.790034 0.000000 5 N 5.472008 3.865521 5.515297 2.843757 0.000000 6 N 5.994163 5.175006 6.091528 3.092328 1.352365 7 N 7.660728 5.273666 5.430594 4.464973 2.190564 8 N 2.553176 5.243588 7.421123 2.764200 4.375890 9 N 9.348825 12.642820 13.125498 8.979865 10.105554 10 C 7.269424 5.813423 5.996183 4.048501 2.083813 11 C 6.607099 3.969249 5.092673 3.780767 1.344149 12 C 4.096443 3.020839 5.802582 2.419222 1.447700 13 C 4.035577 2.883963 4.879498 1.404516 2.488618 14 C 2.848937 2.997880 5.891256 2.441350 3.846299 15 C 3.717692 3.808874 5.631691 2.954038 5.045705 16 C 1.733227 4.215250 7.178901 2.944224 4.280180 17 C 1.717993 6.318791 9.539180 4.985105 5.940107 18 C 2.539595 6.326824 8.790382 4.077714 5.343389 19 C 8.191564 11.531735 12.232521 7.950892 9.114455 20 C 3.986055 7.607120 9.481939 4.744404 6.036051 21 C 4.704283 8.679953 10.819754 6.054169 7.005161 22 C 6.078598 9.902148 11.610339 6.934970 7.903642 23 C 6.760586 10.171871 11.195506 6.736736 7.951556 24 C 6.292509 9.279578 9.908821 5.590944 7.112622 25 C 4.975487 7.966980 8.980888 4.462547 6.106307 26 C 5.265284 2.373851 3.622808 2.358888 2.976033 27 C 6.429407 3.622389 2.346930 2.646402 3.596784 28 C 7.599789 4.074760 1.344933 4.030658 4.595970 29 C 7.843679 3.614742 2.351606 4.944326 5.068717 30 C 6.923998 2.342242 3.608237 4.795956 4.646753 31 C 5.600122 1.354588 4.065380 3.685128 3.637646 32 H 8.070169 6.888227 6.621499 4.774679 3.125411 33 H 6.765049 3.342952 4.898892 4.261172 2.133151 34 H 4.126563 4.781642 5.735836 0.974299 3.239655 35 H 2.848935 2.275565 6.230877 3.357493 4.114652 36 H 2.453863 7.229578 10.618045 6.047646 6.865367 37 H 4.432326 8.684136 11.342876 6.555530 7.251594 38 H 6.777277 10.756486 12.649452 7.951785 8.741318 39 H 7.114969 9.724676 9.753394 5.779994 7.444666 40 H 4.914972 7.361354 7.988976 3.627366 5.630692 41 H 6.571630 4.511185 2.587052 2.247870 3.719037 42 H 8.877848 4.500863 2.596602 5.987762 6.030605 43 H 7.363403 2.555110 4.506558 5.765374 5.380163 44 H 4.130617 2.333291 6.146793 3.360591 2.075339 45 H 3.542163 3.868059 6.737269 2.709216 2.045972 46 H 4.208263 4.652162 5.516995 2.616230 5.170359 47 H 3.467210 4.384465 6.609492 3.938574 5.954757 48 H 4.613234 3.474521 4.914459 3.348396 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473939 6.432621 0.000000 9 N 9.129822 11.228742 7.624244 0.000000 10 C 1.320060 1.359439 5.760443 9.918870 0.000000 11 C 2.203381 1.321552 5.650315 11.284560 2.088278 12 C 2.438350 3.602059 3.345579 9.962198 3.475131 13 C 3.300428 4.376155 2.955556 9.967140 4.273118 14 C 4.630643 5.868257 2.474294 10.036518 5.726938 15 C 5.748398 6.878861 3.182269 10.375190 6.761321 16 C 4.757590 6.437136 1.302971 8.885008 6.016462 17 C 6.084698 8.072156 2.305148 7.760266 7.402766 18 C 5.281852 7.385487 1.379651 6.862024 6.588999 19 C 8.207670 10.362409 6.482001 1.159868 9.081781 20 C 5.646632 7.874035 2.463316 5.387437 6.877689 21 C 6.531730 8.782625 3.726330 4.831213 7.724862 22 C 7.239090 9.494550 4.871026 3.508717 8.326605 23 C 7.162988 9.378718 5.079504 2.595292 8.156243 24 C 6.363358 8.530870 4.247539 3.509227 7.354378 25 C 5.554133 7.739573 2.868485 4.831981 6.674713 26 C 3.992549 4.275667 4.420515 11.307936 4.589250 27 C 4.332411 4.331969 5.187297 11.481485 4.664565 28 C 5.394034 4.861298 6.538352 12.795930 5.475169 29 C 6.087888 5.318295 7.208760 13.881068 6.152467 30 C 5.851877 5.268627 6.681892 13.747043 6.095314 31 C 4.872692 4.765878 5.351241 12.525768 5.362384 32 H 2.099312 2.151382 6.394576 9.639511 1.080843 33 H 3.231543 2.148777 6.124214 12.220705 3.147861 34 H 3.267472 5.017128 1.925722 8.129027 4.390567 35 H 5.106451 6.100787 3.316510 10.930662 6.141604 36 H 6.956505 8.969979 3.347934 7.718692 8.263707 37 H 6.897210 9.102172 4.065817 5.634880 8.115452 38 H 8.057579 10.296774 5.827833 3.491394 9.115116 39 H 6.624319 8.679163 4.887646 3.492252 7.493361 40 H 5.166217 7.237057 2.525512 5.645480 6.257350 41 H 4.125367 4.412171 4.937493 10.680414 4.472154 42 H 7.023881 6.024994 8.283461 14.883531 6.960062 43 H 6.650967 5.945713 7.440729 14.656852 6.868695 44 H 3.262786 3.968662 4.036825 10.874985 4.124964 45 H 2.522765 4.196156 2.737589 9.113360 3.756315 46 H 5.645345 6.910576 3.002151 9.651480 6.643470 47 H 6.656416 7.875530 3.486568 10.576450 7.732452 48 H 6.074523 6.861004 4.184781 11.331426 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346214 1.553552 0.000000 14 C 4.760527 2.549245 1.563829 0.000000 15 C 5.839252 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220871 4.774925 4.810180 3.917144 4.683957 18 C 6.668577 4.355299 4.256151 3.668869 4.359654 19 C 10.330585 8.891750 8.888687 8.909281 9.277120 20 C 7.372798 5.318762 5.261089 4.931365 5.495098 21 C 8.341298 6.338619 6.491762 6.137505 6.787098 22 C 9.212201 7.410172 7.553780 7.333968 7.902550 23 C 9.215800 7.603543 7.587464 7.528031 7.942555 24 C 8.348871 6.779881 6.569528 6.589147 6.879273 25 C 7.384668 5.594733 5.322016 5.229787 5.568174 26 C 3.218333 2.512422 1.526217 2.538104 3.003482 27 C 3.606193 3.567812 2.533173 3.629264 3.682306 28 C 4.237669 4.702577 3.806454 4.778950 4.684908 29 C 4.539518 5.064436 4.351046 5.133809 5.126043 30 C 4.231996 4.383441 3.849075 4.427619 4.658704 31 C 3.575045 3.107890 2.562991 3.125096 3.624948 32 H 3.131939 4.461795 5.200856 6.636531 7.615850 33 H 1.080476 2.854823 3.539234 4.812918 5.838337 34 H 4.375806 2.655585 1.924540 2.487726 3.075458 35 H 4.872440 2.749972 2.166467 1.092105 2.154476 36 H 8.144784 5.732911 5.869198 4.953813 5.683873 37 H 8.579321 6.487949 6.781029 6.303463 7.067056 38 H 10.039784 8.262444 8.510138 8.263334 8.882937 39 H 8.602584 7.243136 6.914238 7.064386 7.216340 40 H 6.852392 5.129356 4.619179 4.608378 4.789521 41 H 3.913639 3.807966 2.725464 3.871174 3.833163 42 H 5.362996 6.109020 5.433901 6.185452 6.093887 43 H 4.886587 5.066514 4.698362 5.102199 5.371716 44 H 2.733443 1.090361 2.190364 2.807759 4.226712 45 H 3.308984 1.090311 2.180513 2.762007 4.198774 46 H 6.023842 4.220627 2.781886 2.169545 1.092036 47 H 6.795306 4.715335 3.510895 2.171498 1.092344 48 H 5.800462 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420883 23 C 6.316426 5.202702 4.266743 1.435425 2.792145 24 C 5.538498 4.939361 3.764804 2.453768 2.421024 25 C 4.155892 3.756641 2.486857 3.720075 1.399873 26 C 3.866643 6.243129 5.748522 10.258694 6.749527 27 C 4.882184 7.240853 6.554881 10.498109 7.363958 28 C 6.137852 8.534728 7.908918 11.833929 8.745470 29 C 6.585748 8.991439 8.551317 12.879538 9.539207 30 C 5.874218 8.214211 7.955363 12.693966 9.079913 31 C 4.527829 6.848394 6.598259 11.451274 7.747345 32 H 6.812706 8.022356 7.120151 8.897685 7.200324 33 H 5.697679 7.608879 7.193522 11.235509 8.050051 34 H 2.452594 4.194872 3.175119 7.071887 3.772049 35 H 2.120056 4.267352 4.329134 9.789999 5.699092 36 H 3.489688 1.079781 2.208798 6.611424 2.940092 37 H 4.822887 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077101 4.648593 2.675413 3.403667 39 H 6.179937 5.875691 4.633378 2.675762 3.403989 40 H 3.778713 4.023041 2.686531 4.593561 2.150956 41 H 4.904082 7.143392 6.283377 9.740137 6.905385 42 H 7.650929 10.059244 9.629153 13.898175 10.611099 43 H 6.517838 8.773341 8.654938 13.585775 9.854567 44 H 3.356171 5.095554 4.951169 9.787900 6.059450 45 H 2.579625 3.931028 3.509180 8.029950 4.423480 46 H 2.771812 4.805724 4.202343 8.590484 5.102817 47 H 2.697409 4.501031 4.416716 9.468551 5.611718 48 H 3.440360 5.716464 5.412474 10.249649 6.538466 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005833 9.042376 8.997983 7.904689 6.702542 27 C 8.678804 9.581032 9.337500 8.131701 7.056574 28 C 10.062001 10.964325 10.697994 9.472041 8.421337 29 C 10.818290 11.820302 11.680834 10.510334 9.378125 30 C 10.293818 11.396384 11.419511 10.343112 9.121265 31 C 8.937345 10.064355 10.147679 9.121924 7.867664 32 H 7.958712 8.392450 8.116665 7.367703 6.879302 33 H 9.047081 10.005559 10.068104 9.183527 8.135999 34 H 5.091483 5.978188 5.818170 4.709119 3.526659 35 H 6.793390 8.061470 8.385690 7.534674 6.162438 36 H 2.942653 4.262008 5.272426 5.281556 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238912 9.026210 8.650744 7.392204 6.418919 42 H 11.896286 12.887150 12.719670 11.529520 10.419243 43 H 11.021483 12.176223 12.282697 11.252626 9.998037 44 H 6.996760 8.149111 8.469464 7.717595 6.493436 45 H 5.341779 6.429191 6.724701 6.024369 4.851667 46 H 6.461556 7.448720 7.319097 6.159449 4.927960 47 H 6.817041 7.974643 8.117545 7.145084 5.828697 48 H 7.844096 8.946238 8.938057 7.824672 6.542594 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559264 5.492106 6.269282 7.036581 7.090153 33 H 3.050276 3.544642 3.919425 3.900457 3.445969 34 H 3.196753 3.609168 4.993500 5.876991 5.634912 35 H 2.758510 4.040214 4.998747 5.055825 4.099584 36 H 7.296784 8.316050 9.604895 10.031248 9.209544 37 H 8.304562 9.118251 10.487081 11.129001 10.480198 38 H 10.013699 10.597171 11.981349 12.807202 12.337564 39 H 8.131714 8.174281 9.461552 10.592638 10.567045 40 H 5.898136 6.137372 7.480392 8.486065 8.320219 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752835 3.993130 4.928721 4.988010 4.059289 45 H 3.461362 4.469108 5.690040 6.121689 5.431058 46 H 3.332399 3.678417 4.770587 5.475999 5.248155 47 H 4.010130 4.742978 5.666650 5.989808 5.425330 48 H 2.668727 3.205902 3.956613 4.270778 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399158 0.000000 33 H 2.983717 4.162756 0.000000 34 H 4.434742 5.026396 4.940772 0.000000 35 H 2.823938 7.125603 4.717511 3.490635 0.000000 36 H 7.846067 8.836527 8.537615 5.235121 5.212420 37 H 9.101549 8.416455 9.218566 5.621962 6.806311 38 H 10.990890 9.138969 10.837204 6.998908 8.928225 39 H 9.422343 7.415544 9.463873 4.995807 8.072149 40 H 7.124642 6.526235 7.563958 2.752162 5.623869 41 H 3.367027 5.154301 4.127917 3.169633 4.522693 42 H 3.386795 7.794905 4.662448 6.930414 6.063099 43 H 2.135611 7.882664 3.961408 6.556478 4.572288 44 H 2.821863 5.161066 2.695786 3.633810 2.562419 45 H 4.113927 4.605660 3.796526 2.540022 3.070394 46 H 4.258868 7.390177 6.180671 2.647543 3.061409 47 H 4.432536 8.586674 6.758138 3.888612 2.512407 48 H 3.076583 7.833222 5.640900 3.742602 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291910 4.957375 4.303540 0.000000 40 H 4.747531 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789862 10.064661 7.332298 5.455019 42 H 11.095171 12.212070 13.878559 11.571050 9.507477 43 H 9.719635 11.124176 13.085642 11.528946 9.238501 44 H 5.985628 7.000143 8.945282 8.242308 6.075956 45 H 4.836528 5.447500 7.241177 6.598911 4.561432 46 H 5.816581 6.899042 8.475646 6.380700 4.040632 47 H 5.392999 7.007433 8.908443 7.556094 5.157896 48 H 6.714282 8.125818 9.936727 8.085687 5.700174 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475956 5.984968 4.539070 0.000000 45 H 4.538471 7.176859 6.087651 1.771928 0.000000 46 H 3.518056 6.435850 6.082565 4.762069 4.411484 47 H 4.911877 6.909232 6.005724 4.906649 4.853119 48 H 3.563953 5.171988 4.573537 4.424021 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729721 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4732039308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4307475056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000004 -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 6.00D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3666 3516. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000001884 0.000001285 2 9 0.000000461 0.000001897 0.000001221 3 9 -0.000001561 -0.000000541 -0.000000692 4 8 -0.000000424 -0.000000283 -0.000000360 5 7 0.000001435 -0.000000462 0.000000006 6 7 0.000001790 -0.000001307 -0.000000294 7 7 0.000002030 -0.000001428 -0.000000404 8 7 -0.000000304 0.000000472 0.000000195 9 7 -0.000000165 -0.000003215 -0.000002029 10 6 0.000002066 -0.000001642 -0.000000701 11 6 0.000001918 -0.000000430 0.000000072 12 6 0.000001103 0.000000309 0.000000377 13 6 -0.000000114 0.000000487 0.000000231 14 6 -0.000000579 0.000001230 0.000000605 15 6 -0.000001782 0.000001352 0.000000450 16 6 -0.000000238 0.000001094 0.000000697 17 6 0.000000213 0.000001248 0.000000795 18 6 -0.000000084 0.000000522 0.000000327 19 6 -0.000000136 -0.000002361 -0.000001615 20 6 -0.000000022 -0.000000251 -0.000000195 21 6 0.000000531 -0.000000297 -0.000000068 22 6 0.000000531 -0.000001058 -0.000000621 23 6 0.000000028 -0.000001818 -0.000001063 24 6 -0.000000666 -0.000001731 -0.000001169 25 6 -0.000000516 -0.000001062 -0.000000757 26 6 -0.000000365 0.000000610 0.000000184 27 6 -0.000000914 -0.000000064 -0.000000186 28 6 -0.000001125 -0.000000003 -0.000000240 29 6 -0.000000847 0.000000687 0.000000249 30 6 -0.000000317 0.000001345 0.000000823 31 6 -0.000000114 0.000001161 0.000000801 32 1 0.000002271 -0.000002456 -0.000001059 33 1 0.000001767 -0.000000022 0.000000410 34 1 -0.000000420 -0.000000400 -0.000000232 35 1 -0.000000251 0.000001784 0.000001092 36 1 0.000000439 0.000001456 0.000001016 37 1 0.000000962 0.000000229 0.000000310 38 1 0.000000905 -0.000001075 -0.000000502 39 1 -0.000001069 -0.000002298 -0.000001636 40 1 -0.000001019 -0.000000986 -0.000000822 41 1 -0.000001085 -0.000000599 -0.000000619 42 1 -0.000001006 0.000000763 0.000000264 43 1 -0.000000091 0.000001915 0.000001182 44 1 0.000001347 0.000000865 0.000000857 45 1 0.000001286 0.000000257 0.000000470 46 1 -0.000002004 0.000000791 0.000000072 47 1 -0.000002002 0.000001927 0.000000759 48 1 -0.000001916 0.000001502 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000465 RMS 0.000000084 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 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= 1.55D-11 DEPred=-3.38D-11 R=-4.58D-01 Trust test=-4.58D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00045 0.00255 0.00455 0.00481 0.00767 Eigenvalues --- 0.00865 0.01043 0.01133 0.01385 0.01648 Eigenvalues --- 0.01799 0.01812 0.01859 0.01896 0.01947 Eigenvalues --- 0.02060 0.02077 0.02124 0.02150 0.02188 Eigenvalues --- 0.02248 0.02257 0.02362 0.02419 0.02472 Eigenvalues --- 0.02573 0.02713 0.02785 0.03065 0.03346 Eigenvalues --- 0.03457 0.04007 0.04336 0.04587 0.04821 Eigenvalues --- 0.05108 0.05151 0.05373 0.05502 0.05776 Eigenvalues --- 0.06053 0.06546 0.07170 0.07612 0.07783 Eigenvalues --- 0.07939 0.08336 0.08958 0.10818 0.11160 Eigenvalues --- 0.12723 0.12892 0.13162 0.13410 0.13724 Eigenvalues --- 0.14198 0.14765 0.14948 0.15184 0.15383 Eigenvalues --- 0.15464 0.15778 0.15944 0.16271 0.17004 Eigenvalues --- 0.18198 0.18337 0.18896 0.20120 0.20450 Eigenvalues --- 0.20877 0.21153 0.21459 0.22343 0.22393 Eigenvalues --- 0.22445 0.22746 0.23098 0.23187 0.23907 Eigenvalues --- 0.24143 0.25235 0.25856 0.27117 0.28014 Eigenvalues --- 0.28361 0.29114 0.30089 0.30408 0.30548 Eigenvalues --- 0.31900 0.33095 0.33330 0.33603 0.33942 Eigenvalues --- 0.34347 0.34526 0.34790 0.34791 0.35127 Eigenvalues --- 0.35262 0.35417 0.35544 0.35637 0.35681 Eigenvalues --- 0.35807 0.36209 0.36369 0.36767 0.37284 Eigenvalues --- 0.37857 0.38083 0.39426 0.40371 0.41193 Eigenvalues --- 0.42160 0.42986 0.43372 0.43826 0.45188 Eigenvalues --- 0.45230 0.45816 0.46567 0.47952 0.48099 Eigenvalues --- 0.48717 0.48871 0.49612 0.49814 0.51287 Eigenvalues --- 0.52193 0.53371 0.53487 0.55303 0.59150 Eigenvalues --- 0.60605 0.67471 1.24431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-5.07715302D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56621 0.32383 -0.09849 0.03577 0.17267 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10877 0.00000 0.00000 0.00000 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.101578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927839 6.677454 2 9 0 -2.006633 10.812456 2.835600 3 9 0 2.412497 9.468873 0.000277 4 8 0 1.072988 8.393395 4.471686 5 7 0 1.117144 11.170049 5.084234 6 7 0 2.152188 10.906927 5.913897 7 7 0 2.698854 12.551824 4.461767 8 7 0 -0.511451 7.358175 6.486301 9 7 0 3.789868 4.281594 11.978332 10 6 0 3.071502 11.760076 5.502123 11 6 0 1.463208 12.146026 4.227235 12 6 0 -0.104857 10.396228 5.145464 13 6 0 -0.064429 9.169054 4.193659 14 6 0 -1.365223 8.319599 4.372331 15 6 0 -1.373931 7.104421 3.433671 16 6 0 -1.499469 7.859425 5.800515 17 6 0 -2.209288 7.235677 8.040665 18 6 0 -0.890996 7.007040 7.765397 19 6 0 2.997846 4.743946 11.268245 20 6 0 0.109624 6.428803 8.681399 21 6 0 -0.108414 6.398255 10.064240 22 6 0 0.832819 5.843354 10.916329 23 6 0 2.017468 5.315890 10.389506 24 6 0 2.251198 5.348628 9.010402 25 6 0 1.300495 5.902360 8.167272 26 6 0 0.062704 9.652303 2.751561 27 6 0 1.188245 9.325195 1.997436 28 6 0 1.313645 9.799295 0.701840 29 6 0 0.353457 10.599909 0.105918 30 6 0 -0.775100 10.932389 0.846872 31 6 0 -0.898900 10.457700 2.141349 32 1 0 4.042818 11.817514 5.972725 33 1 0 0.793193 12.525537 3.469291 34 1 0 0.904147 7.946048 5.320587 35 1 0 -2.219750 8.957276 4.136016 36 1 0 -2.757815 7.022080 8.945884 37 1 0 -1.011563 6.825370 10.485909 38 1 0 0.658240 5.825183 11.985883 39 1 0 3.169860 4.940080 8.605230 40 1 0 1.475266 5.923998 7.098109 41 1 0 1.961441 8.705069 2.430501 42 1 0 0.486023 10.953338 -0.909342 43 1 0 -1.558332 11.555695 0.432433 44 1 0 -0.946310 11.045132 4.900989 45 1 0 -0.210037 10.061581 6.177804 46 1 0 -0.494881 6.482322 3.614804 47 1 0 -2.270646 6.503228 3.600056 48 1 0 -1.365162 7.426847 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649053 4.244137 4.790035 0.000000 5 N 5.472005 3.865516 5.515302 2.843760 0.000000 6 N 5.994167 5.175000 6.091524 3.092327 1.352364 7 N 7.660725 5.273654 5.430605 4.464982 2.190565 8 N 2.553175 5.243590 7.421120 2.764200 4.375899 9 N 9.348825 12.642829 13.125503 8.979871 10.105585 10 C 7.269426 5.813414 5.996183 4.048505 2.083813 11 C 6.607092 3.969238 5.092688 3.780776 1.344149 12 C 4.096437 3.020839 5.802586 2.419222 1.447700 13 C 4.035575 2.883963 4.879498 1.404516 2.488618 14 C 2.848937 2.997880 5.891252 2.441350 3.846300 15 C 3.717693 3.808874 5.631684 2.954038 5.045705 16 C 1.733226 4.215250 7.178897 2.944223 4.280182 17 C 1.717993 6.318791 9.539177 4.985104 5.940111 18 C 2.539594 6.326826 8.790379 4.077713 5.343398 19 C 8.191564 11.531744 12.232525 7.950897 9.114484 20 C 3.986055 7.607123 9.481937 4.744405 6.036067 21 C 4.704282 8.679956 10.819752 6.054168 7.005174 22 C 6.078598 9.902153 11.610339 6.934971 7.903661 23 C 6.760585 10.171878 11.195508 6.736740 7.951582 24 C 6.292508 9.279585 9.908823 5.590950 7.112651 25 C 4.975487 7.966986 8.980889 4.462552 6.106332 26 C 5.265282 2.373851 3.622808 2.358888 2.976031 27 C 6.429405 3.622390 2.346930 2.646403 3.596785 28 C 7.599786 4.074761 1.344933 4.030659 4.595972 29 C 7.843674 3.614743 2.351606 4.944326 5.068719 30 C 6.923994 2.342242 3.608237 4.795957 4.646753 31 C 5.600119 1.354588 4.065380 3.685128 3.637643 32 H 8.070174 6.888218 6.621495 4.774683 3.125411 33 H 6.765037 3.342938 4.898918 4.261183 2.133151 34 H 4.126559 4.781641 5.735836 0.974299 3.239662 35 H 2.848934 2.275564 6.230873 3.357493 4.114650 36 H 2.453863 7.229577 10.618041 6.047645 6.865369 37 H 4.432326 8.684137 11.342873 6.555527 7.251601 38 H 6.777277 10.756491 12.649452 7.951785 8.741335 39 H 7.114969 9.724685 9.753398 5.780003 7.444700 40 H 4.914971 7.361360 7.988978 3.627375 5.630719 41 H 6.571629 4.511185 2.587052 2.247871 3.719040 42 H 8.877843 4.500863 2.596602 5.987762 6.030608 43 H 7.363399 2.555110 4.506558 5.765375 5.380162 44 H 4.130607 2.333292 6.146800 3.360591 2.075338 45 H 3.542160 3.868061 6.737271 2.709213 2.045973 46 H 4.208266 4.652162 5.516986 2.616231 5.170361 47 H 3.467213 4.384466 6.609485 3.938574 5.954757 48 H 4.613235 3.474521 4.914453 3.348399 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473953 6.432634 0.000000 9 N 9.129864 11.228792 7.624245 0.000000 10 C 1.320060 1.359438 5.760458 9.918923 0.000000 11 C 2.203381 1.321552 5.650324 11.284598 2.088278 12 C 2.438351 3.602060 3.345583 9.962215 3.475132 13 C 3.300427 4.376157 2.955557 9.967147 4.273118 14 C 4.630645 5.868258 2.474294 10.036519 5.726940 15 C 5.748399 6.878863 3.182265 10.375182 6.761323 16 C 4.757597 6.437141 1.302971 8.885009 6.016469 17 C 6.084710 8.072161 2.305148 7.760265 7.402777 18 C 5.281869 7.385501 1.379651 6.862024 6.589017 19 C 8.207710 10.362456 6.482002 1.159868 9.081831 20 C 5.646657 7.874059 2.463316 5.387437 6.877717 21 C 6.531753 8.782646 3.726330 4.831212 7.724888 22 C 7.239119 9.494579 4.871026 3.508716 8.326640 23 C 7.163024 9.378759 5.079505 2.595292 8.156287 24 C 6.363398 8.530915 4.247540 3.509228 7.354426 25 C 5.554167 7.739609 2.868486 4.831982 6.674752 26 C 3.992542 4.275665 4.420515 11.307943 4.589244 27 C 4.332405 4.331974 5.187296 11.481492 4.664561 28 C 5.394029 4.861304 6.538350 12.795936 5.475166 29 C 6.087883 5.318297 7.208758 13.881076 6.152462 30 C 5.851872 5.268623 6.681892 13.747052 6.095308 31 C 4.872686 4.765871 5.351241 12.525777 5.362376 32 H 2.099312 2.151382 6.394594 9.639575 1.080843 33 H 3.231542 2.148777 6.124220 12.220739 3.147861 34 H 3.267480 5.017142 1.925721 8.129034 4.390579 35 H 5.106451 6.100783 3.316511 10.930665 6.141602 36 H 6.956516 8.969984 3.347934 7.718690 8.263717 37 H 6.897226 9.102184 4.065816 5.634880 8.115470 38 H 8.057606 10.296802 5.827833 3.491393 9.115148 39 H 6.624363 8.679215 4.887647 3.492254 7.493416 40 H 5.166252 7.237095 2.525513 5.645481 6.257391 41 H 4.125362 4.412181 4.937492 10.680420 4.472154 42 H 7.023877 6.024997 8.283458 14.883538 6.960058 43 H 6.650963 5.945707 7.440729 14.656861 6.868689 44 H 3.262787 3.968660 4.036826 10.875000 4.124963 45 H 2.522769 4.196158 2.737595 9.113376 3.756318 46 H 5.645347 6.910582 3.002147 9.651471 6.643474 47 H 6.656418 7.875531 3.486562 10.576437 7.732455 48 H 6.074523 6.861006 4.184778 11.331420 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839253 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968065 2.521202 1.506484 2.487517 17 C 7.220872 4.774924 4.810179 3.917143 4.683956 18 C 6.668585 4.355302 4.256152 3.668869 4.359650 19 C 10.330620 8.891766 8.888694 8.909281 9.277112 20 C 7.372815 5.318769 5.261092 4.931364 5.495092 21 C 8.341312 6.338624 6.491763 6.137504 6.787094 22 C 9.212222 7.410181 7.553783 7.333968 7.902544 23 C 9.215831 7.603556 7.587469 7.528031 7.942547 24 C 8.348906 6.779897 6.569536 6.589148 6.879265 25 C 7.384696 5.594747 5.322022 5.229787 5.568166 26 C 3.218335 2.512423 1.526216 2.538103 3.003481 27 C 3.606202 3.567815 2.533173 3.629262 3.682303 28 C 4.237680 4.702581 3.806454 4.778947 4.684902 29 C 4.539525 5.064441 4.351046 5.133805 5.126036 30 C 4.231996 4.383445 3.849076 4.427616 4.658699 31 C 3.575041 3.107892 2.562991 3.125095 3.624946 32 H 3.131939 4.461796 5.200856 6.636534 7.615853 33 H 1.080476 2.854822 3.539237 4.812916 5.838338 34 H 4.375818 2.655586 1.924540 2.487724 3.075455 35 H 4.872435 2.749971 2.166467 1.092105 2.154476 36 H 8.144783 5.732910 5.869197 4.953812 5.683872 37 H 8.579328 6.487950 6.781028 6.303462 7.067053 38 H 10.039803 8.262451 8.510140 8.263334 8.882932 39 H 8.602625 7.243156 6.914247 7.064386 7.216330 40 H 6.852422 5.129372 4.619187 4.608378 4.789512 41 H 3.913652 3.807969 2.725464 3.871173 3.833161 42 H 5.363005 6.109025 5.433901 6.185447 6.093878 43 H 4.886585 5.066518 4.698363 5.102196 5.371711 44 H 2.733439 1.090361 2.190364 2.807757 4.226710 45 H 3.308984 1.090311 2.180513 2.762009 4.198775 46 H 6.023846 4.220628 2.781886 2.169545 1.092036 47 H 6.795306 4.715334 3.510896 2.171498 1.092344 48 H 5.800463 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719573 1.400258 22 C 5.972911 4.411623 3.775458 2.453546 2.420883 23 C 6.316427 5.202701 4.266743 1.435425 2.792145 24 C 5.538499 4.939360 3.764804 2.453768 2.421024 25 C 4.155892 3.756640 2.486857 3.720075 1.399873 26 C 3.866642 6.243128 5.748522 10.258700 6.749528 27 C 4.882182 7.240852 6.554880 10.498114 7.363958 28 C 6.137850 8.534726 7.908916 11.833934 8.745470 29 C 6.585745 8.991437 8.551315 12.879543 9.539207 30 C 5.874215 8.214210 7.955362 12.693973 9.079914 31 C 4.527827 6.848393 6.598260 11.451281 7.747348 32 H 6.812715 8.022371 7.120172 8.897745 7.200357 33 H 5.697676 7.608874 7.193526 11.235539 8.050063 34 H 2.452592 4.194870 3.175117 7.071892 3.772050 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611422 2.940091 37 H 4.822887 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675413 3.403667 39 H 6.179938 5.875690 4.633378 2.675762 3.403989 40 H 3.778714 4.023040 2.686531 4.593561 2.150956 41 H 4.904081 7.143391 6.283375 9.740141 6.905385 42 H 7.650926 10.059241 9.629150 13.898180 10.611098 43 H 6.517836 8.773340 8.654938 13.585782 9.854569 44 H 3.356168 5.095549 4.951169 9.787914 6.059455 45 H 2.579627 3.931029 3.509184 8.029965 4.423489 46 H 2.771812 4.805724 4.202340 8.590475 5.102811 47 H 2.697407 4.501029 4.416710 9.468537 5.611709 48 H 3.440359 5.716462 5.412471 10.249643 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005834 9.042378 8.997987 7.904695 6.702546 27 C 8.678803 9.581034 9.337504 8.131706 7.056577 28 C 10.062001 10.964326 10.697998 9.472045 8.421339 29 C 10.818290 11.820305 11.680838 10.510338 9.378128 30 C 10.293819 11.396388 11.419517 10.343118 9.121269 31 C 8.937347 10.064359 10.147685 9.121931 7.867669 32 H 7.958744 8.392492 8.116718 7.367759 6.879348 33 H 9.047090 10.005575 10.068129 9.183556 8.136022 34 H 5.091482 5.978189 5.818174 4.709126 3.526665 35 H 6.793391 8.061472 8.385692 7.534676 6.162439 36 H 2.942652 4.262007 5.272424 5.281554 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026211 8.650747 7.392208 6.418922 42 H 11.896286 12.887153 12.719674 11.529524 10.419245 43 H 11.021486 12.176227 12.282703 11.252632 9.998041 44 H 6.996763 8.149117 8.469475 7.717609 6.493446 45 H 5.341785 6.429200 6.724715 6.024385 4.851681 46 H 6.461552 7.448714 7.319088 6.159439 4.927951 47 H 6.817033 7.974634 8.117532 7.145069 5.828683 48 H 7.844092 8.946233 8.938051 7.824665 6.542588 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559258 5.492100 6.269277 7.036574 7.090145 33 H 3.050282 3.544659 3.919445 3.900473 3.445975 34 H 3.196752 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040212 4.998744 5.055821 4.099580 36 H 7.296782 8.316048 9.604893 10.031245 9.209542 37 H 8.304561 9.118249 10.487079 11.129000 10.480199 38 H 10.013701 10.597172 11.981350 12.807204 12.337568 39 H 8.131722 8.174287 9.461558 10.592644 10.567052 40 H 5.898141 6.137377 7.480395 8.486068 8.320222 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752838 3.993135 4.928728 4.988018 4.059296 45 H 3.461363 4.469109 5.690043 6.121693 5.431063 46 H 3.332397 3.678413 4.770580 5.475991 5.248149 47 H 4.010130 4.742976 5.666644 5.989801 5.425325 48 H 2.668727 3.205901 3.956608 4.270770 3.875379 31 32 33 34 35 31 C 0.000000 32 H 6.399150 0.000000 33 H 2.983715 4.162757 0.000000 34 H 4.434741 5.026409 4.940782 0.000000 35 H 2.823936 7.125603 4.717503 3.490634 0.000000 36 H 7.846066 8.836542 8.537609 5.235118 5.212420 37 H 9.101549 8.416478 9.218567 5.621959 6.806312 38 H 10.990894 9.139008 10.837218 6.998908 8.928227 39 H 9.422351 7.415608 9.463909 4.995816 8.072151 40 H 7.124647 6.526281 7.563985 2.752172 5.623870 41 H 3.367027 5.154299 4.127937 3.169634 4.522692 42 H 3.386795 7.794898 4.662466 6.930414 6.063094 43 H 2.135611 7.882656 3.961409 6.556478 4.572284 44 H 2.821867 5.161065 2.695780 3.633810 2.562415 45 H 4.113929 4.605663 3.796524 2.540021 3.070397 46 H 4.258865 7.390182 6.180676 2.647541 3.061409 47 H 4.432535 8.586678 6.758137 3.888608 2.512408 48 H 3.076581 7.833223 5.640902 3.742601 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291908 4.957376 4.303540 0.000000 40 H 4.747529 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789859 10.064661 7.332305 5.455024 42 H 11.095168 12.212069 13.878561 11.571055 9.507478 43 H 9.719633 11.124177 13.085647 11.528953 9.238504 44 H 5.985622 7.000141 8.945287 8.242325 6.075967 45 H 4.836529 5.447502 7.241184 6.598929 4.561447 46 H 5.816582 6.899039 8.475641 6.380689 4.040622 47 H 5.392997 7.007427 8.908435 7.556077 5.157882 48 H 6.714281 8.125815 9.936722 8.085680 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475960 5.984977 4.539078 0.000000 45 H 4.538471 7.176863 6.087656 1.771928 0.000000 46 H 3.518053 6.435841 6.082559 4.762068 4.411485 47 H 4.911876 6.909224 6.005718 4.906647 4.853120 48 H 3.563954 5.171979 4.573530 4.424021 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725493813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300929690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000012 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 1.11D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 1276. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001908 0.000001341 2 9 0.000000557 0.000001884 0.000001105 3 9 -0.000001540 -0.000000470 -0.000000689 4 8 -0.000000383 -0.000000295 -0.000000461 5 7 0.000001191 -0.000000439 -0.000000087 6 7 0.000001876 -0.000001322 -0.000000006 7 7 0.000001675 -0.000001543 -0.000000615 8 7 -0.000000498 0.000000440 -0.000000121 9 7 -0.000000293 -0.000003012 -0.000002306 10 6 0.000002176 -0.000001647 -0.000000510 11 6 0.000001990 -0.000000415 -0.000000002 12 6 0.000001572 0.000000584 0.000000120 13 6 -0.000000352 0.000000511 0.000000218 14 6 -0.000000620 0.000001283 0.000000576 15 6 -0.000001994 0.000001333 0.000000341 16 6 0.000000097 0.000001050 0.000000999 17 6 0.000000237 0.000001281 0.000000771 18 6 -0.000000145 0.000000503 0.000000567 19 6 0.000000108 -0.000002565 -0.000001137 20 6 -0.000000068 -0.000000293 -0.000000174 21 6 0.000000603 -0.000000496 0.000000003 22 6 0.000000276 -0.000000976 -0.000000797 23 6 0.000000092 -0.000001764 -0.000001300 24 6 -0.000000759 -0.000001512 -0.000001252 25 6 -0.000000347 -0.000001140 -0.000000696 26 6 -0.000000304 0.000000715 -0.000000146 27 6 -0.000001142 -0.000000139 0.000000040 28 6 -0.000001052 -0.000000117 -0.000000291 29 6 -0.000000798 0.000000756 0.000000206 30 6 -0.000000401 0.000001423 0.000001112 31 6 -0.000000054 0.000000972 0.000000874 32 1 0.000002197 -0.000002527 -0.000001104 33 1 0.000001912 -0.000000037 0.000000460 34 1 -0.000000322 -0.000000501 -0.000000136 35 1 -0.000000196 0.000001670 0.000001124 36 1 0.000000421 0.000001450 0.000001021 37 1 0.000000947 0.000000174 0.000000327 38 1 0.000000880 -0.000001121 -0.000000460 39 1 -0.000001027 -0.000002223 -0.000001599 40 1 -0.000001000 -0.000000952 -0.000000829 41 1 -0.000001130 -0.000000602 -0.000000638 42 1 -0.000000934 0.000000816 0.000000227 43 1 -0.000000110 0.000001972 0.000001207 44 1 0.000001233 0.000000845 0.000000844 45 1 0.000001307 0.000000233 0.000000543 46 1 -0.000001934 0.000000814 0.000000123 47 1 -0.000001930 0.000001996 0.000000756 48 1 -0.000001882 0.000001495 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000448 RMS 0.000000109 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 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= 6.18D-11 DEPred=-1.10D-11 R=-5.61D+00 Trust test=-5.61D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00003 0.00086 0.00223 0.00291 0.00455 Eigenvalues --- 0.00581 0.00649 0.00934 0.01117 0.01278 Eigenvalues --- 0.01358 0.01484 0.01708 0.01768 0.01801 Eigenvalues --- 0.01947 0.01985 0.02044 0.02067 0.02150 Eigenvalues --- 0.02170 0.02243 0.02250 0.02299 0.02338 Eigenvalues --- 0.02421 0.02532 0.02628 0.02688 0.02872 Eigenvalues --- 0.03336 0.03614 0.03965 0.04127 0.04510 Eigenvalues --- 0.04798 0.04893 0.05233 0.05335 0.05486 Eigenvalues --- 0.05669 0.05821 0.06545 0.06876 0.07319 Eigenvalues --- 0.07860 0.08024 0.08804 0.09876 0.11025 Eigenvalues --- 0.11393 0.11978 0.12203 0.12336 0.13110 Eigenvalues --- 0.13578 0.14000 0.14548 0.14702 0.15136 Eigenvalues --- 0.15297 0.15660 0.15728 0.16078 0.16660 Eigenvalues --- 0.16841 0.17667 0.18233 0.18781 0.19059 Eigenvalues --- 0.19559 0.20559 0.20881 0.21227 0.21910 Eigenvalues --- 0.22034 0.22157 0.22415 0.22598 0.23150 Eigenvalues --- 0.23924 0.24169 0.24403 0.25054 0.25992 Eigenvalues --- 0.26808 0.28167 0.28339 0.28782 0.29525 Eigenvalues --- 0.30162 0.31116 0.31935 0.32440 0.33177 Eigenvalues --- 0.33504 0.33740 0.34052 0.34446 0.34678 Eigenvalues --- 0.35064 0.35173 0.35387 0.35455 0.35596 Eigenvalues --- 0.35744 0.35832 0.35869 0.36102 0.36354 Eigenvalues --- 0.36840 0.37080 0.37642 0.38229 0.39749 Eigenvalues --- 0.40758 0.41637 0.41764 0.42686 0.43162 Eigenvalues --- 0.43308 0.44863 0.45485 0.46480 0.46759 Eigenvalues --- 0.47588 0.47961 0.48645 0.49298 0.49697 Eigenvalues --- 0.50466 0.51730 0.53317 0.53791 0.56508 Eigenvalues --- 0.59915 0.63182 1.24590 Eigenvalue 1 is 3.24D-05 Eigenvector: D5 D45 D7 D6 D42 1 0.24853 -0.24491 0.21942 0.21592 -0.21546 D39 D13 D47 D19 D18 1 -0.19987 0.19849 -0.18925 -0.17236 -0.16178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-6.25888066D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26348 0.34299 0.20741 0.19384 -0.00772 Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15186 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09283 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.00000 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00001 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.055420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927827 6.677460 2 9 0 -2.006648 10.812441 2.835585 3 9 0 2.412514 9.468895 0.000294 4 8 0 1.072987 8.393410 4.471688 5 7 0 1.117140 11.170058 5.084224 6 7 0 2.152179 10.906935 5.913894 7 7 0 2.698868 12.551808 4.461746 8 7 0 -0.511447 7.358179 6.486307 9 7 0 3.789855 4.281573 11.978345 10 6 0 3.071503 11.760069 5.502114 11 6 0 1.463219 12.146018 4.227213 12 6 0 -0.104865 10.396243 5.145455 13 6 0 -0.064436 9.169064 4.193659 14 6 0 -1.365226 8.319603 4.372337 15 6 0 -1.373937 7.104430 3.433673 16 6 0 -1.499466 7.859427 5.800523 17 6 0 -2.209284 7.235667 8.040668 18 6 0 -0.890991 7.007038 7.765401 19 6 0 2.997841 4.743934 11.268254 20 6 0 0.109629 6.428800 8.681404 21 6 0 -0.108411 6.398247 10.064244 22 6 0 0.832820 5.843342 10.916333 23 6 0 2.017471 5.315884 10.389512 24 6 0 2.251205 5.348629 9.010409 25 6 0 1.300504 5.902361 8.167278 26 6 0 0.062697 9.652305 2.751561 27 6 0 1.188245 9.325205 1.997444 28 6 0 1.313651 9.799303 0.701848 29 6 0 0.353459 10.599909 0.105918 30 6 0 -0.775104 10.932382 0.846865 31 6 0 -0.898908 10.457693 2.141342 32 1 0 4.042818 11.817502 5.972717 33 1 0 0.793210 12.525528 3.469262 34 1 0 0.904148 7.946059 5.320587 35 1 0 -2.219757 8.957277 4.136028 36 1 0 -2.757813 7.022061 8.945884 37 1 0 -1.011560 6.825361 10.485914 38 1 0 0.658236 5.825166 11.985886 39 1 0 3.169869 4.940085 8.605238 40 1 0 1.475277 5.924004 7.098117 41 1 0 1.961444 8.705086 2.430514 42 1 0 0.486030 10.953339 -0.909341 43 1 0 -1.558337 11.555682 0.432422 44 1 0 -0.946317 11.045147 4.900974 45 1 0 -0.210046 10.061604 6.177797 46 1 0 -0.494886 6.482330 3.614795 47 1 0 -2.270651 6.503235 3.600061 48 1 0 -1.365176 7.426861 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904459 0.000000 3 F 8.728005 5.419684 0.000000 4 O 4.649059 4.244136 4.790027 0.000000 5 N 5.472020 3.865529 5.515278 2.843752 0.000000 6 N 5.994172 5.175012 6.091502 3.092316 1.352365 7 N 7.660742 5.273678 5.430552 4.464959 2.190566 8 N 2.553177 5.243598 7.421121 2.764205 4.375906 9 N 9.348824 12.642853 13.125512 8.979893 10.105619 10 C 7.269434 5.813432 5.996146 4.048486 2.083814 11 C 6.607115 3.969261 5.092641 3.780756 1.344149 12 C 4.096455 3.020844 5.802572 2.419222 1.447699 13 C 4.035582 2.883962 4.879496 1.404517 2.488615 14 C 2.848937 2.997878 5.891261 2.441352 3.846300 15 C 3.717690 3.808855 5.631695 2.954045 5.045703 16 C 1.733228 4.215256 7.178902 2.944225 4.280186 17 C 1.717992 6.318803 9.539179 4.985108 5.940126 18 C 2.539596 6.326837 8.790379 4.077718 5.343410 19 C 8.191563 11.531765 12.232530 7.950916 9.114512 20 C 3.986056 7.607137 9.481936 4.744414 6.036084 21 C 4.704283 8.679972 10.819752 6.054178 7.005195 22 C 6.078598 9.902172 11.610339 6.934982 7.903685 23 C 6.760586 10.171897 11.195508 6.736755 7.951606 24 C 6.292511 9.279602 9.908823 5.590965 7.112670 25 C 4.975490 7.967000 8.980888 4.462564 6.106347 26 C 5.265289 2.373850 3.622809 2.358885 2.976028 27 C 6.429409 3.622388 2.346931 2.646395 3.596770 28 C 7.599793 4.074759 1.344934 4.030650 4.595956 29 C 7.843685 3.614741 2.351607 4.944320 5.068709 30 C 6.924006 2.342240 3.608238 4.795952 4.646750 31 C 5.600129 1.354587 4.065381 3.685124 3.637646 32 H 8.070177 6.888235 6.621456 4.774661 3.125412 33 H 6.765066 3.342966 4.898866 4.261165 2.133150 34 H 4.126563 4.781643 5.735827 0.974300 3.239662 35 H 2.848932 2.275566 6.230889 3.357495 4.114651 36 H 2.453861 7.229591 10.618044 6.047649 6.865388 37 H 4.432326 8.684155 11.342873 6.555535 7.251621 38 H 6.777275 10.756510 12.649452 7.951797 8.741361 39 H 7.114972 9.724700 9.753398 5.780018 7.444717 40 H 4.914976 7.361371 7.988976 3.627387 5.630729 41 H 6.571631 4.511184 2.587052 2.247863 3.719021 42 H 8.877855 4.500862 2.596603 5.987756 6.030596 43 H 7.363412 2.555109 4.506559 5.765371 5.380163 44 H 4.130635 2.333300 6.146786 3.360593 2.075340 45 H 3.542177 3.868064 6.737260 2.709217 2.045971 46 H 4.208267 4.652144 5.516988 2.616241 5.170362 47 H 3.467204 4.384447 6.609500 3.938579 5.954754 48 H 4.613230 3.474491 4.914473 3.348408 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473950 6.432632 0.000000 9 N 9.129895 11.228816 7.624250 0.000000 10 C 1.320059 1.359438 5.760452 9.918947 0.000000 11 C 2.203380 1.321552 5.650329 11.284626 2.088278 12 C 2.438350 3.602060 3.345598 9.962250 3.475131 13 C 3.300422 4.376149 2.955564 9.967170 4.273111 14 C 4.630640 5.868256 2.474296 10.036528 5.726934 15 C 5.748394 6.878852 3.182272 10.375196 6.761313 16 C 4.757591 6.437140 1.302970 8.885012 6.016462 17 C 6.084714 8.072175 2.305146 7.760261 7.402782 18 C 5.281870 7.385506 1.379650 6.862024 6.589016 19 C 8.207734 10.362473 6.482006 1.159868 9.081847 20 C 5.646664 7.874065 2.463317 5.387436 6.877718 21 C 6.531764 8.782660 3.726331 4.831209 7.724896 22 C 7.239135 9.494596 4.871028 3.508711 8.326652 23 C 7.163041 9.378770 5.079508 2.595291 8.156296 24 C 6.363409 8.530916 4.247544 3.509230 7.354426 25 C 5.554174 7.739609 2.868490 4.831982 6.674750 26 C 3.992541 4.275658 4.420519 11.307963 4.589240 27 C 4.332392 4.331943 5.187296 11.481506 4.664540 28 C 5.394015 4.861269 6.538351 12.795949 5.475144 29 C 6.087877 5.318279 7.208762 13.881092 6.152452 30 C 5.851873 5.268623 6.681897 13.747071 6.095309 31 C 4.872688 4.765877 5.351246 12.525797 5.362381 32 H 2.099312 2.151381 6.394581 9.639595 1.080842 33 H 3.231542 2.148778 6.124229 12.220768 3.147861 34 H 3.267474 5.017127 1.925724 8.129053 4.390564 35 H 5.106446 6.100788 3.316511 10.930671 6.141601 36 H 6.956524 8.970004 3.347933 7.718682 8.263728 37 H 6.897236 9.102202 4.065817 5.634874 8.115480 38 H 8.057625 10.296824 5.827834 3.491386 9.115165 39 H 6.624374 8.679211 4.887651 3.492259 7.493414 40 H 5.166254 7.237086 2.525518 5.645483 6.257381 41 H 4.125343 4.412138 4.937490 10.680432 4.472122 42 H 7.023869 6.024975 8.283462 14.883554 6.960046 43 H 6.650965 5.945714 7.440735 14.656881 6.868695 44 H 3.262788 3.968667 4.036846 10.875038 4.124967 45 H 2.522764 4.196157 2.737614 9.113415 3.756314 46 H 5.645346 6.910568 3.002160 9.651492 6.643465 47 H 6.656411 7.875522 3.486566 10.576443 7.732445 48 H 6.074519 6.860993 4.184785 11.331438 6.938689 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346209 1.553551 0.000000 14 C 4.760527 2.549247 1.563831 0.000000 15 C 5.839244 3.921323 2.560290 1.535517 0.000000 16 C 5.443130 2.968074 2.521205 1.506485 2.487521 17 C 7.220891 4.774943 4.810185 3.917142 4.683955 18 C 6.668597 4.355321 4.256159 3.668870 4.359655 19 C 10.330642 8.891797 8.888713 8.909289 9.277125 20 C 7.372829 5.318792 5.261103 4.931368 5.495100 21 C 8.341332 6.338649 6.491774 6.137507 6.787100 22 C 9.212245 7.410209 7.553796 7.333972 7.902551 23 C 9.215848 7.603584 7.587485 7.528038 7.942559 24 C 8.348915 6.779922 6.569551 6.589156 6.879279 25 C 7.384703 5.594770 5.322035 5.229795 5.568179 26 C 3.218325 2.512419 1.526215 2.538105 3.003475 27 C 3.606171 3.567805 2.533170 3.629266 3.682306 28 C 4.237646 4.702570 3.806450 4.778952 4.684905 29 C 4.539504 5.064432 4.351043 5.133811 5.126034 30 C 4.231992 4.383439 3.849073 4.427619 4.658689 31 C 3.575044 3.107889 2.562989 3.125096 3.624934 32 H 3.131939 4.461795 5.200847 6.636525 7.615841 33 H 1.080476 2.854823 3.539231 4.812920 5.838330 34 H 4.375807 2.655595 1.924543 2.487724 3.075460 35 H 4.872442 2.749970 2.166468 1.092105 2.154474 36 H 8.144808 5.732931 5.869203 4.953811 5.683869 37 H 8.579351 6.487973 6.781037 6.303464 7.067058 38 H 10.039829 8.262479 8.510153 8.263337 8.882938 39 H 8.602630 7.243179 6.914263 7.064395 7.216346 40 H 6.852422 5.129392 4.619200 4.608386 4.789528 41 H 3.913613 3.807958 2.725462 3.871177 3.833170 42 H 5.362981 6.109015 5.433899 6.185454 6.093878 43 H 4.886588 5.066514 4.698361 5.102199 5.371700 44 H 2.733447 1.090362 2.190365 2.807764 4.226711 45 H 3.308984 1.090311 2.180513 2.762010 4.198779 46 H 6.023835 4.220634 2.781889 2.169546 1.092036 47 H 6.795300 4.715335 3.510895 2.171496 1.092344 48 H 5.800451 4.242353 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734866 6.613637 5.702161 0.000000 20 C 3.596576 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034765 2.503545 3.719570 1.400258 22 C 5.972911 4.411622 3.775458 2.453542 2.420883 23 C 6.316429 5.202700 4.266745 1.435424 2.792145 24 C 5.538503 4.939360 3.764806 2.453769 2.421025 25 C 4.155896 3.756640 2.486859 3.720075 1.399873 26 C 3.866644 6.243132 5.748526 10.258716 6.749535 27 C 4.882183 7.240852 6.554880 10.498124 7.363959 28 C 6.137853 8.534728 7.908917 11.833942 8.745471 29 C 6.585750 8.991443 8.551319 12.879556 9.539212 30 C 5.874221 8.214218 7.955368 12.693989 9.079923 31 C 4.527832 6.848400 6.598266 11.451298 7.747357 32 H 6.812703 8.022370 7.120165 8.897756 7.200352 33 H 5.697687 7.608900 7.193543 11.235563 8.050080 34 H 2.452592 4.194873 3.175121 7.071909 3.772058 35 H 2.120056 4.267349 4.329133 9.790007 5.699094 36 H 3.489687 1.079781 2.208798 6.611415 2.940090 37 H 4.822886 2.753565 2.729237 4.584724 2.161153 38 H 6.859490 5.077098 4.648593 2.675409 3.403666 39 H 6.179942 5.875690 4.633379 2.675766 3.403989 40 H 3.778718 4.023041 2.686532 4.593562 2.150956 41 H 4.904080 7.143389 6.283372 9.740148 6.905383 42 H 7.650932 10.059248 9.629155 13.898192 10.611104 43 H 6.517843 8.773351 8.654946 13.585799 9.854580 44 H 3.356185 5.095577 4.951194 9.787948 6.059483 45 H 2.579636 3.931051 3.509208 8.030000 4.423517 46 H 2.771820 4.805729 4.202350 8.590495 5.102825 47 H 2.697409 4.501023 4.416710 9.468544 5.611712 48 H 3.440362 5.716461 5.412475 10.249659 6.538471 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399697 0.000000 24 C 2.789275 2.426748 1.399152 0.000000 25 C 2.414420 2.789178 2.407555 1.386118 0.000000 26 C 8.005842 9.042389 8.997999 7.904706 6.702555 27 C 8.678806 9.581037 9.337509 8.131711 7.056580 28 C 10.062003 10.964330 10.698002 9.472048 8.421341 29 C 10.818297 11.820312 11.680846 10.510345 9.378133 30 C 10.293829 11.396399 11.419528 10.343128 9.121277 31 C 8.937358 10.064372 10.147698 9.121942 7.867679 32 H 7.958745 8.392498 8.116721 7.367752 6.879337 33 H 9.047114 10.005600 10.068150 9.183569 8.136034 34 H 5.091491 5.978200 5.818187 4.709139 3.526677 35 H 6.793391 8.061473 8.385696 7.534682 6.162445 36 H 2.942652 4.262005 5.272422 5.281553 4.281342 37 H 1.084394 2.133391 3.385682 3.873434 3.402006 38 H 2.146829 1.083860 2.157614 3.408533 3.873013 39 H 3.873249 3.408641 2.157053 1.083981 2.147629 40 H 3.395716 3.872729 3.390732 2.142425 1.083569 41 H 8.238910 9.026211 8.650750 7.392211 6.418923 42 H 11.896293 12.887160 12.719681 11.529530 10.419250 43 H 11.021498 12.176241 12.282717 11.252644 9.998051 44 H 6.996794 8.149150 8.469507 7.717637 6.493473 45 H 5.341814 6.429232 6.724748 6.024415 4.851711 46 H 6.461565 7.448729 7.319106 6.159460 4.927970 47 H 6.817034 7.974636 8.117538 7.145080 5.828693 48 H 7.844099 8.946242 8.938065 7.824683 6.542603 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384945 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394884 2.378959 2.720485 2.394076 1.384315 32 H 5.559253 5.492078 6.269253 7.036564 7.090146 33 H 3.050271 3.544626 3.919406 3.900445 3.445968 34 H 3.196751 3.609160 4.993491 5.876985 5.634909 35 H 2.758516 4.040222 4.998757 5.055835 4.099591 36 H 7.296787 8.316049 9.604896 10.031252 9.209552 37 H 8.304569 9.118250 10.487082 11.129008 10.480209 38 H 10.013711 10.597177 11.981354 12.807212 12.337580 39 H 8.131733 8.174292 9.461560 10.592649 10.567061 40 H 5.898149 6.137379 7.480395 8.486071 8.320229 41 H 2.146051 1.081635 2.145981 3.402899 3.867491 42 H 3.908209 3.404897 2.147716 1.083161 2.162212 43 H 3.410132 3.868855 3.377244 2.162192 1.083384 44 H 2.752834 3.993125 4.928716 4.988007 4.059289 45 H 3.461360 4.469101 5.690033 6.121685 5.431057 46 H 3.332389 3.678409 4.770574 5.475981 5.248134 47 H 4.010126 4.742980 5.666650 5.989802 5.425319 48 H 2.668721 3.205910 3.956616 4.270768 3.875365 31 32 33 34 35 31 C 0.000000 32 H 6.399154 0.000000 33 H 2.983719 4.162756 0.000000 34 H 4.434740 5.026390 4.940774 0.000000 35 H 2.823944 7.125599 4.717516 3.490633 0.000000 36 H 7.846075 8.836547 8.537640 5.235122 5.212416 37 H 9.101561 8.416482 9.218595 5.621966 6.806310 38 H 10.990907 9.139020 10.837248 6.998919 8.928226 39 H 9.422362 7.415597 9.463916 4.995829 8.072158 40 H 7.124655 6.526263 7.563988 2.752182 5.623877 41 H 3.367026 5.154265 4.127899 3.169624 4.522700 42 H 3.386796 7.794885 4.662436 6.930408 6.063109 43 H 2.135612 7.882662 3.961411 6.556476 4.572295 44 H 2.821864 5.161069 2.695789 3.633820 2.562420 45 H 4.113926 4.605659 3.796526 2.540034 3.070390 46 H 4.258851 7.390170 6.180664 2.647550 3.061409 47 H 4.432525 8.586665 6.758133 3.888611 2.512404 48 H 3.076562 7.833213 5.640888 3.742608 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726896 2.457341 0.000000 39 H 6.291905 4.957374 4.303539 0.000000 40 H 4.747528 4.298137 4.956573 2.472075 0.000000 41 H 8.219124 8.789857 10.064662 7.332308 5.455024 42 H 11.095176 12.212077 13.878569 11.571060 9.507481 43 H 9.719646 11.124190 13.085662 11.528963 9.238512 44 H 5.985653 7.000172 8.945321 8.242351 6.075990 45 H 4.836553 5.447528 7.241216 6.598959 4.561473 46 H 5.816584 6.899050 8.475654 6.380711 4.040643 47 H 5.392989 7.007428 8.908434 7.556089 5.157894 48 H 6.714277 8.125820 9.936730 8.085700 5.700185 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475951 5.984965 4.539072 0.000000 45 H 4.538463 7.176855 6.087651 1.771928 0.000000 46 H 3.518057 6.435831 6.082543 4.762074 4.411498 47 H 4.911885 6.909227 6.005710 4.906649 4.853123 48 H 3.563972 5.171979 4.573512 4.424014 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319001 0.0729718 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720211921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295647649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000013 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2266 859. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001233 0.000002272 0.000001040 2 9 0.000000064 0.000002090 0.000001787 3 9 -0.000002313 -0.000000585 -0.000000337 4 8 -0.000001346 -0.000000818 0.000000658 5 7 0.000002495 -0.000000701 0.000000053 6 7 0.000001793 -0.000001544 0.000000281 7 7 0.000001080 -0.000001802 -0.000000587 8 7 0.000000295 0.000001006 -0.000000632 9 7 0.000000143 -0.000003071 -0.000001939 10 6 0.000001782 -0.000001721 -0.000001007 11 6 0.000001671 0.000000811 -0.000000211 12 6 0.000001098 0.000000565 0.000000689 13 6 -0.000000055 -0.000000947 0.000000715 14 6 0.000000209 0.000002138 0.000001040 15 6 -0.000002213 0.000000933 0.000000525 16 6 -0.000001166 0.000000653 -0.000000381 17 6 -0.000000052 0.000000930 0.000001262 18 6 -0.000000420 0.000000033 0.000001478 19 6 0.000000318 -0.000002818 -0.000001529 20 6 0.000000149 -0.000000191 -0.000000423 21 6 0.000000380 -0.000000336 -0.000000170 22 6 -0.000000411 -0.000000521 -0.000000385 23 6 -0.000000100 -0.000001809 -0.000000864 24 6 -0.000000774 -0.000001774 -0.000001958 25 6 -0.000000826 -0.000000724 -0.000000662 26 6 0.000000094 0.000000437 0.000000230 27 6 -0.000000436 -0.000000316 -0.000000765 28 6 -0.000000969 0.000000560 -0.000001126 29 6 -0.000000345 0.000000525 0.000000551 30 6 0.000000034 0.000001418 0.000000595 31 6 -0.000000738 0.000001630 -0.000000304 32 1 0.000002426 -0.000002460 -0.000000804 33 1 0.000002088 -0.000000101 0.000000479 34 1 -0.000000289 0.000000118 -0.000000802 35 1 -0.000000235 0.000001963 0.000001080 36 1 0.000000553 0.000001507 0.000001135 37 1 0.000000857 0.000000126 0.000000227 38 1 0.000001021 -0.000001111 -0.000000437 39 1 -0.000000808 -0.000002322 -0.000001641 40 1 -0.000000908 -0.000001022 -0.000000878 41 1 -0.000001206 -0.000000557 -0.000000525 42 1 -0.000001020 0.000000698 0.000000434 43 1 -0.000000168 0.000001862 0.000001248 44 1 0.000001536 0.000000679 0.000000823 45 1 0.000001119 0.000000122 0.000000578 46 1 -0.000001823 0.000000898 0.000000211 47 1 -0.000001951 0.000001826 0.000000634 48 1 -0.000001869 0.000001449 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001570 RMS 0.000000323 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 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 3.23D-11 DEPred=-1.06D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00155 0.00391 0.00414 0.00668 Eigenvalues --- 0.00769 0.00861 0.01194 0.01248 0.01493 Eigenvalues --- 0.01513 0.01581 0.01694 0.01794 0.01916 Eigenvalues --- 0.02010 0.02042 0.02089 0.02138 0.02148 Eigenvalues --- 0.02176 0.02250 0.02271 0.02375 0.02423 Eigenvalues --- 0.02498 0.02520 0.02666 0.02805 0.02877 Eigenvalues --- 0.03119 0.03320 0.03869 0.04192 0.04410 Eigenvalues --- 0.04706 0.04917 0.05123 0.05343 0.05484 Eigenvalues --- 0.05537 0.05831 0.06336 0.06699 0.07187 Eigenvalues --- 0.07574 0.08165 0.08703 0.09875 0.11191 Eigenvalues --- 0.11497 0.12114 0.12540 0.12879 0.13399 Eigenvalues --- 0.13848 0.13990 0.14525 0.14889 0.15131 Eigenvalues --- 0.15470 0.15699 0.15846 0.16114 0.16923 Eigenvalues --- 0.17735 0.18168 0.18523 0.19015 0.19359 Eigenvalues --- 0.19957 0.20544 0.20951 0.21179 0.21670 Eigenvalues --- 0.22009 0.22275 0.22471 0.22918 0.23097 Eigenvalues --- 0.23838 0.23995 0.25355 0.25967 0.26259 Eigenvalues --- 0.27242 0.27901 0.28682 0.29753 0.30106 Eigenvalues --- 0.30273 0.30833 0.32145 0.32879 0.33435 Eigenvalues --- 0.33823 0.34093 0.34326 0.34543 0.34769 Eigenvalues --- 0.35041 0.35238 0.35443 0.35519 0.35579 Eigenvalues --- 0.35743 0.35893 0.36005 0.36139 0.36426 Eigenvalues --- 0.36705 0.37571 0.38335 0.39596 0.40170 Eigenvalues --- 0.41030 0.41667 0.42005 0.43329 0.43550 Eigenvalues --- 0.44069 0.44840 0.45921 0.46490 0.47447 Eigenvalues --- 0.47678 0.47877 0.48260 0.49028 0.49708 Eigenvalues --- 0.50720 0.51079 0.51747 0.52487 0.57592 Eigenvalues --- 0.59567 0.63327 1.24290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-5.40292652D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02509 0.28574 0.18401 0.16020 0.34497 Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.560662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927826 6.677449 2 9 0 -2.006635 10.812457 2.835603 3 9 0 2.412494 9.468884 0.000275 4 8 0 1.072985 8.393389 4.471680 5 7 0 1.117147 11.170039 5.084238 6 7 0 2.152185 10.906914 5.913908 7 7 0 2.698866 12.551804 4.461775 8 7 0 -0.511453 7.358174 6.486298 9 7 0 3.789875 4.281613 11.978334 10 6 0 3.071504 11.760058 5.502137 11 6 0 1.463220 12.146011 4.227238 12 6 0 -0.104857 10.396222 5.145462 13 6 0 -0.064432 9.169050 4.193655 14 6 0 -1.365226 8.319595 4.372327 15 6 0 -1.373937 7.104420 3.433665 16 6 0 -1.499472 7.859419 5.800512 17 6 0 -2.209291 7.235669 8.040661 18 6 0 -0.890998 7.007038 7.765394 19 6 0 2.997851 4.743965 11.268247 20 6 0 0.109624 6.428807 8.681398 21 6 0 -0.108413 6.398263 10.064239 22 6 0 0.832822 5.843367 10.916329 23 6 0 2.017472 5.315905 10.389508 24 6 0 2.251201 5.348640 9.010403 25 6 0 1.300497 5.902365 8.167272 26 6 0 0.062700 9.652302 2.751559 27 6 0 1.188240 9.325196 1.997432 28 6 0 1.313642 9.799302 0.701839 29 6 0 0.353455 10.599921 0.105921 30 6 0 -0.775101 10.932400 0.846877 31 6 0 -0.898902 10.457703 2.141351 32 1 0 4.042819 11.817492 5.972743 33 1 0 0.793212 12.525523 3.469288 34 1 0 0.904147 7.946043 5.320581 35 1 0 -2.219753 8.957273 4.136015 36 1 0 -2.757818 7.022069 8.945879 37 1 0 -1.011563 6.825377 10.485907 38 1 0 0.658242 5.825198 11.985883 39 1 0 3.169864 4.940092 8.605233 40 1 0 1.475268 5.924000 7.098109 41 1 0 1.961435 8.705066 2.430495 42 1 0 0.486023 10.953355 -0.909337 43 1 0 -1.558332 11.555709 0.432442 44 1 0 -0.946309 11.045128 4.900988 45 1 0 -0.210039 10.061573 6.177802 46 1 0 -0.494887 6.482321 3.614796 47 1 0 -2.270652 6.503226 3.600050 48 1 0 -1.365169 7.426848 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649057 4.244137 4.790035 0.000000 5 N 5.472009 3.865519 5.515300 2.843759 0.000000 6 N 5.994167 5.175004 6.091531 3.092330 1.352365 7 N 7.660730 5.273662 5.430598 4.464975 2.190565 8 N 2.553176 5.243588 7.421123 2.764200 4.375891 9 N 9.348824 12.642823 13.125504 8.979869 10.105565 10 C 7.269426 5.813420 5.996187 4.048503 2.083813 11 C 6.607100 3.969245 5.092676 3.780768 1.344149 12 C 4.096443 3.020838 5.802583 2.419222 1.447699 13 C 4.035578 2.883963 4.879498 1.404516 2.488619 14 C 2.848937 2.997880 5.891254 2.441351 3.846299 15 C 3.717691 3.808875 5.631689 2.954038 5.045706 16 C 1.733227 4.215250 7.178900 2.944224 4.280181 17 C 1.717993 6.318791 9.539180 4.985106 5.940109 18 C 2.539595 6.326824 8.790382 4.077714 5.343390 19 C 8.191563 11.531738 12.232526 7.950895 9.114463 20 C 3.986055 7.607119 9.481939 4.744405 6.036053 21 C 4.704282 8.679950 10.819753 6.054168 7.005159 22 C 6.078598 9.902147 11.610339 6.934970 7.903642 23 C 6.760585 10.171873 11.195509 6.736739 7.951563 24 C 6.292508 9.279581 9.908826 5.590948 7.112632 25 C 4.975487 7.966983 8.980892 4.462551 6.106316 26 C 5.265285 2.373851 3.622808 2.358888 2.976033 27 C 6.429407 3.622389 2.346930 2.646403 3.596786 28 C 7.599788 4.074760 1.344933 4.030658 4.595972 29 C 7.843678 3.614742 2.351606 4.944326 5.068718 30 C 6.923998 2.342241 3.608237 4.795956 4.646752 31 C 5.600122 1.354588 4.065380 3.685128 3.637645 32 H 8.070173 6.888224 6.621502 4.774682 3.125411 33 H 6.765049 3.342947 4.898895 4.261173 2.133151 34 H 4.126564 4.781642 5.735836 0.974299 3.239657 35 H 2.848934 2.275565 6.230876 3.357494 4.114651 36 H 2.453863 7.229578 10.618045 6.047647 6.865368 37 H 4.432326 8.684131 11.342873 6.555527 7.251587 38 H 6.777277 10.756484 12.649452 7.951784 8.741316 39 H 7.114969 9.724682 9.753403 5.780002 7.444682 40 H 4.914972 7.361360 7.988983 3.627374 5.630706 41 H 6.571630 4.511185 2.587052 2.247870 3.719041 42 H 8.877847 4.500863 2.596602 5.987762 6.030607 43 H 7.363402 2.555110 4.506558 5.765375 5.380162 44 H 4.130616 2.333290 6.146795 3.360591 2.075339 45 H 3.542165 3.868059 6.737270 2.709215 2.045971 46 H 4.208264 4.652160 5.516990 2.616228 5.170358 47 H 3.467208 4.384468 6.609491 3.938574 5.954757 48 H 4.613233 3.474522 4.914459 3.348399 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473942 6.432623 0.000000 9 N 9.129836 11.228758 7.624245 0.000000 10 C 1.320060 1.359439 5.760446 9.918887 0.000000 11 C 2.203381 1.321552 5.650316 11.284572 2.088278 12 C 2.438351 3.602059 3.345579 9.962204 3.475131 13 C 3.300430 4.376155 2.955556 9.967143 4.273119 14 C 4.630645 5.868257 2.474294 10.036519 5.726939 15 C 5.748400 6.878861 3.182269 10.375189 6.761323 16 C 4.757593 6.437138 1.302970 8.885008 6.016464 17 C 6.084702 8.072158 2.305148 7.760264 7.402770 18 C 5.281855 7.385489 1.379651 6.862024 6.589002 19 C 8.207682 10.362423 6.482002 1.159868 9.081796 20 C 5.646636 7.874039 2.463316 5.387436 6.877694 21 C 6.531729 8.782624 3.726329 4.831213 7.724862 22 C 7.239092 9.494552 4.871026 3.508717 8.326609 23 C 7.162997 9.378728 5.079505 2.595292 8.156254 24 C 6.363372 8.530885 4.247540 3.509227 7.354394 25 C 5.554145 7.739585 2.868486 4.831980 6.674726 26 C 3.992550 4.275667 4.420515 11.307940 4.589250 27 C 4.332413 4.331972 5.187297 11.481490 4.664567 28 C 5.394036 4.861300 6.538352 12.795935 5.475172 29 C 6.087889 5.318296 7.208759 13.881073 6.152467 30 C 5.851877 5.268625 6.681892 13.747047 6.095313 31 C 4.872691 4.765875 5.351240 12.525772 5.362382 32 H 2.099312 2.151382 6.394580 9.639532 1.080843 33 H 3.231543 2.148776 6.124214 12.220716 3.147860 34 H 3.267476 5.017131 1.925723 8.129030 4.390571 35 H 5.106451 6.100786 3.316510 10.930663 6.141603 36 H 6.956508 8.969982 3.347934 7.718690 8.263710 37 H 6.897204 9.102165 4.065815 5.634881 8.115447 38 H 8.057579 10.296775 5.827833 3.491395 9.115117 39 H 6.624339 8.679184 4.887648 3.492251 7.493384 40 H 5.166235 7.237074 2.525515 5.645479 6.257369 41 H 4.125371 4.412176 4.937493 10.680419 4.472159 42 H 7.023883 6.024995 8.283460 14.883536 6.960063 43 H 6.650966 5.945710 7.440728 14.656856 6.868693 44 H 3.262786 3.968663 4.036823 10.874989 4.124964 45 H 2.522765 4.196156 2.737588 9.113365 3.756314 46 H 5.645346 6.910575 3.002152 9.651480 6.643470 47 H 6.656418 7.875530 3.486566 10.576444 7.732454 48 H 6.074527 6.861006 4.184782 11.331427 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346214 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839251 3.921323 2.560290 1.535518 0.000000 16 C 5.443125 2.968065 2.521202 1.506484 2.487518 17 C 7.220872 4.774926 4.810181 3.917144 4.683957 18 C 6.668578 4.355299 4.256152 3.668870 4.359655 19 C 10.330595 8.891755 8.888690 8.909281 9.277120 20 C 7.372800 5.318762 5.261090 4.931365 5.495098 21 C 8.341296 6.338616 6.491760 6.137504 6.787099 22 C 9.212202 7.410171 7.553779 7.333968 7.902550 23 C 9.215807 7.603546 7.587466 7.528032 7.942555 24 C 8.348883 6.779887 6.569532 6.589148 6.879273 25 C 7.384677 5.594738 5.322019 5.229788 5.568174 26 C 3.218333 2.512422 1.526216 2.538104 3.003481 27 C 3.606195 3.567813 2.533173 3.629263 3.682304 28 C 4.237671 4.702578 3.806453 4.778949 4.684906 29 C 4.539519 5.064437 4.351046 5.133808 5.126041 30 C 4.231994 4.383441 3.849075 4.427618 4.658703 31 C 3.575043 3.107889 2.562991 3.125096 3.624948 32 H 3.131939 4.461795 5.200857 6.636532 7.615852 33 H 1.080476 2.854823 3.539234 4.812917 5.838336 34 H 4.375808 2.655585 1.924540 2.487726 3.075459 35 H 4.872439 2.749971 2.166467 1.092105 2.154476 36 H 8.144785 5.732912 5.869198 4.953813 5.683873 37 H 8.579314 6.487942 6.781024 6.303461 7.067057 38 H 10.039782 8.262441 8.510136 8.263333 8.882938 39 H 8.602601 7.243146 6.914244 7.064388 7.216339 40 H 6.852406 5.129365 4.619186 4.608380 4.789520 41 H 3.913643 3.807967 2.725464 3.871173 3.833162 42 H 5.362998 6.109021 5.433901 6.185450 6.093884 43 H 4.886585 5.066514 4.698362 5.102198 5.371716 44 H 2.733443 1.090361 2.190364 2.807757 4.226710 45 H 3.308984 1.090311 2.180513 2.762007 4.198774 46 H 6.023840 4.220625 2.781884 2.169544 1.092036 47 H 6.795306 4.715335 3.510896 2.171498 1.092344 48 H 5.800463 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034765 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756640 2.486857 3.720074 1.399873 26 C 3.866643 6.243129 5.748522 10.258697 6.749527 27 C 4.882183 7.240853 6.554881 10.498113 7.363958 28 C 6.137852 8.534728 7.908918 11.833933 8.745471 29 C 6.585747 8.991439 8.551316 12.879542 9.539207 30 C 5.874217 8.214211 7.955362 12.693970 9.079913 31 C 4.527828 6.848394 6.598259 11.451277 7.747345 32 H 6.812709 8.022361 7.120155 8.897703 7.200331 33 H 5.697678 7.608879 7.193523 11.235517 8.050052 34 H 2.452595 4.194873 3.175120 7.071890 3.772050 35 H 2.120056 4.267352 4.329134 9.790000 5.699092 36 H 3.489689 1.079781 2.208798 6.611421 2.940092 37 H 4.822886 2.753564 2.729235 4.584729 2.161153 38 H 6.859490 5.077100 4.648593 2.675414 3.403667 39 H 6.179938 5.875689 4.633378 2.675762 3.403989 40 H 3.778714 4.023040 2.686532 4.593560 2.150957 41 H 4.904081 7.143392 6.283377 9.740141 6.905386 42 H 7.650928 10.059244 9.629152 13.898179 10.611099 43 H 6.517838 8.773341 8.654938 13.585778 9.854567 44 H 3.356170 5.095552 4.951167 9.787903 6.059448 45 H 2.579626 3.931029 3.509179 8.029953 4.423479 46 H 2.771812 4.805726 4.202345 8.590485 5.102819 47 H 2.697407 4.501029 4.416714 9.468546 5.611715 48 H 3.440359 5.716463 5.412475 10.249650 6.538467 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005831 9.042375 8.997985 7.904694 6.702545 27 C 8.678802 9.581032 9.337503 8.131706 7.056577 28 C 10.062000 10.964325 10.697997 9.472046 8.421340 29 C 10.818288 11.820302 11.680837 10.510338 9.378129 30 C 10.293815 11.396383 11.419513 10.343116 9.121269 31 C 8.937342 10.064354 10.147681 9.121928 7.867667 32 H 7.958713 8.392455 8.116679 7.367722 6.879317 33 H 9.047078 10.005559 10.068110 9.183537 8.136007 34 H 5.091482 5.978188 5.818172 4.709123 3.526663 35 H 6.793388 8.061469 8.385691 7.534675 6.162439 36 H 2.942653 4.262008 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026211 8.650748 7.392209 6.418923 42 H 11.896285 12.887150 12.719673 11.529525 10.419246 43 H 11.021481 12.176222 12.282699 11.252630 9.998040 44 H 6.996755 8.149108 8.469465 7.717600 6.493439 45 H 5.341775 6.429188 6.724703 6.024374 4.851672 46 H 6.461559 7.448723 7.319098 6.159449 4.927960 47 H 6.817039 7.974641 8.117541 7.145078 5.828692 48 H 7.844096 8.946239 8.938058 7.824674 6.542595 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559264 5.492108 6.269284 7.036582 7.090151 33 H 3.050276 3.544644 3.919427 3.900458 3.445967 34 H 3.196753 3.609168 4.993500 5.876991 5.634913 35 H 2.758510 4.040213 4.998746 5.055824 4.099583 36 H 7.296784 8.316050 9.604895 10.031247 9.209544 37 H 8.304558 9.118247 10.487077 11.128997 10.480194 38 H 10.013697 10.597171 11.981348 12.807200 12.337562 39 H 8.131721 8.174289 9.461560 10.592645 10.567052 40 H 5.898142 6.137379 7.480398 8.486071 8.320225 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752836 3.993131 4.928723 4.988012 4.059290 45 H 3.461363 4.469108 5.690041 6.121690 5.431059 46 H 3.332395 3.678412 4.770582 5.475995 5.248151 47 H 4.010131 4.742977 5.666649 5.989808 5.425332 48 H 2.668728 3.205902 3.956613 4.270777 3.875385 31 32 33 34 35 31 C 0.000000 32 H 6.399156 0.000000 33 H 2.983714 4.162756 0.000000 34 H 4.434742 5.026400 4.940773 0.000000 35 H 2.823938 7.125604 4.717509 3.490636 0.000000 36 H 7.846067 8.836532 8.537615 5.235122 5.212420 37 H 9.101544 8.416451 9.218558 5.621959 6.806308 38 H 10.990888 9.138971 10.837202 6.998907 8.928224 39 H 9.422349 7.415570 9.463888 4.995813 8.072151 40 H 7.124648 6.526256 7.563970 2.752170 5.623871 41 H 3.367027 5.154306 4.127920 3.169633 4.522692 42 H 3.386795 7.794906 4.662450 6.930414 6.063097 43 H 2.135611 7.882662 3.961406 6.556478 4.572287 44 H 2.821863 5.161066 2.695787 3.633810 2.562417 45 H 4.113927 4.605659 3.796526 2.540021 3.070395 46 H 4.258865 7.390178 6.180668 2.647542 3.061409 47 H 4.432538 8.586676 6.758138 3.888611 2.512409 48 H 3.076584 7.833226 5.640900 3.742604 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291907 4.957375 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789858 10.064661 7.332307 5.455026 42 H 11.095170 12.212066 13.878557 11.571058 9.507482 43 H 9.719634 11.124170 13.085640 11.528953 9.238506 44 H 5.985626 7.000134 8.945277 8.242316 6.075963 45 H 4.836530 5.447492 7.241173 6.598919 4.561440 46 H 5.816583 6.899044 8.475649 6.380700 4.040632 47 H 5.392997 7.007432 8.908442 7.556087 5.157890 48 H 6.714282 8.125818 9.936728 8.085689 5.700175 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475957 5.984971 4.539072 0.000000 45 H 4.538471 7.176860 6.087652 1.771928 0.000000 46 H 3.518050 6.435845 6.082562 4.762066 4.411483 47 H 4.911875 6.909232 6.005725 4.906648 4.853119 48 H 3.563954 5.171986 4.573536 4.424021 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318996 0.0729721 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729497285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304933090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3673 3672. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001974 0.000001362 2 9 0.000000437 0.000001876 0.000001227 3 9 -0.000001552 -0.000000516 -0.000000662 4 8 -0.000000508 -0.000000326 -0.000000278 5 7 0.000001633 -0.000000388 -0.000000058 6 7 0.000001562 -0.000001169 -0.000000340 7 7 0.000002139 -0.000001483 -0.000000434 8 7 -0.000000222 0.000000340 0.000000429 9 7 -0.000000171 -0.000003166 -0.000001961 10 6 0.000002193 -0.000001740 -0.000000643 11 6 0.000001814 -0.000000561 0.000000048 12 6 0.000001075 0.000000359 0.000000622 13 6 -0.000000091 0.000000499 0.000000281 14 6 -0.000000692 0.000001137 0.000000607 15 6 -0.000001643 0.000001438 0.000000485 16 6 -0.000000174 0.000001170 0.000000800 17 6 0.000000186 0.000001279 0.000000761 18 6 -0.000000054 0.000000544 -0.000000064 19 6 0.000000068 -0.000002502 -0.000001469 20 6 -0.000000062 -0.000000333 -0.000000216 21 6 0.000000552 -0.000000363 0.000000068 22 6 0.000000167 -0.000001037 -0.000000539 23 6 0.000000009 -0.000001808 -0.000001353 24 6 -0.000000536 -0.000001691 -0.000001209 25 6 -0.000000567 -0.000001005 -0.000000795 26 6 -0.000000358 0.000000608 0.000000159 27 6 -0.000000887 -0.000000009 -0.000000190 28 6 -0.000001028 -0.000000101 -0.000000202 29 6 -0.000000926 0.000000791 0.000000303 30 6 -0.000000382 0.000001235 0.000000844 31 6 -0.000000075 0.000001133 0.000000664 32 1 0.000002298 -0.000002436 -0.000001026 33 1 0.000001688 -0.000000028 0.000000333 34 1 -0.000000432 -0.000000354 -0.000000327 35 1 -0.000000247 0.000001781 0.000001069 36 1 0.000000443 0.000001476 0.000000992 37 1 0.000001006 0.000000143 0.000000299 38 1 0.000000894 -0.000001108 -0.000000487 39 1 -0.000000995 -0.000002216 -0.000001636 40 1 -0.000000992 -0.000000904 -0.000000783 41 1 -0.000001095 -0.000000532 -0.000000632 42 1 -0.000000986 0.000000818 0.000000259 43 1 -0.000000070 0.000001874 0.000001178 44 1 0.000001327 0.000000903 0.000000839 45 1 0.000001243 0.000000231 0.000000379 46 1 -0.000002039 0.000000730 0.000000032 47 1 -0.000002016 0.000001941 0.000000765 48 1 -0.000001931 0.000001496 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000601 RMS 0.000000099 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 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -8.64D-12 DEPred=-7.56D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00031 0.00069 0.00209 0.00236 Eigenvalues --- 0.00470 0.00582 0.00682 0.00919 0.00962 Eigenvalues --- 0.01341 0.01456 0.01558 0.01623 0.01827 Eigenvalues --- 0.01872 0.01900 0.01997 0.02044 0.02121 Eigenvalues --- 0.02166 0.02195 0.02220 0.02312 0.02322 Eigenvalues --- 0.02370 0.02428 0.02529 0.02817 0.02968 Eigenvalues --- 0.03034 0.03456 0.03798 0.04054 0.04342 Eigenvalues --- 0.04607 0.04622 0.04963 0.05341 0.05365 Eigenvalues --- 0.05477 0.05730 0.06256 0.06258 0.07187 Eigenvalues --- 0.07605 0.07973 0.08483 0.09456 0.10461 Eigenvalues --- 0.10923 0.10996 0.11891 0.12413 0.12847 Eigenvalues --- 0.13025 0.13290 0.13967 0.14674 0.14796 Eigenvalues --- 0.15235 0.15637 0.15781 0.15803 0.16163 Eigenvalues --- 0.16610 0.16635 0.17366 0.17779 0.18444 Eigenvalues --- 0.18621 0.19741 0.20694 0.20776 0.21264 Eigenvalues --- 0.21731 0.22214 0.22455 0.22562 0.22978 Eigenvalues --- 0.23526 0.24214 0.24408 0.25288 0.25765 Eigenvalues --- 0.26925 0.27695 0.28390 0.29008 0.29808 Eigenvalues --- 0.29952 0.30735 0.31947 0.32235 0.32746 Eigenvalues --- 0.33452 0.33814 0.33987 0.34401 0.34528 Eigenvalues --- 0.34692 0.35003 0.35188 0.35359 0.35553 Eigenvalues --- 0.35623 0.35673 0.35908 0.36003 0.36296 Eigenvalues --- 0.36554 0.36916 0.37557 0.38236 0.38854 Eigenvalues --- 0.39900 0.41363 0.41876 0.42341 0.43099 Eigenvalues --- 0.43564 0.44045 0.45488 0.45775 0.46532 Eigenvalues --- 0.47076 0.47900 0.48545 0.48768 0.49625 Eigenvalues --- 0.49855 0.50824 0.52444 0.54163 0.57246 Eigenvalues --- 0.59493 0.62180 1.23887 Eigenvalue 1 is 7.58D-12 Eigenvector: D17 D18 D14 D15 D89 1 -0.24372 -0.23530 -0.23258 -0.22416 0.22365 D19 D16 D61 D58 D62 1 -0.21402 -0.20288 -0.16768 -0.16479 -0.16110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-6.08880338D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14858 0.05052 0.45083 0.36324 -0.01316 Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 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3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13914 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.233525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927849 6.677458 2 9 0 -2.006638 10.812434 2.835609 3 9 0 2.412525 9.468935 0.000297 4 8 0 1.072987 8.393380 4.471682 5 7 0 1.117137 11.170047 5.084218 6 7 0 2.152182 10.906939 5.913880 7 7 0 2.698840 12.551817 4.461720 8 7 0 -0.511451 7.358171 6.486299 9 7 0 3.789852 4.281567 11.978341 10 6 0 3.071491 11.760085 5.502088 11 6 0 1.463195 12.146009 4.227199 12 6 0 -0.104857 10.396218 5.145459 13 6 0 -0.064428 9.169039 4.193656 14 6 0 -1.365224 8.319589 4.372327 15 6 0 -1.373937 7.104405 3.433672 16 6 0 -1.499470 7.859421 5.800515 17 6 0 -2.209280 7.235696 8.040675 18 6 0 -0.890991 7.007047 7.765404 19 6 0 2.997836 4.743934 11.268255 20 6 0 0.109631 6.428809 8.681405 21 6 0 -0.108409 6.398263 10.064247 22 6 0 0.832818 5.843353 10.916337 23 6 0 2.017462 5.315882 10.389515 24 6 0 2.251197 5.348618 9.010412 25 6 0 1.300500 5.902355 8.167279 26 6 0 0.062703 9.652296 2.751561 27 6 0 1.188251 9.325207 1.997438 28 6 0 1.313660 9.799329 0.701851 29 6 0 0.353467 10.599942 0.105933 30 6 0 -0.775096 10.932406 0.846886 31 6 0 -0.898900 10.457696 2.141356 32 1 0 4.042809 11.817528 5.972684 33 1 0 0.793180 12.525504 3.469248 34 1 0 0.904143 7.946029 5.320581 35 1 0 -2.219751 8.957266 4.136014 36 1 0 -2.757806 7.022116 8.945898 37 1 0 -1.011558 6.825383 10.485912 38 1 0 0.658237 5.825179 11.985890 39 1 0 3.169856 4.940060 8.605244 40 1 0 1.475273 5.923991 7.098116 41 1 0 1.961449 8.705082 2.430501 42 1 0 0.486037 10.953385 -0.909321 43 1 0 -1.558330 11.555712 0.432452 44 1 0 -0.946321 11.045111 4.900997 45 1 0 -0.210023 10.061569 6.177800 46 1 0 -0.494897 6.482297 3.614824 47 1 0 -2.270663 6.503226 3.600044 48 1 0 -1.365143 7.426827 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904422 0.000000 3 F 8.728007 5.419685 0.000000 4 O 4.649049 4.244132 4.790037 0.000000 5 N 5.471993 3.865501 5.515258 2.843771 0.000000 6 N 5.994161 5.174985 6.091477 3.092342 1.352362 7 N 7.660715 5.273635 5.430510 4.464986 2.190566 8 N 2.553173 5.243573 7.421130 2.764197 4.375903 9 N 9.348825 12.642827 13.125523 8.979883 10.105617 10 C 7.269417 5.813394 5.996108 4.048513 2.083809 11 C 6.607078 3.969218 5.092607 3.780775 1.344151 12 C 4.096424 3.020830 5.802564 2.419226 1.447698 13 C 4.035568 2.883959 4.879497 1.404514 2.488620 14 C 2.848936 2.997864 5.891267 2.441351 3.846299 15 C 3.717697 3.808868 5.631727 2.954041 5.045711 16 C 1.733224 4.215231 7.178910 2.944222 4.280181 17 C 1.717995 6.318768 9.539188 4.985100 5.940101 18 C 2.539596 6.326809 8.790392 4.077712 5.343398 19 C 8.191564 11.531738 12.232543 7.950906 9.114509 20 C 3.986058 7.607109 9.481947 4.744404 6.036072 21 C 4.704284 8.679941 10.819760 6.054169 7.005181 22 C 6.078600 9.902143 11.610351 6.934976 7.903677 23 C 6.760586 10.171871 11.195524 6.736747 7.951604 24 C 6.292513 9.279582 9.908844 5.590959 7.112673 25 C 4.975492 7.966978 8.980906 4.462555 6.106346 26 C 5.265276 2.373849 3.622807 2.358890 2.976019 27 C 6.429407 3.622388 2.346929 2.646407 3.596764 28 C 7.599791 4.074762 1.344932 4.030663 4.595937 29 C 7.843674 3.614745 2.351607 4.944329 5.068682 30 C 6.923988 2.342245 3.608238 4.795958 4.646720 31 C 5.600108 1.354589 4.065379 3.685127 3.637621 32 H 8.070167 6.888197 6.621414 4.774687 3.125406 33 H 6.765019 3.342916 4.898827 4.261176 2.133153 34 H 4.126553 4.781633 5.735841 0.974300 3.239680 35 H 2.848931 2.275548 6.230885 3.357494 4.114646 36 H 2.453863 7.229550 10.618051 6.047640 6.865354 37 H 4.432324 8.684117 11.342875 6.555525 7.251602 38 H 6.777279 10.756482 12.649463 7.951792 8.741354 39 H 7.114976 9.724688 9.753428 5.780018 7.444731 40 H 4.914980 7.361356 7.988999 3.627378 5.630733 41 H 6.571633 4.511182 2.587050 2.247875 3.719023 42 H 8.877845 4.500867 2.596604 5.987765 6.030568 43 H 7.363389 2.555113 4.506560 5.765376 5.380129 44 H 4.130575 2.333289 6.146790 3.360595 2.075340 45 H 3.542154 3.868057 6.737248 2.709208 2.045971 46 H 4.208253 4.652164 5.517057 2.616239 5.170375 47 H 3.467227 4.384444 6.609528 3.938583 5.954761 48 H 4.613246 3.474525 4.914484 3.348383 5.237524 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 4.473965 6.432640 0.000000 9 N 9.129907 11.228844 7.624252 0.000000 10 C 1.320060 1.359439 5.760468 9.918978 0.000000 11 C 2.203382 1.321552 5.650323 11.284635 2.088276 12 C 2.438346 3.602059 3.345579 9.962228 3.475126 13 C 3.300429 4.376151 2.955552 9.967155 4.273114 14 C 4.630650 5.868251 2.474294 10.036528 5.726938 15 C 5.748410 6.878859 3.182265 10.375187 6.761326 16 C 4.757602 6.437139 1.302971 8.885016 6.016470 17 C 6.084705 8.072156 2.305148 7.760263 7.402774 18 C 5.281875 7.385506 1.379655 6.862024 6.589024 19 C 8.207746 10.362498 6.482009 1.159868 9.081877 20 C 5.646668 7.874070 2.463321 5.387435 6.877731 21 C 6.531767 8.782664 3.726335 4.831211 7.724907 22 C 7.239144 9.494610 4.871034 3.508715 8.326672 23 C 7.163056 9.378794 5.079511 2.595292 8.156326 24 C 6.363430 8.530947 4.247549 3.509225 7.354463 25 C 5.554190 7.739630 2.868494 4.831979 6.674777 26 C 3.992533 4.275639 4.420513 11.307955 4.589224 27 C 4.332385 4.331926 5.187301 11.481510 4.664526 28 C 5.393994 4.861228 6.538358 12.795955 5.475109 29 C 6.087846 5.318221 7.208761 13.881091 6.152404 30 C 5.851841 5.268563 6.681890 13.747062 6.095260 31 C 4.872665 4.765834 5.351234 12.525783 5.362345 32 H 2.099309 2.151381 6.394603 9.639638 1.080842 33 H 3.231543 2.148776 6.124214 12.220770 3.147858 34 H 3.267506 5.017157 1.925716 8.129045 4.390599 35 H 5.106450 6.100772 3.316510 10.930672 6.141595 36 H 6.956506 8.969974 3.347935 7.718688 8.263708 37 H 6.897233 9.102197 4.065818 5.634881 8.115483 38 H 8.057634 10.296837 5.827841 3.491390 9.115184 39 H 6.624405 8.679256 4.887659 3.492248 7.493463 40 H 5.166275 7.237112 2.525523 5.645478 6.257413 41 H 4.125347 4.412139 4.937500 10.680440 4.472124 42 H 7.023836 6.024913 8.283462 14.883554 6.959993 43 H 6.650929 5.945648 7.440724 14.656868 6.868640 44 H 3.262782 3.968668 4.036809 10.875002 4.124962 45 H 2.522760 4.196159 2.737589 9.113380 3.756311 46 H 5.645365 6.910591 3.002132 9.651461 6.643489 47 H 6.656432 7.875526 3.486578 10.576459 7.732461 48 H 6.074517 6.860983 4.184772 11.331413 6.938681 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346208 1.553555 0.000000 14 C 4.760516 2.549245 1.563828 0.000000 15 C 5.839245 3.921328 2.560294 1.535520 0.000000 16 C 5.443119 2.968060 2.521198 1.506485 2.487519 17 C 7.220862 4.774910 4.810172 3.917146 4.683963 18 C 6.668584 4.355295 4.256148 3.668873 4.359658 19 C 10.330649 8.891775 8.888700 8.909289 9.277118 20 C 7.372820 5.318765 5.261089 4.931369 5.495099 21 C 8.341322 6.338622 6.491762 6.137510 6.787099 22 C 9.212243 7.410185 7.553786 7.333976 7.902550 23 C 9.215855 7.603563 7.587473 7.528039 7.942553 24 C 8.348928 6.779905 6.569541 6.589158 6.879274 25 C 7.384708 5.594750 5.322023 5.229796 5.568174 26 C 3.218306 2.512419 1.526217 2.538103 3.003491 27 C 3.606155 3.567805 2.533173 3.629270 3.682327 28 C 4.237611 4.702565 3.806454 4.778959 4.684937 29 C 4.539455 5.064424 4.351045 5.133812 5.126065 30 C 4.231938 4.383429 3.849075 4.427618 4.658720 31 C 3.575002 3.107881 2.562990 3.125091 3.624956 32 H 3.131936 4.461788 5.200849 6.636531 7.615855 33 H 1.080476 2.854823 3.539225 4.812898 5.838320 34 H 4.375826 2.655593 1.924537 2.487722 3.075452 35 H 4.872421 2.749971 2.166469 1.092105 2.154479 36 H 8.144768 5.732891 5.869188 4.953814 5.683881 37 H 8.579333 6.487943 6.781022 6.303463 7.067055 38 H 10.039827 8.262457 8.510144 8.263341 8.882937 39 H 8.602655 7.243170 6.914258 7.064401 7.216342 40 H 6.852432 5.129376 4.619189 4.608388 4.789523 41 H 3.913612 3.807960 2.725463 3.871182 3.833186 42 H 5.362931 6.109006 5.433901 6.185455 6.093910 43 H 4.886529 5.066502 4.698362 5.102195 5.371728 44 H 2.733449 1.090360 2.190368 2.807747 4.226708 45 H 3.308986 1.090310 2.180512 2.762013 4.198780 46 H 6.023850 4.220635 2.781894 2.169544 1.092037 47 H 6.795294 4.715338 3.510899 2.171501 1.092343 48 H 5.800439 4.242356 2.824883 2.173990 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226562 1.365994 0.000000 19 C 7.734870 6.613638 5.702160 0.000000 20 C 3.596580 2.537509 1.474674 4.227567 0.000000 21 C 4.716931 3.034764 2.503544 3.719570 1.400259 22 C 5.972917 4.411622 3.775458 2.453543 2.420884 23 C 6.316433 5.202699 4.266743 1.435424 2.792143 24 C 5.538508 4.939363 3.764808 2.453767 2.421025 25 C 4.155900 3.756645 2.486862 3.720074 1.399875 26 C 3.866640 6.243124 5.748521 10.258709 6.749528 27 C 4.882188 7.240855 6.554887 10.498129 7.363964 28 C 6.137859 8.534732 7.908925 11.833950 8.745478 29 C 6.585749 8.991437 8.551319 12.879556 9.539210 30 C 5.874214 8.214204 7.955361 12.693981 9.079913 31 C 4.527821 6.848383 6.598254 11.451285 7.747343 32 H 6.812716 8.022368 7.120180 8.897797 7.200372 33 H 5.697664 7.608862 7.193522 11.235563 8.050064 34 H 2.452589 4.194865 3.175115 7.071902 3.772049 35 H 2.120055 4.267352 4.329137 9.790008 5.699097 36 H 3.489689 1.079781 2.208798 6.611420 2.940096 37 H 4.822887 2.753558 2.729231 4.584728 2.161152 38 H 6.859497 5.077099 4.648594 2.675409 3.403668 39 H 6.179950 5.875694 4.633384 2.675759 3.403990 40 H 3.778724 4.023048 2.686539 4.593560 2.150959 41 H 4.904089 7.143397 6.283385 9.740159 6.905393 42 H 7.650931 10.059243 9.629156 13.898194 10.611103 43 H 6.517831 8.773330 8.654933 13.585787 9.854565 44 H 3.356147 5.095516 4.951146 9.787910 6.059436 45 H 2.579626 3.931017 3.509175 8.029965 4.423479 46 H 2.771801 4.805713 4.202328 8.590466 5.102799 47 H 2.697420 4.501054 4.416735 9.468562 5.611735 48 H 3.440361 5.716471 5.412474 10.249638 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407629 1.399696 0.000000 24 C 2.789277 2.426749 1.399153 0.000000 25 C 2.414423 2.789181 2.407554 1.386118 0.000000 26 C 8.005834 9.042383 8.997994 7.904705 6.702551 27 C 8.678809 9.581044 9.337517 8.131723 7.056589 28 C 10.062007 10.964337 10.698012 9.472063 8.421353 29 C 10.818292 11.820311 11.680848 10.510353 9.378139 30 C 10.293817 11.396390 11.419522 10.343128 9.121275 31 C 8.937342 10.064358 10.147687 9.121936 7.867671 32 H 7.958765 8.392528 8.116762 7.367799 6.879373 33 H 9.047097 10.005591 10.068148 9.183573 8.136029 34 H 5.091484 5.978196 5.818182 4.709135 3.526669 35 H 6.793394 8.061478 8.385698 7.534685 6.162447 36 H 2.942652 4.262006 5.272423 5.281559 4.281350 37 H 1.084394 2.133394 3.385683 3.873436 3.402007 38 H 2.146831 1.083860 2.157612 3.408534 3.873015 39 H 3.873250 3.408641 2.157052 1.083981 2.147631 40 H 3.395720 3.872733 3.390732 2.142425 1.083569 41 H 8.238920 9.026224 8.650764 7.392228 6.418937 42 H 11.896289 12.887159 12.719685 11.529540 10.419257 43 H 11.021480 12.176226 12.282706 11.252640 9.998044 44 H 6.996745 8.149107 8.469469 7.717606 6.493438 45 H 5.341779 6.429199 6.724714 6.024384 4.851677 46 H 6.461539 7.448702 7.319078 6.159434 4.927943 47 H 6.817058 7.974658 8.117556 7.145098 5.828712 48 H 7.844092 8.946232 8.938046 7.824662 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443026 2.785963 2.380714 1.390395 0.000000 31 C 1.394884 2.378958 2.720486 2.394076 1.384315 32 H 5.559236 5.492063 6.269215 7.036514 7.090095 33 H 3.050246 3.544603 3.919364 3.900388 3.445901 34 H 3.196753 3.609173 4.993505 5.876993 5.634913 35 H 2.758509 4.040218 4.998753 5.055826 4.099581 36 H 7.296775 8.316050 9.604897 10.031243 9.209533 37 H 8.304557 9.118249 10.487080 11.128996 10.480190 38 H 10.013706 10.597183 11.981360 12.807209 12.337569 39 H 8.131738 8.174312 9.461584 10.592667 10.567071 40 H 5.898149 6.137392 7.480413 8.486082 8.320233 41 H 2.146049 1.081635 2.145982 3.402898 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410133 3.868855 3.377245 2.162193 1.083384 44 H 2.752842 3.993134 4.928723 4.988011 4.059290 45 H 3.461358 4.469097 5.690026 6.121677 5.431050 46 H 3.332422 3.678459 4.770639 5.476042 5.248187 47 H 4.010133 4.742996 5.666674 5.989820 5.425333 48 H 2.668728 3.205909 3.956634 4.270798 3.875405 31 32 33 34 35 31 C 0.000000 32 H 6.399118 0.000000 33 H 2.983666 4.162753 0.000000 34 H 4.434739 5.026427 4.940783 0.000000 35 H 2.823933 7.125596 4.717484 3.490633 0.000000 36 H 7.846052 8.836535 8.537592 5.235113 5.212418 37 H 9.101539 8.416494 9.218570 5.621957 6.806311 38 H 10.990894 9.139049 10.837239 6.998916 8.928233 39 H 9.422364 7.415658 9.463932 4.995830 8.072164 40 H 7.124652 6.526303 7.563988 2.752174 5.623879 41 H 3.367025 5.154265 4.127890 3.169640 4.522699 42 H 3.386796 7.794829 4.662377 6.930417 6.063100 43 H 2.135612 7.882606 3.961341 6.556477 4.572282 44 H 2.821865 5.161061 2.695799 3.633810 2.562405 45 H 4.113921 4.605653 3.796531 2.540020 3.070404 46 H 4.258888 7.390195 6.180671 2.647534 3.061410 47 H 4.432532 8.586685 6.758112 3.888615 2.512403 48 H 3.076593 7.833204 5.640870 3.742583 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726897 2.457347 0.000000 39 H 6.291914 4.957376 4.303537 0.000000 40 H 4.747540 4.298138 4.956575 2.472077 0.000000 41 H 8.219132 8.789863 10.064674 7.332332 5.455041 42 H 11.095167 12.212065 13.878567 11.571081 9.507495 43 H 9.719619 11.124164 13.085645 11.528969 9.238513 44 H 5.985582 7.000117 8.945278 8.242330 6.075963 45 H 4.836511 5.447494 7.241187 6.598933 4.561443 46 H 5.816572 6.899021 8.475627 6.380690 4.040619 47 H 5.393024 7.007447 8.908457 7.556108 5.157913 48 H 6.714293 8.125814 9.936722 8.085678 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518450 0.000000 44 H 4.475959 5.984969 4.539070 0.000000 45 H 4.538457 7.176846 6.087644 1.771924 0.000000 46 H 3.518101 6.435896 6.082592 4.762069 4.411484 47 H 4.911901 6.909247 6.005720 4.906637 4.853130 48 H 3.563956 5.172010 4.573556 4.424022 4.756344 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774656 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): 0.2319011 0.0729718 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4738344320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4313779142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000002 0.000009 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3655 3551. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3661 3659. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 0.000001997 0.000002575 2 9 0.000000910 0.000002299 0.000000329 3 9 -0.000001273 -0.000000951 -0.000001487 4 8 -0.000000128 -0.000000405 -0.000000256 5 7 0.000000032 -0.000000034 -0.000002348 6 7 0.000003294 -0.000000292 -0.000000200 7 7 0.000001022 -0.000003305 0.000000470 8 7 -0.000000430 -0.000000404 0.000002580 9 7 -0.000000442 -0.000002351 -0.000002414 10 6 0.000003522 -0.000001625 -0.000000206 11 6 0.000002040 0.000000098 0.000000722 12 6 0.000001140 -0.000002042 0.000000645 13 6 -0.000001723 0.000002837 -0.000000781 14 6 -0.000000737 -0.000000456 0.000001090 15 6 -0.000000570 0.000002860 0.000001659 16 6 0.000000939 0.000000326 0.000001046 17 6 -0.000000274 0.000001482 0.000000206 18 6 0.000001661 0.000001353 -0.000002621 19 6 0.000000220 -0.000003827 -0.000001128 20 6 -0.000000299 -0.000000735 -0.000000164 21 6 0.000000670 -0.000000770 -0.000001090 22 6 -0.000000987 -0.000000190 -0.000001065 23 6 0.000001697 -0.000001907 -0.000000819 24 6 -0.000001436 -0.000001414 -0.000001709 25 6 -0.000001392 -0.000000404 -0.000000407 26 6 0.000000105 0.000000268 0.000000670 27 6 -0.000000155 -0.000000299 0.000000081 28 6 -0.000002308 0.000000159 0.000000299 29 6 -0.000000491 0.000001316 0.000000177 30 6 -0.000000315 0.000000377 0.000001588 31 6 -0.000001380 0.000001625 0.000000103 32 1 0.000002924 -0.000002125 -0.000000727 33 1 0.000001358 0.000000010 0.000000435 34 1 -0.000000166 -0.000000478 -0.000000124 35 1 -0.000000021 0.000001804 0.000000791 36 1 0.000000269 0.000001148 0.000001125 37 1 0.000001156 0.000000151 0.000000608 38 1 0.000000777 -0.000000902 -0.000000043 39 1 -0.000000767 -0.000002125 -0.000001854 40 1 -0.000001167 -0.000000951 -0.000000599 41 1 -0.000000941 -0.000000683 -0.000000563 42 1 -0.000001011 0.000000847 0.000000444 43 1 -0.000000048 0.000001979 0.000001115 44 1 0.000001005 0.000001420 0.000000123 45 1 0.000001425 0.000000298 0.000000952 46 1 -0.000002396 0.000000732 -0.000000237 47 1 -0.000002236 0.000001732 0.000000995 48 1 -0.000002016 0.000001558 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002993 RMS 0.000000534 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 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 7.14D-11 DEPred=-1.23D-11 R=-5.79D+00 Trust test=-5.79D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00100 0.00225 0.00314 0.00394 Eigenvalues --- 0.00524 0.00600 0.00874 0.01035 0.01224 Eigenvalues --- 0.01270 0.01509 0.01559 0.01752 0.01822 Eigenvalues --- 0.01899 0.01928 0.02061 0.02072 0.02111 Eigenvalues --- 0.02155 0.02207 0.02252 0.02291 0.02343 Eigenvalues --- 0.02363 0.02502 0.02586 0.02707 0.02769 Eigenvalues --- 0.02937 0.03183 0.03876 0.03913 0.04236 Eigenvalues --- 0.04371 0.04939 0.05051 0.05242 0.05406 Eigenvalues --- 0.05555 0.05751 0.06182 0.06678 0.06959 Eigenvalues --- 0.07621 0.07881 0.08254 0.08460 0.10324 Eigenvalues --- 0.10997 0.11331 0.11895 0.12247 0.13038 Eigenvalues --- 0.13334 0.13818 0.14118 0.14517 0.14986 Eigenvalues --- 0.15292 0.15546 0.15679 0.15848 0.16003 Eigenvalues --- 0.16790 0.17188 0.17923 0.18451 0.18964 Eigenvalues --- 0.19590 0.19675 0.20275 0.20871 0.21582 Eigenvalues --- 0.21760 0.22192 0.22401 0.22529 0.22810 Eigenvalues --- 0.23434 0.23637 0.24392 0.24804 0.26140 Eigenvalues --- 0.27565 0.27632 0.28059 0.29026 0.29806 Eigenvalues --- 0.30376 0.30801 0.31556 0.32196 0.32863 Eigenvalues --- 0.33336 0.33783 0.33952 0.34487 0.34640 Eigenvalues --- 0.34777 0.35058 0.35361 0.35365 0.35543 Eigenvalues --- 0.35614 0.35626 0.35736 0.36132 0.36333 Eigenvalues --- 0.36496 0.36882 0.37243 0.38734 0.39139 Eigenvalues --- 0.39502 0.40903 0.42211 0.42465 0.43242 Eigenvalues --- 0.43819 0.44685 0.45026 0.45625 0.47157 Eigenvalues --- 0.47319 0.47745 0.48289 0.48628 0.48934 Eigenvalues --- 0.49235 0.49989 0.50546 0.51936 0.57263 Eigenvalues --- 0.58398 0.62440 1.23306 Eigenvalue 1 is 2.21D-11 Eigenvector: D66 D64 D58 D18 D57 1 0.21058 0.20340 -0.19656 -0.19148 -0.18174 D89 D19 D17 D68 D59 1 0.18137 -0.17392 -0.16902 0.16640 -0.16373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-1.36501744D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02062 0.20409 0.14451 0.39409 0.23669 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55559 0.00000 0.00000 0.00000 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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0.00000 0.00001 2.04350 D51 -1.06624 0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13102 0.00000 0.00002 0.00000 0.00001 -2.13100 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00714 0.00000 -0.00002 0.00001 -0.00001 1.00713 D55 3.10358 0.00000 -0.00002 0.00001 -0.00001 3.10357 D56 -1.08913 0.00000 -0.00002 0.00001 -0.00001 -1.08914 D57 -1.13145 0.00000 -0.00002 0.00001 -0.00001 -1.13146 D58 0.96500 0.00000 -0.00002 0.00001 -0.00001 0.96499 D59 3.05547 0.00000 -0.00002 0.00001 -0.00001 3.05545 D60 3.08511 0.00000 -0.00002 0.00001 -0.00002 3.08510 D61 -1.10163 0.00000 -0.00002 0.00001 -0.00002 -1.10164 D62 0.98884 0.00000 -0.00003 0.00001 -0.00002 0.98882 D63 2.36969 0.00000 0.00001 0.00000 0.00001 2.36970 D64 -0.78752 0.00000 0.00000 -0.00001 0.00000 -0.78752 D65 -1.76453 0.00000 0.00001 0.00000 0.00001 -1.76452 D66 1.36144 0.00000 0.00000 -0.00001 0.00000 1.36144 D67 0.30966 0.00000 0.00001 0.00000 0.00001 0.30967 D68 -2.84755 0.00000 0.00000 -0.00001 0.00000 -2.84755 D69 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0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00001 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 -0.00001 0.00000 -0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10967 0.00000 -0.00001 0.00000 -0.00001 -3.10968 D102 0.02726 0.00000 -0.00001 0.00000 -0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02211 0.00000 0.00001 0.00000 0.00001 -0.02210 D106 3.10876 0.00000 0.00001 -0.00001 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13914 0.00000 0.00001 0.00000 0.00001 3.13914 D110 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00001 -3.13735 D113 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D114 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.773294D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927839 6.677456 2 9 0 -2.006640 10.812450 2.835594 3 9 0 2.412505 9.468891 0.000285 4 8 0 1.072986 8.393395 4.471683 5 7 0 1.117141 11.170047 5.084229 6 7 0 2.152185 10.906925 5.913894 7 7 0 2.698854 12.551813 4.461754 8 7 0 -0.511450 7.358179 6.486306 9 7 0 3.789871 4.281591 11.978329 10 6 0 3.071500 11.760070 5.502115 11 6 0 1.463207 12.146019 4.227225 12 6 0 -0.104860 10.396227 5.145461 13 6 0 -0.064433 9.169053 4.193657 14 6 0 -1.365224 8.319595 4.372331 15 6 0 -1.373928 7.104415 3.433675 16 6 0 -1.499468 7.859427 5.800518 17 6 0 -2.209287 7.235683 8.040669 18 6 0 -0.890995 7.007047 7.765402 19 6 0 2.997846 4.743944 11.268246 20 6 0 0.109624 6.428806 8.681403 21 6 0 -0.108413 6.398257 10.064244 22 6 0 0.832818 5.843352 10.916331 23 6 0 2.017468 5.315887 10.389506 24 6 0 2.251196 5.348626 9.010402 25 6 0 1.300492 5.902359 8.167274 26 6 0 0.062699 9.652303 2.751559 27 6 0 1.188243 9.325200 1.997438 28 6 0 1.313648 9.799304 0.701843 29 6 0 0.353461 10.599920 0.105921 30 6 0 -0.775099 10.932395 0.846873 31 6 0 -0.898905 10.457698 2.141346 32 1 0 4.042817 11.817508 5.972717 33 1 0 0.793195 12.525526 3.469277 34 1 0 0.904147 7.946050 5.320586 35 1 0 -2.219752 8.957269 4.136013 36 1 0 -2.757814 7.022084 8.945886 37 1 0 -1.011560 6.825372 10.485915 38 1 0 0.658240 5.825180 11.985885 39 1 0 3.169857 4.940078 8.605229 40 1 0 1.475260 5.923997 7.098111 41 1 0 1.961440 8.705077 2.430505 42 1 0 0.486033 10.953355 -0.909336 43 1 0 -1.558329 11.555705 0.432437 44 1 0 -0.946316 11.045128 4.900985 45 1 0 -0.210040 10.061582 6.177802 46 1 0 -0.494880 6.482315 3.614815 47 1 0 -2.270645 6.503224 3.600055 48 1 0 -1.365150 7.426839 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244139 4.790032 0.000000 5 N 5.472003 3.865520 5.515287 2.843758 0.000000 6 N 5.994164 5.175006 6.091510 3.092326 1.352366 7 N 7.660723 5.273657 5.430572 4.464974 2.190563 8 N 2.553176 5.243594 7.421124 2.764202 4.375896 9 N 9.348825 12.642835 13.125501 8.979874 10.105589 10 C 7.269423 5.813418 5.996158 4.048500 2.083812 11 C 6.607092 3.969242 5.092662 3.780769 1.344149 12 C 4.096436 3.020843 5.802578 2.419222 1.447700 13 C 4.035574 2.883966 4.879497 1.404516 2.488617 14 C 2.848937 2.997883 5.891257 2.441349 3.846298 15 C 3.717695 3.808878 5.631695 2.954034 5.045703 16 C 1.733227 4.215252 7.178901 2.944222 4.280178 17 C 1.717992 6.318791 9.539180 4.985105 5.940107 18 C 2.539594 6.326829 8.790383 4.077716 5.343395 19 C 8.191564 11.531750 12.232527 7.950902 9.114489 20 C 3.986055 7.607128 9.481941 4.744409 6.036068 21 C 4.704284 8.679962 10.819755 6.054174 7.005178 22 C 6.078599 9.902160 11.610341 6.934976 7.903666 23 C 6.760585 10.171885 11.195509 6.736745 7.951587 24 C 6.292507 9.279590 9.908825 5.590954 7.112655 25 C 4.975485 7.966990 8.980893 4.462557 6.106335 26 C 5.265282 2.373851 3.622808 2.358889 2.976028 27 C 6.429405 3.622389 2.346931 2.646400 3.596776 28 C 7.599788 4.074760 1.344933 4.030656 4.595961 29 C 7.843679 3.614742 2.351606 4.944325 5.068708 30 C 6.923998 2.342241 3.608237 4.795955 4.646745 31 C 5.600120 1.354587 4.065381 3.685128 3.637642 32 H 8.070171 6.888222 6.621470 4.774677 3.125411 33 H 6.765038 3.342942 4.898887 4.261175 2.133151 34 H 4.126560 4.781644 5.735834 0.974300 3.239658 35 H 2.848935 2.275567 6.230876 3.357492 4.114651 36 H 2.453862 7.229579 10.618044 6.047646 6.865368 37 H 4.432330 8.684146 11.342877 6.555534 7.251606 38 H 6.777278 10.756499 12.649454 7.951791 8.741341 39 H 7.114966 9.724688 9.753399 5.780006 7.444703 40 H 4.914967 7.361363 7.988983 3.627379 5.630721 41 H 6.571627 4.511184 2.587054 2.247866 3.719028 42 H 8.877849 4.500863 2.596601 5.987760 6.030594 43 H 7.363403 2.555108 4.506559 5.765373 5.380153 44 H 4.130605 2.333295 6.146793 3.360591 2.075341 45 H 3.542159 3.868066 6.737266 2.709215 2.045973 46 H 4.208262 4.652168 5.517006 2.616229 5.170360 47 H 3.467217 4.384465 6.609495 3.938572 5.954755 48 H 4.613239 3.474526 4.914459 3.348387 5.237525 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473947 6.432627 0.000000 9 N 9.129865 11.228793 7.624243 0.000000 10 C 1.320060 1.359439 5.760451 9.918924 0.000000 11 C 2.203383 1.321551 5.650320 11.284600 2.088279 12 C 2.438351 3.602058 3.345581 9.962218 3.475131 13 C 3.300426 4.376151 2.955559 9.967149 4.273114 14 C 4.630644 5.868253 2.474296 10.036518 5.726936 15 C 5.748395 6.878855 3.182266 10.375176 6.761316 16 C 4.757591 6.437134 1.302971 8.885008 6.016461 17 C 6.084704 8.072156 2.305146 7.760266 7.402772 18 C 5.281863 7.385495 1.379650 6.862024 6.589010 19 C 8.207714 10.362459 6.482001 1.159868 9.081834 20 C 5.646655 7.874057 2.463315 5.387437 6.877714 21 C 6.531753 8.782647 3.726329 4.831213 7.724888 22 C 7.239121 9.494583 4.871025 3.508718 8.326643 23 C 7.163027 9.378761 5.079503 2.595292 8.156289 24 C 6.363400 8.530914 4.247538 3.509228 7.354426 25 C 5.554169 7.739608 2.868484 4.831981 6.674752 26 C 3.992542 4.275657 4.420518 11.307946 4.589240 27 C 4.332398 4.331955 5.187298 11.481492 4.664548 28 C 5.394020 4.861280 6.538354 12.795936 5.475150 29 C 6.087874 5.318274 7.208763 13.881076 6.152446 30 C 5.851867 5.268608 6.681896 13.747053 6.095297 31 C 4.872687 4.765866 5.351244 12.525780 5.362374 32 H 2.099311 2.151383 6.394586 9.639575 1.080842 33 H 3.231544 2.148776 6.124217 12.220741 3.147861 34 H 3.267475 5.017132 1.925723 8.129035 4.390571 35 H 5.106452 6.100782 3.316513 10.930666 6.141602 36 H 6.956512 8.969982 3.347932 7.718691 8.263714 37 H 6.897227 9.102188 4.065817 5.634880 8.115472 38 H 8.057610 10.296808 5.827832 3.491395 9.115153 39 H 6.624365 8.679213 4.887645 3.492253 7.493415 40 H 5.166254 7.237093 2.525510 5.645480 6.257390 41 H 4.125351 4.412158 4.937492 10.680418 4.472136 42 H 7.023865 6.024969 8.283464 14.883537 6.960038 43 H 6.650955 5.945691 7.440733 14.656862 6.868677 44 H 3.262789 3.968663 4.036824 10.875004 4.124966 45 H 2.522768 4.196157 2.737592 9.113380 3.756317 46 H 5.645343 6.910575 3.002145 9.651459 6.643468 47 H 6.656416 7.875524 3.486569 10.576436 7.732450 48 H 6.074514 6.860992 4.184778 11.331409 6.938685 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760524 2.549244 1.563829 0.000000 15 C 5.839249 3.921322 2.560289 1.535518 0.000000 16 C 5.443121 2.968061 2.521200 1.506485 2.487519 17 C 7.220869 4.774921 4.810178 3.917143 4.683956 18 C 6.668583 4.355300 4.256153 3.668870 4.359652 19 C 10.330624 8.891771 8.888698 8.909282 9.277108 20 C 7.372816 5.318770 5.261094 4.931365 5.495091 21 C 8.341315 6.338628 6.491767 6.137507 6.787093 22 C 9.212227 7.410186 7.553787 7.333970 7.902541 23 C 9.215835 7.603561 7.587473 7.528032 7.942543 24 C 8.348907 6.779900 6.569538 6.589146 6.879258 25 C 7.384697 5.594749 5.322024 5.229786 5.568161 26 C 3.218328 2.512422 1.526217 2.538104 3.003483 27 C 3.606186 3.567809 2.533171 3.629263 3.682307 28 C 4.237660 4.702576 3.806453 4.778951 4.684911 29 C 4.539505 5.064436 4.351046 5.133810 5.126048 30 C 4.231983 4.383441 3.849076 4.427620 4.658709 31 C 3.575037 3.107891 2.562992 3.125097 3.624951 32 H 3.131940 4.461795 5.200852 6.636530 7.615845 33 H 1.080475 2.854822 3.539232 4.812913 5.838333 34 H 4.375811 2.655585 1.924539 2.487724 3.075453 35 H 4.872436 2.749973 2.166466 1.092105 2.154476 36 H 8.144783 5.732909 5.869196 4.953812 5.683872 37 H 8.579333 6.487955 6.781033 6.303467 7.067055 38 H 10.039809 8.262457 8.510144 8.263336 8.882930 39 H 8.602625 7.243157 6.914248 7.064384 7.216322 40 H 6.852422 5.129373 4.619188 4.608375 4.789504 41 H 3.913633 3.807961 2.725461 3.871172 3.833164 42 H 5.362982 6.109018 5.433901 6.185454 6.093893 43 H 4.886570 5.066513 4.698362 5.102201 5.371724 44 H 2.733444 1.090362 2.190363 2.807755 4.226710 45 H 3.308985 1.090311 2.180514 2.762009 4.198775 46 H 6.023843 4.220627 2.781888 2.169545 1.092036 47 H 6.795302 4.715334 3.510895 2.171498 1.092344 48 H 5.800453 4.242354 2.824883 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716928 3.034767 2.503545 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202702 4.266743 1.435424 2.792145 24 C 5.538497 4.939360 3.764803 2.453770 2.421024 25 C 4.155890 3.756639 2.486856 3.720076 1.399873 26 C 3.866642 6.243128 5.748524 10.258705 6.749532 27 C 4.882182 7.240851 6.554882 10.498117 7.363960 28 C 6.137852 8.534728 7.908920 11.833937 8.745473 29 C 6.585748 8.991439 8.551319 12.879547 9.539211 30 C 5.874219 8.214211 7.955365 12.693977 9.079918 31 C 4.527828 6.848393 6.598262 11.451286 7.747351 32 H 6.812707 8.022365 7.120165 8.897747 7.200354 33 H 5.697672 7.608873 7.193525 11.235543 8.050063 34 H 2.452591 4.194871 3.175120 7.071897 3.772054 35 H 2.120057 4.267353 4.329136 9.790004 5.699095 36 H 3.489688 1.079781 2.208797 6.611421 2.940090 37 H 4.822890 2.753568 2.729237 4.584727 2.161153 38 H 6.859491 5.077101 4.648593 2.675412 3.403666 39 H 6.179935 5.875689 4.633378 2.675765 3.403989 40 H 3.778710 4.023037 2.686529 4.593563 2.150955 41 H 4.904079 7.143389 6.283375 9.740142 6.905386 42 H 7.650931 10.059245 9.629155 13.898183 10.611103 43 H 6.517839 8.773341 8.654941 13.585786 9.854572 44 H 3.356163 5.095545 4.951166 9.787919 6.059456 45 H 2.579623 3.931026 3.509182 8.029970 4.423490 46 H 2.771810 4.805719 4.202335 8.590465 5.102804 47 H 2.697414 4.501035 4.416717 9.468539 5.611713 48 H 3.440360 5.716464 5.412471 10.249635 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005839 9.042383 8.997992 7.904699 6.702550 27 C 8.678806 9.581036 9.337506 8.131708 7.056580 28 C 10.062004 10.964329 10.698000 9.472047 8.421342 29 C 10.818294 11.820308 11.680841 10.510341 9.378132 30 C 10.293824 11.396392 11.419520 10.343120 9.121272 31 C 8.937351 10.064364 10.147689 9.121934 7.867672 32 H 7.958742 8.392494 8.116719 7.367758 6.879347 33 H 9.047094 10.005580 10.068133 9.183557 8.136023 34 H 5.091486 5.978193 5.818178 4.709129 3.526669 35 H 6.793395 8.061475 8.385694 7.534676 6.162439 36 H 2.942654 4.262007 5.272425 5.281553 4.281340 37 H 1.084394 2.133390 3.385684 3.873435 3.402006 38 H 2.146829 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390733 2.142424 1.083568 41 H 8.238912 9.026211 8.650748 7.392209 6.418924 42 H 11.896291 12.887156 12.719676 11.529526 10.419249 43 H 11.021490 12.176231 12.282706 11.252635 9.998044 44 H 6.996766 8.149122 8.469480 7.717612 6.493448 45 H 5.341789 6.429205 6.724720 6.024388 4.851684 46 H 6.461545 7.448705 7.319078 6.159428 4.927940 47 H 6.817038 7.974636 8.117533 7.145068 5.828684 48 H 7.844090 8.946228 8.938043 7.824655 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559254 5.492088 6.269260 7.036559 7.090135 33 H 3.050272 3.544639 3.919420 3.900447 3.445956 34 H 3.196753 3.609166 4.993498 5.876990 5.634912 35 H 2.758508 4.040212 4.998746 5.055825 4.099584 36 H 7.296783 8.316048 9.604895 10.031248 9.209544 37 H 8.304567 9.118252 10.487084 11.129006 10.480204 38 H 10.013706 10.597175 11.981353 12.807208 12.337572 39 H 8.131725 8.174288 9.461559 10.592645 10.567054 40 H 5.898145 6.137380 7.480399 8.486072 8.320225 41 H 2.146050 1.081635 2.145983 3.402899 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162212 43 H 3.410132 3.868855 3.377244 2.162193 1.083384 44 H 2.752836 3.993130 4.928723 4.988012 4.059291 45 H 3.461364 4.469105 5.690039 6.121689 5.431060 46 H 3.332405 3.678424 4.770596 5.476010 5.248165 47 H 4.010129 4.742978 5.666650 5.989810 5.425332 48 H 2.668724 3.205897 3.956612 4.270781 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399148 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434742 5.026400 4.940775 0.000000 35 H 2.823937 7.125602 4.717504 3.490633 0.000000 36 H 7.846066 8.836538 8.537611 5.235120 5.212421 37 H 9.101556 8.416478 9.218574 5.621964 6.806318 38 H 10.990899 9.139012 10.837226 6.998912 8.928230 39 H 9.422353 7.415606 9.463907 4.995817 8.072149 40 H 7.124649 6.526280 7.563983 2.752175 5.623867 41 H 3.367026 5.154281 4.127914 3.169630 4.522690 42 H 3.386796 7.794877 4.662437 6.930413 6.063100 43 H 2.135610 7.882644 3.961391 6.556477 4.572289 44 H 2.821866 5.161068 2.695786 3.633809 2.562416 45 H 4.113930 4.605662 3.796526 2.540021 3.070399 46 H 4.258875 7.390174 6.180673 2.647537 3.061409 47 H 4.432535 8.586672 6.758132 3.888609 2.512405 48 H 3.076584 7.833209 5.640892 3.742592 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726901 2.457341 0.000000 39 H 6.291906 4.957375 4.303541 0.000000 40 H 4.747524 4.298136 4.956573 2.472076 0.000000 41 H 8.219125 8.789860 10.064661 7.332305 5.455027 42 H 11.095172 12.212075 13.878564 11.571057 9.507482 43 H 9.719635 11.124182 13.085650 11.528954 9.238507 44 H 5.985620 7.000146 8.945293 8.242326 6.075968 45 H 4.836527 5.447506 7.241190 6.598932 4.561449 46 H 5.816575 6.899034 8.475631 6.380677 4.040610 47 H 5.393002 7.007435 8.908437 7.556075 5.157879 48 H 6.714282 8.125817 9.936718 8.085667 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518451 0.000000 44 H 4.475953 5.984971 4.539072 0.000000 45 H 4.538465 7.176859 6.087652 1.771928 0.000000 46 H 3.518063 6.435862 6.082576 4.762068 4.411484 47 H 4.911878 6.909236 6.005727 4.906645 4.853122 48 H 3.563948 5.171993 4.573545 4.424019 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319001 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4730170711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4305606229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000014 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2357 1318. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000002401 0.000001021 2 9 0.000000153 0.000001789 0.000001529 3 9 -0.000001598 -0.000000605 -0.000000693 4 8 -0.000000457 -0.000000580 0.000000268 5 7 0.000001237 -0.000000821 0.000000674 6 7 0.000000997 -0.000000758 -0.000001010 7 7 0.000003088 -0.000001087 -0.000000156 8 7 -0.000000434 0.000000803 -0.000001148 9 7 -0.000000141 -0.000003358 -0.000001634 10 6 0.000001947 -0.000001459 -0.000000767 11 6 0.000001694 -0.000001284 0.000000267 12 6 0.000000803 0.000000869 0.000000480 13 6 -0.000000353 0.000000430 -0.000000341 14 6 -0.000000272 0.000001067 0.000001044 15 6 -0.000001774 0.000001776 0.000000343 16 6 -0.000000465 0.000000432 0.000000839 17 6 0.000000150 0.000000837 0.000001518 18 6 -0.000000392 0.000000402 0.000000399 19 6 0.000000217 -0.000002392 -0.000002308 20 6 0.000000101 -0.000000448 0.000000104 21 6 -0.000000163 -0.000000151 -0.000000405 22 6 0.000001820 -0.000001611 -0.000000770 23 6 -0.000001259 -0.000001186 -0.000000556 24 6 -0.000000453 -0.000001797 -0.000000826 25 6 -0.000000473 -0.000000791 -0.000000783 26 6 -0.000000242 0.000000078 0.000000832 27 6 -0.000000567 -0.000000127 -0.000000837 28 6 -0.000001098 0.000000202 0.000000277 29 6 -0.000000687 0.000000734 0.000000249 30 6 -0.000000381 0.000001436 0.000000470 31 6 0.000000107 0.000001489 0.000000716 32 1 0.000002434 -0.000002391 -0.000001111 33 1 0.000001596 0.000000122 0.000000290 34 1 -0.000000136 -0.000000309 -0.000000610 35 1 -0.000000418 0.000001817 0.000001168 36 1 0.000000354 0.000001637 0.000001063 37 1 0.000000923 0.000000309 0.000000218 38 1 0.000000931 -0.000001100 -0.000000392 39 1 -0.000001037 -0.000002361 -0.000001691 40 1 -0.000000847 -0.000000970 -0.000000950 41 1 -0.000001139 -0.000000618 -0.000000728 42 1 -0.000001137 0.000000845 0.000000333 43 1 -0.000000105 0.000001839 0.000001041 44 1 0.000001916 0.000000695 0.000000992 45 1 0.000001448 0.000000308 0.000000096 46 1 -0.000001960 0.000000731 0.000000110 47 1 -0.000002114 0.000001821 0.000000770 48 1 -0.000001960 0.000001337 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000923 RMS 0.000000218 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 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= -1.82D-10 DEPred=-1.77D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00222 0.00371 0.00388 0.00443 Eigenvalues --- 0.00627 0.00983 0.01121 0.01204 0.01363 Eigenvalues --- 0.01571 0.01699 0.01783 0.01821 0.01903 Eigenvalues --- 0.01971 0.02061 0.02072 0.02116 0.02153 Eigenvalues --- 0.02202 0.02238 0.02308 0.02330 0.02392 Eigenvalues --- 0.02550 0.02620 0.02738 0.02810 0.03076 Eigenvalues --- 0.03195 0.03469 0.04223 0.04452 0.04721 Eigenvalues --- 0.04915 0.05256 0.05349 0.05568 0.05677 Eigenvalues --- 0.05847 0.06266 0.06938 0.07256 0.07708 Eigenvalues --- 0.08152 0.08462 0.08665 0.10101 0.10997 Eigenvalues --- 0.11187 0.11775 0.12115 0.13233 0.13454 Eigenvalues --- 0.13835 0.14228 0.14486 0.14643 0.15081 Eigenvalues --- 0.15373 0.15504 0.15717 0.15786 0.16148 Eigenvalues --- 0.17643 0.17722 0.18011 0.19146 0.19256 Eigenvalues --- 0.20152 0.20686 0.20936 0.21440 0.21820 Eigenvalues --- 0.22002 0.22111 0.22576 0.22694 0.23212 Eigenvalues --- 0.23706 0.24596 0.25430 0.26445 0.26860 Eigenvalues --- 0.27381 0.27566 0.28503 0.29663 0.30351 Eigenvalues --- 0.30970 0.31242 0.32719 0.32976 0.33331 Eigenvalues --- 0.33611 0.34115 0.34267 0.34547 0.34795 Eigenvalues --- 0.35046 0.35230 0.35377 0.35476 0.35580 Eigenvalues --- 0.35651 0.35756 0.36184 0.36263 0.36495 Eigenvalues --- 0.36760 0.37163 0.38470 0.39857 0.40584 Eigenvalues --- 0.41554 0.41834 0.42825 0.43469 0.43551 Eigenvalues --- 0.44480 0.45409 0.45756 0.46688 0.46911 Eigenvalues --- 0.47851 0.48040 0.48783 0.49107 0.50408 Eigenvalues --- 0.50483 0.51108 0.51769 0.52823 0.58436 Eigenvalues --- 0.58935 0.62451 1.23418 Eigenvalue 1 is 1.12D-10 Eigenvector: D94 D17 D43 D44 D42 1 0.19819 0.19775 -0.18749 -0.17689 -0.16708 D14 D40 D46 D18 D41 1 0.16492 -0.16410 -0.16336 0.15911 -0.15350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-2.42005868D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11240 0.04377 0.21447 0.15544 0.47393 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09283 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 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0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00001 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14078 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02209 D106 3.10876 0.00000 0.00001 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00001 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13174 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.259820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927838 6.677458 2 9 0 -2.006635 10.812452 2.835596 3 9 0 2.412505 9.468885 0.000282 4 8 0 1.072985 8.393393 4.471687 5 7 0 1.117144 11.170048 5.084227 6 7 0 2.152181 10.906934 5.913901 7 7 0 2.698858 12.551816 4.461758 8 7 0 -0.511452 7.358179 6.486306 9 7 0 3.789868 4.281582 11.978327 10 6 0 3.071497 11.760078 5.502126 11 6 0 1.463214 12.146016 4.227221 12 6 0 -0.104859 10.396230 5.145458 13 6 0 -0.064432 9.169052 4.193658 14 6 0 -1.365226 8.319598 4.372333 15 6 0 -1.373934 7.104420 3.433674 16 6 0 -1.499470 7.859425 5.800519 17 6 0 -2.209289 7.235677 8.040669 18 6 0 -0.890997 7.007041 7.765400 19 6 0 2.997848 4.743940 11.268242 20 6 0 0.109623 6.428804 8.681403 21 6 0 -0.108413 6.398254 10.064243 22 6 0 0.832820 5.843351 10.916330 23 6 0 2.017469 5.315888 10.389505 24 6 0 2.251200 5.348632 9.010402 25 6 0 1.300497 5.902365 8.167274 26 6 0 0.062702 9.652299 2.751559 27 6 0 1.188245 9.325195 1.997436 28 6 0 1.313649 9.799299 0.701842 29 6 0 0.353461 10.599916 0.105920 30 6 0 -0.775099 10.932390 0.846871 31 6 0 -0.898903 10.457696 2.141345 32 1 0 4.042811 11.817518 5.972732 33 1 0 0.793204 12.525522 3.469269 34 1 0 0.904147 7.946049 5.320589 35 1 0 -2.219753 8.957274 4.136019 36 1 0 -2.757817 7.022078 8.945887 37 1 0 -1.011560 6.825369 10.485915 38 1 0 0.658241 5.825178 11.985884 39 1 0 3.169863 4.940087 8.605229 40 1 0 1.475268 5.924007 7.098112 41 1 0 1.961441 8.705071 2.430503 42 1 0 0.486033 10.953353 -0.909336 43 1 0 -1.558330 11.555697 0.432434 44 1 0 -0.946312 11.045133 4.900979 45 1 0 -0.210040 10.061587 6.177800 46 1 0 -0.494884 6.482322 3.614804 47 1 0 -2.270649 6.503227 3.600062 48 1 0 -1.365168 7.426845 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904452 0.000000 3 F 8.728004 5.419684 0.000000 4 O 4.649055 4.244137 4.790037 0.000000 5 N 5.472010 3.865515 5.515289 2.843760 0.000000 6 N 5.994168 5.175001 6.091522 3.092335 1.352365 7 N 7.660730 5.273657 5.430582 4.464979 2.190564 8 N 2.553177 5.243592 7.421125 2.764199 4.375899 9 N 9.348826 12.642834 13.125502 8.979872 10.105595 10 C 7.269427 5.813416 5.996175 4.048509 2.083812 11 C 6.607100 3.969240 5.092661 3.780770 1.344150 12 C 4.096444 3.020837 5.802579 2.419223 1.447699 13 C 4.035578 2.883964 4.879500 1.404516 2.488618 14 C 2.848938 2.997880 5.891259 2.441350 3.846299 15 C 3.717694 3.808872 5.631696 2.954038 5.045704 16 C 1.733228 4.215253 7.178904 2.944222 4.280184 17 C 1.717993 6.318795 9.539183 4.985104 5.940117 18 C 2.539595 6.326829 8.790385 4.077714 5.343402 19 C 8.191565 11.531747 12.232524 7.950897 9.114491 20 C 3.986056 7.607127 9.481941 4.744406 6.036073 21 C 4.704285 8.679961 10.819756 6.054170 7.005182 22 C 6.078600 9.902158 11.610341 6.934971 7.903669 23 C 6.760586 10.171881 11.195508 6.736740 7.951589 24 C 6.292509 9.279586 9.908822 5.590948 7.112652 25 C 4.975487 7.966986 8.980890 4.462549 6.106332 26 C 5.265287 2.373852 3.622808 2.358889 2.976029 27 C 6.429410 3.622390 2.346930 2.646405 3.596779 28 C 7.599792 4.074760 1.344933 4.030660 4.595962 29 C 7.843682 3.614742 2.351606 4.944328 5.068708 30 C 6.924000 2.342241 3.608238 4.795958 4.646746 31 C 5.600124 1.354588 4.065380 3.685129 3.637642 32 H 8.070173 6.888220 6.621490 4.774687 3.125410 33 H 6.765048 3.342940 4.898881 4.261175 2.133152 34 H 4.126562 4.781643 5.735838 0.974299 3.239662 35 H 2.848935 2.275567 6.230881 3.357493 4.114651 36 H 2.453862 7.229582 10.618047 6.047645 6.865376 37 H 4.432330 8.684145 11.342878 6.555529 7.251610 38 H 6.777279 10.756497 12.649454 7.951786 8.741344 39 H 7.114969 9.724683 9.753395 5.779999 7.444698 40 H 4.914971 7.361357 7.988977 3.627369 5.630713 41 H 6.571633 4.511184 2.587053 2.247872 3.719032 42 H 8.877852 4.500863 2.596603 5.987764 6.030593 43 H 7.363404 2.555109 4.506559 5.765375 5.380155 44 H 4.130616 2.333287 6.146791 3.360592 2.075340 45 H 3.542165 3.868058 6.737266 2.709215 2.045973 46 H 4.208268 4.652159 5.516995 2.616229 5.170359 47 H 3.467211 4.384465 6.609499 3.938572 5.954755 48 H 4.613235 3.474518 4.914468 3.348401 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473952 6.432631 0.000000 9 N 9.129873 11.228797 7.624245 0.000000 10 C 1.320059 1.359439 5.760456 9.918929 0.000000 11 C 2.203382 1.321551 5.650324 11.284605 2.088279 12 C 2.438350 3.602058 3.345586 9.962225 3.475130 13 C 3.300431 4.376156 2.955558 9.967150 4.273120 14 C 4.630647 5.868257 2.474295 10.036519 5.726940 15 C 5.748402 6.878860 3.182268 10.375181 6.761324 16 C 4.757597 6.437141 1.302970 8.885009 6.016467 17 C 6.084710 8.072165 2.305147 7.760266 7.402777 18 C 5.281869 7.385502 1.379651 6.862025 6.589016 19 C 8.207716 10.362458 6.482001 1.159868 9.081834 20 C 5.646659 7.874060 2.463316 5.387437 6.877716 21 C 6.531755 8.782650 3.726330 4.831213 7.724889 22 C 7.239122 9.494583 4.871026 3.508717 8.326641 23 C 7.163028 9.378760 5.079504 2.595293 8.156288 24 C 6.363399 8.530909 4.247539 3.509227 7.354422 25 C 5.554167 7.739603 2.868485 4.831981 6.674748 26 C 3.992548 4.275663 4.420517 11.307946 4.589248 27 C 4.332410 4.331965 5.187299 11.481493 4.664563 28 C 5.394030 4.861288 6.538354 12.795937 5.475163 29 C 6.087881 5.318282 7.208762 13.881077 6.152457 30 C 5.851872 5.268617 6.681894 13.747054 6.095307 31 C 4.872690 4.765872 5.351243 12.525780 5.362380 32 H 2.099311 2.151382 6.394589 9.639579 1.080842 33 H 3.231544 2.148777 6.124220 12.220746 3.147862 34 H 3.267484 5.017138 1.925722 8.129033 4.390579 35 H 5.106452 6.100785 3.316511 10.930666 6.141603 36 H 6.956516 8.969989 3.347934 7.718691 8.263718 37 H 6.897227 9.102190 4.065817 5.634880 8.115470 38 H 8.057610 10.296807 5.827833 3.491394 9.115150 39 H 6.624363 8.679206 4.887646 3.492253 7.493410 40 H 5.166249 7.237084 2.525511 5.645480 6.257383 41 H 4.125366 4.412167 4.937495 10.680419 4.472153 42 H 7.023872 6.024976 8.283463 14.883539 6.960049 43 H 6.650960 5.945701 7.440731 14.656863 6.868686 44 H 3.262786 3.968662 4.036829 10.875012 4.124963 45 H 2.522765 4.196157 2.737597 9.113389 3.756314 46 H 5.645351 6.910577 3.002152 9.651470 6.643475 47 H 6.656419 7.875529 3.486563 10.576432 7.732455 48 H 6.074529 6.861004 4.184782 11.331420 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553552 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839248 3.921323 2.560289 1.535517 0.000000 16 C 5.443127 2.968068 2.521203 1.506485 2.487518 17 C 7.220880 4.774932 4.810181 3.917144 4.683956 18 C 6.668590 4.355309 4.256154 3.668870 4.359652 19 C 10.330625 8.891774 8.888696 8.909282 9.277112 20 C 7.372819 5.318776 5.261094 4.931366 5.495094 21 C 8.341320 6.338634 6.491767 6.137507 6.787096 22 C 9.212230 7.410190 7.553786 7.333970 7.902544 23 C 9.215835 7.603564 7.587471 7.528032 7.942547 24 C 8.348903 6.779901 6.569535 6.589147 6.879265 25 C 7.384692 5.594749 5.322020 5.229787 5.568167 26 C 3.218328 2.512422 1.526218 2.538105 3.003480 27 C 3.606187 3.567812 2.533174 3.629266 3.682307 28 C 4.237658 4.702575 3.806455 4.778952 4.684910 29 C 4.539503 5.064433 4.351046 5.133810 5.126045 30 C 4.231985 4.383439 3.849076 4.427619 4.658702 31 C 3.575038 3.107889 2.562992 3.125096 3.624945 32 H 3.131939 4.461794 5.200858 6.636534 7.615854 33 H 1.080476 2.854822 3.539233 4.812914 5.838331 34 H 4.375813 2.655589 1.924541 2.487726 3.075458 35 H 4.872437 2.749971 2.166467 1.092105 2.154476 36 H 8.144793 5.732918 5.869199 4.953813 5.683872 37 H 8.579338 6.487961 6.781032 6.303466 7.067056 38 H 10.039813 8.262461 8.510143 8.263336 8.882933 39 H 8.602617 7.243156 6.914244 7.064385 7.216330 40 H 6.852413 5.129370 4.619182 4.608376 4.789513 41 H 3.913633 3.807965 2.725465 3.871176 3.833167 42 H 5.362979 6.109015 5.433902 6.185454 6.093890 43 H 4.886575 5.066512 4.698363 5.102199 5.371714 44 H 2.733443 1.090362 2.190364 2.807756 4.226708 45 H 3.308985 1.090311 2.180513 2.762008 4.198775 46 H 6.023839 4.220628 2.781884 2.169545 1.092037 47 H 6.795302 4.715334 3.510894 2.171497 1.092344 48 H 5.800458 4.242357 2.824889 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613641 5.702161 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716928 3.034767 2.503545 3.719573 1.400258 22 C 5.972910 4.411624 3.775458 2.453546 2.420882 23 C 6.316426 5.202702 4.266744 1.435425 2.792144 24 C 5.538498 4.939361 3.764805 2.453768 2.421025 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866645 6.243132 5.748525 10.258702 6.749532 27 C 4.882186 7.240856 6.554884 10.498114 7.363961 28 C 6.137855 8.534731 7.908921 11.833934 8.745474 29 C 6.585750 8.991442 8.551319 12.879544 9.539210 30 C 5.874220 8.214214 7.955365 12.693975 9.079918 31 C 4.527830 6.848397 6.598263 11.451284 7.747351 32 H 6.812712 8.022368 7.120169 8.897745 7.200354 33 H 5.697679 7.608885 7.193533 11.235544 8.050068 34 H 2.452593 4.194871 3.175119 7.071892 3.772051 35 H 2.120057 4.267353 4.329135 9.790002 5.699094 36 H 3.489688 1.079781 2.208798 6.611423 2.940092 37 H 4.822889 2.753568 2.729238 4.584728 2.161153 38 H 6.859491 5.077102 4.648594 2.675415 3.403666 39 H 6.179936 5.875691 4.633379 2.675762 3.403990 40 H 3.778711 4.023040 2.686531 4.593560 2.150957 41 H 4.904084 7.143394 6.283378 9.740140 6.905387 42 H 7.650933 10.059248 9.629156 13.898180 10.611103 43 H 6.517840 8.773344 8.654941 13.585784 9.854572 44 H 3.356172 5.095558 4.951177 9.787924 6.059463 45 H 2.579630 3.931036 3.509192 8.029976 4.423497 46 H 2.771814 4.805726 4.202343 8.590474 5.102814 47 H 2.697406 4.501026 4.416708 9.468534 5.611707 48 H 3.440361 5.716463 5.412473 10.249643 6.538464 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414420 2.789178 2.407554 1.386118 0.000000 26 C 8.005838 9.042382 8.997989 7.904695 6.702545 27 C 8.678807 9.581036 9.337504 8.131705 7.056576 28 C 10.062004 10.964329 10.697998 9.472044 8.421339 29 C 10.818294 11.820307 11.680839 10.510337 9.378128 30 C 10.293824 11.396391 11.419518 10.343117 9.121269 31 C 8.937352 10.064363 10.147687 9.121931 7.867669 32 H 7.958740 8.392489 8.116716 7.367753 6.879341 33 H 9.047100 10.005584 10.068134 9.183554 8.136019 34 H 5.091483 5.978189 5.818173 4.709123 3.526663 35 H 6.793393 8.061473 8.385692 7.534675 6.162438 36 H 2.942655 4.262009 5.272426 5.281556 4.281344 37 H 1.084394 2.133391 3.385683 3.873435 3.402005 38 H 2.146830 1.083860 2.157615 3.408534 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872730 3.390732 2.142424 1.083569 41 H 8.238914 9.026212 8.650747 7.392207 6.418921 42 H 11.896291 12.887155 12.719675 11.529524 10.419245 43 H 11.021490 12.176230 12.282705 11.252632 9.998040 44 H 6.996775 8.149129 8.469484 7.717614 6.493450 45 H 5.341796 6.429211 6.724725 6.024391 4.851686 46 H 6.461555 7.448716 7.319089 6.159440 4.927953 47 H 6.817032 7.974631 8.117529 7.145067 5.828682 48 H 7.844095 8.946235 8.938052 7.824667 6.542590 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394886 2.378961 2.720485 2.394075 1.384314 32 H 5.559262 5.492104 6.269276 7.036571 7.090145 33 H 3.050270 3.544636 3.919414 3.900441 3.445956 34 H 3.196755 3.609170 4.993501 5.876992 5.634914 35 H 2.758513 4.040217 4.998750 5.055828 4.099585 36 H 7.296786 8.316052 9.604898 10.031250 9.209547 37 H 8.304567 9.118253 10.487084 11.129006 10.480205 38 H 10.013705 10.597175 11.981352 12.807207 12.337572 39 H 8.131719 8.174283 9.461554 10.592640 10.567049 40 H 5.898138 6.137373 7.480393 8.486066 8.320220 41 H 2.146050 1.081634 2.145982 3.402899 3.867492 42 H 3.908209 3.404897 2.147716 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752835 3.993130 4.928720 4.988007 4.059287 45 H 3.461362 4.469107 5.690038 6.121687 5.431057 46 H 3.332394 3.678414 4.770585 5.475997 5.248150 47 H 4.010130 4.742980 5.666653 5.989812 5.425331 48 H 2.668728 3.205907 3.956619 4.270781 3.875384 31 32 33 34 35 31 C 0.000000 32 H 6.399154 0.000000 33 H 2.983708 4.162757 0.000000 34 H 4.434744 5.026408 4.940777 0.000000 35 H 2.823939 7.125603 4.717506 3.490636 0.000000 36 H 7.846070 8.836539 8.537622 5.235120 5.212420 37 H 9.101556 8.416474 9.218581 5.621961 6.806315 38 H 10.990899 9.139006 10.837230 6.998908 8.928228 39 H 9.422348 7.415600 9.463901 4.995811 8.072149 40 H 7.124644 6.526272 7.563974 2.752166 5.623867 41 H 3.367027 5.154300 4.127912 3.169635 4.522696 42 H 3.386795 7.794891 4.662430 6.930416 6.063103 43 H 2.135610 7.882654 3.961394 6.556479 4.572289 44 H 2.821863 5.161064 2.695787 3.633813 2.562415 45 H 4.113927 4.605659 3.796527 2.540025 3.070394 46 H 4.258862 7.390184 6.180665 2.647543 3.061409 47 H 4.432535 8.586677 6.758132 3.888609 2.512407 48 H 3.076579 7.833228 5.640893 3.742606 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726903 2.457342 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747529 4.298136 4.956573 2.472075 0.000000 41 H 8.219129 8.789862 10.064662 7.332300 5.455021 42 H 11.095174 12.212075 13.878564 11.571052 9.507477 43 H 9.719637 11.124182 13.085651 11.528950 9.238501 44 H 5.985632 7.000155 8.945300 8.242327 6.075966 45 H 4.836536 5.447513 7.241196 6.598933 4.561447 46 H 5.816583 6.899043 8.475642 6.380689 4.040624 47 H 5.392994 7.007428 8.908432 7.556075 5.157881 48 H 6.714281 8.125819 9.936724 8.085680 5.700168 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475955 5.984964 4.539068 0.000000 45 H 4.538469 7.176856 6.087650 1.771928 0.000000 46 H 3.518056 6.435850 6.082560 4.762066 4.411487 47 H 4.911881 6.909239 6.005724 4.906645 4.853119 48 H 3.563962 5.171993 4.573534 4.424017 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729719 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723112708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298548463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000002 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 0.000001763 0.000001113 2 9 0.000000201 0.000001632 0.000001198 3 9 -0.000001651 -0.000000531 -0.000000716 4 8 -0.000000195 -0.000000047 -0.000000697 5 7 0.000001131 -0.000000474 0.000000362 6 7 0.000001444 -0.000001445 -0.000000564 7 7 0.000002362 -0.000001414 -0.000000300 8 7 -0.000000513 -0.000000015 -0.000000178 9 7 -0.000000302 -0.000002867 -0.000002365 10 6 0.000002315 -0.000001414 -0.000001191 11 6 0.000001763 -0.000000447 0.000000471 12 6 0.000000668 -0.000000108 0.000000271 13 6 -0.000000118 0.000000913 -0.000000243 14 6 -0.000000322 0.000001012 0.000000906 15 6 -0.000001853 0.000001293 0.000000402 16 6 -0.000000540 0.000001634 0.000000377 17 6 0.000000109 0.000001294 0.000000744 18 6 0.000000208 0.000000648 0.000000859 19 6 -0.000000160 -0.000002691 -0.000001163 20 6 0.000000319 -0.000000043 -0.000000650 21 6 0.000000219 -0.000000314 -0.000000288 22 6 0.000000718 -0.000001287 -0.000000293 23 6 0.000000401 -0.000001622 -0.000000721 24 6 -0.000000894 -0.000001639 -0.000001636 25 6 -0.000000679 -0.000001117 -0.000000768 26 6 -0.000001005 0.000000495 0.000000323 27 6 -0.000001272 0.000000105 0.000000154 28 6 -0.000001023 0.000000297 -0.000000403 29 6 -0.000000665 0.000000496 -0.000000029 30 6 -0.000000214 0.000001543 0.000000752 31 6 0.000000559 0.000000999 0.000001476 32 1 0.000002443 -0.000002316 -0.000000971 33 1 0.000001956 -0.000000126 0.000000456 34 1 -0.000000582 -0.000000446 -0.000000074 35 1 -0.000000285 0.000001889 0.000001105 36 1 0.000000362 0.000001396 0.000001227 37 1 0.000000734 0.000000207 0.000000349 38 1 0.000000953 -0.000001160 -0.000000562 39 1 -0.000001098 -0.000002258 -0.000001563 40 1 -0.000001032 -0.000001006 -0.000000784 41 1 -0.000000907 -0.000000853 -0.000000615 42 1 -0.000001029 0.000000651 0.000000322 43 1 -0.000000103 0.000002002 0.000001099 44 1 0.000001593 0.000000802 0.000000949 45 1 0.000001424 0.000000419 0.000000381 46 1 -0.000002090 0.000000891 0.000000112 47 1 -0.000002064 0.000001777 0.000000652 48 1 -0.000001905 0.000001481 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000664 RMS 0.000000158 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 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= -3.32D-11 DEPred=-3.26D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00231 0.00412 0.00451 0.00613 Eigenvalues --- 0.00872 0.01045 0.01295 0.01306 0.01581 Eigenvalues --- 0.01741 0.01780 0.01814 0.01886 0.01927 Eigenvalues --- 0.02026 0.02078 0.02133 0.02149 0.02176 Eigenvalues --- 0.02228 0.02286 0.02380 0.02401 0.02461 Eigenvalues --- 0.02641 0.02713 0.02852 0.02993 0.03311 Eigenvalues --- 0.03426 0.03432 0.04122 0.04400 0.04633 Eigenvalues --- 0.05134 0.05176 0.05450 0.05529 0.05652 Eigenvalues --- 0.06064 0.06246 0.07146 0.07482 0.07765 Eigenvalues --- 0.08163 0.08622 0.09182 0.10685 0.11123 Eigenvalues --- 0.11533 0.11754 0.12671 0.13512 0.13684 Eigenvalues --- 0.13971 0.14355 0.14636 0.14724 0.15245 Eigenvalues --- 0.15445 0.15720 0.15860 0.16305 0.16698 Eigenvalues --- 0.17892 0.18149 0.18463 0.19251 0.19524 Eigenvalues --- 0.20515 0.20991 0.21237 0.21606 0.22087 Eigenvalues --- 0.22202 0.22515 0.22768 0.22949 0.23422 Eigenvalues --- 0.23765 0.25396 0.25916 0.26633 0.27200 Eigenvalues --- 0.28012 0.28167 0.28731 0.29744 0.30786 Eigenvalues --- 0.31132 0.32446 0.32728 0.32844 0.33586 Eigenvalues --- 0.33901 0.34115 0.34433 0.34719 0.34907 Eigenvalues --- 0.35138 0.35357 0.35454 0.35479 0.35634 Eigenvalues --- 0.35742 0.35959 0.36308 0.36523 0.36819 Eigenvalues --- 0.36917 0.37699 0.38150 0.39665 0.40739 Eigenvalues --- 0.41884 0.42809 0.43056 0.43392 0.44251 Eigenvalues --- 0.45026 0.45515 0.45970 0.47131 0.47725 Eigenvalues --- 0.48325 0.48448 0.48916 0.50056 0.50284 Eigenvalues --- 0.50404 0.51523 0.52808 0.53187 0.57950 Eigenvalues --- 0.59344 0.64309 1.24525 Eigenvalue 1 is 3.12D-10 Eigenvector: D14 D23 D94 D21 D15 1 -0.26083 -0.22299 -0.22252 0.19734 -0.19359 D16 D12 D48 D93 D9 1 -0.19359 -0.16605 -0.15618 -0.14972 0.14252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-1.39048014D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16076 0.10830 0.05420 0.50515 0.17159 Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.412757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927844 6.677459 2 9 0 -2.006639 10.812446 2.835593 3 9 0 2.412508 9.468887 0.000287 4 8 0 1.072988 8.393398 4.471688 5 7 0 1.117139 11.170054 5.084227 6 7 0 2.152185 10.906935 5.913890 7 7 0 2.698851 12.551821 4.461748 8 7 0 -0.511451 7.358177 6.486305 9 7 0 3.789863 4.281574 11.978329 10 6 0 3.071499 11.760079 5.502109 11 6 0 1.463204 12.146025 4.227222 12 6 0 -0.104860 10.396231 5.145460 13 6 0 -0.064432 9.169055 4.193659 14 6 0 -1.365224 8.319597 4.372334 15 6 0 -1.373930 7.104418 3.433677 16 6 0 -1.499469 7.859426 5.800520 17 6 0 -2.209286 7.235682 8.040671 18 6 0 -0.890995 7.007043 7.765401 19 6 0 2.997843 4.743934 11.268244 20 6 0 0.109625 6.428804 8.681403 21 6 0 -0.108414 6.398253 10.064243 22 6 0 0.832818 5.843348 10.916331 23 6 0 2.017467 5.315884 10.389507 24 6 0 2.251197 5.348626 9.010403 25 6 0 1.300496 5.902360 8.167274 26 6 0 0.062702 9.652301 2.751561 27 6 0 1.188247 9.325198 1.997440 28 6 0 1.313651 9.799301 0.701845 29 6 0 0.353463 10.599916 0.105921 30 6 0 -0.775098 10.932389 0.846871 31 6 0 -0.898902 10.457695 2.141346 32 1 0 4.042816 11.817518 5.972708 33 1 0 0.793189 12.525532 3.469275 34 1 0 0.904148 7.946051 5.320590 35 1 0 -2.219752 8.957272 4.136018 36 1 0 -2.757814 7.022085 8.945889 37 1 0 -1.011562 6.825369 10.485914 38 1 0 0.658239 5.825174 11.985885 39 1 0 3.169859 4.940077 8.605231 40 1 0 1.475267 5.924000 7.098112 41 1 0 1.961444 8.705075 2.430507 42 1 0 0.486034 10.953349 -0.909336 43 1 0 -1.558330 11.555694 0.432432 44 1 0 -0.946316 11.045133 4.900984 45 1 0 -0.210037 10.061588 6.177802 46 1 0 -0.494881 6.482320 3.614812 47 1 0 -2.270646 6.503225 3.600061 48 1 0 -1.365159 7.426842 2.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.472004 3.865518 5.515288 2.843760 0.000000 6 N 5.994167 5.175003 6.091507 3.092326 1.352365 7 N 7.660725 5.273656 5.430572 4.464976 2.190565 8 N 2.553176 5.243592 7.421123 2.764201 4.375904 9 N 9.348825 12.642838 13.125503 8.979876 10.105605 10 C 7.269426 5.813416 5.996155 4.048500 2.083813 11 C 6.607093 3.969241 5.092663 3.780772 1.344149 12 C 4.096437 3.020841 5.802579 2.419222 1.447700 13 C 4.035574 2.883963 4.879498 1.404517 2.488618 14 C 2.848937 2.997879 5.891258 2.441350 3.846300 15 C 3.717695 3.808870 5.631696 2.954039 5.045705 16 C 1.733227 4.215250 7.178902 2.944223 4.280183 17 C 1.717993 6.318792 9.539180 4.985104 5.940114 18 C 2.539595 6.326828 8.790382 4.077714 5.343403 19 C 8.191564 11.531751 12.232525 7.950901 9.114501 20 C 3.986055 7.607127 9.481938 4.744407 6.036076 21 C 4.704283 8.679962 10.819753 6.054171 7.005186 22 C 6.078599 9.902160 11.610339 6.934974 7.903675 23 C 6.760585 10.171884 11.195507 6.736743 7.951597 24 C 6.292509 9.279589 9.908823 5.590953 7.112663 25 C 4.975487 7.966988 8.980889 4.462554 6.106341 26 C 5.265283 2.373851 3.622808 2.358888 2.976028 27 C 6.429406 3.622389 2.346930 2.646402 3.596777 28 C 7.599789 4.074760 1.344933 4.030657 4.595960 29 C 7.843679 3.614742 2.351606 4.944325 5.068707 30 C 6.923998 2.342241 3.608237 4.795956 4.646744 31 C 5.600120 1.354588 4.065380 3.685128 3.637641 32 H 8.070174 6.888220 6.621464 4.774677 3.125411 33 H 6.765038 3.342941 4.898893 4.261179 2.133151 34 H 4.126560 4.781643 5.735835 0.974300 3.239665 35 H 2.848933 2.275564 6.230880 3.357493 4.114650 36 H 2.453863 7.229579 10.618045 6.047645 6.865373 37 H 4.432327 8.684144 11.342875 6.555530 7.251612 38 H 6.777278 10.756499 12.649453 7.951788 8.741350 39 H 7.114969 9.724688 9.753397 5.780006 7.444712 40 H 4.914972 7.361360 7.988978 3.627376 5.630725 41 H 6.571630 4.511185 2.587052 2.247869 3.719032 42 H 8.877849 4.500863 2.596602 5.987761 6.030593 43 H 7.363402 2.555110 4.506558 5.765374 5.380153 44 H 4.130606 2.333296 6.146794 3.360591 2.075339 45 H 3.542162 3.868064 6.737264 2.709212 2.045972 46 H 4.208266 4.652159 5.517000 2.616232 5.170361 47 H 3.467216 4.384461 6.609497 3.938575 5.954757 48 H 4.613237 3.474517 4.914465 3.348397 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473958 6.432637 0.000000 9 N 9.129886 11.228815 7.624245 0.000000 10 C 1.320060 1.359438 5.760462 9.918947 0.000000 11 C 2.203381 1.321552 5.650328 11.284618 2.088278 12 C 2.438351 3.602059 3.345588 9.962229 3.475131 13 C 3.300426 4.376153 2.955559 9.967154 4.273115 14 C 4.630645 5.868255 2.474294 10.036519 5.726938 15 C 5.748398 6.878858 3.182264 10.375177 6.761319 16 C 4.757597 6.437140 1.302970 8.885009 6.016468 17 C 6.084712 8.072164 2.305147 7.760265 7.402781 18 C 5.281874 7.385505 1.379651 6.862024 6.589021 19 C 8.207730 10.362475 6.482002 1.159868 9.081852 20 C 5.646666 7.874067 2.463316 5.387437 6.877726 21 C 6.531765 8.782659 3.726330 4.831213 7.724901 22 C 7.239134 9.494595 4.871027 3.508716 8.326656 23 C 7.163040 9.378774 5.079505 2.595292 8.156304 24 C 6.363411 8.530925 4.247539 3.509228 7.354438 25 C 5.554177 7.739616 2.868486 4.831981 6.674761 26 C 3.992540 4.275657 4.420517 11.307949 4.589238 27 C 4.332396 4.331955 5.187297 11.481494 4.664546 28 C 5.394015 4.861277 6.538353 12.795938 5.475145 29 C 6.087870 5.318271 7.208761 13.881079 6.152442 30 C 5.851864 5.268607 6.681894 13.747057 6.095295 31 C 4.872683 4.765864 5.351243 12.525783 5.362371 32 H 2.099312 2.151382 6.394596 9.639602 1.080843 33 H 3.231543 2.148777 6.124224 12.220757 3.147861 34 H 3.267481 5.017139 1.925723 8.129037 4.390577 35 H 5.106451 6.100782 3.316511 10.930666 6.141601 36 H 6.956519 8.969989 3.347934 7.718689 8.263722 37 H 6.897237 9.102197 4.065817 5.634880 8.115483 38 H 8.057623 10.296820 5.827834 3.491394 9.115167 39 H 6.624377 8.679225 4.887647 3.492252 7.493429 40 H 5.166260 7.237098 2.525513 5.645480 6.257396 41 H 4.125352 4.412161 4.937493 10.680421 4.472137 42 H 7.023861 6.024966 8.283462 14.883541 6.960033 43 H 6.650954 5.945691 7.440732 14.656867 6.868676 44 H 3.262787 3.968662 4.036830 10.875014 4.124965 45 H 2.522767 4.196157 2.737600 9.113390 3.756317 46 H 5.645346 6.910576 3.002144 9.651463 6.643470 47 H 6.656418 7.875527 3.486562 10.576430 7.732452 48 H 6.074520 6.860997 4.184777 11.331414 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346214 1.553552 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839250 3.921323 2.560290 1.535517 0.000000 16 C 5.443126 2.968066 2.521202 1.506484 2.487518 17 C 7.220875 4.774927 4.810180 3.917143 4.683956 18 C 6.668590 4.355307 4.256154 3.668869 4.359650 19 C 10.330638 8.891778 8.888700 8.909282 9.277108 20 C 7.372823 5.318776 5.261095 4.931364 5.495090 21 C 8.341324 6.338633 6.491767 6.137505 6.787092 22 C 9.212237 7.410192 7.553788 7.333969 7.902541 23 C 9.215845 7.603567 7.587474 7.528032 7.942544 24 C 8.348916 6.779905 6.569539 6.589147 6.879261 25 C 7.384703 5.594753 5.322024 5.229787 5.568163 26 C 3.218328 2.512422 1.526216 2.538105 3.003482 27 C 3.606188 3.567810 2.533173 3.629265 3.682308 28 C 4.237659 4.702575 3.806453 4.778952 4.684911 29 C 4.539503 5.064434 4.351045 5.133811 5.126046 30 C 4.231982 4.383440 3.849075 4.427619 4.658704 31 C 3.575036 3.107890 2.562991 3.125096 3.624946 32 H 3.131939 4.461795 5.200852 6.636531 7.615848 33 H 1.080476 2.854822 3.539235 4.812915 5.838335 34 H 4.375817 2.655589 1.924541 2.487725 3.075456 35 H 4.872435 2.749971 2.166467 1.092105 2.154476 36 H 8.144788 5.732913 5.869197 4.953812 5.683872 37 H 8.579340 6.487959 6.781032 6.303464 7.067052 38 H 10.039819 8.262463 8.510145 8.263335 8.882929 39 H 8.602635 7.243164 6.914250 7.064386 7.216326 40 H 6.852426 5.129376 4.619188 4.608377 4.789509 41 H 3.913638 3.807964 2.725464 3.871175 3.833167 42 H 5.362980 6.109017 5.433901 6.185454 6.093890 43 H 4.886571 5.066514 4.698362 5.102200 5.371716 44 H 2.733442 1.090362 2.190364 2.807757 4.226710 45 H 3.308984 1.090311 2.180513 2.762010 4.198776 46 H 6.023843 4.220628 2.781886 2.169544 1.092036 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800457 4.242356 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613640 5.702161 0.000000 20 C 3.596574 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034765 2.503544 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420883 23 C 6.316427 5.202701 4.266744 1.435425 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720075 1.399873 26 C 3.866643 6.243129 5.748523 10.258705 6.749530 27 C 4.882184 7.240853 6.554881 10.498116 7.363959 28 C 6.137853 8.534728 7.908918 11.833935 8.745471 29 C 6.585749 8.991440 8.551318 12.879546 9.539209 30 C 5.874219 8.214212 7.955365 12.693978 9.079917 31 C 4.527829 6.848394 6.598262 11.451287 7.747350 32 H 6.812713 8.022374 7.120177 8.897768 7.200366 33 H 5.697677 7.608878 7.193532 11.235555 8.050070 34 H 2.452593 4.194871 3.175119 7.071896 3.772051 35 H 2.120056 4.267352 4.329135 9.790003 5.699093 36 H 3.489688 1.079781 2.208798 6.611421 2.940092 37 H 4.822888 2.753564 2.729236 4.584729 2.161153 38 H 6.859491 5.077100 4.648593 2.675413 3.403667 39 H 6.179937 5.875690 4.633379 2.675762 3.403989 40 H 3.778712 4.023041 2.686531 4.593561 2.150956 41 H 4.904082 7.143391 6.283376 9.740142 6.905385 42 H 7.650931 10.059245 9.629154 13.898183 10.611101 43 H 6.517839 8.773343 8.654941 13.585787 9.854572 44 H 3.356168 5.095551 4.951173 9.787926 6.059461 45 H 2.579630 3.931033 3.509191 8.029978 4.423497 46 H 2.771811 4.805722 4.202336 8.590467 5.102806 47 H 2.697409 4.501030 4.416710 9.468533 5.611707 48 H 3.440360 5.716463 5.412470 10.249638 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005838 9.042382 8.997991 7.904697 6.702547 27 C 8.678805 9.581035 9.337505 8.131706 7.056577 28 C 10.062002 10.964328 10.697998 9.472045 8.421339 29 C 10.818293 11.820308 11.680840 10.510339 9.378129 30 C 10.293823 11.396392 11.419520 10.343120 9.121270 31 C 8.937351 10.064364 10.147689 9.121933 7.867670 32 H 7.958757 8.392509 8.116736 7.367772 6.879356 33 H 9.047101 10.005589 10.068142 9.183565 8.136029 34 H 5.091484 5.978191 5.818176 4.709128 3.526666 35 H 6.793392 8.061473 8.385693 7.534676 6.162439 36 H 2.942652 4.262007 5.272424 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026211 8.650747 7.392208 6.418922 42 H 11.896290 12.887155 12.719676 11.529525 10.419246 43 H 11.021490 12.176232 12.282707 11.252635 9.998042 44 H 6.996772 8.149128 8.469485 7.717616 6.493452 45 H 5.341795 6.429211 6.724726 6.024393 4.851689 46 H 6.461547 7.448708 7.319081 6.159433 4.927945 47 H 6.817032 7.974631 8.117528 7.145066 5.828681 48 H 7.844090 8.946230 8.938046 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559251 5.492084 6.269253 7.036552 7.090131 33 H 3.050276 3.544645 3.919424 3.900449 3.445959 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758511 4.040216 4.998749 5.055828 4.099585 36 H 7.296783 8.316049 9.604896 10.031249 9.209546 37 H 8.304565 9.118251 10.487082 11.129004 10.480204 38 H 10.013706 10.597175 11.981352 12.807208 12.337573 39 H 8.131724 8.174288 9.461557 10.592644 10.567054 40 H 5.898141 6.137376 7.480394 8.486068 8.320223 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993132 4.928723 4.988013 4.059293 45 H 3.461362 4.469104 5.690037 6.121687 5.431059 46 H 3.332398 3.678419 4.770590 5.476001 5.248155 47 H 4.010130 4.742981 5.666653 5.989811 5.425330 48 H 2.668727 3.205905 3.956617 4.270781 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399144 0.000000 33 H 2.983709 4.162756 0.000000 34 H 4.434742 5.026406 4.940782 0.000000 35 H 2.823939 7.125602 4.717503 3.490635 0.000000 36 H 7.846068 8.836547 8.537614 5.235120 5.212420 37 H 9.101555 8.416491 9.218580 5.621961 6.806314 38 H 10.990900 9.139029 10.837234 6.998910 8.928229 39 H 9.422353 7.415621 9.463917 4.995817 8.072151 40 H 7.124647 6.526285 7.563988 2.752172 5.623868 41 H 3.367027 5.154280 4.127923 3.169632 4.522695 42 H 3.386795 7.794871 4.662439 6.930414 6.063102 43 H 2.135611 7.882642 3.961394 6.556478 4.572289 44 H 2.821867 5.161067 2.695784 3.633812 2.562415 45 H 4.113929 4.605662 3.796525 2.540023 3.070398 46 H 4.258866 7.390177 6.180673 2.647540 3.061409 47 H 4.432535 8.586674 6.758134 3.888610 2.512408 48 H 3.076581 7.833215 5.640896 3.742600 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789859 10.064661 7.332304 5.455023 42 H 11.095173 12.212073 13.878564 11.571056 9.507479 43 H 9.719636 11.124182 13.085653 11.528955 9.238505 44 H 5.985624 7.000150 8.945299 8.242332 6.075971 45 H 4.836533 5.447512 7.241197 6.598938 4.561452 46 H 5.816579 6.899035 8.475635 6.380682 4.040616 47 H 5.392998 7.007427 8.908432 7.556073 5.157879 48 H 6.714282 8.125815 9.936720 8.085674 5.700162 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475957 5.984970 4.539074 0.000000 45 H 4.538465 7.176857 6.087653 1.771928 0.000000 46 H 3.518060 6.435853 6.082565 4.762068 4.411486 47 H 4.911881 6.909237 6.005724 4.906646 4.853123 48 H 3.563958 5.171992 4.573536 4.424020 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319000 0.0729719 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726256717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301692332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001927 0.000001313 2 9 0.000000425 0.000001918 0.000001280 3 9 -0.000001639 -0.000000533 -0.000000637 4 8 -0.000000579 -0.000000543 -0.000000085 5 7 0.000001684 -0.000000518 0.000000030 6 7 0.000001743 -0.000001173 -0.000000405 7 7 0.000002075 -0.000001243 -0.000000443 8 7 -0.000000080 0.000000392 0.000000208 9 7 -0.000000073 -0.000003104 -0.000002013 10 6 0.000001926 -0.000001763 -0.000000417 11 6 0.000001782 -0.000000694 -0.000000100 12 6 0.000001084 0.000000531 0.000000345 13 6 0.000000087 0.000000366 0.000000275 14 6 -0.000000529 0.000001401 0.000000632 15 6 -0.000001778 0.000001338 0.000000445 16 6 -0.000000488 0.000001136 0.000000409 17 6 0.000000266 0.000001155 0.000000948 18 6 -0.000000161 0.000000461 0.000000505 19 6 -0.000000149 -0.000002452 -0.000001568 20 6 -0.000000072 -0.000000367 -0.000000122 21 6 0.000000562 -0.000000405 -0.000000116 22 6 0.000000394 -0.000000965 -0.000000647 23 6 -0.000000007 -0.000001807 -0.000001049 24 6 -0.000000612 -0.000001713 -0.000001236 25 6 -0.000000633 -0.000000957 -0.000000791 26 6 -0.000000262 0.000000442 0.000000231 27 6 -0.000000916 -0.000000074 -0.000000188 28 6 -0.000001076 0.000000086 -0.000000382 29 6 -0.000000755 0.000000610 0.000000281 30 6 -0.000000338 0.000001422 0.000000875 31 6 -0.000000145 0.000001291 0.000000634 32 1 0.000002285 -0.000002437 -0.000001048 33 1 0.000001793 -0.000000017 0.000000399 34 1 -0.000000396 -0.000000196 -0.000000579 35 1 -0.000000277 0.000001759 0.000001087 36 1 0.000000476 0.000001513 0.000000962 37 1 0.000000960 0.000000174 0.000000301 38 1 0.000000883 -0.000001114 -0.000000479 39 1 -0.000000986 -0.000002223 -0.000001660 40 1 -0.000000977 -0.000000941 -0.000000817 41 1 -0.000001135 -0.000000626 -0.000000622 42 1 -0.000001017 0.000000774 0.000000278 43 1 -0.000000104 0.000001921 0.000001183 44 1 0.000001371 0.000000801 0.000000881 45 1 0.000001200 0.000000207 0.000000537 46 1 -0.000001964 0.000000765 0.000000075 47 1 -0.000002001 0.000001952 0.000000781 48 1 -0.000001937 0.000001523 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000344 RMS 0.000000067 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 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= 4.05D-11 DEPred=-2.41D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00147 0.00289 0.00422 0.00640 Eigenvalues --- 0.00874 0.01046 0.01247 0.01357 0.01396 Eigenvalues --- 0.01567 0.01674 0.01796 0.01829 0.01896 Eigenvalues --- 0.01911 0.02037 0.02076 0.02092 0.02145 Eigenvalues --- 0.02209 0.02250 0.02369 0.02385 0.02453 Eigenvalues --- 0.02560 0.02644 0.02665 0.02877 0.02940 Eigenvalues --- 0.03219 0.03467 0.04021 0.04586 0.04686 Eigenvalues --- 0.04743 0.05147 0.05315 0.05474 0.05570 Eigenvalues --- 0.05808 0.06369 0.06913 0.07085 0.07359 Eigenvalues --- 0.07779 0.08162 0.09015 0.09240 0.10785 Eigenvalues --- 0.10894 0.11686 0.12298 0.12686 0.13012 Eigenvalues --- 0.13563 0.13715 0.14524 0.14705 0.15027 Eigenvalues --- 0.15310 0.15594 0.15774 0.15956 0.16235 Eigenvalues --- 0.16716 0.17241 0.18353 0.18628 0.19563 Eigenvalues --- 0.20479 0.20655 0.20820 0.20878 0.21652 Eigenvalues --- 0.22022 0.22245 0.22544 0.22761 0.23384 Eigenvalues --- 0.24155 0.24572 0.25122 0.25615 0.26674 Eigenvalues --- 0.27209 0.28376 0.28990 0.29679 0.30836 Eigenvalues --- 0.31203 0.31440 0.32527 0.33062 0.33368 Eigenvalues --- 0.33840 0.34039 0.34425 0.34584 0.34876 Eigenvalues --- 0.34894 0.35257 0.35332 0.35427 0.35572 Eigenvalues --- 0.35619 0.35723 0.35894 0.36336 0.36839 Eigenvalues --- 0.36870 0.37159 0.38463 0.39144 0.39593 Eigenvalues --- 0.40623 0.42290 0.42626 0.43057 0.43722 Eigenvalues --- 0.44287 0.44875 0.46373 0.46438 0.47262 Eigenvalues --- 0.48120 0.48507 0.48807 0.49260 0.50186 Eigenvalues --- 0.50984 0.51641 0.53139 0.54706 0.57740 Eigenvalues --- 0.59388 0.67054 1.25196 Eigenvalue 1 is 1.96D-11 Eigenvector: D19 D18 D17 D60 D54 1 0.27888 0.27676 0.23807 0.20549 0.19995 D61 D57 D55 D58 D48 1 0.19987 0.19737 0.19433 0.19175 -0.18388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-2.60994207D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40452 0.14066 -0.09623 -0.06145 0.61250 Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 -0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00001 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 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0.00001 0.00001 3.13922 D87 -3.11605 0.00000 0.00000 -0.00002 -0.00002 -3.11607 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00002 0.00002 0.00324 D95 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D96 3.14079 0.00000 0.00000 0.00003 0.00003 3.14081 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13504 0.00000 0.00000 0.00002 0.00002 -3.13502 D99 3.13839 0.00000 0.00000 -0.00002 -0.00002 3.13837 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00001 -0.00002 -3.10970 D102 0.02725 0.00000 0.00000 -0.00001 -0.00001 0.02724 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00001 3.10877 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13915 0.00000 0.00000 0.00002 0.00002 3.13917 D110 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D111 0.00225 0.00000 0.00000 0.00001 0.00001 0.00226 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 -0.00002 -0.00002 -3.14043 D114 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14038 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00002 0.00002 3.13177 D122 0.00070 0.00000 0.00000 0.00002 0.00001 0.00072 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000045 0.000004 NO Predicted change in Energy=-1.909158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927864 6.677467 2 9 0 -2.006629 10.812479 2.835579 3 9 0 2.412472 9.468782 0.000268 4 8 0 1.072995 8.393453 4.471722 5 7 0 1.117106 11.170098 5.084241 6 7 0 2.152123 10.907012 5.913950 7 7 0 2.698860 12.551810 4.461735 8 7 0 -0.511443 7.358182 6.486312 9 7 0 3.789893 4.281510 11.978247 10 6 0 3.071463 11.760128 5.502158 11 6 0 1.463216 12.146015 4.227193 12 6 0 -0.104888 10.396272 5.145462 13 6 0 -0.064438 9.169085 4.193673 14 6 0 -1.365214 8.319611 4.372346 15 6 0 -1.373892 7.104424 3.433699 16 6 0 -1.499461 7.859440 5.800531 17 6 0 -2.209285 7.235700 8.040679 18 6 0 -0.890994 7.007055 7.765410 19 6 0 2.997841 4.743889 11.268210 20 6 0 0.109628 6.428810 8.681400 21 6 0 -0.108410 6.398249 10.064240 22 6 0 0.832820 5.843332 10.916323 23 6 0 2.017463 5.315862 10.389489 24 6 0 2.251186 5.348607 9.010384 25 6 0 1.300487 5.902359 8.167262 26 6 0 0.062703 9.652314 2.751566 27 6 0 1.188236 9.325177 1.997443 28 6 0 1.313637 9.799250 0.701833 29 6 0 0.353463 10.599870 0.105905 30 6 0 -0.775086 10.932381 0.846858 31 6 0 -0.898895 10.457710 2.141338 32 1 0 4.042761 11.817588 5.972797 33 1 0 0.793243 12.525478 3.469191 34 1 0 0.904173 7.946112 5.320631 35 1 0 -2.219747 8.957274 4.136024 36 1 0 -2.757814 7.022101 8.945896 37 1 0 -1.011561 6.825357 10.485910 38 1 0 0.658244 5.825141 11.985877 39 1 0 3.169833 4.940031 8.605207 40 1 0 1.475244 5.923986 7.098098 41 1 0 1.961425 8.705045 2.430516 42 1 0 0.486028 10.953277 -0.909362 43 1 0 -1.558313 11.555687 0.432409 44 1 0 -0.946342 11.045164 4.900975 45 1 0 -0.210065 10.061636 6.177807 46 1 0 -0.494805 6.482374 3.614827 47 1 0 -2.270574 6.503186 3.600102 48 1 0 -1.365151 7.426842 2.390130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904472 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649043 4.244142 4.790035 0.000000 5 N 5.471985 3.865500 5.515363 2.843745 0.000000 6 N 5.994128 5.174990 6.091627 3.092332 1.352365 7 N 7.660712 5.273641 5.430632 4.464916 2.190568 8 N 2.553178 5.243625 7.421097 2.764200 4.375921 9 N 9.348823 12.642848 13.125436 8.979840 10.105631 10 C 7.269396 5.813406 5.996276 4.048478 2.083818 11 C 6.607090 3.969224 5.092697 3.780713 1.344149 12 C 4.096426 3.020830 5.802616 2.419218 1.447696 13 C 4.035563 2.883968 4.879502 1.404518 2.488617 14 C 2.848933 2.997909 5.891228 2.441350 3.846295 15 C 3.717698 3.808908 5.631624 2.954038 5.045698 16 C 1.733224 4.215282 7.178875 2.944220 4.280182 17 C 1.717992 6.318820 9.539156 4.985098 5.940109 18 C 2.539592 6.326858 8.790359 4.077712 5.343413 19 C 8.191558 11.531772 12.232489 7.950886 9.114538 20 C 3.986051 7.607149 9.481907 4.744395 6.036090 21 C 4.704281 8.679989 10.819730 6.054157 7.005200 22 C 6.078596 9.902188 11.610317 6.934961 7.903698 23 C 6.760579 10.171906 11.195476 6.736731 7.951628 24 C 6.292499 9.279608 9.908786 5.590946 7.112700 25 C 4.975475 7.967004 8.980851 4.462546 6.106368 26 C 5.265278 2.373853 3.622808 2.358889 2.976039 27 C 6.429388 3.622390 2.346930 2.646403 3.596820 28 C 7.599774 4.074761 1.344931 4.030662 4.596014 29 C 7.843673 3.614742 2.351603 4.944327 5.068742 30 C 6.924004 2.342239 3.608235 4.795957 4.646753 31 C 5.600130 1.354588 4.065379 3.685132 3.637642 32 H 8.070135 6.888215 6.621619 4.774667 3.125417 33 H 6.765056 3.342920 4.898849 4.261099 2.133150 34 H 4.126564 4.781664 5.735831 0.974300 3.239646 35 H 2.848927 2.275602 6.230856 3.357490 4.114645 36 H 2.453864 7.229608 10.618021 6.047639 6.865368 37 H 4.432322 8.684173 11.342856 6.555513 7.251622 38 H 6.777281 10.756535 12.649437 7.951778 8.741379 39 H 7.114959 9.724712 9.753367 5.780013 7.444772 40 H 4.914956 7.361377 7.988940 3.627385 5.630771 41 H 6.571603 4.511187 2.587052 2.247871 3.719089 42 H 8.877840 4.500861 2.596600 5.987762 6.030634 43 H 7.363415 2.555106 4.506556 5.765375 5.380156 44 H 4.130604 2.333284 6.146832 3.360588 2.075335 45 H 3.542150 3.868061 6.737296 2.709207 2.045962 46 H 4.208289 4.652166 5.516876 2.616197 5.170318 47 H 3.467223 4.384538 6.609423 3.938563 5.954755 48 H 4.613226 3.474545 4.914406 3.348420 5.237538 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473966 6.432630 0.000000 9 N 9.129911 11.228810 7.624222 0.000000 10 C 1.320062 1.359439 5.760460 9.918952 0.000000 11 C 2.203377 1.321551 5.650331 11.284622 2.088276 12 C 2.438345 3.602060 3.345617 9.962258 3.475131 13 C 3.300438 4.376129 2.955567 9.967139 4.273115 14 C 4.630642 5.868237 2.474292 10.036489 5.726930 15 C 5.748400 6.878822 3.182241 10.375106 6.761307 16 C 4.757586 6.437128 1.302972 8.884989 6.016455 17 C 6.084685 8.072160 2.305152 7.760272 7.402759 18 C 5.281868 7.385502 1.379653 6.862019 6.589012 19 C 8.207766 10.362487 6.481986 1.159868 9.081871 20 C 5.646668 7.874061 2.463305 5.387435 6.877717 21 C 6.531758 8.782662 3.726322 4.831229 7.724890 22 C 7.239141 9.494604 4.871017 3.508740 8.326655 23 C 7.163068 9.378780 5.079490 2.595293 8.156316 24 C 6.363457 8.530930 4.247523 3.509206 7.354462 25 C 5.554211 7.739612 2.868467 4.831967 6.674773 26 C 3.992570 4.275638 4.420522 11.307923 4.589256 27 C 4.332471 4.331960 5.187285 11.481448 4.664606 28 C 5.394104 4.861306 6.538343 12.795891 5.475227 29 C 6.087931 5.318291 7.208759 13.881039 6.152501 30 C 5.851890 5.268604 6.681904 13.747034 6.095319 31 C 4.872698 4.765852 5.351261 12.525772 5.362382 32 H 2.099315 2.151386 6.394589 9.639598 1.080844 33 H 3.231538 2.148771 6.124229 12.220760 3.147856 34 H 3.267466 5.017077 1.925731 8.128994 4.390537 35 H 5.106442 6.100777 3.316512 10.930646 6.141597 36 H 6.956488 8.969988 3.347938 7.718708 8.263698 37 H 6.897219 9.102207 4.065809 5.634908 8.115469 38 H 8.057629 10.296840 5.827830 3.491430 9.115169 39 H 6.624459 8.679249 4.887634 3.492209 7.493485 40 H 5.166326 7.237106 2.525495 5.645457 6.257435 41 H 4.125450 4.412172 4.937469 10.680362 4.472214 42 H 7.023930 6.024999 8.283456 14.883496 6.960105 43 H 6.650970 5.945692 7.440747 14.656853 6.868695 44 H 3.262774 3.968680 4.036863 10.875050 4.124967 45 H 2.522740 4.196155 2.737639 9.113431 3.756301 46 H 5.645318 6.910485 3.002123 9.651385 6.643415 47 H 6.656412 7.875503 3.486512 10.576314 7.732438 48 H 6.074546 6.860979 4.184763 11.331354 6.938705 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346187 1.553553 0.000000 14 C 4.760510 2.549245 1.563825 0.000000 15 C 5.839217 3.921322 2.560284 1.535517 0.000000 16 C 5.443122 2.968074 2.521201 1.506483 2.487510 17 C 7.220882 4.774933 4.810177 3.917141 4.683949 18 C 6.668598 4.355328 4.256157 3.668865 4.359632 19 C 10.330656 8.891816 8.888700 8.909263 9.277054 20 C 7.372828 5.318799 5.261093 4.931352 5.495056 21 C 8.341339 6.338657 6.491766 6.137495 6.787062 22 C 9.212257 7.410222 7.553789 7.333958 7.902506 23 C 9.215860 7.603601 7.587475 7.528015 7.942496 24 C 8.348926 6.779943 6.569542 6.589128 6.879208 25 C 7.384705 5.594784 5.322023 5.229766 5.568113 26 C 3.218301 2.512429 1.526220 2.538104 3.003474 27 C 3.606179 3.567834 2.533177 3.629247 3.682265 28 C 4.237670 4.702604 3.806461 4.778937 4.684868 29 C 4.539509 5.064453 4.351050 5.133805 5.126023 30 C 4.231970 4.383443 3.849078 4.427627 4.658709 31 C 3.575016 3.107891 2.562997 3.125111 3.624962 32 H 3.131940 4.461795 5.200859 6.636526 7.615843 33 H 1.080474 2.854828 3.539190 4.812894 5.838284 34 H 4.375765 2.655592 1.924553 2.487742 3.075472 35 H 4.872433 2.749966 2.166459 1.092104 2.154480 36 H 8.144799 5.732918 5.869195 4.953810 5.683866 37 H 8.579362 6.487979 6.781029 6.303454 7.067025 38 H 10.039851 8.262498 8.510152 8.263330 8.882899 39 H 8.602660 7.243217 6.914264 7.064370 7.216268 40 H 6.852436 5.129419 4.619196 4.608356 4.789450 41 H 3.913635 3.807996 2.725468 3.871148 3.833106 42 H 5.362996 6.109037 5.433904 6.185445 6.093862 43 H 4.886565 5.066513 4.698365 5.102213 5.371731 44 H 2.733465 1.090358 2.190366 2.807765 4.226716 45 H 3.308988 1.090311 2.180515 2.762012 4.198777 46 H 6.023758 4.220601 2.781850 2.169535 1.092038 47 H 6.795289 4.715342 3.510894 2.171505 1.092344 48 H 5.800436 4.242362 2.824895 2.173986 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734850 6.613640 5.702155 0.000000 20 C 3.596564 2.537509 1.474669 4.227567 0.000000 21 C 4.716919 3.034765 2.503538 3.719576 1.400258 22 C 5.972902 4.411623 3.775452 2.453552 2.420883 23 C 6.316414 5.202699 4.266737 1.435425 2.792142 24 C 5.538483 4.939357 3.764799 2.453763 2.421021 25 C 4.155874 3.756637 2.486851 3.720073 1.399869 26 C 3.866644 6.243130 5.748527 10.258698 6.749526 27 C 4.882170 7.240841 6.554871 10.498095 7.363940 28 C 6.137842 8.534719 7.908911 11.833915 8.745455 29 C 6.585746 8.991439 8.551317 12.879531 9.539199 30 C 5.874228 8.214222 7.955374 12.693974 9.079918 31 C 4.527845 6.848409 6.598278 11.451293 7.747359 32 H 6.812697 8.022338 7.120157 8.897779 7.200347 33 H 5.697679 7.608905 7.193549 11.235572 8.050082 34 H 2.452605 4.194874 3.175122 7.071872 3.772038 35 H 2.120055 4.267348 4.329132 9.789991 5.699084 36 H 3.489687 1.079781 2.208798 6.611426 2.940098 37 H 4.822878 2.753557 2.729225 4.584736 2.161150 38 H 6.859488 5.077104 4.648592 2.675418 3.403670 39 H 6.179925 5.875687 4.633376 2.675750 3.403987 40 H 3.778695 4.023035 2.686528 4.593557 2.150953 41 H 4.904058 7.143370 6.283356 9.740111 6.905357 42 H 7.650925 10.059241 9.629150 13.898164 10.611088 43 H 6.517855 8.773359 8.654956 13.585790 9.854579 44 H 3.356185 5.095565 4.951199 9.787968 6.059489 45 H 2.579641 3.931042 3.509218 8.030024 4.423528 46 H 2.771812 4.805737 4.202332 8.590412 5.102780 47 H 2.697392 4.501007 4.416663 9.468431 5.611637 48 H 3.440351 5.716451 5.412457 10.249597 6.538434 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399700 0.000000 24 C 2.789275 2.426751 1.399152 0.000000 25 C 2.414420 2.789182 2.407556 1.386119 0.000000 26 C 8.005837 9.042383 8.997987 7.904692 6.702540 27 C 8.678792 9.581023 9.337487 8.131686 7.056554 28 C 10.061993 10.964319 10.697982 9.472024 8.421316 29 C 10.818290 11.820304 11.680828 10.510322 9.378110 30 C 10.293830 11.396399 11.419519 10.343114 9.121263 31 C 8.937364 10.064378 10.147696 9.121938 7.867673 32 H 7.958729 8.392491 8.116738 7.367794 6.879366 33 H 9.047132 10.005620 10.068158 9.183567 8.136024 34 H 5.091467 5.978173 5.818157 4.709114 3.526656 35 H 6.793387 8.061468 8.385682 7.534661 6.162422 36 H 2.942656 4.262010 5.272427 5.281555 4.281343 37 H 1.084393 2.133394 3.385685 3.873434 3.402002 38 H 2.146835 1.083860 2.157614 3.408535 3.873017 39 H 3.873249 3.408643 2.157050 1.083981 2.147633 40 H 3.395716 3.872733 3.390733 2.142425 1.083568 41 H 8.238888 9.026189 8.650720 7.392179 6.418890 42 H 11.896284 12.887150 12.719661 11.529504 10.419224 43 H 11.021504 12.176246 12.282712 11.252634 9.998040 44 H 6.996803 8.149164 8.469523 7.717654 6.493482 45 H 5.341826 6.429248 6.724769 6.024441 4.851730 46 H 6.461525 7.448678 7.319035 6.159377 4.927895 47 H 6.816968 7.974556 8.117436 7.144965 5.828586 48 H 7.844066 8.946203 8.938012 7.824623 6.542548 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825231 2.428910 1.384940 0.000000 30 C 2.443026 2.785962 2.380711 1.390395 0.000000 31 C 1.394888 2.378960 2.720485 2.394075 1.384311 32 H 5.559281 5.492164 6.269360 7.036632 7.090169 33 H 3.050205 3.544572 3.919362 3.900394 3.445903 34 H 3.196763 3.609168 4.993503 5.876996 5.634923 35 H 2.758511 4.040202 4.998739 5.055828 4.099598 36 H 7.296785 8.316038 9.604887 10.031248 9.209556 37 H 8.304565 9.118239 10.487075 11.129005 10.480214 38 H 10.013712 10.597168 11.981349 12.807212 12.337588 39 H 8.131727 8.174276 9.461543 10.592633 10.567054 40 H 5.898139 6.137358 7.480374 8.486050 8.320217 41 H 2.146051 1.081636 2.145986 3.402899 3.867492 42 H 3.908210 3.404896 2.147711 1.083160 2.162211 43 H 3.410133 3.868855 3.377241 2.162193 1.083385 44 H 2.752847 3.993154 4.928753 4.988034 4.059300 45 H 3.461369 4.469124 5.690062 6.121704 5.431065 46 H 3.332349 3.678327 4.770499 5.475935 5.248121 47 H 4.010137 4.742944 5.666619 5.989808 5.425367 48 H 2.668732 3.205880 3.956586 4.270764 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399165 0.000000 33 H 2.983654 4.162754 0.000000 34 H 4.434759 5.026369 4.940722 0.000000 35 H 2.823957 7.125598 4.717506 3.490647 0.000000 36 H 7.846083 8.836506 8.537650 5.235121 5.212416 37 H 9.101570 8.416456 9.218625 5.621942 6.806309 38 H 10.990921 9.139010 10.837282 6.998893 8.928230 39 H 9.422364 7.415684 9.463924 4.995816 8.072139 40 H 7.124652 6.526331 7.563980 2.752182 5.623849 41 H 3.367030 5.154381 4.127857 3.169626 4.522674 42 H 3.386793 7.794966 4.662395 6.930418 6.063099 43 H 2.135608 7.882672 3.961358 6.556491 4.572308 44 H 2.821871 5.161065 2.695829 3.633818 2.562420 45 H 4.113933 4.605641 3.796544 2.540023 3.070394 46 H 4.258844 7.390131 6.180565 2.647534 3.061405 47 H 4.432579 8.586661 6.758115 3.888608 2.512437 48 H 3.076598 7.833241 5.640845 3.742634 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726907 2.457353 0.000000 39 H 6.291907 4.957374 4.303537 0.000000 40 H 4.747525 4.298132 4.956576 2.472080 0.000000 41 H 8.219106 8.789838 10.064644 7.332285 5.454996 42 H 11.095169 12.212072 13.878567 11.571040 9.507456 43 H 9.719653 11.124200 13.085675 11.528959 9.238502 44 H 5.985637 7.000179 8.945343 8.242383 6.076009 45 H 4.836540 5.447536 7.241238 6.599002 4.561508 46 H 5.816598 6.899018 8.475609 6.380618 4.040552 47 H 5.392976 7.007371 8.908364 7.555962 5.157771 48 H 6.714269 8.125790 9.936697 8.085635 5.700121 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475985 5.984994 4.539077 0.000000 45 H 4.538491 7.176875 6.087656 1.771928 0.000000 46 H 3.517943 6.435782 6.082543 4.762049 4.411469 47 H 4.911815 6.909228 6.005777 4.906671 4.853125 48 H 3.563922 5.171968 4.573548 4.424025 4.756350 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774657 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): 0.2318991 0.0729717 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4730386891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4305821864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000075 0.000007 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2782 373. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000616 0.000002290 0.000001462 2 9 0.000000667 0.000001683 0.000001675 3 9 -0.000000116 -0.000000170 -0.000001311 4 8 0.000000382 -0.000000495 -0.000000610 5 7 0.000007055 0.000000098 -0.000000506 6 7 0.000003440 0.000000277 0.000001048 7 7 0.000002286 -0.000000667 0.000001647 8 7 -0.000003998 0.000002299 0.000001184 9 7 -0.000002097 -0.000002534 -0.000001684 10 6 0.000000357 -0.000004271 0.000000167 11 6 0.000000741 -0.000000579 -0.000002806 12 6 0.000001175 -0.000001529 0.000001021 13 6 0.000003268 0.000001547 0.000000887 14 6 -0.000001999 0.000000373 0.000000758 15 6 0.000000390 0.000001169 0.000000116 16 6 0.000001661 0.000001134 0.000000220 17 6 0.000001269 0.000000776 0.000000879 18 6 0.000000965 0.000000507 -0.000002200 19 6 0.000002422 -0.000002832 -0.000002651 20 6 -0.000002630 -0.000000464 0.000002989 21 6 0.000001368 -0.000000949 0.000000673 22 6 0.000001888 -0.000002018 -0.000001903 23 6 -0.000001841 -0.000001389 0.000000504 24 6 -0.000001467 -0.000002067 -0.000001504 25 6 0.000002290 -0.000003491 -0.000001099 26 6 -0.000001733 0.000000631 0.000000157 27 6 -0.000000317 -0.000000049 -0.000001292 28 6 -0.000000569 -0.000002946 0.000003930 29 6 -0.000002805 0.000002334 -0.000000502 30 6 -0.000000876 0.000001567 -0.000001233 31 6 0.000000742 -0.000000409 0.000003637 32 1 0.000001320 -0.000002781 -0.000002065 33 1 0.000000529 0.000000776 0.000000126 34 1 -0.000002099 0.000000461 -0.000001734 35 1 -0.000001339 0.000002098 0.000000596 36 1 0.000000384 0.000001714 0.000001068 37 1 0.000000906 0.000000767 0.000000910 38 1 0.000000482 -0.000000533 -0.000000476 39 1 -0.000000639 -0.000001485 -0.000002071 40 1 -0.000000579 -0.000000237 -0.000000773 41 1 -0.000001906 0.000000124 -0.000001185 42 1 -0.000000885 0.000001076 -0.000000278 43 1 0.000000223 0.000002011 0.000001256 44 1 -0.000000605 0.000001844 0.000000440 45 1 0.000000321 -0.000000024 0.000000027 46 1 -0.000003220 0.000000669 -0.000000512 47 1 -0.000002174 0.000002412 0.000001077 48 1 -0.000002023 0.000001282 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007055 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003323 RMS 0.000000844 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 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 6.45D-10 DEPred=-1.91D-11 R=-3.38D+01 Trust test=-3.38D+01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00198 0.00316 0.00385 0.00643 Eigenvalues --- 0.00783 0.00948 0.01079 0.01146 0.01329 Eigenvalues --- 0.01378 0.01499 0.01757 0.01817 0.01878 Eigenvalues --- 0.01916 0.01955 0.02077 0.02100 0.02132 Eigenvalues --- 0.02198 0.02207 0.02255 0.02331 0.02355 Eigenvalues --- 0.02409 0.02480 0.02565 0.02684 0.02807 Eigenvalues --- 0.02916 0.03330 0.03777 0.04103 0.04311 Eigenvalues --- 0.04727 0.04779 0.04984 0.05359 0.05476 Eigenvalues --- 0.05643 0.05772 0.06226 0.06533 0.07014 Eigenvalues --- 0.07835 0.08026 0.08259 0.08721 0.10686 Eigenvalues --- 0.10884 0.11155 0.12439 0.13144 0.13345 Eigenvalues --- 0.13662 0.13825 0.14363 0.14540 0.15105 Eigenvalues --- 0.15352 0.15555 0.15740 0.15791 0.16268 Eigenvalues --- 0.16620 0.17159 0.18129 0.18723 0.19361 Eigenvalues --- 0.19937 0.20455 0.20772 0.20845 0.21758 Eigenvalues --- 0.21898 0.22179 0.22392 0.22651 0.22975 Eigenvalues --- 0.23226 0.23632 0.24719 0.25127 0.25515 Eigenvalues --- 0.26978 0.27826 0.28547 0.29471 0.29692 Eigenvalues --- 0.30247 0.30947 0.31876 0.32146 0.32711 Eigenvalues --- 0.33256 0.34062 0.34206 0.34313 0.34833 Eigenvalues --- 0.34933 0.35125 0.35409 0.35488 0.35562 Eigenvalues --- 0.35585 0.35681 0.35898 0.36004 0.36317 Eigenvalues --- 0.36792 0.37206 0.37800 0.38699 0.39792 Eigenvalues --- 0.40167 0.41162 0.42148 0.42698 0.43071 Eigenvalues --- 0.44051 0.45141 0.45509 0.45932 0.46363 Eigenvalues --- 0.47730 0.47850 0.48028 0.48444 0.49654 Eigenvalues --- 0.49999 0.50331 0.51925 0.53354 0.57303 Eigenvalues --- 0.59099 0.66889 1.24237 Eigenvalue 1 is 1.73D-10 Eigenvector: D15 D16 D14 D18 D54 1 0.34726 0.27771 0.25218 0.21790 -0.15971 D13 D30 D55 D60 D19 1 0.15877 0.15638 -0.15376 -0.15018 0.14835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-3.60435751D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01847 0.44322 0.26117 0.19528 0.08186 Iteration 1 RMS(Cart)= 0.00004551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00001 0.00000 0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00001 0.00000 0.00001 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 -0.00001 0.00000 -0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00002 0.00000 -0.00002 1.86054 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11307 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25545 0.00000 -0.00001 0.00000 -0.00001 2.25544 A6 1.78841 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95763 0.00000 0.00001 0.00000 0.00001 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86035 0.00000 0.00001 0.00000 0.00001 1.86036 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89707 0.00000 0.00000 0.00000 -0.00001 1.89706 A21 1.91349 0.00000 0.00001 0.00000 0.00001 1.91350 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92528 0.00000 -0.00001 0.00000 -0.00001 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09919 0.00000 -0.00001 0.00000 -0.00001 2.09918 A56 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09282 0.00000 0.00001 0.00000 0.00001 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14153 A85 3.14185 0.00000 0.00001 0.00000 0.00001 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 -0.00001 0.00000 -0.00001 -3.11312 D5 1.26510 0.00000 0.00001 0.00000 0.00001 1.26510 D6 -0.84829 0.00000 0.00001 0.00000 0.00001 -0.84828 D7 -2.94936 0.00000 0.00001 0.00000 0.00001 -2.94935 D8 0.00507 0.00000 -0.00001 0.00000 -0.00001 0.00506 D9 3.08668 0.00000 0.00002 0.00000 0.00003 3.08671 D10 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14009 0.00000 0.00002 0.00000 0.00002 -3.14007 D12 -3.08132 0.00000 -0.00003 0.00000 -0.00004 -3.08136 D13 0.06783 0.00000 -0.00001 0.00000 -0.00002 0.06781 D14 -1.58224 0.00000 0.00003 -0.00001 0.00002 -1.58222 D15 2.55933 0.00000 0.00003 -0.00001 0.00003 2.55936 D16 0.51566 0.00000 0.00003 -0.00001 0.00003 0.51569 D17 1.48639 0.00000 0.00007 0.00000 0.00006 1.48646 D18 -0.65522 0.00000 0.00007 0.00000 0.00007 -0.65515 D19 -2.69890 0.00000 0.00007 0.00000 0.00007 -2.69882 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13199 D22 -0.00083 0.00000 -0.00001 0.00000 -0.00001 -0.00084 D23 -3.13530 0.00000 -0.00001 0.00000 -0.00002 -3.13532 D24 0.00409 0.00000 0.00000 0.00000 0.00001 0.00409 D25 3.13777 0.00000 -0.00002 0.00000 -0.00002 3.13775 D26 -0.00854 0.00000 0.00001 0.00000 0.00000 -0.00854 D27 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D28 0.01516 0.00000 -0.00001 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D30 0.95311 0.00000 0.00001 0.00000 0.00001 0.95312 D31 3.07521 0.00000 0.00001 0.00000 0.00001 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0.00000 -0.00003 2.04350 D51 -1.06622 0.00000 -0.00002 0.00000 -0.00002 -1.06624 D52 -2.13096 0.00000 -0.00004 0.00000 -0.00004 -2.13100 D53 1.04246 0.00000 -0.00003 0.00000 -0.00002 1.04244 D54 1.00708 0.00000 0.00004 0.00000 0.00005 1.00713 D55 3.10353 0.00000 0.00004 0.00000 0.00004 3.10357 D56 -1.08918 0.00000 0.00003 0.00000 0.00003 -1.08915 D57 -1.13151 0.00000 0.00004 0.00000 0.00004 -1.13147 D58 0.96494 0.00000 0.00004 0.00000 0.00004 0.96498 D59 3.05541 0.00000 0.00003 0.00000 0.00003 3.05545 D60 3.08505 0.00000 0.00004 0.00000 0.00005 3.08509 D61 -1.10169 0.00000 0.00004 0.00000 0.00004 -1.10165 D62 0.98879 0.00000 0.00003 0.00000 0.00004 0.98882 D63 2.36967 0.00000 0.00002 0.00000 0.00002 2.36969 D64 -0.78754 0.00000 0.00002 0.00000 0.00002 -0.78752 D65 -1.76455 0.00000 0.00002 0.00000 0.00002 -1.76453 D66 1.36142 0.00000 0.00003 0.00000 0.00003 1.36144 D67 0.30965 0.00000 0.00002 0.00000 0.00002 0.30966 D68 -2.84757 0.00000 0.00002 0.00000 0.00002 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10446 0.00000 0.00001 0.00000 0.00001 3.10447 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83196 0.00000 -0.00001 0.00000 -0.00001 2.83194 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00001 -0.32083 D76 2.82299 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13262 0.00000 0.00001 0.00000 0.00001 3.13263 D78 -0.02747 0.00000 -0.00001 0.00000 -0.00001 -0.02747 D79 -0.01117 0.00000 -0.00001 0.00000 -0.00001 -0.01118 D80 3.11192 0.00000 -0.00002 0.00000 -0.00002 3.11190 D81 -3.13626 0.00000 -0.00001 0.00000 -0.00001 -3.13627 D82 -0.00123 0.00000 0.00001 0.00000 0.00001 -0.00122 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14065 0.00000 0.00003 0.00000 0.00003 -3.14062 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11607 0.00000 0.00002 0.00000 0.00002 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00001 0.01588 D89 3.13795 0.00000 -0.00001 0.00000 -0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13159 0.00000 0.00001 0.00000 0.00001 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00324 0.00000 -0.00001 0.00000 -0.00002 0.00322 D95 -0.00398 0.00000 -0.00001 0.00000 -0.00001 -0.00399 D96 3.14081 0.00000 -0.00003 0.00000 -0.00003 3.14079 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13502 0.00000 -0.00002 0.00000 -0.00002 -3.13504 D99 3.13837 0.00000 0.00002 0.00000 0.00002 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10970 0.00000 0.00002 0.00000 0.00002 -3.10968 D102 0.02724 0.00000 0.00001 0.00000 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 -0.00001 0.00000 -0.00001 3.10876 D107 -3.13281 0.00000 0.00002 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 -0.00002 0.00000 -0.00002 3.13915 D110 -0.00044 0.00000 -0.00001 0.00000 -0.00001 -0.00045 D111 0.00226 0.00000 -0.00001 0.00000 -0.00001 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14043 0.00000 0.00002 0.00000 0.00002 -3.14041 D114 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13177 0.00000 -0.00002 0.00000 -0.00002 3.13175 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.952616D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927842 6.677456 2 9 0 -2.006636 10.812452 2.835599 3 9 0 2.412498 9.468886 0.000276 4 8 0 1.072988 8.393392 4.471680 5 7 0 1.117143 11.170046 5.084232 6 7 0 2.152182 10.906931 5.913905 7 7 0 2.698855 12.551817 4.461765 8 7 0 -0.511450 7.358174 6.486301 9 7 0 3.789865 4.281585 11.978332 10 6 0 3.071497 11.760078 5.502130 11 6 0 1.463211 12.146016 4.227228 12 6 0 -0.104858 10.396224 5.145460 13 6 0 -0.064431 9.169051 4.193655 14 6 0 -1.365223 8.319594 4.372329 15 6 0 -1.373930 7.104415 3.433671 16 6 0 -1.499468 7.859422 5.800515 17 6 0 -2.209285 7.235684 8.040669 18 6 0 -0.890994 7.007044 7.765399 19 6 0 2.997845 4.743943 11.268246 20 6 0 0.109626 6.428806 8.681401 21 6 0 -0.108412 6.398261 10.064242 22 6 0 0.832820 5.843357 10.916331 23 6 0 2.017468 5.315891 10.389508 24 6 0 2.251197 5.348628 9.010403 25 6 0 1.300495 5.902359 8.167273 26 6 0 0.062700 9.652300 2.751557 27 6 0 1.188242 9.325196 1.997432 28 6 0 1.313644 9.799302 0.701838 29 6 0 0.353457 10.599920 0.105919 30 6 0 -0.775100 10.932397 0.846874 31 6 0 -0.898903 10.457700 2.141348 32 1 0 4.042811 11.817519 5.972737 33 1 0 0.793203 12.525520 3.469275 34 1 0 0.904150 7.946043 5.320580 35 1 0 -2.219751 8.957269 4.136014 36 1 0 -2.757812 7.022090 8.945889 37 1 0 -1.011559 6.825379 10.485912 38 1 0 0.658241 5.825187 11.985885 39 1 0 3.169859 4.940078 8.605231 40 1 0 1.475265 5.923996 7.098111 41 1 0 1.961437 8.705068 2.430495 42 1 0 0.486026 10.953355 -0.909338 43 1 0 -1.558331 11.555707 0.432439 44 1 0 -0.946313 11.045127 4.900987 45 1 0 -0.210036 10.061577 6.177800 46 1 0 -0.494882 6.482316 3.614808 47 1 0 -2.270647 6.503223 3.600054 48 1 0 -1.365157 7.426839 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649055 4.244137 4.790034 0.000000 5 N 5.472000 3.865517 5.515296 2.843760 0.000000 6 N 5.994160 5.175003 6.091530 3.092337 1.352365 7 N 7.660720 5.273657 5.430593 4.464979 2.190564 8 N 2.553176 5.243591 7.421125 2.764203 4.375898 9 N 9.348824 12.642833 13.125511 8.979878 10.105590 10 C 7.269419 5.813417 5.996185 4.048510 2.083813 11 C 6.607090 3.969240 5.092670 3.780769 1.344149 12 C 4.096434 3.020838 5.802581 2.419222 1.447700 13 C 4.035574 2.883964 4.879498 1.404516 2.488619 14 C 2.848938 2.997882 5.891256 2.441350 3.846300 15 C 3.717696 3.808878 5.631693 2.954037 5.045706 16 C 1.733227 4.215250 7.178902 2.944225 4.280180 17 C 1.717993 6.318789 9.539182 4.985106 5.940105 18 C 2.539595 6.326825 8.790385 4.077717 5.343393 19 C 8.191563 11.531746 12.232533 7.950903 9.114486 20 C 3.986055 7.607123 9.481943 4.744409 6.036064 21 C 4.704282 8.679955 10.819757 6.054173 7.005171 22 C 6.078598 9.902154 11.610344 6.934976 7.903659 23 C 6.760585 10.171880 11.195515 6.736746 7.951582 24 C 6.292507 9.279587 9.908831 5.590955 7.112651 25 C 4.975486 7.966987 8.980897 4.462557 6.106331 26 C 5.265282 2.373851 3.622808 2.358888 2.976033 27 C 6.429405 3.622389 2.346930 2.646402 3.596785 28 C 7.599788 4.074760 1.344933 4.030658 4.595969 29 C 7.843677 3.614742 2.351606 4.944326 5.068714 30 C 6.923996 2.342241 3.608238 4.795956 4.646747 31 C 5.600119 1.354588 4.065380 3.685128 3.637643 32 H 8.070167 6.888222 6.621501 4.774689 3.125411 33 H 6.765037 3.342939 4.898886 4.261170 2.133151 34 H 4.126563 4.781643 5.735835 0.974299 3.239663 35 H 2.848934 2.275567 6.230876 3.357493 4.114652 36 H 2.453863 7.229575 10.618046 6.047648 6.865362 37 H 4.432326 8.684136 11.342877 6.555531 7.251596 38 H 6.777277 10.756492 12.649458 7.951790 8.741334 39 H 7.114968 9.724687 9.753407 5.780008 7.444701 40 H 4.914971 7.361362 7.988987 3.627380 5.630719 41 H 6.571629 4.511184 2.587052 2.247870 3.719041 42 H 8.877847 4.500863 2.596602 5.987762 6.030601 43 H 7.363400 2.555109 4.506558 5.765374 5.380156 44 H 4.130602 2.333292 6.146797 3.360591 2.075339 45 H 3.542156 3.868061 6.737268 2.709214 2.045971 46 H 4.208266 4.652166 5.517001 2.616230 5.170362 47 H 3.467219 4.384467 6.609494 3.938574 5.954758 48 H 4.613239 3.474527 4.914459 3.348393 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473952 6.432631 0.000000 9 N 9.129868 11.228795 7.624245 0.000000 10 C 1.320060 1.359439 5.760456 9.918926 0.000000 11 C 2.203382 1.321551 5.650321 11.284601 2.088278 12 C 2.438351 3.602059 3.345583 9.962220 3.475131 13 C 3.300433 4.376156 2.955559 9.967152 4.273122 14 C 4.630648 5.868257 2.474294 10.036519 5.726942 15 C 5.748404 6.878863 3.182266 10.375180 6.761327 16 C 4.757595 6.437138 1.302971 8.885009 6.016466 17 C 6.084700 8.072154 2.305148 7.760264 7.402768 18 C 5.281862 7.385494 1.379651 6.862024 6.589009 19 C 8.207712 10.362455 6.482002 1.159868 9.081831 20 C 5.646652 7.874053 2.463316 5.387436 6.877710 21 C 6.531745 8.782640 3.726330 4.831213 7.724880 22 C 7.239114 9.494575 4.871026 3.508717 8.326634 23 C 7.163023 9.378755 5.079505 2.595292 8.156284 24 C 6.363398 8.530911 4.247539 3.509228 7.354424 25 C 5.554167 7.739605 2.868485 4.831981 6.674751 26 C 3.992552 4.275666 4.420518 11.307949 4.589252 27 C 4.332416 4.331971 5.187299 11.481499 4.664570 28 C 5.394036 4.861296 6.538355 12.795944 5.475171 29 C 6.087887 5.318288 7.208763 13.881082 6.152463 30 C 5.851874 5.268617 6.681895 13.747056 6.095307 31 C 4.872690 4.765871 5.351243 12.525781 5.362380 32 H 2.099312 2.151382 6.394591 9.639578 1.080843 33 H 3.231543 2.148776 6.124217 12.220741 3.147860 34 H 3.267487 5.017139 1.925726 8.129038 4.390582 35 H 5.106454 6.100785 3.316511 10.930665 6.141605 36 H 6.956504 8.969976 3.347934 7.718688 8.263706 37 H 6.897214 9.102176 4.065816 5.634881 8.115459 38 H 8.057601 10.296798 5.827834 3.491394 9.115142 39 H 6.624367 8.679212 4.887646 3.492253 7.493417 40 H 5.166256 7.237093 2.525513 5.645480 6.257393 41 H 4.125376 4.412179 4.937495 10.680428 4.472166 42 H 7.023879 6.024985 8.283463 14.883545 6.960057 43 H 6.650961 5.945699 7.440732 14.656865 6.868685 44 H 3.262785 3.968663 4.036824 10.875003 4.124963 45 H 2.522764 4.196156 2.737592 9.113380 3.756314 46 H 5.645353 6.910582 3.002145 9.651466 6.643479 47 H 6.656423 7.875531 3.486565 10.576437 7.732459 48 H 6.074527 6.861004 4.184778 11.331416 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553552 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839250 3.921323 2.560290 1.535518 0.000000 16 C 5.443123 2.968063 2.521202 1.506484 2.487518 17 C 7.220867 4.774920 4.810179 3.917144 4.683959 18 C 6.668581 4.355299 4.256153 3.668869 4.359653 19 C 10.330620 8.891769 8.888698 8.909282 9.277112 20 C 7.372811 5.318768 5.261094 4.931365 5.495094 21 C 8.341308 6.338623 6.491765 6.137505 6.787095 22 C 9.212220 7.410182 7.553786 7.333969 7.902544 23 C 9.215829 7.603558 7.587472 7.528032 7.942547 24 C 8.348902 6.779897 6.569538 6.589147 6.879264 25 C 7.384692 5.594747 5.322024 5.229787 5.568166 26 C 3.218331 2.512423 1.526217 2.538104 3.003483 27 C 3.606192 3.567813 2.533173 3.629263 3.682306 28 C 4.237666 4.702578 3.806454 4.778950 4.684910 29 C 4.539510 5.064436 4.351046 5.133810 5.126047 30 C 4.231985 4.383440 3.849075 4.427620 4.658709 31 C 3.575037 3.107889 2.562991 3.125097 3.624952 32 H 3.131939 4.461795 5.200861 6.636536 7.615857 33 H 1.080476 2.854822 3.539230 4.812912 5.838331 34 H 4.375813 2.655589 1.924541 2.487724 3.075453 35 H 4.872436 2.749972 2.166466 1.092105 2.154476 36 H 8.144778 5.732905 5.869196 4.953813 5.683876 37 H 8.579323 6.487948 6.781028 6.303463 7.067055 38 H 10.039802 8.262452 8.510143 8.263335 8.882933 39 H 8.602621 7.243156 6.914249 7.064386 7.216329 40 H 6.852419 5.129372 4.619189 4.608377 4.789511 41 H 3.913643 3.807968 2.725464 3.871172 3.833161 42 H 5.362988 6.109019 5.433901 6.185453 6.093891 43 H 4.886574 5.066513 4.698362 5.102201 5.371723 44 H 2.733444 1.090361 2.190364 2.807756 4.226710 45 H 3.308984 1.090311 2.180514 2.762008 4.198774 46 H 6.023843 4.220628 2.781887 2.169544 1.092036 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242357 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734864 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716927 3.034764 2.503544 3.719573 1.400258 22 C 5.972910 4.411622 3.775457 2.453546 2.420882 23 C 6.316427 5.202700 4.266743 1.435425 2.792144 24 C 5.538498 4.939359 3.764803 2.453769 2.421024 25 C 4.155891 3.756639 2.486856 3.720075 1.399873 26 C 3.866643 6.243128 5.748523 10.258705 6.749531 27 C 4.882184 7.240853 6.554883 10.498120 7.363962 28 C 6.137853 8.534729 7.908921 11.833941 8.745475 29 C 6.585749 8.991439 8.551319 12.879549 9.539211 30 C 5.874219 8.214210 7.955364 12.693978 9.079917 31 C 4.527829 6.848392 6.598261 11.451285 7.747349 32 H 6.812712 8.022360 7.120164 8.897744 7.200350 33 H 5.697674 7.608872 7.193523 11.235539 8.050059 34 H 2.452595 4.194874 3.175122 7.071897 3.772055 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208798 6.611420 2.940091 37 H 4.822887 2.753563 2.729235 4.584729 2.161153 38 H 6.859491 5.077099 4.648593 2.675414 3.403667 39 H 6.179937 5.875689 4.633378 2.675763 3.403989 40 H 3.778712 4.023040 2.686531 4.593561 2.150956 41 H 4.904082 7.143393 6.283379 9.740148 6.905389 42 H 7.650931 10.059244 9.629155 13.898186 10.611103 43 H 6.517839 8.773340 8.654940 13.585786 9.854571 44 H 3.356165 5.095542 4.951164 9.787915 6.059451 45 H 2.579625 3.931023 3.509180 8.029967 4.423486 46 H 2.771811 4.805725 4.202339 8.590471 5.102809 47 H 2.697411 4.501036 4.416716 9.468539 5.611713 48 H 3.440360 5.716466 5.412473 10.249640 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005836 9.042381 8.997991 7.904699 6.702550 27 C 8.678807 9.581038 9.337509 8.131711 7.056582 28 C 10.062004 10.964331 10.698003 9.472051 8.421345 29 C 10.818293 11.820308 11.680843 10.510344 9.378133 30 C 10.293820 11.396390 11.419520 10.343121 9.121273 31 C 8.937347 10.064361 10.147687 9.121933 7.867671 32 H 7.958733 8.392483 8.116714 7.367757 6.879346 33 H 9.047088 10.005574 10.068128 9.183552 8.136018 34 H 5.091487 5.978194 5.818179 4.709129 3.526669 35 H 6.793391 8.061472 8.385692 7.534675 6.162439 36 H 2.942652 4.262006 5.272424 5.281554 4.281342 37 H 1.084394 2.133392 3.385684 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238915 9.026216 8.650754 7.392215 6.418928 42 H 11.896289 12.887156 12.719679 11.529530 10.419251 43 H 11.021486 12.176228 12.282706 11.252635 9.998044 44 H 6.996760 8.149116 8.469474 7.717608 6.493445 45 H 5.341783 6.429199 6.724715 6.024384 4.851680 46 H 6.461550 7.448711 7.319085 6.159436 4.927948 47 H 6.817038 7.974637 8.117534 7.145071 5.828686 48 H 7.844092 8.946232 8.938049 7.824663 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384314 32 H 5.559267 5.492111 6.269284 7.036578 7.090146 33 H 3.050269 3.544637 3.919417 3.900445 3.445954 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040212 4.998746 5.055825 4.099584 36 H 7.296782 8.316050 9.604896 10.031247 9.209543 37 H 8.304562 9.118251 10.487082 11.129001 10.480198 38 H 10.013704 10.597177 11.981354 12.807207 12.337570 39 H 8.131726 8.174293 9.461565 10.592650 10.567057 40 H 5.898146 6.137383 7.480402 8.486075 8.320228 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993133 4.928725 4.988014 4.059292 45 H 3.461363 4.469107 5.690040 6.121689 5.431059 46 H 3.332402 3.678420 4.770593 5.476006 5.248162 47 H 4.010130 4.742978 5.666651 5.989810 5.425334 48 H 2.668727 3.205899 3.956614 4.270781 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399155 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026412 4.940774 0.000000 35 H 2.823938 7.125606 4.717504 3.490635 0.000000 36 H 7.846065 8.836528 8.537607 5.235123 5.212420 37 H 9.101549 8.416464 9.218566 5.621964 6.806312 38 H 10.990896 9.139000 10.837219 6.998913 8.928227 39 H 9.422354 7.415609 9.463903 4.995818 8.072150 40 H 7.124650 6.526283 7.563979 2.752174 5.623869 41 H 3.367027 5.154313 4.127916 3.169632 4.522691 42 H 3.386796 7.794899 4.662436 6.930414 6.063099 43 H 2.135611 7.882654 3.961391 6.556478 4.572289 44 H 2.821866 5.161065 2.695789 3.633812 2.562416 45 H 4.113928 4.605658 3.796526 2.540024 3.070397 46 H 4.258873 7.390188 6.180668 2.647537 3.061409 47 H 4.432538 8.586682 6.758131 3.888609 2.512406 48 H 3.076587 7.833227 5.640893 3.742596 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291907 4.957376 4.303541 0.000000 40 H 4.747529 4.298137 4.956574 2.472075 0.000000 41 H 8.219128 8.789862 10.064666 7.332312 5.455031 42 H 11.095171 12.212070 13.878564 11.571062 9.507486 43 H 9.719633 11.124175 13.085647 11.528957 9.238509 44 H 5.985614 7.000136 8.945286 8.242324 6.075967 45 H 4.836523 5.447498 7.241185 6.598929 4.561446 46 H 5.816582 6.899037 8.475638 6.380685 4.040619 47 H 5.393005 7.007433 8.908438 7.556078 5.157883 48 H 6.714285 8.125817 9.936722 8.085676 5.700164 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475959 5.984972 4.539072 0.000000 45 H 4.538470 7.176859 6.087652 1.771927 0.000000 46 H 3.518057 6.435858 6.082573 4.762068 4.411483 47 H 4.911875 6.909236 6.005729 4.906646 4.853121 48 H 3.563948 5.171992 4.573545 4.424022 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318999 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724933813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300369595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000076 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1364 734. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002066 0.000001276 2 9 0.000000380 0.000001883 0.000001345 3 9 -0.000001603 -0.000000623 -0.000000727 4 8 -0.000000306 -0.000000355 -0.000000338 5 7 0.000001123 -0.000000688 -0.000000015 6 7 0.000001775 -0.000001073 -0.000000371 7 7 0.000002346 -0.000001441 -0.000000396 8 7 -0.000000365 0.000000434 0.000000070 9 7 0.000000152 -0.000003196 -0.000001910 10 6 0.000002133 -0.000001859 -0.000000717 11 6 0.000001911 -0.000000479 0.000000127 12 6 0.000001163 0.000000176 0.000000614 13 6 -0.000000093 0.000000573 0.000000407 14 6 -0.000000851 0.000001126 0.000000514 15 6 -0.000001730 0.000001493 0.000000535 16 6 -0.000000092 0.000000997 0.000000904 17 6 0.000000119 0.000001222 0.000000822 18 6 -0.000000114 0.000000509 0.000000008 19 6 -0.000000373 -0.000002402 -0.000001656 20 6 -0.000000029 -0.000000325 -0.000000224 21 6 0.000000515 -0.000000430 0.000000001 22 6 0.000000539 -0.000001035 -0.000000537 23 6 -0.000000130 -0.000001697 -0.000001295 24 6 -0.000000515 -0.000001851 -0.000000946 25 6 -0.000000530 -0.000000828 -0.000000729 26 6 -0.000000066 0.000000491 0.000000296 27 6 -0.000000821 -0.000000161 -0.000000327 28 6 -0.000001211 0.000000055 -0.000000120 29 6 -0.000000758 0.000000823 0.000000328 30 6 -0.000000242 0.000001205 0.000000609 31 6 -0.000000321 0.000001417 0.000000695 32 1 0.000002229 -0.000002353 -0.000001006 33 1 0.000001641 0.000000047 0.000000251 34 1 -0.000000494 -0.000000325 -0.000000175 35 1 -0.000000274 0.000001814 0.000001081 36 1 0.000000444 0.000001483 0.000000976 37 1 0.000001011 0.000000127 0.000000297 38 1 0.000000948 -0.000001101 -0.000000566 39 1 -0.000001063 -0.000002261 -0.000001599 40 1 -0.000001005 -0.000000945 -0.000000855 41 1 -0.000001107 -0.000000543 -0.000000602 42 1 -0.000001037 0.000000791 0.000000333 43 1 -0.000000098 0.000001877 0.000001215 44 1 0.000001350 0.000000980 0.000000741 45 1 0.000001317 0.000000220 0.000000318 46 1 -0.000001981 0.000000731 0.000000025 47 1 -0.000002012 0.000001936 0.000000798 48 1 -0.000001906 0.000001497 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000254 RMS 0.000000075 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 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= -6.29D-10 DEPred=-5.95D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00064 0.00217 0.00377 0.00452 Eigenvalues --- 0.00765 0.00892 0.00981 0.01284 0.01431 Eigenvalues --- 0.01463 0.01574 0.01652 0.01765 0.01872 Eigenvalues --- 0.01952 0.02027 0.02067 0.02092 0.02137 Eigenvalues --- 0.02203 0.02241 0.02264 0.02288 0.02371 Eigenvalues --- 0.02492 0.02551 0.02575 0.02886 0.02937 Eigenvalues --- 0.03114 0.03221 0.03673 0.04394 0.04607 Eigenvalues --- 0.04828 0.05082 0.05195 0.05327 0.05425 Eigenvalues --- 0.05478 0.06137 0.06428 0.06557 0.07180 Eigenvalues --- 0.07838 0.08598 0.08763 0.09598 0.10436 Eigenvalues --- 0.11289 0.11666 0.12423 0.12868 0.13122 Eigenvalues --- 0.13696 0.13812 0.14241 0.14564 0.15095 Eigenvalues --- 0.15373 0.15640 0.15717 0.15763 0.16202 Eigenvalues --- 0.16763 0.17463 0.17860 0.18422 0.19015 Eigenvalues --- 0.19744 0.20240 0.20816 0.20915 0.21284 Eigenvalues --- 0.22050 0.22208 0.22304 0.22510 0.23132 Eigenvalues --- 0.23213 0.23760 0.24869 0.25304 0.26211 Eigenvalues --- 0.26894 0.28598 0.28752 0.29056 0.29571 Eigenvalues --- 0.30417 0.31244 0.32216 0.32694 0.32980 Eigenvalues --- 0.33284 0.33819 0.34228 0.34351 0.34732 Eigenvalues --- 0.34860 0.35238 0.35396 0.35460 0.35489 Eigenvalues --- 0.35549 0.35658 0.35924 0.36262 0.36437 Eigenvalues --- 0.36517 0.37522 0.38244 0.39028 0.39172 Eigenvalues --- 0.40730 0.41274 0.42336 0.42816 0.43371 Eigenvalues --- 0.44192 0.44477 0.45313 0.45849 0.46352 Eigenvalues --- 0.47115 0.47555 0.47948 0.48703 0.49309 Eigenvalues --- 0.50582 0.52143 0.52382 0.53493 0.57849 Eigenvalues --- 0.59011 0.64023 1.25462 Eigenvalue 1 is 2.71D-11 Eigenvector: D14 D15 D17 D18 D16 1 0.26099 0.24851 0.24445 0.23196 0.21749 D19 D73 D75 D32 D74 1 0.20095 -0.18893 -0.16340 0.15675 -0.15511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-2.98240892D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56404 0.03033 0.14694 0.29937 -0.04069 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86035 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.121353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927873 6.677474 2 9 0 -2.006636 10.812450 2.835584 3 9 0 2.412512 9.468855 0.000293 4 8 0 1.072991 8.393410 4.471691 5 7 0 1.117129 11.170069 5.084226 6 7 0 2.152160 10.906985 5.913919 7 7 0 2.698837 12.551836 4.461744 8 7 0 -0.511449 7.358175 6.486306 9 7 0 3.789863 4.281524 11.978300 10 6 0 3.071472 11.760129 5.502136 11 6 0 1.463197 12.146021 4.227203 12 6 0 -0.104866 10.396238 5.145459 13 6 0 -0.064430 9.169063 4.193661 14 6 0 -1.365220 8.319600 4.372336 15 6 0 -1.373925 7.104417 3.433686 16 6 0 -1.499465 7.859436 5.800523 17 6 0 -2.209278 7.235707 8.040680 18 6 0 -0.890991 7.007053 7.765404 19 6 0 2.997845 4.743902 11.268227 20 6 0 0.109626 6.428803 8.681402 21 6 0 -0.108405 6.398250 10.064244 22 6 0 0.832828 5.843341 10.916326 23 6 0 2.017471 5.315868 10.389497 24 6 0 2.251190 5.348606 9.010391 25 6 0 1.300488 5.902350 8.167268 26 6 0 0.062702 9.652302 2.751563 27 6 0 1.188247 9.325188 1.997446 28 6 0 1.313656 9.799281 0.701848 29 6 0 0.353474 10.599897 0.105919 30 6 0 -0.775087 10.932382 0.846866 31 6 0 -0.898897 10.457696 2.141342 32 1 0 4.042783 11.817588 5.972750 33 1 0 0.793192 12.525501 3.469233 34 1 0 0.904148 7.946060 5.320590 35 1 0 -2.219750 8.957271 4.136014 36 1 0 -2.757806 7.022115 8.945900 37 1 0 -1.011546 6.825373 10.485923 38 1 0 0.658257 5.825175 11.985881 39 1 0 3.169846 4.940051 8.605212 40 1 0 1.475252 5.923986 7.098105 41 1 0 1.961438 8.705060 2.430518 42 1 0 0.486048 10.953321 -0.909342 43 1 0 -1.558315 11.555687 0.432421 44 1 0 -0.946328 11.045132 4.900980 45 1 0 -0.210043 10.061599 6.177803 46 1 0 -0.494885 6.482309 3.614829 47 1 0 -2.270649 6.503232 3.600062 48 1 0 -1.365142 7.426839 2.390117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.727993 5.419685 0.000000 4 O 4.649052 4.244138 4.790021 0.000000 5 N 5.471986 3.865513 5.515299 2.843762 0.000000 6 N 5.994145 5.175004 6.091549 3.092359 1.352365 7 N 7.660703 5.273645 5.430589 4.464973 2.190562 8 N 2.553175 5.243602 7.421110 2.764206 4.375914 9 N 9.348824 12.642850 13.125478 8.979876 10.105633 10 C 7.269404 5.813414 5.996202 4.048523 2.083813 11 C 6.607073 3.969226 5.092660 3.780757 1.344148 12 C 4.096418 3.020841 5.802583 2.419221 1.447701 13 C 4.035569 2.883965 4.879493 1.404516 2.488617 14 C 2.848940 2.997886 5.891248 2.441350 3.846299 15 C 3.717704 3.808879 5.631683 2.954040 5.045707 16 C 1.733228 4.215256 7.178890 2.944224 4.280180 17 C 1.717990 6.318796 9.539167 4.985103 5.940102 18 C 2.539593 6.326835 8.790367 4.077714 5.343404 19 C 8.191564 11.531763 12.232503 7.950903 9.114525 20 C 3.986052 7.607136 9.481923 4.744409 6.036086 21 C 4.704283 8.679975 10.819739 6.054172 7.005195 22 C 6.078598 9.902171 11.610320 6.934973 7.903686 23 C 6.760586 10.171895 11.195486 6.736744 7.951615 24 C 6.292505 9.279597 9.908802 5.590955 7.112685 25 C 4.975483 7.966995 8.980871 4.462558 6.106360 26 C 5.265277 2.373850 3.622809 2.358884 2.976029 27 C 6.429397 3.622388 2.346931 2.646391 3.596784 28 C 7.599783 4.074761 1.344933 4.030647 4.595968 29 C 7.843678 3.614743 2.351606 4.944316 5.068709 30 C 6.923999 2.342242 3.608237 4.795949 4.646741 31 C 5.600120 1.354588 4.065381 3.685124 3.637637 32 H 8.070153 6.888220 6.621523 4.774708 3.125412 33 H 6.765020 3.342916 4.898860 4.261148 2.133151 34 H 4.126555 4.781643 5.735819 0.974299 3.239670 35 H 2.848937 2.275571 6.230871 3.357493 4.114650 36 H 2.453859 7.229582 10.618032 6.047644 6.865360 37 H 4.432332 8.684163 11.342867 6.555534 7.251619 38 H 6.777277 10.756510 12.649432 7.951785 8.741355 39 H 7.114963 9.724692 9.753371 5.780007 7.444737 40 H 4.914966 7.361366 7.988961 3.627384 5.630750 41 H 6.571615 4.511184 2.587053 2.247855 3.719044 42 H 8.877848 4.500865 2.596601 5.987751 6.030597 43 H 7.363407 2.555110 4.506558 5.765368 5.380148 44 H 4.130581 2.333293 6.146803 3.360591 2.075342 45 H 3.542141 3.868068 6.737267 2.709216 2.045972 46 H 4.208270 4.652175 5.516999 2.616248 5.170378 47 H 3.467234 4.384460 6.609482 3.938583 5.954758 48 H 4.613249 3.474524 4.914443 3.348387 5.237524 6 7 8 9 10 6 N 0.000000 7 N 2.261239 0.000000 8 N 4.473979 6.432643 0.000000 9 N 9.129924 11.228847 7.624243 0.000000 10 C 1.320059 1.359439 5.760478 9.918988 0.000000 11 C 2.203382 1.321552 5.650331 11.284644 2.088281 12 C 2.438352 3.602058 3.345594 9.962247 3.475133 13 C 3.300444 4.376148 2.955564 9.967157 4.273127 14 C 4.630658 5.868251 2.474294 10.036515 5.726947 15 C 5.748422 6.878856 3.182255 10.375156 6.761338 16 C 4.757602 6.437133 1.302971 8.885008 6.016470 17 C 6.084697 8.072150 2.305147 7.760267 7.402765 18 C 5.281877 7.385502 1.379649 6.862026 6.589023 19 C 8.207763 10.362501 6.482001 1.159867 9.081886 20 C 5.646682 7.874075 2.463314 5.387439 6.877739 21 C 6.531771 8.782666 3.726331 4.831215 7.724907 22 C 7.239143 9.494605 4.871025 3.508720 8.326665 23 C 7.163066 9.378792 5.079504 2.595292 8.156329 24 C 6.363452 8.530949 4.247535 3.509226 7.354477 25 C 5.554214 7.739635 2.868481 4.831980 6.674795 26 C 3.992562 4.275654 4.420517 11.307947 4.589257 27 C 4.332432 4.331963 5.187289 11.481481 4.664582 28 C 5.394050 4.861286 6.538345 12.795922 5.475181 29 C 6.087893 5.318271 7.208758 13.881068 6.152464 30 C 5.851875 5.268597 6.681896 13.747054 6.095303 31 C 4.872693 4.765855 5.351247 12.525786 5.362378 32 H 2.099313 2.151383 6.394617 9.639651 1.080843 33 H 3.231544 2.148779 6.124219 12.220778 3.147864 34 H 3.267514 5.017140 1.925725 8.129040 4.390600 35 H 5.106459 6.100778 3.316515 10.930669 6.141607 36 H 6.956499 8.969973 3.347933 7.718696 8.263702 37 H 6.897233 9.102201 4.065823 5.634882 8.115479 38 H 8.057621 10.296823 5.827833 3.491400 9.115165 39 H 6.624427 8.679253 4.887640 3.492249 7.493478 40 H 5.166311 7.237123 2.525506 5.645477 6.257443 41 H 4.125400 4.412178 4.937477 10.680401 4.472187 42 H 7.023886 6.024969 8.283458 14.883528 6.960058 43 H 6.650959 5.945679 7.440736 14.656868 6.868678 44 H 3.262783 3.968666 4.036834 10.875034 4.124964 45 H 2.522759 4.196155 2.737612 9.113413 3.756311 46 H 5.645389 6.910591 3.002132 9.651434 6.643509 47 H 6.656441 7.875524 3.486562 10.576420 7.732471 48 H 6.074537 6.860987 4.184766 11.331387 6.938703 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346199 1.553549 0.000000 14 C 4.760515 2.549242 1.563830 0.000000 15 C 5.839238 3.921321 2.560293 1.535516 0.000000 16 C 5.443116 2.968060 2.521201 1.506483 2.487516 17 C 7.220863 4.774914 4.810176 3.917143 4.683956 18 C 6.668587 4.355304 4.256153 3.668867 4.359643 19 C 10.330659 8.891793 8.888704 8.909279 9.277091 20 C 7.372830 5.318781 5.261097 4.931362 5.495080 21 C 8.341334 6.338640 6.491770 6.137506 6.787084 22 C 9.212248 7.410199 7.553789 7.333968 7.902530 23 C 9.215860 7.603578 7.587477 7.528030 7.942530 24 C 8.348932 6.779918 6.569542 6.589141 6.879242 25 C 7.384715 5.594764 5.322027 5.229781 5.568146 26 C 3.218312 2.512421 1.526214 2.538102 3.003483 27 C 3.606177 3.567811 2.533167 3.629256 3.682300 28 C 4.237650 4.702578 3.806449 4.778945 4.684904 29 C 4.539490 5.064437 4.351042 5.133808 5.126044 30 C 4.231963 4.383440 3.849073 4.427621 4.658708 31 C 3.575016 3.107890 2.562990 3.125099 3.624953 32 H 3.131943 4.461798 5.200869 6.636545 7.615875 33 H 1.080476 2.854821 3.539207 4.812893 5.838305 34 H 4.375808 2.655588 1.924539 2.487720 3.075449 35 H 4.872426 2.749970 2.166467 1.092106 2.154474 36 H 8.144776 5.732900 5.869193 4.953812 5.683872 37 H 8.579349 6.487966 6.781038 6.303472 7.067053 38 H 10.039826 8.262466 8.510144 8.263334 8.882920 39 H 8.602651 7.243176 6.914251 7.064376 7.216301 40 H 6.852441 5.129389 4.619193 4.608369 4.789488 41 H 3.913634 3.807965 2.725456 3.871161 3.833151 42 H 5.362970 6.109021 5.433897 6.185450 6.093886 43 H 4.886552 5.066514 4.698360 5.102203 5.371722 44 H 2.733448 1.090363 2.190361 2.807750 4.226705 45 H 3.308985 1.090311 2.180515 2.762011 4.198777 46 H 6.023845 4.220637 2.781902 2.169548 1.092035 47 H 6.795291 4.715332 3.510899 2.171497 1.092345 48 H 5.800436 4.242350 2.824883 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734864 6.613643 5.702162 0.000000 20 C 3.596574 2.537505 1.474672 4.227572 0.000000 21 C 4.716929 3.034767 2.503546 3.719574 1.400258 22 C 5.972911 4.411625 3.775458 2.453547 2.420883 23 C 6.316427 5.202704 4.266746 1.435424 2.792147 24 C 5.538495 4.939359 3.764802 2.453769 2.421024 25 C 4.155888 3.756638 2.486854 3.720075 1.399872 26 C 3.866638 6.243123 5.748519 10.258704 6.749528 27 C 4.882174 7.240841 6.554870 10.498104 7.363949 28 C 6.137845 8.534719 7.908908 11.833922 8.745461 29 C 6.585745 8.991436 8.551312 12.879538 9.539204 30 C 5.874218 8.214212 7.955364 12.693977 9.079917 31 C 4.527830 6.848394 6.598262 11.451290 7.747353 32 H 6.812719 8.022359 7.120181 8.897809 7.200383 33 H 5.697662 7.608868 7.193526 11.235571 8.050073 34 H 2.452590 4.194868 3.175118 7.071899 3.772054 35 H 2.120058 4.267354 4.329137 9.790006 5.699096 36 H 3.489688 1.079781 2.208800 6.611427 2.940092 37 H 4.822896 2.753571 2.729243 4.584728 2.161155 38 H 6.859492 5.077103 4.648594 2.675416 3.403666 39 H 6.179931 5.875688 4.633375 2.675763 3.403988 40 H 3.778707 4.023037 2.686527 4.593560 2.150955 41 H 4.904066 7.143374 6.283358 9.740123 6.905368 42 H 7.650926 10.059241 9.629148 13.898172 10.611094 43 H 6.517842 8.773345 8.654943 13.585790 9.854575 44 H 3.356158 5.095535 4.951169 9.787942 6.059465 45 H 2.579627 3.931021 3.509191 8.029997 4.423506 46 H 2.771808 4.805716 4.202325 8.590443 5.102790 47 H 2.697414 4.501041 4.416714 9.468527 5.611708 48 H 3.440356 5.716464 5.412462 10.249616 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789274 2.426747 1.399153 0.000000 25 C 2.414418 2.789177 2.407556 1.386117 0.000000 26 C 8.005837 9.042380 8.997989 7.904695 6.702545 27 C 8.678796 9.581023 9.337493 8.131694 7.056566 28 C 10.061994 10.964316 10.697985 9.472031 8.421327 29 C 10.818291 11.820301 11.680832 10.510329 9.378121 30 C 10.293827 11.396392 11.419519 10.343116 9.121268 31 C 8.937356 10.064367 10.147691 9.121934 7.867671 32 H 7.958763 8.392519 8.116766 7.367822 6.879399 33 H 9.047112 10.005599 10.068153 9.183572 8.136032 34 H 5.091486 5.978192 5.818180 4.709132 3.526672 35 H 6.793399 8.061478 8.385696 7.534675 6.162437 36 H 2.942656 4.262011 5.272430 5.281556 4.281343 37 H 1.084395 2.133389 3.385683 3.873433 3.402005 38 H 2.146829 1.083860 2.157615 3.408532 3.873012 39 H 3.873247 3.408641 2.157053 1.083981 2.147629 40 H 3.395714 3.872728 3.390732 2.142424 1.083568 41 H 8.238895 9.026192 8.650728 7.392190 6.418905 42 H 11.896286 12.887148 12.719665 11.529513 10.419236 43 H 11.021497 12.176236 12.282709 11.252633 9.998042 44 H 6.996779 8.149136 8.469497 7.717628 6.493461 45 H 5.341805 6.429221 6.724741 6.024411 4.851704 46 H 6.461531 7.448689 7.319060 6.159408 4.927923 47 H 6.817035 7.974631 8.117526 7.145057 5.828675 48 H 7.844080 8.946216 8.938028 7.824636 6.542563 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825229 2.428910 1.384943 0.000000 30 C 2.443024 2.785962 2.380712 1.390394 0.000000 31 C 1.394884 2.378959 2.720485 2.394077 1.384314 32 H 5.559275 5.492128 6.269298 7.036581 7.090144 33 H 3.050236 3.544605 3.919385 3.900409 3.445916 34 H 3.196747 3.609154 4.993486 5.876980 5.634905 35 H 2.758507 4.040208 4.998743 5.055825 4.099587 36 H 7.296777 8.316038 9.604886 10.031244 9.209545 37 H 8.304569 9.118246 10.487079 11.129008 10.480213 38 H 10.013701 10.597161 11.981338 12.807200 12.337572 39 H 8.131718 8.174272 9.461539 10.592629 10.567045 40 H 5.898140 6.137367 7.480383 8.486059 8.320219 41 H 2.146050 1.081635 2.145982 3.402898 3.867490 42 H 3.908209 3.404896 2.147714 1.083161 2.162213 43 H 3.410131 3.868854 3.377243 2.162192 1.083384 44 H 2.752837 3.993135 4.928730 4.988019 4.059296 45 H 3.461363 4.469105 5.690039 6.121690 5.431061 46 H 3.332414 3.678426 4.770595 5.476011 5.248169 47 H 4.010127 4.742971 5.666641 5.989802 5.425326 48 H 2.668720 3.205887 3.956601 4.270773 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399155 0.000000 33 H 2.983668 4.162760 0.000000 34 H 4.434737 5.026436 4.940760 0.000000 35 H 2.823941 7.125610 4.717486 3.490631 0.000000 36 H 7.846066 8.836526 8.537606 5.235117 5.212421 37 H 9.101566 8.416484 9.218594 5.621966 6.806328 38 H 10.990901 9.139025 10.837244 6.998909 8.928234 39 H 9.422349 7.415685 9.463921 4.995820 8.072145 40 H 7.124647 6.526345 7.563988 2.752182 5.623864 41 H 3.367026 5.154341 4.127892 3.169615 4.522683 42 H 3.386796 7.794903 4.662404 6.930402 6.063099 43 H 2.135610 7.882647 3.961357 6.556472 4.572293 44 H 2.821867 5.161066 2.695797 3.633811 2.562409 45 H 4.113931 4.605656 3.796530 2.540028 3.070401 46 H 4.258883 7.390224 6.180655 2.647543 3.061410 47 H 4.432533 8.586701 6.758103 3.888612 2.512398 48 H 3.076583 7.833235 5.640855 3.742584 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726905 2.457338 0.000000 39 H 6.291908 4.957373 4.303539 0.000000 40 H 4.747527 4.298137 4.956571 2.472073 0.000000 41 H 8.219110 8.789847 10.064640 7.332284 5.455009 42 H 11.095168 12.212077 13.878556 11.571038 9.507468 43 H 9.719639 11.124196 13.085656 11.528948 9.238503 44 H 5.985607 7.000158 8.945304 8.242344 6.075981 45 H 4.836519 5.447520 7.241202 6.598956 4.561471 46 H 5.816573 6.899027 8.475617 6.380653 4.040592 47 H 5.393009 7.007439 8.908435 7.556059 5.157868 48 H 6.714283 8.125815 9.936707 8.085643 5.700137 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950467 2.518450 0.000000 44 H 4.475960 5.984979 4.539077 0.000000 45 H 4.538466 7.176861 6.087655 1.771928 0.000000 46 H 3.518058 6.435860 6.082579 4.762073 4.411495 47 H 4.911867 6.909225 6.005720 4.906635 4.853125 48 H 3.563932 5.171983 4.573541 4.424012 4.756341 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774655 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): 0.2318995 0.0729717 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727876888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303312186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000030 0.000008 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3023 2996. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 0.000002387 -0.000000371 2 9 0.000000599 0.000002061 0.000001315 3 9 -0.000001846 -0.000000479 -0.000000516 4 8 -0.000000366 -0.000000298 0.000000585 5 7 -0.000000292 -0.000001499 0.000001162 6 7 0.000001302 -0.000002433 -0.000000285 7 7 0.000001787 -0.000000178 -0.000000444 8 7 -0.000000247 0.000001625 -0.000001459 9 7 0.000000717 -0.000003286 -0.000001017 10 6 0.000002238 -0.000001544 -0.000002322 11 6 0.000003953 -0.000000103 0.000000253 12 6 0.000000849 0.000002361 0.000000688 13 6 -0.000000851 -0.000001454 0.000000634 14 6 -0.000001014 0.000001729 0.000001006 15 6 -0.000002883 0.000001514 -0.000000551 16 6 -0.000000606 0.000000607 0.000001798 17 6 0.000000373 0.000000893 0.000001658 18 6 -0.000000754 -0.000000288 0.000001787 19 6 -0.000000840 -0.000002054 -0.000002737 20 6 -0.000000067 -0.000000742 -0.000000031 21 6 -0.000000136 0.000000723 0.000000496 22 6 0.000001407 -0.000001230 -0.000000203 23 6 -0.000001274 -0.000001899 -0.000001114 24 6 0.000000197 -0.000001502 -0.000001315 25 6 -0.000000105 -0.000001401 -0.000000976 26 6 0.000000604 0.000000599 -0.000000629 27 6 -0.000000316 -0.000000346 -0.000001052 28 6 -0.000000676 -0.000000255 0.000000197 29 6 -0.000001065 0.000000770 0.000000166 30 6 -0.000000457 0.000001522 0.000000352 31 6 -0.000000873 0.000001359 0.000000561 32 1 0.000001654 -0.000002364 -0.000001106 33 1 0.000002115 0.000000049 0.000000605 34 1 -0.000000116 -0.000000797 0.000000131 35 1 0.000000102 0.000001635 0.000001394 36 1 0.000000721 0.000001586 0.000001178 37 1 0.000001100 0.000000055 -0.000000202 38 1 0.000000698 -0.000001418 -0.000000467 39 1 -0.000000956 -0.000002436 -0.000001698 40 1 -0.000000808 -0.000000816 -0.000001057 41 1 -0.000001259 -0.000000242 -0.000000809 42 1 -0.000001115 0.000000997 0.000000344 43 1 -0.000000158 0.000001996 0.000001116 44 1 0.000002153 0.000000520 0.000001076 45 1 0.000001344 -0.000000083 0.000000179 46 1 -0.000001238 0.000000688 0.000000414 47 1 -0.000001528 0.000002272 0.000000815 48 1 -0.000001890 0.000001199 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003953 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002153 RMS 0.000000447 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 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= -1.05D-11 DEPred=-8.12D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00223 0.00316 0.00343 0.00598 Eigenvalues --- 0.00669 0.00869 0.01000 0.01125 0.01373 Eigenvalues --- 0.01517 0.01551 0.01705 0.01818 0.01898 Eigenvalues --- 0.01996 0.02038 0.02073 0.02109 0.02125 Eigenvalues --- 0.02187 0.02222 0.02239 0.02297 0.02376 Eigenvalues --- 0.02435 0.02512 0.02609 0.02697 0.02917 Eigenvalues --- 0.03062 0.03251 0.03766 0.04228 0.04370 Eigenvalues --- 0.04587 0.04769 0.04892 0.05324 0.05404 Eigenvalues --- 0.05540 0.05972 0.06290 0.06693 0.07175 Eigenvalues --- 0.08011 0.08201 0.08535 0.08882 0.10416 Eigenvalues --- 0.11129 0.11838 0.12451 0.13082 0.13348 Eigenvalues --- 0.13467 0.13600 0.14339 0.14714 0.15100 Eigenvalues --- 0.15478 0.15683 0.15745 0.16064 0.16475 Eigenvalues --- 0.17385 0.17452 0.18010 0.18780 0.19187 Eigenvalues --- 0.20004 0.20174 0.20731 0.21152 0.21554 Eigenvalues --- 0.21696 0.22329 0.22439 0.22609 0.22905 Eigenvalues --- 0.23261 0.23487 0.24992 0.25548 0.26210 Eigenvalues --- 0.27033 0.27324 0.28079 0.29424 0.29654 Eigenvalues --- 0.30205 0.31372 0.31906 0.32723 0.33207 Eigenvalues --- 0.33382 0.33879 0.34207 0.34348 0.34781 Eigenvalues --- 0.35073 0.35096 0.35394 0.35443 0.35532 Eigenvalues --- 0.35601 0.35618 0.35928 0.36101 0.36334 Eigenvalues --- 0.36884 0.37346 0.38778 0.39213 0.39779 Eigenvalues --- 0.40101 0.41085 0.42257 0.42864 0.43249 Eigenvalues --- 0.43786 0.44757 0.45571 0.45745 0.46775 Eigenvalues --- 0.47394 0.47765 0.48033 0.48757 0.48965 Eigenvalues --- 0.49704 0.50551 0.51148 0.53085 0.56816 Eigenvalues --- 0.58386 0.63208 1.24610 Eigenvalue 1 is 1.41D-10 Eigenvector: D6 D5 D23 D7 D88 1 0.20973 0.18949 -0.17753 0.17594 -0.17052 D21 D108 D17 D40 D25 1 0.15880 -0.15653 0.15610 -0.15346 -0.15299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-9.77946383D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02561 0.42183 0.02289 0.29954 0.23013 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64537 0.00000 0.00000 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0.00000 3.10876 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13176 0.00000 -0.00001 0.00000 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.400099D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927840 6.677457 2 9 0 -2.006632 10.812455 2.835599 3 9 0 2.412499 9.468874 0.000279 4 8 0 1.072988 8.393396 4.471687 5 7 0 1.117140 11.170051 5.084231 6 7 0 2.152180 10.906937 5.913902 7 7 0 2.698853 12.551821 4.461760 8 7 0 -0.511451 7.358175 6.486302 9 7 0 3.789867 4.281580 11.978326 10 6 0 3.071495 11.760083 5.502126 11 6 0 1.463208 12.146020 4.227225 12 6 0 -0.104860 10.396229 5.145461 13 6 0 -0.064431 9.169054 4.193658 14 6 0 -1.365224 8.319597 4.372331 15 6 0 -1.373931 7.104419 3.433673 16 6 0 -1.499469 7.859424 5.800517 17 6 0 -2.209287 7.235679 8.040668 18 6 0 -0.890996 7.007042 7.765399 19 6 0 2.997845 4.743940 11.268243 20 6 0 0.109625 6.428804 8.681401 21 6 0 -0.108411 6.398258 10.064242 22 6 0 0.832822 5.843356 10.916330 23 6 0 2.017469 5.315889 10.389505 24 6 0 2.251198 5.348627 9.010402 25 6 0 1.300495 5.902359 8.167272 26 6 0 0.062703 9.652301 2.751560 27 6 0 1.188243 9.325192 1.997435 28 6 0 1.313647 9.799295 0.701841 29 6 0 0.353461 10.599915 0.105921 30 6 0 -0.775096 10.932394 0.846874 31 6 0 -0.898899 10.457700 2.141349 32 1 0 4.042810 11.817523 5.972730 33 1 0 0.793198 12.525525 3.469274 34 1 0 0.904147 7.946048 5.320588 35 1 0 -2.219752 8.957272 4.136017 36 1 0 -2.757815 7.022081 8.945886 37 1 0 -1.011559 6.825376 10.485912 38 1 0 0.658244 5.825186 11.985884 39 1 0 3.169858 4.940076 8.605229 40 1 0 1.475265 5.923996 7.098109 41 1 0 1.961437 8.705063 2.430500 42 1 0 0.486031 10.953348 -0.909337 43 1 0 -1.558325 11.555704 0.432437 44 1 0 -0.946315 11.045130 4.900985 45 1 0 -0.210038 10.061583 6.177801 46 1 0 -0.494881 6.482321 3.614807 47 1 0 -2.270646 6.503226 3.600057 48 1 0 -1.365160 7.426844 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904449 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649054 4.244136 4.790035 0.000000 5 N 5.472004 3.865511 5.515299 2.843760 0.000000 6 N 5.994164 5.174997 6.091529 3.092334 1.352365 7 N 7.660724 5.273649 5.430596 4.464979 2.190565 8 N 2.553176 5.243591 7.421120 2.764200 4.375901 9 N 9.348825 12.642831 13.125501 8.979872 10.105595 10 C 7.269423 5.813410 5.996185 4.048507 2.083813 11 C 6.607093 3.969233 5.092675 3.780770 1.344149 12 C 4.096437 3.020835 5.802584 2.419222 1.447699 13 C 4.035575 2.883962 4.879498 1.404516 2.488618 14 C 2.848937 2.997881 5.891254 2.441351 3.846299 15 C 3.717695 3.808876 5.631686 2.954039 5.045705 16 C 1.733227 4.215251 7.178899 2.944223 4.280183 17 C 1.717993 6.318792 9.539179 4.985104 5.940112 18 C 2.539594 6.326827 8.790380 4.077713 5.343399 19 C 8.191563 11.531745 12.232524 7.950898 9.114492 20 C 3.986055 7.607124 9.481937 4.744405 6.036070 21 C 4.704283 8.679956 10.819751 6.054167 7.005176 22 C 6.078598 9.902154 11.610337 6.934970 7.903663 23 C 6.760585 10.171879 11.195506 6.736740 7.951587 24 C 6.292508 9.279586 9.908822 5.590950 7.112656 25 C 4.975487 7.966986 8.980888 4.462552 6.106336 26 C 5.265283 2.373851 3.622808 2.358888 2.976030 27 C 6.429405 3.622389 2.346930 2.646403 3.596786 28 C 7.599787 4.074760 1.344933 4.030658 4.595969 29 C 7.843678 3.614742 2.351606 4.944326 5.068711 30 C 6.923998 2.342241 3.608237 4.795956 4.646744 31 C 5.600121 1.354588 4.065380 3.685128 3.637639 32 H 8.070171 6.888214 6.621498 4.774685 3.125411 33 H 6.765040 3.342932 4.898895 4.261174 2.133151 34 H 4.126560 4.781641 5.735835 0.974299 3.239664 35 H 2.848934 2.275568 6.230876 3.357494 4.114650 36 H 2.453863 7.229579 10.618043 6.047645 6.865371 37 H 4.432327 8.684138 11.342872 6.555526 7.251601 38 H 6.777278 10.756492 12.649450 7.951784 8.741337 39 H 7.114969 9.724686 9.753398 5.780005 7.444707 40 H 4.914972 7.361361 7.988978 3.627376 5.630724 41 H 6.571628 4.511184 2.587052 2.247871 3.719044 42 H 8.877848 4.500863 2.596603 5.987762 6.030599 43 H 7.363403 2.555110 4.506558 5.765374 5.380151 44 H 4.130606 2.333287 6.146799 3.360591 2.075339 45 H 3.542160 3.868058 6.737269 2.709212 2.045972 46 H 4.208266 4.652163 5.516990 2.616231 5.170361 47 H 3.467216 4.384468 6.609487 3.938575 5.954757 48 H 4.613237 3.474524 4.914454 3.348398 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473956 6.432634 0.000000 9 N 9.129875 11.228801 7.624245 0.000000 10 C 1.320060 1.359439 5.760460 9.918933 0.000000 11 C 2.203381 1.321552 5.650324 11.284606 2.088278 12 C 2.438351 3.602059 3.345585 9.962222 3.475131 13 C 3.300431 4.376155 2.955558 9.967150 4.273119 14 C 4.630648 5.868256 2.474294 10.036518 5.726940 15 C 5.748403 6.878860 3.182264 10.375178 6.761325 16 C 4.757598 6.437140 1.302970 8.885008 6.016468 17 C 6.084708 8.072162 2.305148 7.760264 7.402776 18 C 5.281869 7.385500 1.379651 6.862024 6.589016 19 C 8.207719 10.362462 6.482002 1.159868 9.081839 20 C 5.646658 7.874059 2.463316 5.387436 6.877717 21 C 6.531751 8.782646 3.726330 4.831213 7.724886 22 C 7.239119 9.494580 4.871026 3.508717 8.326639 23 C 7.163029 9.378761 5.079504 2.595292 8.156291 24 C 6.363405 8.530917 4.247539 3.509226 7.354431 25 C 5.554173 7.739610 2.868486 4.831980 6.674756 26 C 3.992547 4.275662 4.420516 11.307944 4.589246 27 C 4.332413 4.331971 5.187296 11.481491 4.664567 28 C 5.394033 4.861295 6.538351 12.795935 5.475167 29 C 6.087882 5.318283 7.208760 13.881075 6.152457 30 C 5.851868 5.268610 6.681893 13.747052 6.095301 31 C 4.872685 4.765865 5.351242 12.525778 5.362374 32 H 2.099312 2.151382 6.394594 9.639586 1.080842 33 H 3.231543 2.148776 6.124220 12.220746 3.147861 34 H 3.267487 5.017140 1.925721 8.129034 4.390582 35 H 5.106452 6.100783 3.316511 10.930665 6.141603 36 H 6.956514 8.969985 3.347935 7.718690 8.263716 37 H 6.897221 9.102183 4.065816 5.634881 8.115466 38 H 8.057605 10.296803 5.827833 3.491395 9.115146 39 H 6.624374 8.679219 4.887647 3.492250 7.493425 40 H 5.166261 7.237097 2.525513 5.645479 6.257397 41 H 4.125375 4.412181 4.937490 10.680418 4.472164 42 H 7.023874 6.024980 8.283460 14.883538 6.960051 43 H 6.650955 5.945692 7.440731 14.656862 6.868679 44 H 3.262786 3.968663 4.036827 10.875007 4.124963 45 H 2.522764 4.196157 2.737597 9.113383 3.756314 46 H 5.645352 6.910579 3.002145 9.651465 6.643476 47 H 6.656421 7.875529 3.486562 10.576433 7.732456 48 H 6.074526 6.861001 4.184777 11.331415 6.938698 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760524 2.549244 1.563829 0.000000 15 C 5.839249 3.921323 2.560290 1.535518 0.000000 16 C 5.443125 2.968066 2.521202 1.506484 2.487518 17 C 7.220874 4.774926 4.810180 3.917144 4.683957 18 C 6.668586 4.355304 4.256153 3.668869 4.359651 19 C 10.330626 8.891772 8.888696 8.909281 9.277110 20 C 7.372816 5.318772 5.261093 4.931364 5.495092 21 C 8.341314 6.338626 6.491763 6.137504 6.787094 22 C 9.212225 7.410184 7.553784 7.333968 7.902543 23 C 9.215834 7.603560 7.587470 7.528031 7.942546 24 C 8.348908 6.779901 6.569537 6.589147 6.879263 25 C 7.384697 5.594750 5.322023 5.229787 5.568165 26 C 3.218328 2.512422 1.526216 2.538104 3.003481 27 C 3.606195 3.567814 2.533173 3.629262 3.682302 28 C 4.237667 4.702579 3.806453 4.778949 4.684905 29 C 4.539508 5.064436 4.351045 5.133808 5.126042 30 C 4.231981 4.383439 3.849075 4.427619 4.658704 31 C 3.575032 3.107888 2.562990 3.125096 3.624948 32 H 3.131939 4.461795 5.200857 6.636534 7.615855 33 H 1.080476 2.854822 3.539231 4.812912 5.838330 34 H 4.375815 2.655588 1.924540 2.487724 3.075455 35 H 4.872435 2.749971 2.166468 1.092105 2.154476 36 H 8.144787 5.732912 5.869198 4.953813 5.683873 37 H 8.579329 6.487951 6.781028 6.303463 7.067054 38 H 10.039805 8.262454 8.510141 8.263334 8.882932 39 H 8.602628 7.243161 6.914249 7.064386 7.216328 40 H 6.852423 5.129376 4.619188 4.608378 4.789510 41 H 3.913647 3.807970 2.725464 3.871171 3.833158 42 H 5.362986 6.109019 5.433900 6.185451 6.093886 43 H 4.886568 5.066511 4.698362 5.102200 5.371718 44 H 2.733443 1.090361 2.190364 2.807755 4.226709 45 H 3.308985 1.090311 2.180513 2.762008 4.198774 46 H 6.023841 4.220627 2.781886 2.169545 1.092037 47 H 6.795302 4.715334 3.510896 2.171498 1.092344 48 H 5.800456 4.242356 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596574 2.537506 1.474673 4.227569 0.000000 21 C 4.716926 3.034766 2.503544 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453545 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720075 1.399873 26 C 3.866643 6.243129 5.748523 10.258702 6.749529 27 C 4.882182 7.240852 6.554880 10.498114 7.363957 28 C 6.137851 8.534727 7.908917 11.833934 8.745470 29 C 6.585747 8.991439 8.551317 12.879544 9.539207 30 C 5.874218 8.214212 7.955363 12.693974 9.079915 31 C 4.527829 6.848395 6.598261 11.451283 7.747348 32 H 6.812714 8.022368 7.120171 8.897753 7.200356 33 H 5.697676 7.608879 7.193528 11.235545 8.050064 34 H 2.452592 4.194870 3.175118 7.071894 3.772050 35 H 2.120056 4.267352 4.329135 9.790002 5.699093 36 H 3.489688 1.079781 2.208799 6.611421 2.940092 37 H 4.822887 2.753565 2.729236 4.584728 2.161153 38 H 6.859491 5.077101 4.648593 2.675413 3.403667 39 H 6.179937 5.875690 4.633379 2.675762 3.403989 40 H 3.778713 4.023040 2.686532 4.593561 2.150957 41 H 4.904079 7.143390 6.283374 9.740141 6.905383 42 H 7.650929 10.059244 9.629152 13.898181 10.611099 43 H 6.517839 8.773343 8.654940 13.585783 9.854570 44 H 3.356167 5.095549 4.951169 9.787919 6.059456 45 H 2.579628 3.931031 3.509186 8.029971 4.423491 46 H 2.771811 4.805723 4.202339 8.590471 5.102809 47 H 2.697409 4.501031 4.416712 9.468536 5.611710 48 H 3.440359 5.716464 5.412472 10.249640 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005834 9.042378 8.997988 7.904696 6.702546 27 C 8.678802 9.581032 9.337503 8.131705 7.056576 28 C 10.062000 10.964325 10.697997 9.472044 8.421338 29 C 10.818290 11.820304 11.680837 10.510338 9.378128 30 C 10.293819 11.396387 11.419516 10.343118 9.121269 31 C 8.937347 10.064359 10.147685 9.121931 7.867669 32 H 7.958740 8.392490 8.116721 7.367764 6.879351 33 H 9.047093 10.005578 10.068132 9.183557 8.136022 34 H 5.091481 5.978188 5.818174 4.709126 3.526665 35 H 6.793391 8.061472 8.385692 7.534676 6.162439 36 H 2.942654 4.262008 5.272425 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390732 2.142424 1.083569 41 H 8.238909 9.026209 8.650746 7.392207 6.418921 42 H 11.896286 12.887152 12.719673 11.529524 10.419245 43 H 11.021486 12.176227 12.282703 11.252633 9.998041 44 H 6.996764 8.149119 8.469478 7.717612 6.493448 45 H 5.341787 6.429202 6.724719 6.024388 4.851684 46 H 6.461550 7.448711 7.319084 6.159436 4.927947 47 H 6.817035 7.974634 8.117531 7.145068 5.828683 48 H 7.844092 8.946232 8.938048 7.824663 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559260 5.492106 6.269278 7.036570 7.090138 33 H 3.050270 3.544644 3.919423 3.900447 3.445952 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758511 4.040214 4.998747 5.055826 4.099585 36 H 7.296783 8.316048 9.604894 10.031247 9.209545 37 H 8.304561 9.118248 10.487078 11.129000 10.480199 38 H 10.013701 10.597171 11.981348 12.807203 12.337567 39 H 8.131723 8.174287 9.461557 10.592644 10.567053 40 H 5.898142 6.137376 7.480395 8.486069 8.320223 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993135 4.928727 4.988014 4.059291 45 H 3.461362 4.469108 5.690040 6.121689 5.431058 46 H 3.332397 3.678412 4.770583 5.475998 5.248155 47 H 4.010130 4.742974 5.666646 5.989807 5.425331 48 H 2.668726 3.205898 3.956610 4.270777 3.875387 31 32 33 34 35 31 C 0.000000 32 H 6.399147 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434741 5.026412 4.940777 0.000000 35 H 2.823940 7.125604 4.717503 3.490634 0.000000 36 H 7.846067 8.836539 8.537615 5.235119 5.212420 37 H 9.101550 8.416471 9.218571 5.621958 6.806312 38 H 10.990894 9.139005 10.837223 6.998907 8.928227 39 H 9.422352 7.415617 9.463910 4.995817 8.072151 40 H 7.124647 6.526287 7.563983 2.752173 5.623869 41 H 3.367027 5.154310 4.127924 3.169633 4.522692 42 H 3.386795 7.794891 4.662438 6.930414 6.063099 43 H 2.135611 7.882646 3.961387 6.556478 4.572290 44 H 2.821864 5.161065 2.695788 3.633811 2.562414 45 H 4.113926 4.605659 3.796527 2.540022 3.070397 46 H 4.258867 7.390184 6.180667 2.647539 3.061409 47 H 4.432537 8.586679 6.758131 3.888608 2.512407 48 H 3.076584 7.833224 5.640891 3.742600 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291908 4.957375 4.303539 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789857 10.064659 7.332304 5.455023 42 H 11.095171 12.212069 13.878560 11.571056 9.507479 43 H 9.719636 11.124177 13.085646 11.528954 9.238506 44 H 5.985622 7.000142 8.945290 8.242329 6.075970 45 H 4.836531 5.447503 7.241187 6.598934 4.561451 46 H 5.816581 6.899037 8.475638 6.380685 4.040618 47 H 5.392999 7.007430 8.908436 7.556075 5.157880 48 H 6.714282 8.125816 9.936722 8.085677 5.700164 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475962 5.984972 4.539071 0.000000 45 H 4.538471 7.176858 6.087650 1.771928 0.000000 46 H 3.518049 6.435849 6.082566 4.762066 4.411484 47 H 4.911871 6.909232 6.005727 4.906645 4.853121 48 H 3.563948 5.171987 4.573539 4.424019 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726721218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302156907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000028 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3648 3491. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001860 0.000001287 2 9 0.000000377 0.000001881 0.000001211 3 9 -0.000001567 -0.000000530 -0.000000699 4 8 -0.000000485 -0.000000215 -0.000000507 5 7 0.000001480 -0.000000494 0.000000009 6 7 0.000001709 -0.000001208 -0.000000282 7 7 0.000002063 -0.000001596 -0.000000305 8 7 -0.000000364 0.000000244 0.000000542 9 7 -0.000000131 -0.000003147 -0.000001921 10 6 0.000002154 -0.000001700 -0.000000927 11 6 0.000001906 -0.000000310 0.000000154 12 6 0.000001119 0.000000161 0.000000408 13 6 -0.000000172 0.000000408 0.000000252 14 6 -0.000000481 0.000001080 0.000000586 15 6 -0.000001642 0.000001380 0.000000509 16 6 -0.000000473 0.000001354 0.000000530 17 6 0.000000228 0.000001479 0.000000667 18 6 0.000000124 0.000000292 0.000000227 19 6 -0.000000061 -0.000002341 -0.000001833 20 6 0.000000042 -0.000000293 -0.000000280 21 6 0.000000515 -0.000000404 -0.000000077 22 6 0.000000251 -0.000000977 -0.000000543 23 6 0.000000194 -0.000001940 -0.000000766 24 6 -0.000000709 -0.000001707 -0.000001421 25 6 -0.000000622 -0.000000995 -0.000000737 26 6 -0.000000561 0.000000483 0.000000254 27 6 -0.000000870 -0.000000084 -0.000000068 28 6 -0.000001127 0.000000092 -0.000000433 29 6 -0.000000827 0.000000692 0.000000244 30 6 -0.000000318 0.000001315 0.000000813 31 6 -0.000000051 0.000001294 0.000000773 32 1 0.000002296 -0.000002349 -0.000000926 33 1 0.000001755 -0.000000059 0.000000343 34 1 -0.000000401 -0.000000451 -0.000000138 35 1 -0.000000228 0.000001853 0.000001063 36 1 0.000000499 0.000001478 0.000001063 37 1 0.000000937 0.000000211 0.000000318 38 1 0.000000868 -0.000001120 -0.000000519 39 1 -0.000000986 -0.000002241 -0.000001643 40 1 -0.000001017 -0.000000935 -0.000000747 41 1 -0.000001026 -0.000000628 -0.000000613 42 1 -0.000000975 0.000000759 0.000000293 43 1 -0.000000095 0.000001919 0.000001179 44 1 0.000001334 0.000000946 0.000000865 45 1 0.000001275 0.000000317 0.000000492 46 1 -0.000002098 0.000000840 0.000000029 47 1 -0.000002047 0.000001893 0.000000776 48 1 -0.000001913 0.000001494 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000252 RMS 0.000000060 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 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 1.36D-11 DEPred=-1.40D-10 R=-9.74D-02 Trust test=-9.74D-02 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00030 0.00179 0.00233 0.00661 Eigenvalues --- 0.00721 0.00848 0.01100 0.01314 0.01414 Eigenvalues --- 0.01538 0.01666 0.01756 0.01794 0.01872 Eigenvalues --- 0.01932 0.02020 0.02040 0.02109 0.02166 Eigenvalues --- 0.02203 0.02220 0.02251 0.02312 0.02375 Eigenvalues --- 0.02431 0.02452 0.02602 0.02671 0.03085 Eigenvalues --- 0.03143 0.03523 0.03574 0.04273 0.04382 Eigenvalues --- 0.04892 0.05013 0.05108 0.05411 0.05504 Eigenvalues --- 0.05818 0.06377 0.06538 0.06808 0.07288 Eigenvalues --- 0.07984 0.08390 0.08730 0.10016 0.10265 Eigenvalues --- 0.11312 0.11842 0.11946 0.12649 0.13032 Eigenvalues --- 0.13286 0.13966 0.14122 0.14448 0.14745 Eigenvalues --- 0.15232 0.15392 0.15588 0.15796 0.15898 Eigenvalues --- 0.16500 0.16899 0.18227 0.18604 0.18696 Eigenvalues --- 0.19774 0.20192 0.20918 0.21074 0.21386 Eigenvalues --- 0.21701 0.22083 0.22338 0.22570 0.22964 Eigenvalues --- 0.23232 0.23885 0.24388 0.26074 0.26675 Eigenvalues --- 0.27415 0.28599 0.28994 0.29172 0.29947 Eigenvalues --- 0.30524 0.31307 0.32227 0.32681 0.33348 Eigenvalues --- 0.33590 0.33748 0.33920 0.34065 0.34521 Eigenvalues --- 0.34662 0.34974 0.35285 0.35378 0.35481 Eigenvalues --- 0.35572 0.35735 0.35847 0.35954 0.36392 Eigenvalues --- 0.36810 0.37370 0.38050 0.38172 0.39625 Eigenvalues --- 0.40590 0.41423 0.41528 0.42290 0.42952 Eigenvalues --- 0.44075 0.44699 0.45526 0.46093 0.46541 Eigenvalues --- 0.46730 0.47927 0.48220 0.48716 0.49117 Eigenvalues --- 0.50629 0.51447 0.52130 0.55529 0.57199 Eigenvalues --- 0.58872 0.65008 1.24907 Eigenvalue 1 is 3.32D-11 Eigenvector: D15 D16 D14 D18 D19 1 -0.32817 -0.32514 -0.24134 -0.18999 -0.18697 D107 D121 D28 D48 D69 1 -0.16235 0.15590 0.15109 0.13267 -0.13192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-2.00796070D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49784 0.03909 0.29609 0.01576 0.15123 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 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0.01588 0.00000 0.00000 0.00001 0.00001 0.01589 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00322 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000016 0.000004 NO Predicted change in Energy=-3.778633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927846 6.677452 2 9 0 -2.006639 10.812452 2.835596 3 9 0 2.412491 9.468879 0.000270 4 8 0 1.072988 8.393402 4.471686 5 7 0 1.117134 11.170042 5.084249 6 7 0 2.152163 10.906921 5.913933 7 7 0 2.698870 12.551794 4.461790 8 7 0 -0.511450 7.358177 6.486298 9 7 0 3.789872 4.281581 11.978318 10 6 0 3.071493 11.760054 5.502161 11 6 0 1.463224 12.146003 4.227243 12 6 0 -0.104873 10.396227 5.145460 13 6 0 -0.064433 9.169055 4.193654 14 6 0 -1.365222 8.319591 4.372325 15 6 0 -1.373922 7.104412 3.433666 16 6 0 -1.499470 7.859423 5.800511 17 6 0 -2.209286 7.235692 8.040666 18 6 0 -0.890994 7.007051 7.765398 19 6 0 2.997850 4.743946 11.268239 20 6 0 0.109627 6.428813 8.681399 21 6 0 -0.108405 6.398272 10.064242 22 6 0 0.832829 5.843368 10.916328 23 6 0 2.017474 5.315897 10.389502 24 6 0 2.251199 5.348632 9.010397 25 6 0 1.300495 5.902363 8.167268 26 6 0 0.062699 9.652303 2.751556 27 6 0 1.188238 9.325195 1.997429 28 6 0 1.313638 9.799298 0.701834 29 6 0 0.353452 10.599917 0.105915 30 6 0 -0.775105 10.932395 0.846871 31 6 0 -0.898905 10.457700 2.141345 32 1 0 4.042803 11.817488 5.972776 33 1 0 0.793227 12.525509 3.469282 34 1 0 0.904147 7.946056 5.320587 35 1 0 -2.219751 8.957264 4.136006 36 1 0 -2.757812 7.022103 8.945887 37 1 0 -1.011547 6.825398 10.485914 38 1 0 0.658253 5.825200 11.985883 39 1 0 3.169860 4.940084 8.605222 40 1 0 1.475262 5.924000 7.098106 41 1 0 1.961435 8.705067 2.430491 42 1 0 0.486017 10.953351 -0.909343 43 1 0 -1.558335 11.555705 0.432435 44 1 0 -0.946318 11.045133 4.900968 45 1 0 -0.210071 10.061583 6.177799 46 1 0 -0.494873 6.482314 3.614807 47 1 0 -2.270638 6.503218 3.600042 48 1 0 -1.365143 7.426837 2.390098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904441 0.000000 3 F 8.727996 5.419684 0.000000 4 O 4.649051 4.244137 4.790040 0.000000 5 N 5.471983 3.865524 5.515320 2.843750 0.000000 6 N 5.994133 5.175009 6.091564 3.092325 1.352366 7 N 7.660706 5.273673 5.430611 4.464954 2.190566 8 N 2.553176 5.243589 7.421122 2.764199 4.375882 9 N 9.348827 12.642831 13.125505 8.979870 10.105573 10 C 7.269396 5.813428 5.996213 4.048487 2.083814 11 C 6.607080 3.969256 5.092681 3.780748 1.344149 12 C 4.096421 3.020833 5.802592 2.419222 1.447701 13 C 4.035571 2.883963 4.879500 1.404516 2.488616 14 C 2.848938 2.997884 5.891252 2.441350 3.846297 15 C 3.717703 3.808881 5.631681 2.954039 5.045704 16 C 1.733226 4.215249 7.178899 2.944223 4.280169 17 C 1.717992 6.318784 9.539178 4.985101 5.940083 18 C 2.539594 6.326822 8.790382 4.077711 5.343373 19 C 8.191566 11.531745 12.232529 7.950896 9.114468 20 C 3.986056 7.607121 9.481941 4.744403 6.036043 21 C 4.704287 8.679954 10.819754 6.054165 7.005145 22 C 6.078602 9.902152 11.610340 6.934967 7.903634 23 C 6.760587 10.171878 11.195510 6.736738 7.951562 24 C 6.292509 9.279584 9.908827 5.590948 7.112634 25 C 4.975486 7.966984 8.980893 4.462551 6.106314 26 C 5.265279 2.373851 3.622809 2.358890 2.976042 27 C 6.429402 3.622389 2.346931 2.646407 3.596801 28 C 7.599784 4.074759 1.344934 4.030663 4.595990 29 C 7.843673 3.614742 2.351606 4.944330 5.068735 30 C 6.923991 2.342241 3.608238 4.795959 4.646765 31 C 5.600115 1.354588 4.065380 3.685129 3.637655 32 H 8.070139 6.888232 6.621534 4.774666 3.125412 33 H 6.765035 3.342958 4.898883 4.261149 2.133149 34 H 4.126557 4.781640 5.735840 0.974299 3.239646 35 H 2.848934 2.275567 6.230869 3.357492 4.114651 36 H 2.453862 7.229568 10.618042 6.047641 6.865337 37 H 4.432333 8.684133 11.342873 6.555521 7.251565 38 H 6.777282 10.756490 12.649453 7.951781 8.741307 39 H 7.114967 9.724682 9.753399 5.780000 7.444684 40 H 4.914969 7.361358 7.988983 3.627375 5.630705 41 H 6.571628 4.511185 2.587051 2.247877 3.719057 42 H 8.877842 4.500862 2.596604 5.987767 6.030623 43 H 7.363397 2.555110 4.506558 5.765377 5.380172 44 H 4.130607 2.333277 6.146789 3.360589 2.075339 45 H 3.542130 3.868047 6.737285 2.709223 2.045973 46 H 4.208271 4.652171 5.516993 2.616235 5.170360 47 H 3.467231 4.384469 6.609478 3.938577 5.954756 48 H 4.613246 3.474532 4.914441 3.348394 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473926 6.432608 0.000000 9 N 9.129840 11.228754 7.624244 0.000000 10 C 1.320061 1.359438 5.760427 9.918883 0.000000 11 C 2.203380 1.321552 5.650305 11.284573 2.088277 12 C 2.438354 3.602061 3.345579 9.962223 3.475134 13 C 3.300430 4.376147 2.955558 9.967149 4.273113 14 C 4.630641 5.868253 2.474293 10.036517 5.726933 15 C 5.748397 6.878854 3.182266 10.375174 6.761315 16 C 4.757576 6.437125 1.302972 8.885010 6.016447 17 C 6.084665 8.072130 2.305148 7.760269 7.402735 18 C 5.281828 7.385467 1.379652 6.862026 6.588974 19 C 8.207681 10.362414 6.482002 1.159868 9.081787 20 C 5.646616 7.874019 2.463316 5.387437 6.877669 21 C 6.531703 8.782601 3.726332 4.831214 7.724832 22 C 7.239073 9.494533 4.871027 3.508719 8.326584 23 C 7.162988 9.378714 5.079504 2.595292 8.156238 24 C 6.363370 8.530872 4.247538 3.509226 7.354382 25 C 5.554138 7.739570 2.868484 4.831980 6.674711 26 C 3.992562 4.275669 4.420515 11.307944 4.589257 27 C 4.332437 4.331976 5.187297 11.481494 4.664583 28 C 5.394065 4.861313 6.538352 12.795939 5.475195 29 C 6.087913 5.318313 7.208760 13.881078 6.152490 30 C 5.851894 5.268642 6.681893 13.747053 6.095331 31 C 4.872703 4.765887 5.351241 12.525778 5.362394 32 H 2.099313 2.151381 6.394558 9.639523 1.080842 33 H 3.231540 2.148776 6.124205 12.220717 3.147859 34 H 3.267464 5.017109 1.925720 8.129033 4.390551 35 H 5.106449 6.100788 3.316511 10.930665 6.141602 36 H 6.956465 8.969949 3.347935 7.718697 8.263669 37 H 6.897166 9.102135 4.065818 5.634883 8.115407 38 H 8.057557 10.296755 5.827835 3.491397 9.115090 39 H 6.624341 8.679170 4.887643 3.492251 7.493374 40 H 5.166233 7.237060 2.525510 5.645479 6.257357 41 H 4.125398 4.412175 4.937494 10.680423 4.472173 42 H 7.023909 6.025015 8.283461 14.883541 6.960089 43 H 6.650980 5.945728 7.440730 14.656863 6.868711 44 H 3.262788 3.968665 4.036833 10.875018 4.124967 45 H 2.522771 4.196162 2.737591 9.113396 3.756322 46 H 5.645345 6.910568 3.002144 9.651455 6.643463 47 H 6.656415 7.875524 3.486570 10.576434 7.732447 48 H 6.074524 6.860998 4.184778 11.331407 6.938692 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346204 1.553551 0.000000 14 C 4.760524 2.549243 1.563831 0.000000 15 C 5.839246 3.921322 2.560291 1.535518 0.000000 16 C 5.443115 2.968058 2.521202 1.506484 2.487521 17 C 7.220850 4.774909 4.810176 3.917143 4.683964 18 C 6.668561 4.355293 4.256151 3.668869 4.359656 19 C 10.330593 8.891771 8.888696 8.909280 9.277108 20 C 7.372787 5.318764 5.261091 4.931364 5.495094 21 C 8.341282 6.338617 6.491762 6.137506 6.787099 22 C 9.212191 7.410178 7.553782 7.333969 7.902545 23 C 9.215800 7.603557 7.587470 7.528030 7.942544 24 C 8.348875 6.779899 6.569536 6.589144 6.879259 25 C 7.384667 5.594747 5.322022 5.229784 5.568161 26 C 3.218332 2.512425 1.526216 2.538104 3.003481 27 C 3.606195 3.567821 2.533174 3.629261 3.682298 28 C 4.237677 4.702586 3.806454 4.778947 4.684901 29 C 4.539529 5.064442 4.351046 5.133808 5.126041 30 C 4.232006 4.383441 3.849075 4.427619 4.658706 31 C 3.575051 3.107889 2.562991 3.125097 3.624952 32 H 3.131937 4.461798 5.200852 6.636525 7.615843 33 H 1.080475 2.854820 3.539220 4.812913 5.838329 34 H 4.375788 2.655584 1.924539 2.487723 3.075456 35 H 4.872441 2.749968 2.166466 1.092105 2.154477 36 H 8.144759 5.732892 5.869192 4.953812 5.683882 37 H 8.579294 6.487937 6.781024 6.303465 7.067062 38 H 10.039772 8.262447 8.510140 8.263335 8.882935 39 H 8.602591 7.243157 6.914245 7.064380 7.216319 40 H 6.852395 5.129373 4.619187 4.608372 4.789504 41 H 3.913639 3.807979 2.725467 3.871171 3.833153 42 H 5.363010 6.109024 5.433901 6.185450 6.093884 43 H 4.886598 5.066513 4.698363 5.102201 5.371722 44 H 2.733444 1.090361 2.190362 2.807761 4.226713 45 H 3.308987 1.090311 2.180516 2.762001 4.198771 46 H 6.023835 4.220629 2.781891 2.169545 1.092037 47 H 6.795302 4.715334 3.510898 2.171499 1.092344 48 H 5.800456 4.242355 2.824887 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734865 6.613644 5.702162 0.000000 20 C 3.596576 2.537509 1.474674 4.227570 0.000000 21 C 4.716930 3.034771 2.503547 3.719573 1.400259 22 C 5.972913 4.411628 3.775459 2.453546 2.420883 23 C 6.316428 5.202705 4.266745 1.435425 2.792145 24 C 5.538498 4.939362 3.764805 2.453769 2.421025 25 C 4.155891 3.756641 2.486857 3.720076 1.399873 26 C 3.866642 6.243125 5.748521 10.258702 6.749528 27 C 4.882182 7.240850 6.554881 10.498117 7.363959 28 C 6.137850 8.534725 7.908918 11.833938 8.745472 29 C 6.585746 8.991436 8.551316 12.879547 9.539208 30 C 5.874216 8.214206 7.955361 12.693975 9.079914 31 C 4.527827 6.848389 6.598258 11.451283 7.747347 32 H 6.812690 8.022321 7.120123 8.897688 7.200300 33 H 5.697670 7.608863 7.193510 11.235515 8.050042 34 H 2.452592 4.194867 3.175116 7.071893 3.772049 35 H 2.120056 4.267352 4.329135 9.790003 5.699094 36 H 3.489687 1.079781 2.208799 6.611427 2.940095 37 H 4.822891 2.753571 2.729238 4.584729 2.161154 38 H 6.859494 5.077106 4.648595 2.675414 3.403667 39 H 6.179934 5.875691 4.633378 2.675765 3.403989 40 H 3.778710 4.023040 2.686531 4.593562 2.150956 41 H 4.904082 7.143392 6.283378 9.740145 6.905388 42 H 7.650928 10.059240 9.629152 13.898184 10.611101 43 H 6.517838 8.773337 8.654937 13.585784 9.854569 44 H 3.356174 5.095550 4.951174 9.787929 6.059463 45 H 2.579613 3.931004 3.509172 8.029981 4.423487 46 H 2.771812 4.805727 4.202340 8.590463 5.102807 47 H 2.697416 4.501047 4.416724 9.468539 5.611719 48 H 3.440362 5.716470 5.412475 10.249634 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399698 0.000000 24 C 2.789277 2.426749 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386118 0.000000 26 C 8.005833 9.042378 8.997987 7.904695 6.702546 27 C 8.678804 9.581034 9.337505 8.131708 7.056579 28 C 10.062002 10.964327 10.697999 9.472047 8.421342 29 C 10.818291 11.820305 11.680839 10.510340 9.378130 30 C 10.293818 11.396387 11.419516 10.343118 9.121269 31 C 8.937346 10.064358 10.147684 9.121930 7.867668 32 H 7.958675 8.392422 8.116656 7.367706 6.879298 33 H 9.047069 10.005552 10.068104 9.183529 8.135997 34 H 5.091479 5.978186 5.818173 4.709126 3.526665 35 H 6.793394 8.061474 8.385693 7.534674 6.162437 36 H 2.942660 4.262014 5.272431 5.281559 4.281346 37 H 1.084394 2.133392 3.385684 3.873436 3.402007 38 H 2.146830 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083981 2.147629 40 H 3.395718 3.872731 3.390733 2.142425 1.083568 41 H 8.238914 9.026213 8.650750 7.392212 6.418926 42 H 11.896287 12.887153 12.719675 11.529527 10.419248 43 H 11.021485 12.176226 12.282703 11.252633 9.998041 44 H 6.996772 8.149128 8.469487 7.717620 6.493456 45 H 5.341780 6.429202 6.724725 6.024398 4.851691 46 H 6.461550 7.448709 7.319078 6.159427 4.927940 47 H 6.817048 7.974644 8.117536 7.145069 5.828685 48 H 7.844095 8.946232 8.938044 7.824655 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825231 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380712 1.390395 0.000000 31 C 1.394885 2.378959 2.720484 2.394076 1.384314 32 H 5.559272 5.492126 6.269311 7.036608 7.090171 33 H 3.050265 3.544629 3.919416 3.900455 3.445971 34 H 3.196753 3.609170 4.993503 5.876993 5.634913 35 H 2.758507 4.040208 4.998740 5.055820 4.099580 36 H 7.296778 8.316046 9.604891 10.031242 9.209537 37 H 8.304558 9.118247 10.487078 11.128998 10.480195 38 H 10.013700 10.597173 11.981350 12.807204 12.337566 39 H 8.131719 8.174286 9.461558 10.592643 10.567050 40 H 5.898141 6.137379 7.480398 8.486071 8.320223 41 H 2.146051 1.081635 2.145982 3.402898 3.867492 42 H 3.908210 3.404898 2.147716 1.083161 2.162211 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752828 3.993126 4.928716 4.988001 4.059277 45 H 3.461366 4.469120 5.690051 6.121695 5.431057 46 H 3.332404 3.678417 4.770588 5.476005 5.248164 47 H 4.010128 4.742968 5.666639 5.989801 5.425328 48 H 2.668723 3.205887 3.956600 4.270773 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399169 0.000000 33 H 2.983716 4.162754 0.000000 34 H 4.434741 5.026380 4.940751 0.000000 35 H 2.823936 7.125601 4.717513 3.490632 0.000000 36 H 7.846060 8.836485 8.537596 5.235116 5.212419 37 H 9.101546 8.416402 9.218546 5.621954 6.806316 38 H 10.990893 9.138936 10.837197 6.998905 8.928230 39 H 9.422348 7.415557 9.463875 4.995814 8.072146 40 H 7.124647 6.526242 7.563958 2.752174 5.623865 41 H 3.367027 5.154322 4.127902 3.169639 4.522688 42 H 3.386795 7.794936 4.662448 6.930417 6.063093 43 H 2.135611 7.882681 3.961414 6.556478 4.572287 44 H 2.821851 5.161069 2.695784 3.633810 2.562419 45 H 4.113923 4.605668 3.796525 2.540029 3.070383 46 H 4.258876 7.390169 6.180662 2.647542 3.061409 47 H 4.432536 8.586668 6.758132 3.888613 2.512407 48 H 3.076587 7.833216 5.640891 3.742597 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726908 2.457343 0.000000 39 H 6.291912 4.957376 4.303541 0.000000 40 H 4.747531 4.298137 4.956574 2.472074 0.000000 41 H 8.219127 8.789859 10.064663 7.332305 5.455028 42 H 11.095166 12.212067 13.878561 11.571056 9.507482 43 H 9.719627 11.124173 13.085645 11.528951 9.238506 44 H 5.985620 7.000145 8.945299 8.242333 6.075975 45 H 4.836500 5.447486 7.241185 6.598945 4.561459 46 H 5.816586 6.899041 8.475636 6.380673 4.040609 47 H 5.393017 7.007449 8.908447 7.556072 5.157878 48 H 6.714291 8.125823 9.936723 8.085664 5.700155 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518447 0.000000 44 H 4.475957 5.984958 4.539057 0.000000 45 H 4.538491 7.176864 6.087646 1.771928 0.000000 46 H 3.518052 6.435857 6.082577 4.762072 4.411486 47 H 4.911866 6.909225 6.005725 4.906651 4.853115 48 H 3.563934 5.171983 4.573546 4.424020 4.756339 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318998 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4731629827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4307065590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000006 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 7.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2407 74. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 0.000002050 0.000001054 2 9 0.000000354 0.000001960 0.000001381 3 9 -0.000001974 -0.000000472 -0.000000423 4 8 -0.000000125 0.000000218 -0.000001402 5 7 0.000002649 -0.000000426 0.000000210 6 7 0.000002018 -0.000001388 -0.000000905 7 7 0.000001899 -0.000002136 -0.000000657 8 7 -0.000001735 0.000000451 0.000000278 9 7 0.000000073 -0.000003016 -0.000001605 10 6 0.000001146 -0.000001896 0.000000251 11 6 0.000000986 -0.000000061 -0.000000017 12 6 0.000002494 0.000001063 -0.000000270 13 6 -0.000000966 -0.000000559 0.000000990 14 6 -0.000000516 0.000001652 0.000000019 15 6 -0.000001756 0.000001261 0.000000956 16 6 0.000001031 0.000000647 0.000000955 17 6 0.000000749 0.000001211 0.000001105 18 6 0.000000573 0.000000208 0.000000111 19 6 -0.000000138 -0.000002646 -0.000002212 20 6 -0.000000388 0.000000054 0.000000228 21 6 0.000000738 -0.000000313 -0.000001302 22 6 0.000000533 -0.000001141 -0.000000630 23 6 -0.000000517 -0.000001625 -0.000000732 24 6 -0.000000665 -0.000001330 -0.000001678 25 6 -0.000000709 -0.000000826 -0.000000154 26 6 -0.000000536 0.000000867 0.000000223 27 6 -0.000000491 -0.000000176 -0.000000319 28 6 -0.000000332 -0.000000336 -0.000000281 29 6 -0.000001568 0.000000996 0.000000489 30 6 0.000000037 0.000001340 0.000000360 31 6 -0.000000141 0.000001173 0.000000934 32 1 0.000002439 -0.000002528 -0.000000830 33 1 0.000001440 0.000000393 -0.000000059 34 1 -0.000000404 -0.000000854 0.000000401 35 1 -0.000000487 0.000001726 0.000001046 36 1 0.000000417 0.000001281 0.000001147 37 1 0.000000790 -0.000000058 0.000000351 38 1 0.000001014 -0.000001075 -0.000000485 39 1 -0.000001047 -0.000002502 -0.000001469 40 1 -0.000000988 -0.000001037 -0.000000864 41 1 -0.000001246 -0.000000514 -0.000000538 42 1 -0.000000810 0.000000752 0.000000214 43 1 -0.000000074 0.000001771 0.000001334 44 1 0.000000947 0.000001190 0.000001092 45 1 0.000001469 0.000000147 0.000000340 46 1 -0.000002051 0.000000915 -0.000000034 47 1 -0.000002002 0.000002009 0.000000876 48 1 -0.000001862 0.000001582 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001059 RMS 0.000000274 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 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 2.53D-10 DEPred=-3.78D-12 R=-6.69D+01 Trust test=-6.69D+01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00208 0.00419 0.00536 0.00628 Eigenvalues --- 0.00725 0.01033 0.01130 0.01304 0.01407 Eigenvalues --- 0.01571 0.01696 0.01738 0.01802 0.01840 Eigenvalues --- 0.02017 0.02103 0.02125 0.02172 0.02184 Eigenvalues --- 0.02216 0.02236 0.02297 0.02360 0.02404 Eigenvalues --- 0.02594 0.02642 0.02789 0.02892 0.02974 Eigenvalues --- 0.03276 0.03307 0.04079 0.04219 0.04587 Eigenvalues --- 0.04950 0.05168 0.05274 0.05428 0.05554 Eigenvalues --- 0.05681 0.06080 0.06693 0.07187 0.07721 Eigenvalues --- 0.07906 0.08038 0.08280 0.09113 0.10673 Eigenvalues --- 0.11726 0.11938 0.12427 0.12584 0.13426 Eigenvalues --- 0.13581 0.14008 0.14323 0.14645 0.15171 Eigenvalues --- 0.15361 0.15528 0.15785 0.16006 0.16139 Eigenvalues --- 0.17104 0.17285 0.18251 0.18929 0.19527 Eigenvalues --- 0.19889 0.20535 0.20842 0.21362 0.21587 Eigenvalues --- 0.22222 0.22400 0.22579 0.22674 0.23261 Eigenvalues --- 0.23459 0.24000 0.25850 0.26277 0.26713 Eigenvalues --- 0.27578 0.27836 0.28514 0.29094 0.29587 Eigenvalues --- 0.30554 0.32142 0.32412 0.32891 0.33373 Eigenvalues --- 0.33866 0.33970 0.34401 0.34511 0.34758 Eigenvalues --- 0.34937 0.35071 0.35390 0.35416 0.35564 Eigenvalues --- 0.35580 0.35770 0.36057 0.36085 0.36324 Eigenvalues --- 0.36383 0.37705 0.38331 0.39805 0.40184 Eigenvalues --- 0.40589 0.41703 0.42102 0.42963 0.43094 Eigenvalues --- 0.44096 0.44860 0.45280 0.46106 0.47104 Eigenvalues --- 0.47586 0.47716 0.48506 0.48655 0.49965 Eigenvalues --- 0.50125 0.50205 0.51180 0.53495 0.57928 Eigenvalues --- 0.59239 0.62297 1.23637 Eigenvalue 1 is 1.39D-10 Eigenvector: D107 D19 D121 D5 D76 1 0.23652 0.18615 -0.17867 0.17180 0.17150 D17 D18 D28 D50 D36 1 0.16985 0.16232 -0.16209 -0.16164 -0.16108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-3.64167143D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02602 0.34812 0.03562 0.56768 0.02256 Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24653 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86968 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26510 0.00000 0.00001 0.00001 0.00001 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00001 -0.84828 D7 -2.94935 0.00000 0.00000 0.00000 0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00001 0.00000 0.00001 3.08671 D10 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08135 0.00000 -0.00001 0.00000 -0.00001 -3.08136 D13 0.06783 0.00000 -0.00001 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D51 -1.06623 0.00000 -0.00001 0.00000 -0.00001 -1.06624 D52 -2.13099 0.00000 -0.00001 0.00000 -0.00001 -2.13100 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00713 0.00000 -0.00001 0.00000 -0.00001 1.00712 D55 3.10358 0.00000 -0.00001 0.00000 -0.00001 3.10357 D56 -1.08914 0.00000 0.00000 0.00000 -0.00001 -1.08915 D57 -1.13146 0.00000 -0.00001 0.00000 -0.00001 -1.13147 D58 0.96498 0.00000 0.00000 0.00000 -0.00001 0.96498 D59 3.05545 0.00000 0.00000 0.00000 -0.00001 3.05544 D60 3.08510 0.00000 0.00000 0.00000 0.00000 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 0.00000 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36969 0.00000 0.00001 0.00000 0.00000 2.36969 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78753 D65 -1.76453 0.00000 0.00001 0.00000 0.00000 -1.76453 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84755 0.00000 0.00000 0.00000 -0.00001 -2.84756 D69 -0.01466 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 -0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14156 0.00000 0.00000 0.00000 0.00001 -3.14155 D94 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14078 0.00000 0.00001 0.00000 0.00001 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 -0.00001 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.030048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927851 6.677463 2 9 0 -2.006633 10.812456 2.835594 3 9 0 2.412504 9.468874 0.000283 4 8 0 1.072988 8.393401 4.471689 5 7 0 1.117137 11.170055 5.084228 6 7 0 2.152175 10.906944 5.913903 7 7 0 2.698850 12.551824 4.461757 8 7 0 -0.511450 7.358176 6.486305 9 7 0 3.789871 4.281574 11.978320 10 6 0 3.071491 11.760089 5.502126 11 6 0 1.463207 12.146022 4.227221 12 6 0 -0.104863 10.396234 5.145458 13 6 0 -0.064432 9.169056 4.193659 14 6 0 -1.365223 8.319597 4.372333 15 6 0 -1.373928 7.104417 3.433678 16 6 0 -1.499468 7.859428 5.800520 17 6 0 -2.209284 7.235690 8.040674 18 6 0 -0.890995 7.007045 7.765402 19 6 0 2.997847 4.743933 11.268238 20 6 0 0.109625 6.428802 8.681402 21 6 0 -0.108411 6.398253 10.064243 22 6 0 0.832820 5.843346 10.916330 23 6 0 2.017467 5.315881 10.389503 24 6 0 2.251196 5.348621 9.010399 25 6 0 1.300493 5.902356 8.167271 26 6 0 0.062702 9.652300 2.751559 27 6 0 1.188245 9.325193 1.997437 28 6 0 1.313649 9.799293 0.701841 29 6 0 0.353463 10.599910 0.105918 30 6 0 -0.775095 10.932389 0.846869 31 6 0 -0.898900 10.457697 2.141344 32 1 0 4.042803 11.817534 5.972735 33 1 0 0.793198 12.525523 3.469266 34 1 0 0.904149 7.946051 5.320588 35 1 0 -2.219752 8.957270 4.136016 36 1 0 -2.757810 7.022096 8.945894 37 1 0 -1.011557 6.825372 10.485915 38 1 0 0.658242 5.825173 11.985883 39 1 0 3.169856 4.940070 8.605225 40 1 0 1.475261 5.923995 7.098109 41 1 0 1.961440 8.705068 2.430505 42 1 0 0.486035 10.953343 -0.909340 43 1 0 -1.558324 11.555698 0.432431 44 1 0 -0.946318 11.045134 4.900979 45 1 0 -0.210044 10.061591 6.177799 46 1 0 -0.494878 6.482319 3.614813 47 1 0 -2.270643 6.503223 3.600063 48 1 0 -1.365158 7.426839 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904451 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649053 4.244137 4.790033 0.000000 5 N 5.471999 3.865511 5.515297 2.843759 0.000000 6 N 5.994156 5.174998 6.091529 3.092334 1.352365 7 N 7.660719 5.273650 5.430592 4.464976 2.190564 8 N 2.553176 5.243597 7.421121 2.764202 4.375904 9 N 9.348825 12.642836 13.125494 8.979871 10.105601 10 C 7.269416 5.813411 5.996183 4.048506 2.083813 11 C 6.607089 3.969233 5.092670 3.780767 1.344149 12 C 4.096433 3.020834 5.802582 2.419222 1.447699 13 C 4.035573 2.883964 4.879499 1.404517 2.488618 14 C 2.848939 2.997886 5.891255 2.441350 3.846300 15 C 3.717699 3.808881 5.631690 2.954039 5.045705 16 C 1.733227 4.215256 7.178900 2.944223 4.280181 17 C 1.717993 6.318796 9.539179 4.985104 5.940108 18 C 2.539595 6.326832 8.790380 4.077715 5.343402 19 C 8.191563 11.531751 12.232519 7.950898 9.114499 20 C 3.986055 7.607131 9.481937 4.744408 6.036077 21 C 4.704283 8.679966 10.819752 6.054171 7.005185 22 C 6.078598 9.902163 11.610337 6.934973 7.903675 23 C 6.760585 10.171886 11.195504 6.736742 7.951597 24 C 6.292508 9.279591 9.908820 5.590953 7.112665 25 C 4.975486 7.966991 8.980887 4.462555 6.106344 26 C 5.265283 2.373851 3.622808 2.358888 2.976031 27 C 6.429406 3.622389 2.346930 2.646402 3.596784 28 C 7.599789 4.074760 1.344933 4.030658 4.595968 29 C 7.843680 3.614742 2.351606 4.944325 5.068712 30 C 6.924000 2.342241 3.608237 4.795956 4.646745 31 C 5.600123 1.354588 4.065380 3.685128 3.637640 32 H 8.070163 6.888216 6.621500 4.774686 3.125411 33 H 6.765037 3.342932 4.898888 4.261170 2.133151 34 H 4.126561 4.781645 5.735832 0.974299 3.239666 35 H 2.848934 2.275573 6.230877 3.357494 4.114651 36 H 2.453863 7.229582 10.618043 6.047644 6.865366 37 H 4.432327 8.684148 11.342874 6.555529 7.251609 38 H 6.777278 10.756503 12.649451 7.951788 8.741350 39 H 7.114969 9.724690 9.753393 5.780006 7.444715 40 H 4.914970 7.361364 7.988976 3.627378 5.630730 41 H 6.571628 4.511184 2.587052 2.247869 3.719040 42 H 8.877850 4.500863 2.596602 5.987761 6.030598 43 H 7.363405 2.555109 4.506558 5.765374 5.380152 44 H 4.130604 2.333286 6.146797 3.360592 2.075339 45 H 3.542154 3.868058 6.737268 2.709214 2.045971 46 H 4.208271 4.652168 5.516993 2.616233 5.170362 47 H 3.467221 4.384473 6.609491 3.938575 5.954756 48 H 4.613241 3.474529 4.914459 3.348399 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473957 6.432636 0.000000 9 N 9.129881 11.228806 7.624242 0.000000 10 C 1.320060 1.359439 5.760461 9.918938 0.000000 11 C 2.203382 1.321551 5.650327 11.284611 2.088278 12 C 2.438351 3.602058 3.345591 9.962230 3.475131 13 C 3.300431 4.376155 2.955560 9.967150 4.273120 14 C 4.630647 5.868257 2.474295 10.036516 5.726940 15 C 5.748403 6.878860 3.182263 10.375171 6.761325 16 C 4.757595 6.437138 1.302971 8.885007 6.016466 17 C 6.084701 8.072157 2.305148 7.760265 7.402769 18 C 5.281869 7.385501 1.379651 6.862024 6.589016 19 C 8.207727 10.362469 6.482000 1.159868 9.081846 20 C 5.646664 7.874064 2.463315 5.387436 6.877722 21 C 6.531758 8.782654 3.726330 4.831213 7.724893 22 C 7.239129 9.494591 4.871026 3.508718 8.326649 23 C 7.163039 9.378770 5.079503 2.595292 8.156300 24 C 6.363415 8.530925 4.247538 3.509225 7.354440 25 C 5.554182 7.739617 2.868484 4.831979 6.674764 26 C 3.992549 4.275663 4.420518 11.307944 4.589248 27 C 4.332414 4.331969 5.187297 11.481488 4.664566 28 C 5.394035 4.861294 6.538353 12.795932 5.475168 29 C 6.087884 5.318284 7.208762 13.881073 6.152459 30 C 5.851871 5.268613 6.681896 13.747052 6.095304 31 C 4.872687 4.765867 5.351246 12.525780 5.362376 32 H 2.099312 2.151383 6.394595 9.639591 1.080843 33 H 3.231543 2.148777 6.124223 12.220751 3.147861 34 H 3.267489 5.017140 1.925724 8.129032 4.390582 35 H 5.106453 6.100785 3.316512 10.930664 6.141604 36 H 6.956505 8.969979 3.347934 7.718691 8.263707 37 H 6.897225 9.102189 4.065817 5.634882 8.115470 38 H 8.057616 10.296815 5.827834 3.491397 9.115158 39 H 6.624385 8.679227 4.887645 3.492249 7.493434 40 H 5.166270 7.237102 2.525511 5.645478 6.257404 41 H 4.125374 4.412176 4.937491 10.680413 4.472161 42 H 7.023875 6.024979 8.283463 14.883534 6.960051 43 H 6.650957 5.945694 7.440734 14.656863 6.868681 44 H 3.262786 3.968663 4.036834 10.875016 4.124963 45 H 2.522764 4.196156 2.737604 9.113394 3.756314 46 H 5.645353 6.910579 3.002144 9.651456 6.643477 47 H 6.656420 7.875529 3.486559 10.576423 7.732456 48 H 6.074528 6.861003 4.184777 11.331408 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760525 2.549245 1.563829 0.000000 15 C 5.839249 3.921323 2.560290 1.535517 0.000000 16 C 5.443125 2.968066 2.521202 1.506485 2.487518 17 C 7.220871 4.774924 4.810179 3.917144 4.683958 18 C 6.668589 4.355308 4.256154 3.668869 4.359649 19 C 10.330633 8.891780 8.888698 8.909279 9.277103 20 C 7.372823 5.318780 5.261096 4.931364 5.495088 21 C 8.341323 6.338637 6.491768 6.137506 6.787091 22 C 9.212236 7.410196 7.553788 7.333969 7.902539 23 C 9.215843 7.603571 7.587474 7.528030 7.942539 24 C 8.348915 6.779910 6.569539 6.589146 6.879256 25 C 7.384704 5.594759 5.322025 5.229785 5.568158 26 C 3.218328 2.512422 1.526217 2.538105 3.003482 27 C 3.606191 3.567813 2.533174 3.629263 3.682304 28 C 4.237665 4.702578 3.806454 4.778950 4.684907 29 C 4.539508 5.064436 4.351046 5.133810 5.126045 30 C 4.231982 4.383439 3.849076 4.427621 4.658707 31 C 3.575034 3.107888 2.562992 3.125099 3.624951 32 H 3.131939 4.461795 5.200859 6.636535 7.615856 33 H 1.080476 2.854822 3.539230 4.812913 5.838330 34 H 4.375815 2.655593 1.924542 2.487725 3.075454 35 H 4.872437 2.749972 2.166467 1.092105 2.154475 36 H 8.144782 5.732909 5.869196 4.953813 5.683875 37 H 8.579337 6.487960 6.781032 6.303465 7.067052 38 H 10.039818 8.262467 8.510146 8.263335 8.882928 39 H 8.602635 7.243169 6.914251 7.064384 7.216320 40 H 6.852428 5.129382 4.619190 4.608374 4.789502 41 H 3.913642 3.807968 2.725464 3.871172 3.833161 42 H 5.362984 6.109018 5.433901 6.185454 6.093890 43 H 4.886569 5.066510 4.698362 5.102203 5.371722 44 H 2.733444 1.090361 2.190364 2.807758 4.226710 45 H 3.308984 1.090311 2.180513 2.762009 4.198775 46 H 6.023842 4.220629 2.781888 2.169545 1.092036 47 H 6.795303 4.715334 3.510895 2.171497 1.092344 48 H 5.800458 4.242358 2.824889 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734862 6.613640 5.702160 0.000000 20 C 3.596575 2.537506 1.474673 4.227568 0.000000 21 C 4.716927 3.034765 2.503545 3.719572 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538497 4.939360 3.764804 2.453767 2.421024 25 C 4.155890 3.756640 2.486856 3.720074 1.399873 26 C 3.866643 6.243129 5.748524 10.258702 6.749531 27 C 4.882183 7.240852 6.554881 10.498112 7.363959 28 C 6.137852 8.534728 7.908919 11.833932 8.745472 29 C 6.585749 8.991441 8.551319 12.879543 9.539210 30 C 5.874220 8.214214 7.955366 12.693976 9.079919 31 C 4.527831 6.848396 6.598264 11.451285 7.747353 32 H 6.812711 8.022360 7.120170 8.897759 7.200361 33 H 5.697676 7.608877 7.193531 11.235551 8.050071 34 H 2.452594 4.194872 3.175120 7.071893 3.772053 35 H 2.120057 4.267353 4.329135 9.790002 5.699094 36 H 3.489688 1.079781 2.208798 6.611422 2.940091 37 H 4.822888 2.753564 2.729236 4.584729 2.161153 38 H 6.859492 5.077100 4.648593 2.675414 3.403667 39 H 6.179936 5.875691 4.633378 2.675761 3.403989 40 H 3.778711 4.023040 2.686530 4.593560 2.150956 41 H 4.904080 7.143390 6.283375 9.740137 6.905384 42 H 7.650931 10.059246 9.629155 13.898179 10.611102 43 H 6.517842 8.773345 8.654943 13.585786 9.854575 44 H 3.356170 5.095550 4.951176 9.787930 6.059466 45 H 2.579628 3.931028 3.509192 8.029983 4.423502 46 H 2.771813 4.805726 4.202337 8.590462 5.102805 47 H 2.697408 4.501033 4.416708 9.468526 5.611704 48 H 3.440360 5.716465 5.412470 10.249633 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426750 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005838 9.042383 8.997990 7.904697 6.702548 27 C 8.678805 9.581035 9.337503 8.131705 7.056576 28 C 10.062003 10.964328 10.697997 9.472044 8.421339 29 C 10.818294 11.820308 11.680839 10.510338 9.378129 30 C 10.293825 11.396393 11.419520 10.343120 9.121271 31 C 8.937354 10.064366 10.147690 9.121934 7.867672 32 H 7.958745 8.392499 8.116731 7.367774 6.879360 33 H 9.047103 10.005589 10.068141 9.183564 8.136028 34 H 5.091485 5.978192 5.818176 4.709127 3.526668 35 H 6.793394 8.061474 8.385693 7.534675 6.162438 36 H 2.942652 4.262006 5.272424 5.281555 4.281343 37 H 1.084394 2.133391 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157615 3.408535 3.873014 39 H 3.873250 3.408643 2.157054 1.083982 2.147630 40 H 3.395717 3.872731 3.390732 2.142425 1.083568 41 H 8.238910 9.026210 8.650745 7.392206 6.418921 42 H 11.896291 12.887156 12.719674 11.529524 10.419246 43 H 11.021493 12.176234 12.282707 11.252635 9.998044 44 H 6.996777 8.149133 8.469490 7.717622 6.493458 45 H 5.341800 6.429217 6.724732 6.024401 4.851697 46 H 6.461546 7.448706 7.319077 6.159428 4.927940 47 H 6.817029 7.974627 8.117522 7.145059 5.828674 48 H 7.844090 8.946228 8.938043 7.824657 6.542580 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559264 5.492109 6.269283 7.036575 7.090143 33 H 3.050268 3.544638 3.919419 3.900444 3.445952 34 H 3.196753 3.609165 4.993498 5.876990 5.634913 35 H 2.758511 4.040215 4.998748 5.055828 4.099588 36 H 7.296783 8.316048 9.604895 10.031249 9.209547 37 H 8.304566 9.118250 10.487082 11.129005 10.480205 38 H 10.013706 10.597174 11.981352 12.807208 12.337575 39 H 8.131723 8.174286 9.461555 10.592643 10.567053 40 H 5.898142 6.137376 7.480394 8.486068 8.320223 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868855 3.377243 2.162192 1.083384 44 H 2.752837 3.993133 4.928725 4.988013 4.059290 45 H 3.461362 4.469108 5.690040 6.121689 5.431058 46 H 3.332399 3.678415 4.770586 5.476000 5.248157 47 H 4.010130 4.742977 5.666649 5.989810 5.425335 48 H 2.668728 3.205902 3.956614 4.270781 3.875390 31 32 33 34 35 31 C 0.000000 32 H 6.399152 0.000000 33 H 2.983701 4.162757 0.000000 34 H 4.434743 5.026413 4.940777 0.000000 35 H 2.823942 7.125605 4.717505 3.490635 0.000000 36 H 7.846069 8.836529 8.537612 5.235120 5.212420 37 H 9.101557 8.416473 9.218580 5.621962 6.806316 38 H 10.990902 9.139015 10.837236 6.998911 8.928230 39 H 9.422353 7.415628 9.463915 4.995817 8.072150 40 H 7.124649 6.526296 7.563987 2.752174 5.623867 41 H 3.367027 5.154310 4.127917 3.169630 4.522692 42 H 3.386795 7.794894 4.662434 6.930413 6.063102 43 H 2.135610 7.882649 3.961387 6.556479 4.572293 44 H 2.821864 5.161065 2.695787 3.633816 2.562417 45 H 4.113927 4.605659 3.796526 2.540030 3.070396 46 H 4.258870 7.390187 6.180666 2.647538 3.061409 47 H 4.432540 8.586680 6.758131 3.888607 2.512406 48 H 3.076587 7.833228 5.640892 3.742599 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747529 4.298136 4.956574 2.472076 0.000000 41 H 8.219125 8.789858 10.064660 7.332302 5.455022 42 H 11.095173 12.212074 13.878565 11.571054 9.507478 43 H 9.719638 11.124184 13.085655 11.528955 9.238506 44 H 5.985622 7.000154 8.945305 8.242338 6.075977 45 H 4.836527 5.447513 7.241202 6.598947 4.561461 46 H 5.816584 6.899035 8.475633 6.380676 4.040610 47 H 5.393002 7.007427 8.908429 7.556065 5.157870 48 H 6.714284 8.125815 9.936719 8.085669 5.700157 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475959 5.984970 4.539069 0.000000 45 H 4.538471 7.176858 6.087649 1.771927 0.000000 46 H 3.518053 6.435852 6.082569 4.762069 4.411487 47 H 4.911875 6.909237 6.005731 4.906646 4.853120 48 H 3.563952 5.171992 4.573543 4.424021 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4723179985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4298615744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000003 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3082 1615. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 0.000001987 0.000001041 2 9 0.000000375 0.000001646 0.000001177 3 9 -0.000001542 -0.000000592 -0.000000843 4 8 -0.000000372 -0.000000242 -0.000000448 5 7 0.000001336 -0.000000402 0.000000070 6 7 0.000001714 -0.000001230 -0.000000367 7 7 0.000002289 -0.000001521 -0.000000308 8 7 -0.000000644 0.000000386 -0.000000373 9 7 -0.000000230 -0.000003094 -0.000002044 10 6 0.000002047 -0.000001525 -0.000000728 11 6 0.000001795 -0.000000520 0.000000036 12 6 0.000001122 0.000000163 0.000000687 13 6 0.000000138 0.000000316 -0.000000143 14 6 -0.000000572 0.000001379 0.000000813 15 6 -0.000001841 0.000001178 0.000000334 16 6 -0.000000366 0.000001042 0.000000860 17 6 0.000000245 0.000001084 0.000000692 18 6 0.000000126 0.000000651 0.000000708 19 6 -0.000000071 -0.000002570 -0.000001531 20 6 -0.000000215 -0.000000214 -0.000000174 21 6 0.000000383 -0.000000331 -0.000000299 22 6 0.000000898 -0.000001128 -0.000000584 23 6 0.000000038 -0.000001697 -0.000000783 24 6 -0.000000911 -0.000001721 -0.000001444 25 6 -0.000000219 -0.000001104 -0.000000659 26 6 -0.000000491 0.000000690 0.000000014 27 6 -0.000001079 -0.000000143 -0.000000316 28 6 -0.000001025 0.000000022 0.000000260 29 6 -0.000000786 0.000000810 0.000000116 30 6 -0.000000305 0.000001459 0.000000604 31 6 -0.000000022 0.000001168 0.000001387 32 1 0.000002246 -0.000002469 -0.000001122 33 1 0.000001874 -0.000000021 0.000000423 34 1 -0.000000632 -0.000000287 -0.000000078 35 1 -0.000000247 0.000001903 0.000001088 36 1 0.000000310 0.000001475 0.000001134 37 1 0.000000836 0.000000196 0.000000347 38 1 0.000000936 -0.000001044 -0.000000533 39 1 -0.000001079 -0.000002171 -0.000001610 40 1 -0.000000990 -0.000000961 -0.000000868 41 1 -0.000001068 -0.000000673 -0.000000632 42 1 -0.000001063 0.000000733 0.000000222 43 1 -0.000000123 0.000001924 0.000001130 44 1 0.000001391 0.000000914 0.000000770 45 1 0.000001269 0.000000208 0.000000497 46 1 -0.000001992 0.000000851 0.000000123 47 1 -0.000001976 0.000001919 0.000000740 48 1 -0.000001890 0.000001557 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000413 RMS 0.000000100 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 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -2.20D-10 DEPred=-6.03D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00237 0.00328 0.00512 0.00732 Eigenvalues --- 0.01035 0.01225 0.01251 0.01368 0.01615 Eigenvalues --- 0.01662 0.01728 0.01790 0.01859 0.01947 Eigenvalues --- 0.01996 0.02080 0.02115 0.02165 0.02191 Eigenvalues --- 0.02201 0.02261 0.02365 0.02403 0.02487 Eigenvalues --- 0.02605 0.02788 0.02820 0.03023 0.03230 Eigenvalues --- 0.03498 0.03745 0.04135 0.04349 0.04761 Eigenvalues --- 0.05072 0.05253 0.05365 0.05428 0.05741 Eigenvalues --- 0.06295 0.06635 0.07183 0.07209 0.08144 Eigenvalues --- 0.08251 0.08493 0.09377 0.09640 0.10993 Eigenvalues --- 0.11747 0.12085 0.12142 0.12756 0.13405 Eigenvalues --- 0.13750 0.13958 0.14505 0.14675 0.15179 Eigenvalues --- 0.15556 0.15673 0.15934 0.16096 0.16648 Eigenvalues --- 0.17325 0.18099 0.18523 0.19229 0.19703 Eigenvalues --- 0.19981 0.20522 0.20851 0.21281 0.21940 Eigenvalues --- 0.22076 0.22396 0.22598 0.22748 0.22992 Eigenvalues --- 0.23918 0.24810 0.25267 0.25995 0.26846 Eigenvalues --- 0.27686 0.28631 0.29151 0.29740 0.30516 Eigenvalues --- 0.31117 0.31724 0.32829 0.33230 0.33677 Eigenvalues --- 0.33760 0.34174 0.34232 0.34512 0.34768 Eigenvalues --- 0.34892 0.35189 0.35297 0.35450 0.35546 Eigenvalues --- 0.35605 0.35810 0.36166 0.36618 0.36850 Eigenvalues --- 0.37126 0.38388 0.39170 0.39888 0.40509 Eigenvalues --- 0.41319 0.41724 0.42481 0.43072 0.43539 Eigenvalues --- 0.44516 0.45435 0.45634 0.46317 0.47472 Eigenvalues --- 0.47526 0.48081 0.48562 0.49961 0.50787 Eigenvalues --- 0.50862 0.51501 0.52111 0.53643 0.58273 Eigenvalues --- 0.60839 0.65909 1.24297 Eigenvalue 1 is 9.08D-10 Eigenvector: D63 D15 D16 D5 D64 1 0.23036 -0.21252 -0.20901 -0.19786 0.19367 D67 D14 D18 D53 D19 1 0.18696 -0.17232 -0.16983 -0.16864 -0.16632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-7.66671162D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.05635 -0.01523 0.58626 0.04618 0.43914 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.823974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927841 6.677457 2 9 0 -2.006639 10.812448 2.835596 3 9 0 2.412497 9.468884 0.000276 4 8 0 1.072987 8.393395 4.471684 5 7 0 1.117142 11.170046 5.084233 6 7 0 2.152177 10.906933 5.913911 7 7 0 2.698861 12.551811 4.461766 8 7 0 -0.511451 7.358177 6.486300 9 7 0 3.789867 4.281581 11.978323 10 6 0 3.071496 11.760077 5.502137 11 6 0 1.463216 12.146013 4.227226 12 6 0 -0.104859 10.396226 5.145460 13 6 0 -0.064431 9.169053 4.193655 14 6 0 -1.365224 8.319598 4.372329 15 6 0 -1.373929 7.104418 3.433673 16 6 0 -1.499470 7.859426 5.800515 17 6 0 -2.209283 7.235683 8.040669 18 6 0 -0.890992 7.007047 7.765397 19 6 0 2.997843 4.743939 11.268242 20 6 0 0.109628 6.428810 8.681399 21 6 0 -0.108411 6.398263 10.064240 22 6 0 0.832819 5.843357 10.916330 23 6 0 2.017466 5.315890 10.389507 24 6 0 2.251197 5.348628 9.010403 25 6 0 1.300497 5.902363 8.167272 26 6 0 0.062700 9.652301 2.751558 27 6 0 1.188242 9.325196 1.997433 28 6 0 1.313644 9.799300 0.701838 29 6 0 0.353456 10.599916 0.105918 30 6 0 -0.775103 10.932392 0.846871 31 6 0 -0.898903 10.457698 2.141346 32 1 0 4.042806 11.817522 5.972750 33 1 0 0.793211 12.525517 3.469270 34 1 0 0.904145 7.946049 5.320585 35 1 0 -2.219753 8.957273 4.136015 36 1 0 -2.757808 7.022086 8.945889 37 1 0 -1.011558 6.825383 10.485909 38 1 0 0.658239 5.825184 11.985883 39 1 0 3.169858 4.940076 8.605232 40 1 0 1.475269 5.924000 7.098110 41 1 0 1.961439 8.705071 2.430498 42 1 0 0.486024 10.953349 -0.909340 43 1 0 -1.558335 11.555698 0.432435 44 1 0 -0.946314 11.045128 4.900988 45 1 0 -0.210036 10.061578 6.177800 46 1 0 -0.494879 6.482322 3.614811 47 1 0 -2.270643 6.503223 3.600057 48 1 0 -1.365156 7.426839 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649054 4.244137 4.790037 0.000000 5 N 5.472002 3.865521 5.515298 2.843758 0.000000 6 N 5.994159 5.175007 6.091538 3.092337 1.352365 7 N 7.660722 5.273664 5.430593 4.464974 2.190564 8 N 2.553176 5.243587 7.421123 2.764199 4.375895 9 N 9.348823 12.642831 13.125505 8.979871 10.105587 10 C 7.269419 5.813423 5.996192 4.048508 2.083813 11 C 6.607093 3.969247 5.092667 3.780765 1.344150 12 C 4.096436 3.020841 5.802583 2.419220 1.447699 13 C 4.035576 2.883963 4.879499 1.404516 2.488618 14 C 2.848939 2.997877 5.891255 2.441350 3.846298 15 C 3.717696 3.808872 5.631691 2.954036 5.045703 16 C 1.733227 4.215247 7.178901 2.944223 4.280179 17 C 1.717994 6.318788 9.539180 4.985102 5.940104 18 C 2.539595 6.326822 8.790381 4.077710 5.343389 19 C 8.191562 11.531745 12.232530 7.950899 9.114486 20 C 3.986055 7.607120 9.481939 4.744403 6.036059 21 C 4.704281 8.679953 10.819754 6.054167 7.005167 22 C 6.078596 9.902153 11.610343 6.934972 7.903658 23 C 6.760584 10.171880 11.195514 6.736743 7.951582 24 C 6.292507 9.279586 9.908830 5.590952 7.112650 25 C 4.975487 7.966985 8.980893 4.462552 6.106328 26 C 5.265283 2.373851 3.622808 2.358889 2.976033 27 C 6.429407 3.622389 2.346931 2.646404 3.596785 28 C 7.599789 4.074760 1.344933 4.030660 4.595970 29 C 7.843678 3.614742 2.351605 4.944328 5.068717 30 C 6.923997 2.342242 3.608237 4.795957 4.646752 31 C 5.600120 1.354588 4.065379 3.685128 3.637645 32 H 8.070165 6.888228 6.621514 4.774691 3.125411 33 H 6.765044 3.342949 4.898879 4.261167 2.133153 34 H 4.126559 4.781640 5.735838 0.974299 3.239659 35 H 2.848936 2.275561 6.230876 3.357494 4.114651 36 H 2.453864 7.229576 10.618044 6.047643 6.865363 37 H 4.432323 8.684133 11.342873 6.555524 7.251591 38 H 6.777275 10.756492 12.649456 7.951787 8.741334 39 H 7.114969 9.724688 9.753407 5.780008 7.444703 40 H 4.914974 7.361361 7.988983 3.627376 5.630716 41 H 6.571631 4.511185 2.587053 2.247872 3.719038 42 H 8.877848 4.500863 2.596601 5.987764 6.030604 43 H 7.363400 2.555109 4.506558 5.765375 5.380161 44 H 4.130603 2.333297 6.146799 3.360591 2.075340 45 H 3.542159 3.868064 6.737268 2.709209 2.045970 46 H 4.208265 4.652159 5.516996 2.616225 5.170355 47 H 3.467218 4.384464 6.609491 3.938572 5.954756 48 H 4.613240 3.474523 4.914457 3.348394 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473949 6.432626 0.000000 9 N 9.129864 11.228786 7.624245 0.000000 10 C 1.320060 1.359438 5.760452 9.918919 0.000000 11 C 2.203382 1.321552 5.650318 11.284596 2.088279 12 C 2.438350 3.602059 3.345580 9.962218 3.475131 13 C 3.300434 4.376153 2.955557 9.967149 4.273122 14 C 4.630647 5.868255 2.474293 10.036518 5.726940 15 C 5.748403 6.878858 3.182262 10.375175 6.761324 16 C 4.757593 6.437135 1.302970 8.885008 6.016464 17 C 6.084695 8.072152 2.305147 7.760261 7.402764 18 C 5.281855 7.385488 1.379650 6.862023 6.589002 19 C 8.207710 10.362450 6.482003 1.159868 9.081827 20 C 5.646644 7.874044 2.463316 5.387436 6.877701 21 C 6.531738 8.782633 3.726330 4.831214 7.724872 22 C 7.239110 9.494571 4.871028 3.508719 8.326628 23 C 7.163022 9.378751 5.079507 2.595292 8.156281 24 C 6.363397 8.530905 4.247541 3.509224 7.354420 25 C 5.554163 7.739597 2.868488 4.831978 6.674743 26 C 3.992555 4.275665 4.420514 11.307944 4.589254 27 C 4.332420 4.331968 5.187296 11.481493 4.664572 28 C 5.394042 4.861296 6.538352 12.795937 5.475176 29 C 6.087893 5.318292 7.208759 13.881077 6.152471 30 C 5.851880 5.268624 6.681891 13.747053 6.095316 31 C 4.872694 4.765875 5.351240 12.525778 5.362385 32 H 2.099312 2.151382 6.394587 9.639570 1.080843 33 H 3.231544 2.148776 6.124216 12.220738 3.147861 34 H 3.267484 5.017132 1.925720 8.129034 4.390578 35 H 5.106453 6.100785 3.316510 10.930665 6.141605 36 H 6.956500 8.969975 3.347933 7.718684 8.263702 37 H 6.897206 9.102170 4.065815 5.634884 8.115450 38 H 8.057597 10.296795 5.827835 3.491399 9.115137 39 H 6.624369 8.679208 4.887650 3.492245 7.493416 40 H 5.166252 7.237083 2.525516 5.645475 6.257385 41 H 4.125378 4.412170 4.937493 10.680420 4.472164 42 H 7.023886 6.024990 8.283460 14.883539 6.960066 43 H 6.650968 5.945709 7.440727 14.656861 6.868695 44 H 3.262784 3.968666 4.036821 10.875001 4.124963 45 H 2.522759 4.196155 2.737590 9.113378 3.756310 46 H 5.645347 6.910571 3.002140 9.651458 6.643472 47 H 6.656420 7.875527 3.486560 10.576428 7.732456 48 H 6.074529 6.861002 4.184775 11.331410 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346210 1.553551 0.000000 14 C 4.760523 2.549243 1.563829 0.000000 15 C 5.839247 3.921321 2.560288 1.535517 0.000000 16 C 5.443122 2.968062 2.521201 1.506484 2.487517 17 C 7.220868 4.774920 4.810179 3.917144 4.683957 18 C 6.668577 4.355297 4.256150 3.668868 4.359650 19 C 10.330619 8.891769 8.888697 8.909282 9.277108 20 C 7.372806 5.318765 5.261090 4.931364 5.495091 21 C 8.341305 6.338621 6.491762 6.137504 6.787092 22 C 9.212220 7.410182 7.553785 7.333969 7.902542 23 C 9.215828 7.603558 7.587473 7.528033 7.942545 24 C 8.348900 6.779898 6.569538 6.589149 6.879262 25 C 7.384688 5.594746 5.322023 5.229788 5.568164 26 C 3.218329 2.512423 1.526216 2.538103 3.003480 27 C 3.606188 3.567813 2.533173 3.629263 3.682304 28 C 4.237663 4.702579 3.806453 4.778949 4.684907 29 C 4.539512 5.064438 4.351046 5.133808 5.126044 30 C 4.231990 4.383443 3.849075 4.427617 4.658704 31 C 3.575040 3.107891 2.562991 3.125094 3.624947 32 H 3.131940 4.461795 5.200862 6.636536 7.615857 33 H 1.080476 2.854825 3.539229 4.812912 5.838329 34 H 4.375807 2.655583 1.924539 2.487723 3.075452 35 H 4.872437 2.749971 2.166468 1.092105 2.154477 36 H 8.144781 5.732907 5.869197 4.953814 5.683874 37 H 8.579320 6.487944 6.781025 6.303461 7.067051 38 H 10.039802 8.262452 8.510142 8.263335 8.882930 39 H 8.602621 7.243159 6.914252 7.064389 7.216328 40 H 6.852414 5.129371 4.619189 4.608381 4.789511 41 H 3.913635 3.807967 2.725464 3.871174 3.833163 42 H 5.362990 6.109021 5.433901 6.185451 6.093887 43 H 4.886581 5.066515 4.698362 5.102196 5.371716 44 H 2.733448 1.090361 2.190364 2.807754 4.226709 45 H 3.308985 1.090311 2.180512 2.762007 4.198771 46 H 6.023834 4.220621 2.781882 2.169543 1.092037 47 H 6.795302 4.715334 3.510895 2.171499 1.092344 48 H 5.800457 4.242357 2.824887 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613636 5.702159 0.000000 20 C 3.596575 2.537505 1.474672 4.227568 0.000000 21 C 4.716926 3.034762 2.503543 3.719573 1.400258 22 C 5.972911 4.411619 3.775457 2.453547 2.420883 23 C 6.316427 5.202697 4.266743 1.435424 2.792144 24 C 5.538500 4.939357 3.764803 2.453766 2.421023 25 C 4.155893 3.756639 2.486857 3.720073 1.399873 26 C 3.866642 6.243128 5.748520 10.258703 6.749527 27 C 4.882183 7.240852 6.554879 10.498117 7.363957 28 C 6.137852 8.534727 7.908916 11.833938 8.745470 29 C 6.585747 8.991439 8.551315 12.879547 9.539207 30 C 5.874216 8.214210 7.955360 12.693976 9.079913 31 C 4.527827 6.848392 6.598257 11.451283 7.747346 32 H 6.812710 8.022354 7.120156 8.897739 7.200340 33 H 5.697675 7.608877 7.193523 11.235539 8.050057 34 H 2.452591 4.194867 3.175114 7.071895 3.772048 35 H 2.120056 4.267353 4.329134 9.790003 5.699093 36 H 3.489689 1.079781 2.208798 6.611414 2.940088 37 H 4.822885 2.753560 2.729235 4.584730 2.161153 38 H 6.859491 5.077096 4.648593 2.675416 3.403667 39 H 6.179940 5.875687 4.633378 2.675758 3.403988 40 H 3.778716 4.023041 2.686532 4.593558 2.150957 41 H 4.904082 7.143391 6.283375 9.740144 6.905385 42 H 7.650928 10.059243 9.629151 13.898184 10.611099 43 H 6.517836 8.773339 8.654936 13.585784 9.854567 44 H 3.356163 5.095543 4.951161 9.787915 6.059448 45 H 2.579624 3.931024 3.509177 8.029967 4.423482 46 H 2.771808 4.805721 4.202334 8.590465 5.102804 47 H 2.697409 4.501033 4.416711 9.468532 5.611709 48 H 3.440360 5.716465 5.412470 10.249636 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789275 2.426749 1.399154 0.000000 25 C 2.414421 2.789180 2.407555 1.386117 0.000000 26 C 8.005833 9.042380 8.997991 7.904698 6.702547 27 C 8.678803 9.581036 9.337508 8.131710 7.056579 28 C 10.062001 10.964329 10.698002 9.472050 8.421341 29 C 10.818290 11.820307 11.680842 10.510342 9.378130 30 C 10.293818 11.396389 11.419519 10.343121 9.121270 31 C 8.937345 10.064360 10.147687 9.121933 7.867669 32 H 7.958723 8.392476 8.116709 7.367753 6.879338 33 H 9.047088 10.005576 10.068129 9.183551 8.136015 34 H 5.091481 5.978191 5.818178 4.709129 3.526666 35 H 6.793391 8.061473 8.385694 7.534678 6.162441 36 H 2.942647 4.262000 5.272417 5.281548 4.281339 37 H 1.084394 2.133393 3.385683 3.873434 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873015 39 H 3.873249 3.408642 2.157054 1.083982 2.147629 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238911 9.026214 8.650752 7.392213 6.418925 42 H 11.896286 12.887155 12.719678 11.529529 10.419247 43 H 11.021483 12.176227 12.282705 11.252634 9.998041 44 H 6.996757 8.149115 8.469475 7.717608 6.493443 45 H 5.341780 6.429199 6.724715 6.024384 4.851678 46 H 6.461545 7.448707 7.319081 6.159432 4.927944 47 H 6.817032 7.974632 8.117529 7.145066 5.828682 48 H 7.844089 8.946230 8.938047 7.824661 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378959 2.720484 2.394076 1.384314 32 H 5.559272 5.492118 6.269295 7.036589 7.090157 33 H 3.050267 3.544631 3.919412 3.900444 3.445958 34 H 3.196752 3.609168 4.993501 5.876991 5.634912 35 H 2.758510 4.040214 4.998746 5.055824 4.099582 36 H 7.296782 8.316049 9.604895 10.031247 9.209544 37 H 8.304558 9.118246 10.487077 11.128998 10.480195 38 H 10.013703 10.597175 11.981353 12.807206 12.337569 39 H 8.131727 8.174294 9.461565 10.592651 10.567058 40 H 5.898143 6.137379 7.480399 8.486072 8.320225 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752840 3.993135 4.928728 4.988018 4.059297 45 H 3.461362 4.469106 5.690039 6.121690 5.431061 46 H 3.332396 3.678415 4.770587 5.476001 5.248155 47 H 4.010129 4.742976 5.666649 5.989808 5.425330 48 H 2.668727 3.205900 3.956612 4.270779 3.875387 31 32 33 34 35 31 C 0.000000 32 H 6.399161 0.000000 33 H 2.983707 4.162756 0.000000 34 H 4.434740 5.026411 4.940770 0.000000 35 H 2.823937 7.125606 4.717506 3.490633 0.000000 36 H 7.846066 8.836522 8.537614 5.235116 5.212422 37 H 9.101546 8.416452 9.218566 5.621956 6.806310 38 H 10.990895 9.138992 10.837222 6.998910 8.928228 39 H 9.422355 7.415609 9.463904 4.995821 8.072154 40 H 7.124649 6.526277 7.563975 2.752174 5.623872 41 H 3.367026 5.154317 4.127906 3.169635 4.522694 42 H 3.386795 7.794912 4.662435 6.930415 6.063097 43 H 2.135611 7.882666 3.961399 6.556477 4.572285 44 H 2.821870 5.161064 2.695796 3.633807 2.562415 45 H 4.113929 4.605654 3.796530 2.540016 3.070397 46 H 4.258866 7.390184 6.180660 2.647533 3.061409 47 H 4.432536 8.586681 6.758131 3.888605 2.512410 48 H 3.076585 7.833230 5.640892 3.742596 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726893 2.457344 0.000000 39 H 6.291902 4.957375 4.303539 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219127 8.789857 10.064664 7.332312 5.455027 42 H 11.095171 12.212066 13.878563 11.571063 9.507482 43 H 9.719633 11.124172 13.085647 11.528958 9.238507 44 H 5.985616 7.000132 8.945286 8.242327 6.075966 45 H 4.836525 5.447495 7.241185 6.598930 4.561445 46 H 5.816578 6.899032 8.475633 6.380683 4.040616 47 H 5.393002 7.007428 8.908432 7.556074 5.157881 48 H 6.714284 8.125813 9.936720 8.085675 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475960 5.984976 4.539077 0.000000 45 H 4.538467 7.176860 6.087654 1.771927 0.000000 46 H 3.518055 6.435852 6.082565 4.762063 4.411476 47 H 4.911876 6.909233 6.005724 4.906646 4.853118 48 H 3.563951 5.171989 4.573539 4.424024 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774655 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): 0.2318999 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728939388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304375053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000006 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3648 3469. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2596 485. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000383 0.000002075 0.000001410 2 9 0.000000796 0.000001994 0.000001106 3 9 -0.000001391 -0.000000661 -0.000000660 4 8 -0.000000452 -0.000000120 -0.000000711 5 7 0.000001624 -0.000000178 -0.000000089 6 7 0.000001711 -0.000001085 -0.000000406 7 7 0.000001920 -0.000000864 -0.000000385 8 7 0.000000228 0.000000612 0.000000017 9 7 0.000000127 -0.000003332 -0.000001749 10 6 0.000002123 -0.000001883 -0.000000684 11 6 0.000002156 -0.000000893 0.000000387 12 6 0.000001004 0.000000495 0.000000192 13 6 -0.000000346 0.000000683 0.000000312 14 6 -0.000000773 0.000000836 0.000000759 15 6 -0.000001485 0.000001147 0.000000553 16 6 -0.000000649 0.000001030 0.000000660 17 6 -0.000000247 0.000001482 0.000000683 18 6 -0.000000126 0.000000108 0.000000548 19 6 -0.000000486 -0.000002144 -0.000001583 20 6 -0.000000183 -0.000000535 -0.000000162 21 6 0.000000430 -0.000000324 0.000000143 22 6 0.000000397 -0.000000994 -0.000000660 23 6 0.000000419 -0.000001971 -0.000001870 24 6 -0.000000362 -0.000001851 -0.000000714 25 6 -0.000000646 -0.000000882 -0.000000799 26 6 -0.000000039 0.000000568 0.000000193 27 6 -0.000000843 0.000000023 -0.000000234 28 6 -0.000001093 -0.000000019 -0.000000158 29 6 -0.000000936 0.000000610 0.000000419 30 6 -0.000000467 0.000001528 0.000000925 31 6 -0.000000725 0.000001149 0.000000885 32 1 0.000002280 -0.000002599 -0.000001163 33 1 0.000001684 -0.000000123 0.000000358 34 1 -0.000000239 -0.000000688 0.000000021 35 1 -0.000000122 0.000001697 0.000001023 36 1 0.000000349 0.000001580 0.000000953 37 1 0.000001156 0.000000041 0.000000239 38 1 0.000000848 -0.000001015 -0.000000441 39 1 -0.000001122 -0.000002168 -0.000001620 40 1 -0.000001061 -0.000000904 -0.000000898 41 1 -0.000001168 -0.000000608 -0.000000686 42 1 -0.000000952 0.000000835 0.000000116 43 1 0.000000016 0.000001871 0.000001177 44 1 0.000001371 0.000000951 0.000000709 45 1 0.000001176 0.000000187 0.000000674 46 1 -0.000002147 0.000000755 -0.000000021 47 1 -0.000002130 0.000001929 0.000000788 48 1 -0.000002009 0.000001658 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000553 RMS 0.000000149 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 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= -8.19D-11 DEPred=-1.82D-11 R= 4.49D+00 Trust test= 4.49D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00256 0.00421 0.00568 0.00806 Eigenvalues --- 0.00911 0.01160 0.01262 0.01456 0.01597 Eigenvalues --- 0.01686 0.01755 0.01810 0.01860 0.01966 Eigenvalues --- 0.02026 0.02099 0.02137 0.02153 0.02189 Eigenvalues --- 0.02238 0.02293 0.02354 0.02451 0.02542 Eigenvalues --- 0.02709 0.02758 0.02940 0.03055 0.03312 Eigenvalues --- 0.03414 0.03821 0.03982 0.04385 0.04785 Eigenvalues --- 0.05141 0.05347 0.05469 0.05546 0.05809 Eigenvalues --- 0.06077 0.06304 0.07094 0.07531 0.07885 Eigenvalues --- 0.08181 0.08454 0.08981 0.09948 0.11097 Eigenvalues --- 0.11411 0.11888 0.12727 0.12790 0.13327 Eigenvalues --- 0.13669 0.14063 0.14484 0.14874 0.15213 Eigenvalues --- 0.15322 0.15644 0.15888 0.16015 0.16575 Eigenvalues --- 0.17324 0.17840 0.18701 0.19644 0.20010 Eigenvalues --- 0.20281 0.20696 0.20937 0.21439 0.21638 Eigenvalues --- 0.21936 0.22188 0.22521 0.22732 0.23587 Eigenvalues --- 0.23763 0.24525 0.25909 0.26349 0.27050 Eigenvalues --- 0.27722 0.27995 0.28696 0.29135 0.30904 Eigenvalues --- 0.31184 0.32520 0.33076 0.33438 0.33604 Eigenvalues --- 0.33835 0.34276 0.34654 0.34798 0.34894 Eigenvalues --- 0.35123 0.35274 0.35460 0.35549 0.35655 Eigenvalues --- 0.35792 0.36075 0.36595 0.36657 0.36783 Eigenvalues --- 0.37153 0.38027 0.38902 0.39808 0.40864 Eigenvalues --- 0.41171 0.41964 0.42719 0.43145 0.43818 Eigenvalues --- 0.44265 0.45606 0.45900 0.46742 0.47346 Eigenvalues --- 0.47832 0.48363 0.48983 0.49778 0.50643 Eigenvalues --- 0.51176 0.51678 0.52860 0.53478 0.58774 Eigenvalues --- 0.60595 0.64299 1.24878 Eigenvalue 1 is 2.73D-08 Eigenvector: D5 D7 D6 D55 D56 1 0.30941 0.26857 0.21599 -0.17721 -0.16383 D15 D58 D54 D85 D30 1 -0.16346 -0.15965 -0.15947 0.15175 -0.15076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-1.38057201D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10173 0.21189 0.07437 0.57891 0.03311 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.198903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927848 6.677459 2 9 0 -2.006634 10.812453 2.835597 3 9 0 2.412501 9.468878 0.000280 4 8 0 1.072988 8.393397 4.471687 5 7 0 1.117139 11.170051 5.084231 6 7 0 2.152177 10.906938 5.913904 7 7 0 2.698851 12.551821 4.461760 8 7 0 -0.511451 7.358174 6.486302 9 7 0 3.789866 4.281576 11.978324 10 6 0 3.071493 11.760084 5.502127 11 6 0 1.463207 12.146020 4.227224 12 6 0 -0.104861 10.396228 5.145460 13 6 0 -0.064431 9.169053 4.193657 14 6 0 -1.365223 8.319595 4.372331 15 6 0 -1.373927 7.104416 3.433674 16 6 0 -1.499469 7.859425 5.800517 17 6 0 -2.209286 7.235687 8.040670 18 6 0 -0.890995 7.007045 7.765400 19 6 0 2.997845 4.743936 11.268241 20 6 0 0.109625 6.428805 8.681401 21 6 0 -0.108410 6.398259 10.064242 22 6 0 0.832822 5.843355 10.916330 23 6 0 2.017468 5.315886 10.389504 24 6 0 2.251196 5.348623 9.010400 25 6 0 1.300494 5.902357 8.167271 26 6 0 0.062702 9.652300 2.751559 27 6 0 1.188243 9.325193 1.997435 28 6 0 1.313647 9.799296 0.701841 29 6 0 0.353461 10.599915 0.105920 30 6 0 -0.775097 10.932393 0.846873 31 6 0 -0.898901 10.457698 2.141347 32 1 0 4.042806 11.817527 5.972734 33 1 0 0.793198 12.525522 3.469271 34 1 0 0.904148 7.946050 5.320588 35 1 0 -2.219751 8.957270 4.136014 36 1 0 -2.757813 7.022093 8.945890 37 1 0 -1.011556 6.825378 10.485914 38 1 0 0.658246 5.825185 11.985884 39 1 0 3.169855 4.940071 8.605227 40 1 0 1.475262 5.923994 7.098109 41 1 0 1.961438 8.705066 2.430501 42 1 0 0.486031 10.953349 -0.909338 43 1 0 -1.558327 11.555703 0.432436 44 1 0 -0.946317 11.045129 4.900984 45 1 0 -0.210040 10.061583 6.177801 46 1 0 -0.494878 6.482319 3.614810 47 1 0 -2.270642 6.503222 3.600057 48 1 0 -1.365155 7.426840 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649053 4.244137 4.790035 0.000000 5 N 5.471998 3.865513 5.515298 2.843760 0.000000 6 N 5.994157 5.174999 6.091530 3.092334 1.352365 7 N 7.660718 5.273652 5.430593 4.464977 2.190564 8 N 2.553176 5.243592 7.421122 2.764201 4.375902 9 N 9.348825 12.642834 13.125502 8.979872 10.105597 10 C 7.269417 5.813412 5.996184 4.048507 2.083813 11 C 6.607087 3.969235 5.092672 3.780768 1.344150 12 C 4.096431 3.020836 5.802583 2.419222 1.447700 13 C 4.035573 2.883963 4.879498 1.404517 2.488618 14 C 2.848937 2.997882 5.891254 2.441351 3.846300 15 C 3.717698 3.808878 5.631689 2.954038 5.045705 16 C 1.733227 4.215251 7.178900 2.944223 4.280181 17 C 1.717993 6.318790 9.539179 4.985103 5.940105 18 C 2.539595 6.326827 8.790381 4.077713 5.343397 19 C 8.191564 11.531747 12.232524 7.950898 9.114494 20 C 3.986055 7.607125 9.481938 4.744405 6.036069 21 C 4.704284 8.679958 10.819752 6.054168 7.005176 22 C 6.078599 9.902156 11.610338 6.934970 7.903664 23 C 6.760586 10.171881 11.195507 6.736741 7.951589 24 C 6.292508 9.279587 9.908823 5.590951 7.112659 25 C 4.975487 7.966987 8.980890 4.462553 6.106337 26 C 5.265281 2.373851 3.622808 2.358889 2.976031 27 C 6.429404 3.622389 2.346930 2.646403 3.596785 28 C 7.599787 4.074760 1.344933 4.030659 4.595968 29 C 7.843677 3.614742 2.351606 4.944326 5.068712 30 C 6.923996 2.342241 3.608237 4.795957 4.646745 31 C 5.600118 1.354588 4.065380 3.685128 3.637640 32 H 8.070164 6.888217 6.621499 4.774686 3.125411 33 H 6.765035 3.342934 4.898889 4.261171 2.133151 34 H 4.126559 4.781643 5.735836 0.974300 3.239663 35 H 2.848934 2.275567 6.230875 3.357493 4.114650 36 H 2.453863 7.229576 10.618043 6.047644 6.865363 37 H 4.432328 8.684140 11.342873 6.555527 7.251600 38 H 6.777278 10.756494 12.649451 7.951784 8.741338 39 H 7.114968 9.724687 9.753399 5.780005 7.444710 40 H 4.914971 7.361361 7.988979 3.627377 5.630726 41 H 6.571627 4.511184 2.587052 2.247871 3.719043 42 H 8.877847 4.500863 2.596602 5.987762 6.030599 43 H 7.363401 2.555109 4.506558 5.765375 5.380152 44 H 4.130599 2.333288 6.146798 3.360591 2.075339 45 H 3.542153 3.868059 6.737269 2.709212 2.045972 46 H 4.208269 4.652165 5.516993 2.616230 5.170360 47 H 3.467222 4.384469 6.609489 3.938574 5.954757 48 H 4.613240 3.474526 4.914455 3.348396 5.237530 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473956 6.432634 0.000000 9 N 9.129877 11.228803 7.624244 0.000000 10 C 1.320060 1.359438 5.760460 9.918935 0.000000 11 C 2.203382 1.321552 5.650325 11.284608 2.088278 12 C 2.438351 3.602059 3.345586 9.962225 3.475131 13 C 3.300431 4.376154 2.955559 9.967150 4.273120 14 C 4.630648 5.868256 2.474294 10.036518 5.726940 15 C 5.748403 6.878859 3.182263 10.375174 6.761324 16 C 4.757596 6.437138 1.302970 8.885008 6.016466 17 C 6.084701 8.072155 2.305148 7.760265 7.402769 18 C 5.281866 7.385497 1.379651 6.862024 6.589013 19 C 8.207721 10.362463 6.482001 1.159868 9.081840 20 C 5.646657 7.874058 2.463315 5.387437 6.877716 21 C 6.531750 8.782645 3.726330 4.831213 7.724885 22 C 7.239119 9.494580 4.871026 3.508717 8.326639 23 C 7.163031 9.378763 5.079504 2.595292 8.156293 24 C 6.363408 8.530919 4.247539 3.509227 7.354434 25 C 5.554175 7.739611 2.868485 4.831980 6.674758 26 C 3.992549 4.275662 4.420517 11.307946 4.589248 27 C 4.332414 4.331969 5.187297 11.481492 4.664567 28 C 5.394034 4.861293 6.538352 12.795936 5.475167 29 C 6.087883 5.318283 7.208761 13.881076 6.152458 30 C 5.851870 5.268612 6.681894 13.747053 6.095303 31 C 4.872687 4.765866 5.351243 12.525779 5.362376 32 H 2.099312 2.151382 6.394595 9.639588 1.080842 33 H 3.231543 2.148777 6.124220 12.220748 3.147861 34 H 3.267486 5.017138 1.925723 8.129034 4.390580 35 H 5.106452 6.100783 3.316511 10.930665 6.141603 36 H 6.956505 8.969977 3.347934 7.718691 8.263707 37 H 6.897218 9.102181 4.065817 5.634881 8.115463 38 H 8.057604 10.296802 5.827834 3.491395 9.115146 39 H 6.624379 8.679222 4.887646 3.492251 7.493429 40 H 5.166265 7.237098 2.525512 5.645479 6.257400 41 H 4.125375 4.412178 4.937492 10.680419 4.472163 42 H 7.023875 6.024979 8.283461 14.883538 6.960051 43 H 6.650957 5.945693 7.440732 14.656863 6.868680 44 H 3.262786 3.968663 4.036828 10.875010 4.124964 45 H 2.522764 4.196157 2.737598 9.113386 3.756314 46 H 5.645351 6.910577 3.002143 9.651459 6.643475 47 H 6.656421 7.875528 3.486561 10.576428 7.732456 48 H 6.074526 6.861000 4.184776 11.331411 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839248 3.921323 2.560290 1.535517 0.000000 16 C 5.443123 2.968064 2.521202 1.506484 2.487518 17 C 7.220868 4.774920 4.810178 3.917143 4.683959 18 C 6.668584 4.355302 4.256152 3.668869 4.359651 19 C 10.330628 8.891774 8.888697 8.909280 9.277106 20 C 7.372816 5.318772 5.261093 4.931364 5.495090 21 C 8.341314 6.338627 6.491764 6.137505 6.787093 22 C 9.212226 7.410185 7.553784 7.333968 7.902541 23 C 9.215836 7.603563 7.587472 7.528031 7.942542 24 C 8.348910 6.779903 6.569538 6.589146 6.879259 25 C 7.384698 5.594752 5.322023 5.229786 5.568161 26 C 3.218328 2.512422 1.526217 2.538104 3.003481 27 C 3.606193 3.567814 2.533173 3.629262 3.682302 28 C 4.237665 4.702578 3.806453 4.778949 4.684906 29 C 4.539507 5.064436 4.351045 5.133809 5.126045 30 C 4.231982 4.383439 3.849075 4.427620 4.658707 31 C 3.575034 3.107888 2.562991 3.125097 3.624950 32 H 3.131939 4.461795 5.200858 6.636535 7.615855 33 H 1.080476 2.854823 3.539230 4.812912 5.838330 34 H 4.375813 2.655588 1.924541 2.487725 3.075455 35 H 4.872435 2.749971 2.166467 1.092105 2.154476 36 H 8.144779 5.732906 5.869195 4.953812 5.683875 37 H 8.579328 6.487951 6.781028 6.303464 7.067054 38 H 10.039806 8.262455 8.510141 8.263334 8.882930 39 H 8.602630 7.243163 6.914249 7.064384 7.216322 40 H 6.852425 5.129377 4.619188 4.608375 4.789505 41 H 3.913644 3.807969 2.725464 3.871171 3.833158 42 H 5.362985 6.109019 5.433901 6.185452 6.093889 43 H 4.886569 5.066511 4.698362 5.102201 5.371721 44 H 2.733444 1.090362 2.190364 2.807756 4.226709 45 H 3.308985 1.090311 2.180513 2.762009 4.198774 46 H 6.023840 4.220627 2.781886 2.169544 1.092036 47 H 6.795303 4.715334 3.510895 2.171498 1.092344 48 H 5.800456 4.242356 2.824887 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420883 23 C 6.316426 5.202702 4.266744 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720075 1.399873 26 C 3.866642 6.243127 5.748523 10.258702 6.749529 27 C 4.882182 7.240851 6.554880 10.498115 7.363958 28 C 6.137851 8.534727 7.908918 11.833934 8.745471 29 C 6.585748 8.991438 8.551317 12.879545 9.539208 30 C 5.874218 8.214210 7.955363 12.693975 9.079916 31 C 4.527829 6.848392 6.598261 11.451284 7.747349 32 H 6.812712 8.022361 7.120167 8.897754 7.200355 33 H 5.697674 7.608873 7.193526 11.235546 8.050064 34 H 2.452593 4.194870 3.175118 7.071893 3.772050 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611423 2.940092 37 H 4.822888 2.753566 2.729236 4.584729 2.161153 38 H 6.859491 5.077101 4.648593 2.675413 3.403667 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778711 4.023040 2.686531 4.593561 2.150956 41 H 4.904080 7.143389 6.283375 9.740141 6.905384 42 H 7.650930 10.059243 9.629153 13.898181 10.611100 43 H 6.517839 8.773341 8.654940 13.585784 9.854571 44 H 3.356166 5.095544 4.951168 9.787922 6.059457 45 H 2.579626 3.931024 3.509184 8.029974 4.423491 46 H 2.771811 4.805725 4.202337 8.590465 5.102806 47 H 2.697410 4.501035 4.416712 9.468532 5.611708 48 H 3.440360 5.716465 5.412471 10.249635 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005835 9.042380 8.997989 7.904697 6.702547 27 C 8.678803 9.581033 9.337504 8.131706 7.056577 28 C 10.062001 10.964326 10.697998 9.472045 8.421339 29 C 10.818291 11.820305 11.680839 10.510339 9.378129 30 C 10.293821 11.396389 11.419518 10.343119 9.121270 31 C 8.937348 10.064360 10.147686 9.121932 7.867670 32 H 7.958738 8.392489 8.116723 7.367768 6.879354 33 H 9.047094 10.005579 10.068134 9.183559 8.136023 34 H 5.091482 5.978188 5.818174 4.709126 3.526666 35 H 6.793393 8.061473 8.385693 7.534675 6.162438 36 H 2.942654 4.262009 5.272426 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157053 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238910 9.026209 8.650747 7.392208 6.418922 42 H 11.896287 12.887153 12.719674 11.529525 10.419246 43 H 11.021487 12.176229 12.282705 11.252634 9.998042 44 H 6.996766 8.149122 8.469481 7.717614 6.493450 45 H 5.341788 6.429204 6.724722 6.024391 4.851687 46 H 6.461547 7.448708 7.319080 6.159429 4.927942 47 H 6.817034 7.974632 8.117528 7.145063 5.828679 48 H 7.844090 8.946229 8.938045 7.824658 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559263 5.492108 6.269280 7.036572 7.090141 33 H 3.050269 3.544640 3.919419 3.900444 3.445951 34 H 3.196754 3.609168 4.993499 5.876991 5.634913 35 H 2.758509 4.040212 4.998745 5.055825 4.099584 36 H 7.296781 8.316047 9.604893 10.031246 9.209543 37 H 8.304562 9.118248 10.487079 11.129001 10.480200 38 H 10.013702 10.597172 11.981349 12.807204 12.337569 39 H 8.131724 8.174288 9.461558 10.592645 10.567054 40 H 5.898143 6.137377 7.480396 8.486070 8.320224 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993134 4.928725 4.988013 4.059291 45 H 3.461363 4.469108 5.690040 6.121689 5.431058 46 H 3.332398 3.678414 4.770586 5.476001 5.248158 47 H 4.010130 4.742975 5.666647 5.989809 5.425333 48 H 2.668726 3.205897 3.956611 4.270779 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399150 0.000000 33 H 2.983702 4.162756 0.000000 34 H 4.434742 5.026411 4.940775 0.000000 35 H 2.823938 7.125604 4.717503 3.490635 0.000000 36 H 7.846065 8.836530 8.537609 5.235118 5.212420 37 H 9.101551 8.416467 9.218571 5.621958 6.806314 38 H 10.990895 9.139003 10.837224 6.998907 8.928229 39 H 9.422352 7.415623 9.463911 4.995817 8.072150 40 H 7.124648 6.526291 7.563984 2.752173 5.623868 41 H 3.367027 5.154311 4.127919 3.169633 4.522690 42 H 3.386795 7.794893 4.662434 6.930414 6.063098 43 H 2.135611 7.882648 3.961387 6.556479 4.572289 44 H 2.821864 5.161065 2.695789 3.633811 2.562414 45 H 4.113927 4.605659 3.796527 2.540022 3.070397 46 H 4.258870 7.390184 6.180666 2.647538 3.061409 47 H 4.432538 8.586680 6.758130 3.888608 2.512408 48 H 3.076585 7.833224 5.640891 3.742598 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726902 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747529 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789858 10.064659 7.332305 5.455024 42 H 11.095170 12.212070 13.878561 11.571056 9.507480 43 H 9.719634 11.124178 13.085648 11.528954 9.238506 44 H 5.985616 7.000142 8.945292 8.242331 6.075971 45 H 4.836524 5.447503 7.241189 6.598937 4.561453 46 H 5.816583 6.899037 8.475635 6.380678 4.040612 47 H 5.393003 7.007432 8.908434 7.556069 5.157875 48 H 6.714284 8.125816 9.936720 8.085670 5.700158 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475960 5.984971 4.539071 0.000000 45 H 4.538471 7.176858 6.087651 1.771928 0.000000 46 H 3.518051 6.435853 6.082570 4.762066 4.411483 47 H 4.911872 6.909234 6.005729 4.906646 4.853121 48 H 3.563947 5.171990 4.573543 4.424020 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727064579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302500230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000002 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3660 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001930 0.000001190 2 9 0.000000385 0.000001828 0.000001249 3 9 -0.000001617 -0.000000552 -0.000000668 4 8 -0.000000495 -0.000000312 -0.000000325 5 7 0.000001546 -0.000000448 0.000000022 6 7 0.000001645 -0.000001196 -0.000000438 7 7 0.000002104 -0.000001374 -0.000000408 8 7 -0.000000352 0.000000521 0.000000200 9 7 -0.000000011 -0.000003104 -0.000001937 10 6 0.000002048 -0.000001720 -0.000000657 11 6 0.000001868 -0.000000648 0.000000146 12 6 0.000001079 0.000000433 0.000000310 13 6 -0.000000161 0.000000405 0.000000331 14 6 -0.000000488 0.000001315 0.000000622 15 6 -0.000001737 0.000001392 0.000000475 16 6 -0.000000292 0.000001082 0.000000610 17 6 0.000000202 0.000001218 0.000000981 18 6 0.000000066 0.000000342 0.000000261 19 6 -0.000000109 -0.000002520 -0.000001623 20 6 -0.000000041 -0.000000294 -0.000000128 21 6 0.000000464 -0.000000276 -0.000000190 22 6 0.000000421 -0.000001115 -0.000000558 23 6 -0.000000091 -0.000001712 -0.000001091 24 6 -0.000000562 -0.000001665 -0.000001272 25 6 -0.000000650 -0.000000992 -0.000000773 26 6 -0.000000260 0.000000404 0.000000350 27 6 -0.000000853 -0.000000060 -0.000000196 28 6 -0.000001026 0.000000076 -0.000000295 29 6 -0.000000812 0.000000662 0.000000226 30 6 -0.000000352 0.000001380 0.000000802 31 6 -0.000000131 0.000001340 0.000000762 32 1 0.000002323 -0.000002424 -0.000001003 33 1 0.000001741 0.000000009 0.000000358 34 1 -0.000000418 -0.000000330 -0.000000408 35 1 -0.000000294 0.000001765 0.000001091 36 1 0.000000452 0.000001490 0.000001055 37 1 0.000000946 0.000000167 0.000000294 38 1 0.000000869 -0.000001129 -0.000000454 39 1 -0.000000991 -0.000002275 -0.000001649 40 1 -0.000000970 -0.000000938 -0.000000798 41 1 -0.000001104 -0.000000601 -0.000000619 42 1 -0.000001004 0.000000779 0.000000274 43 1 -0.000000107 0.000001884 0.000001168 44 1 0.000001452 0.000000853 0.000000911 45 1 0.000001260 0.000000244 0.000000469 46 1 -0.000002014 0.000000777 0.000000050 47 1 -0.000002041 0.000001911 0.000000774 48 1 -0.000001930 0.000001477 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000102 RMS 0.000000034 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 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 2.46D-11 DEPred=-2.20D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00022 0.00467 0.00563 0.00614 Eigenvalues --- 0.00767 0.01050 0.01104 0.01325 0.01424 Eigenvalues --- 0.01572 0.01660 0.01733 0.01831 0.01873 Eigenvalues --- 0.01940 0.01958 0.02022 0.02123 0.02162 Eigenvalues --- 0.02202 0.02222 0.02311 0.02343 0.02373 Eigenvalues --- 0.02552 0.02689 0.02738 0.02976 0.03155 Eigenvalues --- 0.03234 0.03875 0.04161 0.04417 0.04717 Eigenvalues --- 0.04826 0.05142 0.05339 0.05461 0.05540 Eigenvalues --- 0.05716 0.06373 0.06717 0.07057 0.07803 Eigenvalues --- 0.08120 0.08346 0.08495 0.09926 0.11043 Eigenvalues --- 0.11659 0.11948 0.12084 0.12663 0.13073 Eigenvalues --- 0.13494 0.13806 0.14374 0.14723 0.15037 Eigenvalues --- 0.15465 0.15586 0.15873 0.15983 0.16468 Eigenvalues --- 0.16664 0.16997 0.17414 0.18777 0.19181 Eigenvalues --- 0.19492 0.20382 0.20572 0.20997 0.21119 Eigenvalues --- 0.21812 0.22194 0.22657 0.22739 0.23077 Eigenvalues --- 0.23631 0.24103 0.24930 0.26163 0.26563 Eigenvalues --- 0.27190 0.28259 0.28546 0.28814 0.29238 Eigenvalues --- 0.30439 0.31154 0.32252 0.32481 0.32690 Eigenvalues --- 0.33393 0.33445 0.34061 0.34219 0.34491 Eigenvalues --- 0.34780 0.34922 0.35253 0.35435 0.35479 Eigenvalues --- 0.35494 0.35680 0.35917 0.36113 0.36496 Eigenvalues --- 0.36633 0.37491 0.37813 0.38149 0.39969 Eigenvalues --- 0.41063 0.41168 0.42032 0.42525 0.42864 Eigenvalues --- 0.43792 0.44485 0.45074 0.45229 0.45566 Eigenvalues --- 0.46756 0.47503 0.47737 0.48673 0.49623 Eigenvalues --- 0.50347 0.51237 0.51546 0.52795 0.59054 Eigenvalues --- 0.59898 0.62433 1.25196 Eigenvalue 1 is 1.64D-11 Eigenvector: D57 D54 D60 D58 D55 1 -0.30536 -0.30020 -0.29452 -0.29100 -0.28584 D61 D59 D56 D62 D76 1 -0.28016 -0.26836 -0.26319 -0.25752 0.13506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-7.38708394D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.93484 0.16206 0.11237 0.10584 -0.31511 Iteration 1 RMS(Cart)= 0.00008700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 -0.00001 -0.00001 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24653 R3 2.55980 0.00000 0.00000 -0.00001 -0.00001 2.55979 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00003 0.00002 1.84118 R7 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49737 0.00000 0.00000 -0.00001 -0.00001 2.49736 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95521 0.00000 0.00000 -0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00001 0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78839 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00001 0.00001 2.00892 A10 2.12278 0.00000 0.00000 -0.00002 -0.00002 2.12276 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 -0.00001 -0.00001 1.86034 A18 1.93137 0.00000 0.00000 -0.00001 -0.00001 1.93136 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89706 A21 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86967 A24 1.91498 0.00000 0.00000 0.00002 0.00002 1.91500 A25 1.90811 0.00000 0.00000 -0.00002 -0.00002 1.90809 A26 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94416 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88995 A33 1.92289 0.00000 0.00000 -0.00001 -0.00001 1.92288 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89865 0.00000 0.00000 0.00001 0.00001 1.89866 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00001 0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 -0.00001 -0.00001 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 -0.00001 -0.00001 2.10969 A44 2.24732 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00001 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09850 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 A76 2.10260 0.00000 0.00000 -0.00001 -0.00001 2.10259 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00001 0.00001 2.08376 A82 2.05171 0.00000 0.00000 0.00001 0.00001 2.05171 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14150 A85 3.14186 0.00000 0.00000 0.00002 0.00002 3.14188 D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D2 3.12760 0.00000 0.00000 0.00002 0.00002 3.12761 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11312 0.00000 0.00000 -0.00001 -0.00001 -3.11313 D5 1.26510 0.00000 0.00000 0.00002 0.00002 1.26512 D6 -0.84828 0.00000 0.00000 -0.00001 -0.00001 -0.84829 D7 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 -0.00003 -0.00003 0.00503 D9 3.08671 0.00000 0.00000 -0.00001 -0.00001 3.08670 D10 -0.00605 0.00000 0.00000 0.00002 0.00002 -0.00604 D11 -3.14007 0.00000 0.00000 -0.00001 -0.00001 -3.14007 D12 -3.08136 0.00000 0.00000 -0.00001 -0.00001 -3.08136 D13 0.06782 0.00000 0.00000 -0.00003 -0.00003 0.06779 D14 -1.58221 0.00000 0.00000 -0.00002 -0.00002 -1.58224 D15 2.55936 0.00000 0.00000 -0.00002 -0.00002 2.55934 D16 0.51569 0.00000 0.00000 -0.00001 -0.00001 0.51568 D17 1.48646 0.00000 0.00000 0.00000 0.00000 1.48646 D18 -0.65515 0.00000 0.00000 0.00001 0.00000 -0.65515 D19 -2.69883 0.00000 0.00000 0.00002 0.00002 -2.69881 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13199 0.00000 0.00000 -0.00002 -0.00003 3.13197 D22 -0.00084 0.00000 0.00000 -0.00002 -0.00002 -0.00086 D23 -3.13532 0.00000 0.00000 0.00003 0.00004 -3.13528 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.13775 0.00000 0.00000 0.00002 0.00002 3.13778 D26 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D27 -3.13582 0.00000 0.00000 -0.00002 -0.00002 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 0.00003 0.00002 -3.13626 D30 0.95312 0.00000 0.00000 -0.00006 -0.00006 0.95306 D31 3.07522 0.00000 0.00000 -0.00003 -0.00004 3.07518 D32 -1.09165 0.00000 0.00000 -0.00004 -0.00004 -1.09169 D33 3.07714 0.00000 0.00000 -0.00006 -0.00006 3.07708 D34 -1.08395 0.00000 0.00000 -0.00003 -0.00004 -1.08398 D35 1.03237 0.00000 0.00000 -0.00004 -0.00004 1.03233 D36 -1.11090 0.00000 0.00000 -0.00006 -0.00006 -1.11097 D37 1.01119 0.00000 0.00000 -0.00003 -0.00004 1.01116 D38 3.12751 0.00000 0.00000 -0.00004 -0.00004 3.12747 D39 -1.04249 0.00000 0.00000 0.00000 0.00000 -1.04249 D40 1.08930 0.00000 0.00000 0.00002 0.00002 1.08932 D41 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D42 3.12819 0.00000 0.00000 -0.00002 -0.00002 3.12817 D43 -1.02320 0.00000 0.00000 0.00000 0.00001 -1.02320 D44 1.03993 0.00000 0.00000 -0.00001 -0.00001 1.03992 D45 1.02361 0.00000 0.00000 -0.00001 0.00000 1.02361 D46 -3.12778 0.00000 0.00000 0.00002 0.00002 -3.12776 D47 -1.06465 0.00000 0.00000 0.00000 0.00000 -1.06465 D48 -0.02872 0.00000 0.00000 0.00001 0.00001 -0.02871 D49 -3.13846 0.00000 0.00000 -0.00003 -0.00003 -3.13849 D50 2.04351 0.00000 0.00000 -0.00001 -0.00001 2.04350 D51 -1.06624 0.00000 0.00000 -0.00005 -0.00005 -1.06629 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 -0.00004 -0.00004 1.04240 D54 1.00712 0.00000 0.00000 -0.00002 -0.00002 1.00710 D55 3.10357 0.00000 0.00000 -0.00002 -0.00002 3.10355 D56 -1.08915 0.00000 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13147 0.00000 0.00000 -0.00004 -0.00004 -1.13150 D58 0.96498 0.00000 0.00000 -0.00003 -0.00003 0.96494 D59 3.05545 0.00000 0.00000 -0.00003 -0.00003 3.05542 D60 3.08509 0.00000 0.00000 -0.00004 -0.00003 3.08506 D61 -1.10165 0.00000 0.00000 -0.00003 -0.00003 -1.10168 D62 0.98882 0.00000 0.00000 -0.00003 -0.00003 0.98879 D63 2.36969 0.00000 0.00000 -0.00002 -0.00002 2.36967 D64 -0.78752 0.00000 0.00000 0.00001 0.00001 -0.78751 D65 -1.76453 0.00000 0.00000 0.00000 0.00000 -1.76453 D66 1.36144 0.00000 0.00000 0.00003 0.00003 1.36147 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84755 0.00000 0.00000 0.00003 0.00003 -2.84752 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 -0.00003 -0.00003 3.13759 D71 3.10447 0.00000 0.00000 0.00001 0.00001 3.10448 D72 -0.02643 0.00000 0.00000 -0.00001 -0.00001 -0.02644 D73 2.83194 0.00000 0.00000 0.00006 0.00006 2.83201 D74 -0.30742 0.00000 0.00000 0.00008 0.00008 -0.30734 D75 -0.32083 0.00000 0.00000 0.00009 0.00009 -0.32074 D76 2.82299 0.00000 0.00000 0.00010 0.00010 2.82309 D77 3.13263 0.00000 0.00000 0.00002 0.00002 3.13265 D78 -0.02747 0.00000 0.00000 -0.00001 -0.00001 -0.02748 D79 -0.01118 0.00000 0.00000 0.00001 0.00001 -0.01117 D80 3.11190 0.00000 0.00000 -0.00002 -0.00002 3.11188 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 -0.00001 -0.00001 -0.00123 D83 0.00751 0.00000 0.00000 0.00001 0.00001 0.00752 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11605 0.00000 0.00000 0.00002 0.00002 -3.11603 D88 0.01588 0.00000 0.00000 0.00002 0.00002 0.01590 D89 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D90 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00037 D91 0.00599 0.00000 0.00000 0.00001 0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00002 0.00002 -0.00397 D96 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D98 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13506 D99 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00007 -0.00007 -3.10975 D102 0.02725 0.00000 0.00000 -0.00003 -0.00003 0.02722 D103 0.00177 0.00000 0.00000 -0.00003 -0.00003 0.00175 D104 3.13871 0.00000 0.00000 0.00001 0.00001 3.13871 D105 -0.02210 0.00000 0.00000 0.00002 0.00001 -0.02208 D106 3.10876 0.00000 0.00000 0.00007 0.00007 3.10884 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13282 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00190 D109 3.13915 0.00000 0.00000 0.00003 0.00003 3.13918 D110 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 -0.00004 -0.00004 -3.13739 D113 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D114 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00065 D115 -0.00082 0.00000 0.00000 0.00003 0.00003 -0.00079 D116 3.14024 0.00000 0.00000 0.00003 0.00003 3.14028 D117 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00067 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14037 0.00000 0.00000 -0.00003 -0.00003 -3.14039 D120 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D121 3.13175 0.00000 0.00000 0.00005 0.00005 3.13180 D122 0.00071 0.00000 0.00000 0.00000 -0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-1.518852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927846 6.677425 2 9 0 -2.006675 10.812434 2.835625 3 9 0 2.412418 9.468861 0.000223 4 8 0 1.073001 8.393390 4.471649 5 7 0 1.117200 11.169996 5.084290 6 7 0 2.152193 10.906848 5.914004 7 7 0 2.698979 12.551721 4.461885 8 7 0 -0.511463 7.358151 6.486266 9 7 0 3.789889 4.281709 11.978366 10 6 0 3.071552 11.759957 5.502247 11 6 0 1.463333 12.145965 4.227308 12 6 0 -0.104825 10.396221 5.145475 13 6 0 -0.064425 9.169049 4.193653 14 6 0 -1.365221 8.319597 4.372305 15 6 0 -1.373954 7.104444 3.433613 16 6 0 -1.499480 7.859406 5.800483 17 6 0 -2.209302 7.235671 8.040632 18 6 0 -0.891006 7.007023 7.765370 19 6 0 2.997884 4.744052 11.268254 20 6 0 0.109617 6.428807 8.681382 21 6 0 -0.108459 6.398199 10.064216 22 6 0 0.832788 5.843338 10.916314 23 6 0 2.017488 5.315966 10.389510 24 6 0 2.251247 5.348753 9.010412 25 6 0 1.300540 5.902459 8.167274 26 6 0 0.062697 9.652332 2.751564 27 6 0 1.188231 9.325233 1.997424 28 6 0 1.313590 9.799303 0.701812 29 6 0 0.353365 10.599871 0.105890 30 6 0 -0.775175 10.932371 0.846871 31 6 0 -0.898938 10.457716 2.141368 32 1 0 4.042840 11.817375 5.972912 33 1 0 0.793366 12.525488 3.469325 34 1 0 0.904161 7.946021 5.320554 35 1 0 -2.219737 8.957297 4.136005 36 1 0 -2.757841 7.022092 8.945850 37 1 0 -1.011637 6.825258 10.485880 38 1 0 0.658180 5.825130 11.985864 39 1 0 3.169944 4.940267 8.605257 40 1 0 1.475344 5.924142 7.098116 41 1 0 1.961438 8.705112 2.430480 42 1 0 0.485896 10.953250 -0.909393 43 1 0 -1.558435 11.555640 0.432427 44 1 0 -0.946251 11.045154 4.900982 45 1 0 -0.210040 10.061585 6.177821 46 1 0 -0.494898 6.482350 3.614715 47 1 0 -2.270667 6.503249 3.600001 48 1 0 -1.365202 7.426906 2.390054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904380 0.000000 3 F 8.727965 5.419694 0.000000 4 O 4.649070 4.244144 4.790024 0.000000 5 N 5.471988 3.865609 5.515359 2.843734 0.000000 6 N 5.994114 5.175086 6.091661 3.092332 1.352362 7 N 7.660710 5.273805 5.430706 4.464931 2.190566 8 N 2.553174 5.243559 7.421114 2.764223 4.375870 9 N 9.348835 12.642793 13.125543 8.979877 10.105446 10 C 7.269379 5.813524 5.996320 4.048470 2.083803 11 C 6.607098 3.969388 5.092730 3.780725 1.344152 12 C 4.096438 3.020872 5.802597 2.419225 1.447693 13 C 4.035562 2.883971 4.879498 1.404517 2.488626 14 C 2.848936 2.997847 5.891219 2.441360 3.846310 15 C 3.717707 3.808821 5.631629 2.954063 5.045720 16 C 1.733222 4.215211 7.178879 2.944248 4.280181 17 C 1.717990 6.318733 9.539162 4.985125 5.940074 18 C 2.539598 6.326789 8.790379 4.077737 5.343353 19 C 8.191576 11.531700 12.232544 7.950892 9.114337 20 C 3.986059 7.607085 9.481948 4.744423 6.035989 21 C 4.704280 8.679932 10.819785 6.054208 7.005137 22 C 6.078598 9.902121 11.610371 6.934997 7.903587 23 C 6.760594 10.171835 11.195526 6.736741 7.951449 24 C 6.292518 9.279532 9.908824 5.590926 7.112480 25 C 4.975499 7.966932 8.980881 4.462528 6.106173 26 C 5.265264 2.373858 3.622807 2.358886 2.976053 27 C 6.429392 3.622399 2.346929 2.646393 3.596795 28 C 7.599756 4.074770 1.344932 4.030651 4.596029 29 C 7.843620 3.614752 2.351605 4.944319 5.068821 30 C 6.923937 2.342247 3.608244 4.795956 4.646856 31 C 5.600071 1.354585 4.065392 3.685132 3.637711 32 H 8.070106 6.888331 6.621692 4.774663 3.125399 33 H 6.765068 3.343107 4.898874 4.261113 2.133152 34 H 4.126576 4.781649 5.735835 0.974313 3.239633 35 H 2.848928 2.275503 6.230830 3.357495 4.114660 36 H 2.453855 7.229508 10.618027 6.047668 6.865325 37 H 4.432323 8.684127 11.342918 6.555587 7.251611 38 H 6.777273 10.756464 12.649495 7.951821 8.741282 39 H 7.114983 9.724627 9.753391 5.779960 7.444494 40 H 4.914992 7.361296 7.988945 3.627312 5.630519 41 H 6.571628 4.511194 2.587053 2.247857 3.719018 42 H 8.877781 4.500878 2.596594 5.987753 6.030735 43 H 7.363329 2.555119 4.506564 5.765379 5.380294 44 H 4.130641 2.333314 6.146771 3.360589 2.075335 45 H 3.542151 3.868067 6.737309 2.709261 2.045960 46 H 4.208294 4.652105 5.516909 2.616241 5.170351 47 H 3.467226 4.384409 6.609429 3.938594 5.954770 48 H 4.613235 3.474453 4.914396 3.348427 5.237551 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 4.473902 6.432590 0.000000 9 N 9.129677 11.228564 7.624256 0.000000 10 C 1.320060 1.359432 5.760398 9.918684 0.000000 11 C 2.203380 1.321546 5.650299 11.284426 2.088263 12 C 2.438341 3.602054 3.345586 9.962151 3.475116 13 C 3.300447 4.376165 2.955548 9.967125 4.273123 14 C 4.630648 5.868271 2.474290 10.036526 5.726936 15 C 5.748420 6.878877 3.182286 10.375254 6.761329 16 C 4.757573 6.437135 1.302970 8.885019 6.016442 17 C 6.084630 8.072115 2.305149 7.760278 7.402701 18 C 5.281785 7.385437 1.379656 6.862029 6.588928 19 C 8.207512 10.362225 6.482009 1.159867 9.081585 20 C 5.646534 7.873946 2.463322 5.387442 6.877580 21 C 6.531671 8.782576 3.726345 4.831213 7.724796 22 C 7.238997 9.494458 4.871037 3.508715 8.326498 23 C 7.162839 9.378556 5.079511 2.595294 8.156065 24 C 6.363174 8.530669 4.247536 3.509237 7.354159 25 C 5.553958 7.739394 2.868481 4.831988 6.674514 26 C 3.992598 4.275703 4.420512 11.307936 4.589287 27 C 4.332474 4.331991 5.187299 11.481504 4.664607 28 C 5.394151 4.861405 6.538345 12.795959 5.475288 29 C 6.088038 5.318487 7.208736 13.881086 6.152642 30 C 5.852006 5.268811 6.681869 13.747047 6.095469 31 C 4.872772 4.765990 5.351222 12.525761 5.362474 32 H 2.099303 2.151379 6.394520 9.639280 1.080843 33 H 3.231541 2.148772 6.124205 12.220589 3.147847 34 H 3.267456 5.017086 1.925738 8.129026 4.390524 35 H 5.106447 6.100806 3.316504 10.930661 6.141600 36 H 6.956425 8.969929 3.347940 7.718718 8.263630 37 H 6.897191 9.102173 4.065841 5.634874 8.115434 38 H 8.057507 10.296705 5.827847 3.491390 9.115032 39 H 6.624104 8.678915 4.887641 3.492262 7.493098 40 H 5.166005 7.236836 2.525498 5.645488 6.257109 41 H 4.125406 4.412139 4.937504 10.680442 4.472157 42 H 7.024062 6.025236 8.283431 14.883553 6.960282 43 H 6.651118 5.945946 7.440700 14.656852 6.868886 44 H 3.262775 3.968658 4.036850 10.874952 4.124949 45 H 2.522740 4.196142 2.737617 9.113326 3.756290 46 H 5.645353 6.910557 3.002183 9.651574 6.643454 47 H 6.656425 7.875547 3.486572 10.576510 7.732453 48 H 6.074561 6.861033 4.184799 11.331502 6.938722 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346224 1.553560 0.000000 14 C 4.760550 2.549265 1.563826 0.000000 15 C 5.839271 3.921346 2.560296 1.535518 0.000000 16 C 5.443136 2.968085 2.521200 1.506484 2.487529 17 C 7.220851 4.774917 4.810166 3.917141 4.683979 18 C 6.668548 4.355295 4.256143 3.668872 4.359684 19 C 10.330445 8.891695 8.888662 8.909283 9.277177 20 C 7.372735 5.318740 5.261076 4.931366 5.495138 21 C 8.341273 6.338628 6.491768 6.137513 6.787131 22 C 9.212139 7.410159 7.553775 7.333973 7.902589 23 C 9.215678 7.603493 7.587441 7.528033 7.942609 24 C 8.348712 6.779805 6.569488 6.589142 6.879333 25 C 7.384525 5.594660 5.321974 5.229782 5.568234 26 C 3.218355 2.512418 1.526219 2.538096 3.003479 27 C 3.606188 3.567805 2.533172 3.629253 3.682300 28 C 4.237732 4.702590 3.806455 4.778920 4.684858 29 C 4.539661 5.064467 4.351047 5.133759 5.125952 30 C 4.232149 4.383471 3.849081 4.427576 4.658626 31 C 3.575144 3.107902 2.562996 3.125069 3.624910 32 H 3.131926 4.461777 5.200867 6.636528 7.615865 33 H 1.080477 2.854821 3.539229 4.812940 5.838345 34 H 4.375773 2.655595 1.924542 2.487736 3.075484 35 H 4.872468 2.749978 2.166456 1.092107 2.154477 36 H 8.144755 5.732896 5.869181 4.953809 5.683897 37 H 8.579343 6.487989 6.781053 6.303480 7.067085 38 H 10.039742 8.262444 8.510141 8.263340 8.882973 39 H 8.602386 7.243041 6.914187 7.064380 7.216410 40 H 6.852209 5.129253 4.619114 4.608368 4.789592 41 H 3.913588 3.807951 2.725461 3.871171 3.833177 42 H 5.363175 6.109063 5.433903 6.185394 6.093771 43 H 4.886787 5.066562 4.698372 5.102150 5.371619 44 H 2.733444 1.090362 2.190366 2.807792 4.226736 45 H 3.308976 1.090317 2.180539 2.762037 4.198816 46 H 6.023826 4.220636 2.781874 2.169535 1.092034 47 H 6.795331 4.715357 3.510900 2.171500 1.092345 48 H 5.800486 4.242372 2.824898 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226562 1.365999 0.000000 19 C 7.734871 6.613659 5.702166 0.000000 20 C 3.596579 2.537513 1.474672 4.227575 0.000000 21 C 4.716935 3.034763 2.503545 3.719580 1.400258 22 C 5.972917 4.411627 3.775457 2.453554 2.420883 23 C 6.316433 5.202715 4.266746 1.435427 2.792148 24 C 5.538500 4.939375 3.764803 2.453768 2.421024 25 C 4.155893 3.756658 2.486857 3.720076 1.399874 26 C 3.866638 6.243114 5.748518 10.258682 6.749523 27 C 4.882181 7.240847 6.554885 10.498112 7.363965 28 C 6.137834 8.534709 7.908914 11.833939 8.745475 29 C 6.585710 8.991398 8.551295 12.879537 9.539195 30 C 5.874181 8.214166 7.955338 12.693955 9.079896 31 C 4.527802 6.848354 6.598238 11.451255 7.747327 32 H 6.812676 8.022266 7.120058 8.897442 7.200188 33 H 5.697698 7.608879 7.193509 11.235388 8.050004 34 H 2.452616 4.194887 3.175133 7.071875 3.772056 35 H 2.120053 4.267344 4.329133 9.789994 5.699088 36 H 3.489685 1.079783 2.208808 6.611459 2.940110 37 H 4.822903 2.753557 2.729242 4.584734 2.161156 38 H 6.859498 5.077098 4.648593 2.675426 3.403667 39 H 6.179939 5.875709 4.633379 2.675754 3.403989 40 H 3.778713 4.023065 2.686535 4.593560 2.150959 41 H 4.904089 7.143398 6.283390 9.740148 6.905402 42 H 7.650884 10.059197 9.629127 13.898177 10.611085 43 H 6.517794 8.773285 8.654907 13.585761 9.854545 44 H 3.356211 5.095573 4.951190 9.787862 6.059451 45 H 2.579657 3.931018 3.509184 8.029909 4.423468 46 H 2.771832 4.805769 4.202395 8.590569 5.102883 47 H 2.697409 4.501046 4.416735 9.468607 5.611749 48 H 3.440365 5.716477 5.412502 10.249715 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399699 0.000000 24 C 2.789275 2.426747 1.399153 0.000000 25 C 2.414420 2.789177 2.407556 1.386116 0.000000 26 C 8.005845 9.042380 8.997972 7.904665 6.702516 27 C 8.678828 9.581051 9.337505 8.131691 7.056560 28 C 10.062025 10.964347 10.698004 9.472035 8.421324 29 C 10.818298 11.820310 11.680831 10.510315 9.378099 30 C 10.293817 11.396381 11.419498 10.343086 9.121234 31 C 8.937340 10.064345 10.147659 9.121894 7.867631 32 H 7.958612 8.392305 8.116446 7.367447 6.879075 33 H 9.047074 10.005515 10.068001 9.183387 8.135875 34 H 5.091511 5.978203 5.818162 4.709087 3.526624 35 H 6.793391 8.061467 8.385684 7.534663 6.162428 36 H 2.942653 4.262019 5.272456 5.281590 4.281380 37 H 1.084394 2.133388 3.385683 3.873433 3.402007 38 H 2.146829 1.083861 2.157617 3.408535 3.873014 39 H 3.873248 3.408638 2.157049 1.083981 2.147630 40 H 3.395719 3.872730 3.390733 2.142423 1.083570 41 H 8.238947 9.026239 8.650758 7.392202 6.418914 42 H 11.896295 12.887160 12.719668 11.529501 10.419214 43 H 11.021477 12.176215 12.282681 11.252597 9.998002 44 H 6.996790 8.149117 8.469433 7.717539 6.493385 45 H 5.341795 6.429185 6.724664 6.024309 4.851608 46 H 6.461616 7.448788 7.319180 6.159538 4.928049 47 H 6.817056 7.974670 8.117595 7.145147 5.828761 48 H 7.844131 8.946282 8.938118 7.824740 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385305 0.000000 29 C 2.825227 2.428910 1.384941 0.000000 30 C 2.443028 2.785970 2.380719 1.390400 0.000000 31 C 1.394892 2.378973 2.720497 2.394085 1.384318 32 H 5.559320 5.492182 6.269443 7.036795 7.090331 33 H 3.050260 3.544579 3.919419 3.900551 3.446101 34 H 3.196759 3.609170 4.993502 5.876990 5.634918 35 H 2.758487 4.040192 4.998705 5.055762 4.099521 36 H 7.296765 8.316043 9.604875 10.031201 9.209490 37 H 8.304588 9.118288 10.487116 11.129021 10.480209 38 H 10.013709 10.597198 11.981379 12.807218 12.337568 39 H 8.131683 8.174262 9.461540 10.592614 10.567016 40 H 5.898092 6.137338 7.480358 8.486018 8.320172 41 H 2.146052 1.081636 2.145986 3.402900 3.867499 42 H 3.908208 3.404894 2.147708 1.083162 2.162220 43 H 3.410138 3.868864 3.377249 2.162198 1.083385 44 H 2.752803 3.993093 4.928697 4.988004 4.059286 45 H 3.461375 4.469127 5.690072 6.121726 5.431085 46 H 3.332376 3.678388 4.770515 5.475891 5.248067 47 H 4.010132 4.742977 5.666602 5.989714 5.425251 48 H 2.668728 3.205905 3.956559 4.270666 3.875285 31 32 33 34 35 31 C 0.000000 32 H 6.399263 0.000000 33 H 2.983797 4.162745 0.000000 34 H 4.434749 5.026356 4.940733 0.000000 35 H 2.823888 7.125597 4.717546 3.490641 0.000000 36 H 7.846019 8.836422 8.537609 5.235139 5.212407 37 H 9.101556 8.416403 9.218606 5.622009 6.806321 38 H 10.990886 9.138846 10.837182 6.998932 8.928223 39 H 9.422309 7.415241 9.463693 4.995758 8.072138 40 H 7.124596 6.525972 7.563795 2.752085 5.623856 41 H 3.367040 5.154342 4.127816 3.169634 4.522680 42 H 3.386807 7.795171 4.662579 6.930412 6.063028 43 H 2.135615 7.882877 3.961606 6.556486 4.572219 44 H 2.821842 5.161045 2.695793 3.633826 2.562441 45 H 4.113935 4.605624 3.796524 2.540072 3.070398 46 H 4.258819 7.390172 6.180637 2.647562 3.061401 47 H 4.432501 8.586677 6.758162 3.888628 2.512419 48 H 3.076534 7.833263 5.640903 3.742635 2.473999 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726902 2.457335 0.000000 39 H 6.291949 4.957373 4.303538 0.000000 40 H 4.747575 4.298142 4.956575 2.472074 0.000000 41 H 8.219136 8.789908 10.064698 7.332286 5.454990 42 H 11.095118 12.212091 13.878579 11.571026 9.507426 43 H 9.719567 11.124181 13.085641 11.528914 9.238452 44 H 5.985637 7.000206 8.945301 8.242230 6.075878 45 H 4.836506 5.447544 7.241182 6.598836 4.561348 46 H 5.816634 6.899095 8.475710 6.380799 4.040735 47 H 5.393017 7.007437 8.908461 7.556173 5.157982 48 H 6.714296 8.125846 9.936766 8.085769 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950477 2.518461 0.000000 44 H 4.475917 5.984976 4.539090 0.000000 45 H 4.538492 7.176908 6.087686 1.771930 0.000000 46 H 3.518049 6.435717 6.082461 4.762078 4.411528 47 H 4.911894 6.909109 6.005618 4.906683 4.853153 48 H 3.563983 5.171849 4.573411 4.424025 4.756376 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774657 1.771153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318982 0.0729727 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725011985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300448918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000020 -0.000015 0.000024 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3640 3504. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001854 0.000001117 0.000000647 2 9 0.000000938 0.000004014 0.000001926 3 9 -0.000000907 0.000000393 -0.000000989 4 8 -0.000005011 -0.000007938 0.000012450 5 7 0.000001189 0.000003380 -0.000002701 6 7 0.000004124 -0.000001595 -0.000004690 7 7 0.000004575 -0.000000599 -0.000002036 8 7 -0.000000149 -0.000000903 0.000003975 9 7 0.000002409 -0.000003357 -0.000001607 10 6 0.000008575 -0.000001657 0.000011596 11 6 -0.000006613 -0.000003823 -0.000004846 12 6 -0.000004925 -0.000003794 0.000004357 13 6 0.000004890 0.000006548 -0.000001041 14 6 -0.000004296 0.000004009 0.000001764 15 6 -0.000001427 0.000004528 0.000000782 16 6 0.000003325 0.000001810 -0.000000155 17 6 0.000003341 0.000000774 0.000002785 18 6 -0.000004031 0.000002732 -0.000003008 19 6 -0.000005750 -0.000001516 -0.000001933 20 6 0.000000390 -0.000000085 -0.000000544 21 6 0.000001837 0.000001062 -0.000000299 22 6 0.000001681 -0.000001473 0.000001099 23 6 0.000000499 -0.000002965 -0.000001733 24 6 0.000000642 -0.000000898 0.000000468 25 6 -0.000001983 -0.000002231 -0.000002869 26 6 -0.000003598 0.000001616 -0.000000204 27 6 -0.000002906 0.000000481 -0.000000979 28 6 -0.000001800 -0.000003197 0.000001584 29 6 -0.000003332 0.000004435 0.000001387 30 6 0.000001144 -0.000001223 0.000001880 31 6 0.000005856 -0.000003583 -0.000004607 32 1 0.000002875 -0.000002646 -0.000002593 33 1 0.000001893 -0.000000060 0.000001519 34 1 0.000001882 0.000005131 -0.000010812 35 1 0.000000452 0.000000184 0.000001703 36 1 0.000001757 0.000001349 0.000000343 37 1 0.000000248 -0.000000630 -0.000000126 38 1 0.000001238 -0.000001165 -0.000001236 39 1 -0.000000508 -0.000002089 -0.000002404 40 1 -0.000001476 -0.000001069 0.000000414 41 1 -0.000001526 0.000000150 -0.000000863 42 1 -0.000001758 0.000001412 0.000001234 43 1 0.000000663 0.000001957 0.000001314 44 1 0.000001135 0.000000847 0.000001147 45 1 0.000000685 -0.000000581 -0.000003895 46 1 -0.000001002 -0.000001390 -0.000000177 47 1 -0.000001291 0.000002121 0.000000480 48 1 -0.000002100 0.000000418 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012450 RMS 0.000003143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012065 RMS 0.000001639 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 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= 1.91D-09 DEPred=-1.52D-11 R=-1.26D+02 Trust test=-1.26D+02 RLast= 3.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00086 0.00316 0.00524 0.00589 Eigenvalues --- 0.00807 0.00891 0.01025 0.01096 0.01320 Eigenvalues --- 0.01442 0.01551 0.01710 0.01787 0.01850 Eigenvalues --- 0.01907 0.02008 0.02014 0.02085 0.02145 Eigenvalues --- 0.02155 0.02231 0.02270 0.02283 0.02352 Eigenvalues --- 0.02450 0.02500 0.02640 0.02702 0.02877 Eigenvalues --- 0.02994 0.03427 0.03583 0.04138 0.04196 Eigenvalues --- 0.04591 0.04987 0.05011 0.05269 0.05436 Eigenvalues --- 0.05633 0.05657 0.06392 0.06757 0.07377 Eigenvalues --- 0.07654 0.08064 0.08304 0.08710 0.10390 Eigenvalues --- 0.11258 0.11504 0.11935 0.12449 0.12869 Eigenvalues --- 0.13228 0.13556 0.14209 0.14846 0.15067 Eigenvalues --- 0.15403 0.15521 0.15596 0.15881 0.16480 Eigenvalues --- 0.16643 0.17085 0.17737 0.18377 0.19027 Eigenvalues --- 0.19670 0.20254 0.20341 0.21025 0.21286 Eigenvalues --- 0.21568 0.21998 0.22043 0.22324 0.22726 Eigenvalues --- 0.23492 0.23569 0.24325 0.25969 0.26650 Eigenvalues --- 0.27150 0.27623 0.27865 0.28162 0.28544 Eigenvalues --- 0.29980 0.30854 0.32478 0.32604 0.32745 Eigenvalues --- 0.33309 0.33797 0.34161 0.34387 0.34653 Eigenvalues --- 0.34861 0.35222 0.35242 0.35427 0.35532 Eigenvalues --- 0.35564 0.35785 0.35935 0.36234 0.36431 Eigenvalues --- 0.36531 0.37020 0.37712 0.38880 0.39620 Eigenvalues --- 0.41013 0.41558 0.42206 0.42528 0.42869 Eigenvalues --- 0.43467 0.43913 0.45148 0.46098 0.46359 Eigenvalues --- 0.46779 0.47114 0.48345 0.48810 0.49534 Eigenvalues --- 0.50156 0.50406 0.51314 0.53370 0.57744 Eigenvalues --- 0.59411 0.65502 1.23601 Eigenvalue 1 is 2.80D-11 Eigenvector: D54 D60 D57 D55 D61 1 -0.27865 -0.27300 -0.26511 -0.26372 -0.25807 D58 D56 D62 D59 D66 1 -0.25018 -0.24943 -0.24377 -0.23588 -0.12187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-1.20354962D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00729 0.70220 0.12204 0.18418 -0.01570 Iteration 1 RMS(Cart)= 0.00008822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00001 0.00000 0.00001 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55979 0.00000 0.00001 0.00000 0.00001 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84118 -0.00001 -0.00002 0.00000 -0.00002 1.84116 R7 2.55559 0.00000 0.00001 0.00000 0.00001 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73574 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56895 0.00001 0.00001 0.00000 0.00001 2.56896 R12 2.49736 0.00001 0.00001 0.00000 0.00001 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95520 0.00000 0.00001 0.00000 0.00001 2.95521 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 -0.00001 0.00000 -0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00001 2.61716 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86053 0.00000 0.00001 0.00000 0.00001 1.86054 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78839 0.00000 0.00001 0.00000 0.00001 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00892 -0.00001 -0.00001 0.00000 -0.00001 2.00890 A10 2.12276 0.00000 0.00002 0.00000 0.00002 2.12278 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92894 0.00000 -0.00001 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86034 0.00000 0.00001 0.00000 0.00002 1.86036 A18 1.93136 0.00000 0.00001 0.00000 0.00001 1.93137 A19 1.91789 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89706 0.00000 0.00001 0.00000 0.00000 1.89706 A21 1.91349 0.00000 0.00001 0.00000 0.00000 1.91350 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86967 0.00000 0.00001 0.00000 0.00001 1.86967 A24 1.91500 0.00000 -0.00002 0.00000 -0.00002 1.91498 A25 1.90809 0.00000 0.00002 0.00000 0.00002 1.90811 A26 1.92754 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94416 0.00000 -0.00001 0.00000 -0.00001 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88488 0.00000 0.00001 0.00000 0.00002 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88995 0.00000 0.00001 0.00000 0.00001 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92878 A36 1.89866 0.00000 -0.00001 0.00000 -0.00001 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89082 0.00000 -0.00001 0.00000 -0.00001 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00001 0.00000 0.00001 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10969 0.00000 0.00001 0.00000 0.00001 2.10970 A44 2.24733 0.00000 -0.00001 0.00000 -0.00001 2.24732 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 -0.00001 2.10031 A53 2.07643 0.00000 0.00001 0.00000 0.00001 2.07644 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00001 2.09282 A59 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09154 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 -0.00001 0.00000 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10259 0.00000 0.00001 0.00000 0.00001 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 A78 2.08164 0.00000 0.00000 0.00000 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0.00001 3.13922 D87 -3.11603 0.00000 -0.00002 0.00000 -0.00002 -3.11605 D88 0.01590 0.00000 -0.00002 0.00000 -0.00001 0.01589 D89 3.13795 0.00000 -0.00001 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00001 0.00000 0.00001 0.00038 D91 0.00599 0.00000 -0.00001 0.00000 -0.00001 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D94 0.00322 0.00000 0.00000 -0.00001 -0.00001 0.00322 D95 -0.00397 0.00000 -0.00002 0.00000 -0.00002 -0.00399 D96 3.14080 0.00000 -0.00001 -0.00001 -0.00002 3.14078 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13506 0.00000 0.00001 0.00000 0.00001 -3.13504 D99 3.13838 0.00000 0.00001 0.00000 0.00002 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00001 0.00336 D101 -3.10975 0.00000 0.00007 0.00000 0.00007 -3.10968 D102 0.02722 0.00000 0.00003 0.00000 0.00003 0.02725 D103 0.00175 0.00000 0.00003 0.00000 0.00003 0.00177 D104 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D105 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0.00000 -0.00002 0.00000 -0.00001 -0.00873 D124 -3.13982 0.00000 0.00004 0.00000 0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-1.743732D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927848 6.677461 2 9 0 -2.006636 10.812450 2.835596 3 9 0 2.412501 9.468879 0.000280 4 8 0 1.072990 8.393403 4.471691 5 7 0 1.117143 11.170059 5.084224 6 7 0 2.152185 10.906949 5.913896 7 7 0 2.698852 12.551833 4.461751 8 7 0 -0.511451 7.358175 6.486304 9 7 0 3.789855 4.281556 11.978329 10 6 0 3.071497 11.760097 5.502117 11 6 0 1.463209 12.146028 4.227217 12 6 0 -0.104857 10.396236 5.145459 13 6 0 -0.064429 9.169058 4.193659 14 6 0 -1.365221 8.319600 4.372334 15 6 0 -1.373924 7.104419 3.433678 16 6 0 -1.499467 7.859430 5.800521 17 6 0 -2.209285 7.235684 8.040672 18 6 0 -0.890994 7.007042 7.765402 19 6 0 2.997836 4.743920 11.268246 20 6 0 0.109625 6.428802 8.681403 21 6 0 -0.108415 6.398249 10.064244 22 6 0 0.832816 5.843342 10.916331 23 6 0 2.017465 5.315876 10.389508 24 6 0 2.251196 5.348621 9.010403 25 6 0 1.300496 5.902359 8.167275 26 6 0 0.062702 9.652302 2.751560 27 6 0 1.188244 9.325194 1.997436 28 6 0 1.313645 9.799293 0.701839 29 6 0 0.353455 10.599905 0.105916 30 6 0 -0.775102 10.932385 0.846869 31 6 0 -0.898902 10.457696 2.141346 32 1 0 4.042812 11.817540 5.972721 33 1 0 0.793197 12.525530 3.469265 34 1 0 0.904151 7.946058 5.320594 35 1 0 -2.219750 8.957273 4.136017 36 1 0 -2.757811 7.022090 8.945891 37 1 0 -1.011563 6.825366 10.485914 38 1 0 0.658234 5.825166 11.985884 39 1 0 3.169859 4.940076 8.605230 40 1 0 1.475268 5.924003 7.098113 41 1 0 1.961441 8.705071 2.430502 42 1 0 0.486022 10.953334 -0.909344 43 1 0 -1.558333 11.555692 0.432431 44 1 0 -0.946314 11.045135 4.900983 45 1 0 -0.210034 10.061592 6.177800 46 1 0 -0.494863 6.482335 3.614805 47 1 0 -2.270628 6.503214 3.600075 48 1 0 -1.365169 7.426842 2.390110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244136 4.790037 0.000000 5 N 5.472007 3.865515 5.515293 2.843759 0.000000 6 N 5.994169 5.175003 6.091523 3.092334 1.352366 7 N 7.660728 5.273657 5.430591 4.464982 2.190565 8 N 2.553175 5.243593 7.421123 2.764203 4.375912 9 N 9.348826 12.642842 13.125512 8.979881 10.105619 10 C 7.269429 5.813417 5.996179 4.048511 2.083814 11 C 6.607097 3.969240 5.092669 3.780772 1.344150 12 C 4.096439 3.020839 5.802581 2.419220 1.447700 13 C 4.035575 2.883963 4.879498 1.404516 2.488618 14 C 2.848938 2.997878 5.891254 2.441351 3.846301 15 C 3.717697 3.808873 5.631688 2.954037 5.045705 16 C 1.733227 4.215249 7.178900 2.944223 4.280186 17 C 1.717993 6.318791 9.539180 4.985104 5.940118 18 C 2.539595 6.326829 8.790383 4.077715 5.343410 19 C 8.191565 11.531755 12.232535 7.950907 9.114515 20 C 3.986056 7.607128 9.481941 4.744408 6.036084 21 C 4.704283 8.679963 10.819758 6.054173 7.005195 22 C 6.078598 9.902161 11.610344 6.934975 7.903684 23 C 6.760587 10.171887 11.195514 6.736747 7.951608 24 C 6.292509 9.279591 9.908827 5.590955 7.112671 25 C 4.975488 7.966989 8.980892 4.462555 6.106348 26 C 5.265283 2.373851 3.622808 2.358889 2.976030 27 C 6.429405 3.622389 2.346930 2.646404 3.596783 28 C 7.599787 4.074760 1.344933 4.030660 4.595967 29 C 7.843676 3.614742 2.351606 4.944328 5.068713 30 C 6.923995 2.342241 3.608238 4.795957 4.646747 31 C 5.600119 1.354588 4.065380 3.685128 3.637641 32 H 8.070176 6.888221 6.621493 4.774688 3.125412 33 H 6.765043 3.342941 4.898890 4.261176 2.133152 34 H 4.126560 4.781641 5.735838 0.974300 3.239663 35 H 2.848934 2.275564 6.230876 3.357494 4.114653 36 H 2.453863 7.229578 10.618044 6.047645 6.865376 37 H 4.432326 8.684145 11.342878 6.555530 7.251620 38 H 6.777276 10.756501 12.649459 7.951790 8.741361 39 H 7.114969 9.724688 9.753400 5.780006 7.444717 40 H 4.914972 7.361360 7.988979 3.627376 5.630729 41 H 6.571630 4.511184 2.587052 2.247873 3.719038 42 H 8.877845 4.500864 2.596602 5.987764 6.030601 43 H 7.363399 2.555110 4.506559 5.765375 5.380155 44 H 4.130606 2.333292 6.146797 3.360590 2.075340 45 H 3.542163 3.868061 6.737266 2.709209 2.045973 46 H 4.208278 4.652152 5.516973 2.616218 5.170349 47 H 3.467214 4.384476 6.609493 3.938568 5.954757 48 H 4.613234 3.474518 4.914467 3.348408 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473970 6.432646 0.000000 9 N 9.129904 11.228834 7.624248 0.000000 10 C 1.320060 1.359438 5.760474 9.918969 0.000000 11 C 2.203381 1.321551 5.650336 11.284633 2.088278 12 C 2.438352 3.602060 3.345594 9.962239 3.475133 13 C 3.300432 4.376158 2.955562 9.967159 4.273123 14 C 4.630651 5.868260 2.474295 10.036522 5.726945 15 C 5.748405 6.878863 3.182260 10.375174 6.761327 16 C 4.757603 6.437144 1.302970 8.885011 6.016474 17 C 6.084717 8.072169 2.305147 7.760265 7.402785 18 C 5.281883 7.385513 1.379651 6.862025 6.589031 19 C 8.207748 10.362493 6.482005 1.159868 9.081873 20 C 5.646677 7.874076 2.463317 5.387437 6.877737 21 C 6.531775 8.782668 3.726332 4.831213 7.724912 22 C 7.239144 9.494606 4.871028 3.508718 8.326668 23 C 7.163054 9.378787 5.079507 2.595292 8.156320 24 C 6.363425 8.530937 4.247540 3.509228 7.354454 25 C 5.554189 7.739626 2.868486 4.831982 6.674774 26 C 3.992549 4.275666 4.420519 11.307955 4.589250 27 C 4.332412 4.331973 5.187299 11.481502 4.664568 28 C 5.394032 4.861297 6.538353 12.795947 5.475168 29 C 6.087885 5.318291 7.208761 13.881087 6.152462 30 C 5.851873 5.268619 6.681895 13.747064 6.095307 31 C 4.872688 4.765871 5.351244 12.525789 5.362379 32 H 2.099311 2.151382 6.394608 9.639625 1.080842 33 H 3.231543 2.148776 6.124230 12.220771 3.147860 34 H 3.267487 5.017143 1.925725 8.129041 4.390585 35 H 5.106457 6.100788 3.316512 10.930670 6.141608 36 H 6.956521 8.969991 3.347934 7.718688 8.263724 37 H 6.897244 9.102205 4.065818 5.634881 8.115490 38 H 8.057633 10.296832 5.827835 3.491396 9.115179 39 H 6.624388 8.679234 4.887646 3.492255 7.493442 40 H 5.166270 7.237105 2.525512 5.645481 6.257408 41 H 4.125370 4.412179 4.937495 10.680430 4.472161 42 H 7.023877 6.024988 8.283462 14.883550 6.960056 43 H 6.650960 5.945700 7.440732 14.656873 6.868685 44 H 3.262788 3.968664 4.036834 10.875023 4.124966 45 H 2.522767 4.196158 2.737607 9.113400 3.756317 46 H 5.645342 6.910567 3.002146 9.651465 6.643466 47 H 6.656420 7.875532 3.486544 10.576407 7.732457 48 H 6.074536 6.861013 4.184777 11.331419 6.938710 11 12 13 14 15 11 C 0.000000 12 C 2.522652 0.000000 13 C 3.346215 1.553551 0.000000 14 C 4.760528 2.549246 1.563830 0.000000 15 C 5.839251 3.921324 2.560290 1.535518 0.000000 16 C 5.443129 2.968068 2.521203 1.506485 2.487518 17 C 7.220881 4.774930 4.810181 3.917144 4.683956 18 C 6.668598 4.355312 4.256156 3.668870 4.359648 19 C 10.330652 8.891788 8.888706 8.909285 9.277106 20 C 7.372832 5.318782 5.261098 4.931366 5.495088 21 C 8.341334 6.338640 6.491770 6.137507 6.787090 22 C 9.212247 7.410198 7.553791 7.333971 7.902538 23 C 9.215856 7.603575 7.587478 7.528034 7.942541 24 C 8.348924 6.779911 6.569542 6.589149 6.879258 25 C 7.384710 5.594758 5.322026 5.229788 5.568160 26 C 3.218331 2.512423 1.526217 2.538103 3.003479 27 C 3.606195 3.567813 2.533173 3.629262 3.682300 28 C 4.237667 4.702578 3.806454 4.778948 4.684902 29 C 4.539513 5.064438 4.351046 5.133806 5.126038 30 C 4.231988 4.383441 3.849075 4.427616 4.658700 31 C 3.575038 3.107890 2.562991 3.125094 3.624946 32 H 3.131939 4.461796 5.200860 6.636538 7.615857 33 H 1.080476 2.854824 3.539233 4.812915 5.838333 34 H 4.375816 2.655587 1.924541 2.487726 3.075456 35 H 4.872439 2.749975 2.166469 1.092105 2.154477 36 H 8.144792 5.732915 5.869198 4.953814 5.683873 37 H 8.579349 6.487965 6.781034 6.303465 7.067051 38 H 10.039831 8.262470 8.510148 8.263336 8.882926 39 H 8.602639 7.243167 6.914251 7.064386 7.216321 40 H 6.852430 5.129379 4.619189 4.608377 4.789505 41 H 3.913643 3.807967 2.725465 3.871173 3.833159 42 H 5.362991 6.109021 5.433901 6.185449 6.093881 43 H 4.886575 5.066514 4.698362 5.102196 5.371714 44 H 2.733446 1.090362 2.190364 2.807756 4.226710 45 H 3.308986 1.090311 2.180512 2.762010 4.198775 46 H 6.023829 4.220619 2.781875 2.169543 1.092036 47 H 6.795307 4.715337 3.510895 2.171499 1.092344 48 H 5.800466 4.242362 2.824895 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734866 6.613640 5.702161 0.000000 20 C 3.596576 2.537506 1.474673 4.227570 0.000000 21 C 4.716928 3.034765 2.503545 3.719572 1.400258 22 C 5.972911 4.411622 3.775457 2.453545 2.420882 23 C 6.316429 5.202702 4.266744 1.435424 2.792145 24 C 5.538500 4.939360 3.764804 2.453770 2.421024 25 C 4.155893 3.756641 2.486857 3.720076 1.399874 26 C 3.866643 6.243130 5.748525 10.258712 6.749533 27 C 4.882183 7.240853 6.554883 10.498125 7.363962 28 C 6.137851 8.534728 7.908920 11.833944 8.745474 29 C 6.585746 8.991438 8.551318 12.879555 9.539211 30 C 5.874216 8.214211 7.955365 12.693985 9.079919 31 C 4.527828 6.848394 6.598263 11.451293 7.747352 32 H 6.812719 8.022377 7.120185 8.897790 7.200377 33 H 5.697680 7.608884 7.193539 11.235568 8.050078 34 H 2.452593 4.194870 3.175119 7.071900 3.772053 35 H 2.120057 4.267353 4.329137 9.790007 5.699096 36 H 3.489689 1.079781 2.208798 6.611419 2.940091 37 H 4.822888 2.753563 2.729236 4.584729 2.161153 38 H 6.859491 5.077098 4.648592 2.675413 3.403666 39 H 6.179937 5.875690 4.633378 2.675766 3.403989 40 H 3.778713 4.023041 2.686531 4.593563 2.150957 41 H 4.904082 7.143392 6.283378 9.740151 6.905389 42 H 7.650928 10.059243 9.629154 13.898191 10.611103 43 H 6.517837 8.773341 8.654941 13.585794 9.854574 44 H 3.356168 5.095552 4.951177 9.787935 6.059465 45 H 2.579631 3.931036 3.509196 8.029988 4.423503 46 H 2.771818 4.805734 4.202344 8.590471 5.102812 47 H 2.697402 4.501020 4.416694 9.468510 5.611688 48 H 3.440359 5.716461 5.412471 10.249643 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399699 0.000000 24 C 2.789276 2.426749 1.399154 0.000000 25 C 2.414422 2.789179 2.407556 1.386117 0.000000 26 C 8.005841 9.042386 8.997996 7.904701 6.702550 27 C 8.678809 9.581040 9.337511 8.131710 7.056579 28 C 10.062006 10.964332 10.698004 9.472049 8.421341 29 C 10.818297 11.820312 11.680846 10.510343 9.378131 30 C 10.293826 11.396395 11.419525 10.343123 9.121272 31 C 8.937354 10.064366 10.147693 9.121936 7.867672 32 H 7.958766 8.392520 8.116753 7.367789 6.879370 33 H 9.047111 10.005598 10.068152 9.183572 8.136034 34 H 5.091485 5.978192 5.818180 4.709130 3.526668 35 H 6.793395 8.061476 8.385697 7.534678 6.162441 36 H 2.942651 4.262005 5.272424 5.281554 4.281344 37 H 1.084394 2.133392 3.385685 3.873435 3.402006 38 H 2.146829 1.083860 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157055 1.083982 2.147629 40 H 3.395717 3.872731 3.390734 2.142425 1.083568 41 H 8.238917 9.026216 8.650754 7.392213 6.418925 42 H 11.896293 12.887159 12.719681 11.529529 10.419248 43 H 11.021492 12.176235 12.282711 11.252637 9.998044 44 H 6.996777 8.149133 8.469492 7.717621 6.493456 45 H 5.341803 6.429218 6.724734 6.024400 4.851694 46 H 6.461554 7.448714 7.319086 6.159434 4.927948 47 H 6.817014 7.974610 8.117507 7.145043 5.828660 48 H 7.844092 8.946232 8.938051 7.824665 6.542588 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559263 5.492107 6.269280 7.036576 7.090145 33 H 3.050273 3.544644 3.919424 3.900452 3.445960 34 H 3.196754 3.609169 4.993501 5.876992 5.634913 35 H 2.758510 4.040213 4.998745 5.055823 4.099581 36 H 7.296784 8.316049 9.604895 10.031247 9.209544 37 H 8.304568 9.118254 10.487085 11.129006 10.480205 38 H 10.013709 10.597180 11.981357 12.807212 12.337576 39 H 8.131725 8.174289 9.461559 10.592646 10.567055 40 H 5.898142 6.137377 7.480395 8.486068 8.320223 41 H 2.146050 1.081634 2.145981 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752839 3.993135 4.928726 4.988016 4.059294 45 H 3.461362 4.469106 5.690039 6.121690 5.431059 46 H 3.332380 3.678393 4.770563 5.475977 5.248137 47 H 4.010133 4.742976 5.666649 5.989811 5.425338 48 H 2.668733 3.205908 3.956617 4.270777 3.875384 31 32 33 34 35 31 C 0.000000 32 H 6.399152 0.000000 33 H 2.983708 4.162755 0.000000 34 H 4.434742 5.026414 4.940779 0.000000 35 H 2.823937 7.125608 4.717507 3.490636 0.000000 36 H 7.846067 8.836547 8.537620 5.235119 5.212421 37 H 9.101556 8.416497 9.218589 5.621961 6.806316 38 H 10.990902 9.139040 10.837246 6.998911 8.928231 39 H 9.422353 7.415637 9.463919 4.995818 8.072151 40 H 7.124647 6.526299 7.563989 2.752173 5.623869 41 H 3.367026 5.154307 4.127921 3.169636 4.522693 42 H 3.386796 7.794897 4.662444 6.930416 6.063096 43 H 2.135611 7.882652 3.961394 6.556479 4.572286 44 H 2.821866 5.161067 2.695790 3.633810 2.562417 45 H 4.113927 4.605661 3.796528 2.540019 3.070400 46 H 4.258852 7.390174 6.180654 2.647534 3.061408 47 H 4.432544 8.586678 6.758138 3.888600 2.512415 48 H 3.076583 7.833236 5.640899 3.742610 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726896 2.457342 0.000000 39 H 6.291908 4.957376 4.303542 0.000000 40 H 4.747530 4.298137 4.956574 2.472074 0.000000 41 H 8.219128 8.789863 10.064668 7.332307 5.455025 42 H 11.095170 12.212075 13.878569 11.571057 9.507478 43 H 9.719634 11.124183 13.085655 11.528955 9.238505 44 H 5.985624 7.000154 8.945305 8.242334 6.075972 45 H 4.836535 5.447518 7.241204 6.598941 4.561454 46 H 5.816593 6.899043 8.475640 6.380681 4.040617 47 H 5.392990 7.007411 8.908411 7.556049 5.157858 48 H 6.714280 8.125814 9.936721 8.085679 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475960 5.984974 4.539074 0.000000 45 H 4.538468 7.176860 6.087652 1.771928 0.000000 46 H 3.518033 6.435828 6.082550 4.762059 4.411480 47 H 4.911872 6.909236 6.005735 4.906651 4.853120 48 H 3.563963 5.171987 4.573534 4.424022 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318997 0.0729718 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4715976511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4291412430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000012 0.000016 -0.000026 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3673 3560. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002152 0.000001514 2 9 0.000000530 0.000001972 0.000001259 3 9 -0.000001644 -0.000000777 -0.000000828 4 8 -0.000000268 -0.000000596 -0.000000133 5 7 0.000002515 0.000000144 0.000000239 6 7 0.000001510 -0.000001151 -0.000000542 7 7 0.000002250 -0.000000972 -0.000001010 8 7 0.000000285 0.000000705 0.000000427 9 7 -0.000000370 -0.000003080 -0.000002014 10 6 0.000001440 -0.000002746 -0.000000207 11 6 0.000000843 -0.000000843 0.000000273 12 6 0.000000725 0.000000375 -0.000000104 13 6 -0.000000572 0.000000495 -0.000000104 14 6 -0.000000398 0.000000903 0.000001192 15 6 -0.000001345 0.000001833 0.000000604 16 6 -0.000000481 0.000000727 0.000000224 17 6 -0.000000112 0.000001248 0.000001017 18 6 0.000000016 0.000000586 0.000000029 19 6 0.000000512 -0.000002422 -0.000001741 20 6 0.000000299 -0.000000523 -0.000000390 21 6 0.000000512 -0.000000111 -0.000000826 22 6 0.000000810 -0.000001664 -0.000000547 23 6 -0.000000972 -0.000001421 -0.000001308 24 6 -0.000000106 -0.000001608 -0.000000778 25 6 -0.000001429 -0.000000651 -0.000000375 26 6 -0.000000383 0.000000364 0.000000502 27 6 -0.000000717 0.000000108 -0.000000204 28 6 -0.000001337 0.000000410 -0.000000345 29 6 -0.000000445 0.000000661 0.000000308 30 6 -0.000000276 0.000001278 0.000000981 31 6 -0.000000326 0.000001305 0.000000521 32 1 0.000002573 -0.000002259 -0.000000859 33 1 0.000001799 -0.000000030 0.000000360 34 1 -0.000000397 -0.000000327 -0.000000643 35 1 -0.000000239 0.000001882 0.000001127 36 1 0.000000412 0.000001489 0.000000867 37 1 0.000000935 0.000000093 0.000000401 38 1 0.000001062 -0.000001091 -0.000000435 39 1 -0.000001090 -0.000002432 -0.000001485 40 1 -0.000000903 -0.000000984 -0.000000892 41 1 -0.000000998 -0.000000739 -0.000000500 42 1 -0.000001017 0.000000808 0.000000366 43 1 -0.000000181 0.000001810 0.000001120 44 1 0.000001701 0.000000840 0.000000941 45 1 0.000001407 0.000000329 0.000000736 46 1 -0.000002066 0.000000583 0.000000060 47 1 -0.000002233 0.000001832 0.000000742 48 1 -0.000001959 0.000001499 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000746 RMS 0.000000173 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 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -1.98D-09 DEPred=-1.74D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00120 0.00305 0.00490 0.00595 Eigenvalues --- 0.00821 0.00967 0.01090 0.01237 0.01390 Eigenvalues --- 0.01643 0.01728 0.01776 0.01819 0.01940 Eigenvalues --- 0.02013 0.02072 0.02097 0.02150 0.02167 Eigenvalues --- 0.02170 0.02283 0.02346 0.02412 0.02533 Eigenvalues --- 0.02568 0.02667 0.02787 0.03019 0.03114 Eigenvalues --- 0.03262 0.03547 0.03824 0.04499 0.04587 Eigenvalues --- 0.05051 0.05148 0.05308 0.05459 0.05784 Eigenvalues --- 0.06041 0.06220 0.07053 0.07295 0.07884 Eigenvalues --- 0.08237 0.08481 0.08618 0.10381 0.10740 Eigenvalues --- 0.11178 0.11745 0.12434 0.12586 0.13081 Eigenvalues --- 0.13223 0.14074 0.14388 0.14722 0.14808 Eigenvalues --- 0.15345 0.15550 0.15603 0.15909 0.16196 Eigenvalues --- 0.16915 0.17620 0.18523 0.19143 0.19796 Eigenvalues --- 0.20182 0.20415 0.20977 0.21225 0.21416 Eigenvalues --- 0.21902 0.22258 0.22511 0.22682 0.23083 Eigenvalues --- 0.23929 0.24122 0.24665 0.26690 0.26955 Eigenvalues --- 0.27764 0.27955 0.28150 0.28845 0.29463 Eigenvalues --- 0.30288 0.31582 0.32160 0.32856 0.33265 Eigenvalues --- 0.33558 0.34220 0.34411 0.34667 0.34944 Eigenvalues --- 0.35229 0.35347 0.35432 0.35449 0.35542 Eigenvalues --- 0.35667 0.35864 0.36033 0.36519 0.36832 Eigenvalues --- 0.37015 0.37566 0.38525 0.39495 0.40257 Eigenvalues --- 0.41400 0.42007 0.42546 0.42844 0.43520 Eigenvalues --- 0.43909 0.44570 0.45809 0.46431 0.47188 Eigenvalues --- 0.47613 0.48152 0.48515 0.48958 0.49883 Eigenvalues --- 0.50641 0.51463 0.52714 0.54332 0.58618 Eigenvalues --- 0.59664 0.65339 1.23253 Eigenvalue 1 is 8.37D-10 Eigenvector: D91 D67 D5 D62 D7 1 -0.24745 0.24580 -0.22039 -0.18410 -0.18239 A29 D29 D86 D39 D6 1 -0.16561 0.15044 0.14514 -0.14376 -0.13893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-1.36442637D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03392 0.00736 0.46594 0.16367 0.32910 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.301920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927842 6.677458 2 9 0 -2.006637 10.812452 2.835600 3 9 0 2.412496 9.468881 0.000276 4 8 0 1.072992 8.393401 4.471684 5 7 0 1.117142 11.170054 5.084229 6 7 0 2.152182 10.906943 5.913902 7 7 0 2.698853 12.551824 4.461755 8 7 0 -0.511449 7.358178 6.486305 9 7 0 3.789856 4.281558 11.978325 10 6 0 3.071496 11.760089 5.502122 11 6 0 1.463210 12.146021 4.227220 12 6 0 -0.104858 10.396231 5.145459 13 6 0 -0.064429 9.169055 4.193657 14 6 0 -1.365219 8.319596 4.372332 15 6 0 -1.373920 7.104416 3.433677 16 6 0 -1.499467 7.859425 5.800519 17 6 0 -2.209285 7.235684 8.040671 18 6 0 -0.890994 7.007045 7.765401 19 6 0 2.997837 4.743926 11.268243 20 6 0 0.109624 6.428805 8.681403 21 6 0 -0.108413 6.398258 10.064244 22 6 0 0.832817 5.843351 10.916332 23 6 0 2.017464 5.315883 10.389508 24 6 0 2.251195 5.348624 9.010404 25 6 0 1.300494 5.902359 8.167275 26 6 0 0.062701 9.652301 2.751559 27 6 0 1.188242 9.325196 1.997434 28 6 0 1.313643 9.799299 0.701838 29 6 0 0.353454 10.599915 0.105918 30 6 0 -0.775104 10.932391 0.846873 31 6 0 -0.898904 10.457697 2.141347 32 1 0 4.042810 11.817531 5.972727 33 1 0 0.793201 12.525521 3.469265 34 1 0 0.904153 7.946050 5.320584 35 1 0 -2.219750 8.957267 4.136015 36 1 0 -2.757813 7.022089 8.945890 37 1 0 -1.011559 6.825379 10.485914 38 1 0 0.658239 5.825181 11.985886 39 1 0 3.169855 4.940073 8.605232 40 1 0 1.475265 5.923999 7.098113 41 1 0 1.961439 8.705071 2.430500 42 1 0 0.486021 10.953347 -0.909340 43 1 0 -1.558337 11.555696 0.432436 44 1 0 -0.946314 11.045132 4.900984 45 1 0 -0.210036 10.061586 6.177801 46 1 0 -0.494869 6.482321 3.614817 47 1 0 -2.270635 6.503221 3.600057 48 1 0 -1.365143 7.426840 2.390109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649059 4.244137 4.790034 0.000000 5 N 5.472006 3.865515 5.515298 2.843759 0.000000 6 N 5.994167 5.175002 6.091531 3.092335 1.352366 7 N 7.660726 5.273654 5.430592 4.464976 2.190564 8 N 2.553176 5.243591 7.421125 2.764206 4.375903 9 N 9.348823 12.642837 13.125514 8.979880 10.105609 10 C 7.269426 5.813414 5.996184 4.048507 2.083813 11 C 6.607095 3.969237 5.092669 3.780766 1.344149 12 C 4.096439 3.020836 5.802582 2.419222 1.447700 13 C 4.035577 2.883963 4.879498 1.404516 2.488619 14 C 2.848939 2.997881 5.891253 2.441351 3.846300 15 C 3.717698 3.808879 5.631685 2.954034 5.045704 16 C 1.733227 4.215250 7.178901 2.944228 4.280185 17 C 1.717993 6.318790 9.539182 4.985110 5.940113 18 C 2.539594 6.326826 8.790385 4.077719 5.343402 19 C 8.191562 11.531749 12.232535 7.950906 9.114503 20 C 3.986054 7.607124 9.481943 4.744412 6.036075 21 C 4.704282 8.679957 10.819758 6.054175 7.005182 22 C 6.078598 9.902156 11.610347 6.934978 7.903673 23 C 6.760584 10.171882 11.195517 6.736749 7.951597 24 C 6.292507 9.279588 9.908832 5.590957 7.112663 25 C 4.975485 7.966987 8.980897 4.462559 6.106341 26 C 5.265283 2.373851 3.622808 2.358888 2.976032 27 C 6.429406 3.622389 2.346931 2.646402 3.596785 28 C 7.599789 4.074760 1.344933 4.030658 4.595969 29 C 7.843677 3.614742 2.351606 4.944326 5.068713 30 C 6.923995 2.342241 3.608238 4.795955 4.646748 31 C 5.600119 1.354588 4.065380 3.685128 3.637643 32 H 8.070173 6.888219 6.621500 4.774685 3.125411 33 H 6.765043 3.342937 4.898882 4.261168 2.133152 34 H 4.126566 4.781642 5.735834 0.974299 3.239665 35 H 2.848935 2.275567 6.230874 3.357494 4.114654 36 H 2.453863 7.229576 10.618046 6.047651 6.865371 37 H 4.432326 8.684137 11.342877 6.555532 7.251604 38 H 6.777277 10.756494 12.649459 7.951792 8.741346 39 H 7.114967 9.724688 9.753408 5.780011 7.444714 40 H 4.914970 7.361361 7.988985 3.627381 5.630726 41 H 6.571630 4.511184 2.587054 2.247868 3.719040 42 H 8.877846 4.500863 2.596602 5.987761 6.030600 43 H 7.363398 2.555108 4.506559 5.765374 5.380156 44 H 4.130607 2.333289 6.146796 3.360591 2.075339 45 H 3.542162 3.868059 6.737269 2.709214 2.045972 46 H 4.208268 4.652167 5.516994 2.616226 5.170358 47 H 3.467222 4.384468 6.609484 3.938572 5.954756 48 H 4.613241 3.474528 4.914447 3.348388 5.237526 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473959 6.432636 0.000000 9 N 9.129892 11.228821 7.624244 0.000000 10 C 1.320060 1.359438 5.760462 9.918955 0.000000 11 C 2.203382 1.321551 5.650326 11.284622 2.088278 12 C 2.438352 3.602058 3.345587 9.962232 3.475131 13 C 3.300433 4.376154 2.955561 9.967155 4.273120 14 C 4.630649 5.868256 2.474294 10.036517 5.726941 15 C 5.748401 6.878857 3.182262 10.375168 6.761322 16 C 4.757601 6.437141 1.302971 8.885008 6.016471 17 C 6.084709 8.072162 2.305148 7.760262 7.402778 18 C 5.281873 7.385504 1.379651 6.862023 6.589020 19 C 8.207733 10.362478 6.482001 1.159868 9.081856 20 C 5.646665 7.874065 2.463315 5.387436 6.877725 21 C 6.531758 8.782653 3.726329 4.831214 7.724895 22 C 7.239130 9.494592 4.871026 3.508718 8.326653 23 C 7.163041 9.378774 5.079504 2.595291 8.156305 24 C 6.363414 8.530926 4.247538 3.509225 7.354442 25 C 5.554181 7.739617 2.868485 4.831979 6.674765 26 C 3.992552 4.275664 4.420518 11.307952 4.589250 27 C 4.332415 4.331969 5.187299 11.481501 4.664567 28 C 5.394036 4.861293 6.538355 12.795947 5.475168 29 C 6.087886 5.318285 7.208762 13.881085 6.152460 30 C 5.851874 5.268616 6.681894 13.747060 6.095306 31 C 4.872691 4.765870 5.351243 12.525785 5.362379 32 H 2.099311 2.151382 6.394597 9.639610 1.080842 33 H 3.231543 2.148775 6.124221 12.220760 3.147860 34 H 3.267489 5.017139 1.925728 8.129040 4.390583 35 H 5.106457 6.100786 3.316511 10.930665 6.141607 36 H 6.956515 8.969986 3.347934 7.718687 8.263717 37 H 6.897225 9.102187 4.065815 5.634882 8.115471 38 H 8.057615 10.296814 5.827833 3.491397 9.115159 39 H 6.624384 8.679229 4.887646 3.492248 7.493436 40 H 5.166266 7.237100 2.525512 5.645477 6.257402 41 H 4.125374 4.412175 4.937495 10.680428 4.472161 42 H 7.023879 6.024982 8.283463 14.883548 6.960054 43 H 6.650962 5.945699 7.440730 14.656868 6.868686 44 H 3.262786 3.968663 4.036828 10.875017 4.124964 45 H 2.522765 4.196157 2.737598 9.113394 3.756315 46 H 5.645348 6.910574 3.002140 9.651450 6.643472 47 H 6.656421 7.875527 3.486562 10.576422 7.732455 48 H 6.074521 6.860994 4.184774 11.331403 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346211 1.553551 0.000000 14 C 4.760524 2.549245 1.563829 0.000000 15 C 5.839246 3.921322 2.560288 1.535518 0.000000 16 C 5.443127 2.968067 2.521204 1.506485 2.487518 17 C 7.220875 4.774927 4.810182 3.917145 4.683958 18 C 6.668589 4.355306 4.256155 3.668869 4.359649 19 C 10.330639 8.891780 8.888701 8.909280 9.277101 20 C 7.372821 5.318776 5.261096 4.931363 5.495087 21 C 8.341320 6.338631 6.491767 6.137504 6.787090 22 C 9.212235 7.410191 7.553789 7.333968 7.902538 23 C 9.215844 7.603568 7.587476 7.528031 7.942539 24 C 8.348915 6.779906 6.569540 6.589146 6.879255 25 C 7.384702 5.594754 5.322025 5.229785 5.568158 26 C 3.218328 2.512422 1.526216 2.538103 3.003478 27 C 3.606190 3.567812 2.533172 3.629261 3.682299 28 C 4.237663 4.702578 3.806454 4.778949 4.684904 29 C 4.539507 5.064436 4.351045 5.133808 5.126042 30 C 4.231984 4.383439 3.849075 4.427617 4.658704 31 C 3.575036 3.107889 2.562991 3.125095 3.624948 32 H 3.131939 4.461795 5.200858 6.636535 7.615852 33 H 1.080476 2.854823 3.539228 4.812911 5.838327 34 H 4.375813 2.655590 1.924540 2.487724 3.075448 35 H 4.872438 2.749975 2.166468 1.092104 2.154476 36 H 8.144787 5.732912 5.869199 4.953814 5.683875 37 H 8.579333 6.487954 6.781030 6.303462 7.067051 38 H 10.039815 8.262461 8.510145 8.263334 8.882927 39 H 8.602634 7.243165 6.914252 7.064384 7.216319 40 H 6.852425 5.129377 4.619190 4.608375 4.789502 41 H 3.913639 3.807966 2.725462 3.871170 3.833155 42 H 5.362986 6.109019 5.433901 6.185451 6.093886 43 H 4.886574 5.066512 4.698361 5.102197 5.371718 44 H 2.733444 1.090361 2.190364 2.807757 4.226710 45 H 3.308985 1.090311 2.180513 2.762009 4.198774 46 H 6.023837 4.220625 2.781884 2.169544 1.092037 47 H 6.795301 4.715335 3.510894 2.171498 1.092344 48 H 5.800450 4.242353 2.824882 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734862 6.613638 5.702159 0.000000 20 C 3.596574 2.537505 1.474672 4.227568 0.000000 21 C 4.716926 3.034764 2.503544 3.719572 1.400258 22 C 5.972910 4.411622 3.775457 2.453546 2.420883 23 C 6.316426 5.202700 4.266743 1.435423 2.792145 24 C 5.538497 4.939358 3.764803 2.453767 2.421024 25 C 4.155890 3.756639 2.486856 3.720073 1.399873 26 C 3.866643 6.243130 5.748524 10.258708 6.749532 27 C 4.882184 7.240854 6.554883 10.498122 7.363962 28 C 6.137853 8.534730 7.908921 11.833943 8.745476 29 C 6.585748 8.991440 8.551319 12.879552 9.539211 30 C 5.874217 8.214210 7.955363 12.693980 9.079917 31 C 4.527828 6.848393 6.598261 11.451288 7.747350 32 H 6.812716 8.022370 7.120175 8.897772 7.200364 33 H 5.697677 7.608880 7.193531 11.235555 8.050069 34 H 2.452597 4.194877 3.175125 7.071900 3.772057 35 H 2.120056 4.267353 4.329134 9.790002 5.699093 36 H 3.489688 1.079781 2.208799 6.611419 2.940091 37 H 4.822886 2.753563 2.729235 4.584729 2.161153 38 H 6.859491 5.077099 4.648593 2.675415 3.403667 39 H 6.179936 5.875688 4.633377 2.675760 3.403988 40 H 3.778711 4.023040 2.686530 4.593559 2.150956 41 H 4.904082 7.143393 6.283378 9.740149 6.905389 42 H 7.650930 10.059244 9.629154 13.898189 10.611103 43 H 6.517837 8.773339 8.654938 13.585788 9.854570 44 H 3.356169 5.095550 4.951171 9.787927 6.059459 45 H 2.579630 3.931031 3.509189 8.029979 4.423495 46 H 2.771810 4.805722 4.202333 8.590457 5.102800 47 H 2.697410 4.501035 4.416711 9.468526 5.611706 48 H 3.440359 5.716465 5.412469 10.249629 6.538455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426749 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005838 9.042384 8.997994 7.904701 6.702550 27 C 8.678807 9.581040 9.337511 8.131713 7.056582 28 C 10.062006 10.964334 10.698006 9.472053 8.421345 29 C 10.818294 11.820311 11.680845 10.510345 9.378133 30 C 10.293821 11.396392 11.419522 10.343122 9.121272 31 C 8.937349 10.064363 10.147690 9.121935 7.867672 32 H 7.958749 8.392504 8.116737 7.367777 6.879361 33 H 9.047099 10.005588 10.068142 9.183563 8.136026 34 H 5.091489 5.978197 5.818182 4.709132 3.526671 35 H 6.793391 8.061473 8.385693 7.534675 6.162438 36 H 2.942652 4.262005 5.272423 5.281553 4.281342 37 H 1.084394 2.133392 3.385684 3.873434 3.402005 38 H 2.146831 1.083860 2.157615 3.408534 3.873014 39 H 3.873249 3.408642 2.157053 1.083981 2.147629 40 H 3.395717 3.872731 3.390733 2.142424 1.083568 41 H 8.238915 9.026217 8.650755 7.392215 6.418928 42 H 11.896291 12.887159 12.719681 11.529531 10.419251 43 H 11.021486 12.176230 12.282708 11.252636 9.998043 44 H 6.996768 8.149126 8.469485 7.717616 6.493452 45 H 5.341792 6.429210 6.724726 6.024393 4.851689 46 H 6.461542 7.448702 7.319074 6.159424 4.927937 47 H 6.817032 7.974630 8.117525 7.145061 5.828677 48 H 7.844087 8.946226 8.938041 7.824653 6.542577 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443025 2.785963 2.380713 1.390395 0.000000 31 C 1.394885 2.378959 2.720485 2.394076 1.384314 32 H 5.559264 5.492108 6.269281 7.036575 7.090145 33 H 3.050267 3.544633 3.919413 3.900441 3.445952 34 H 3.196752 3.609165 4.993498 5.876989 5.634911 35 H 2.758509 4.040211 4.998745 5.055823 4.099581 36 H 7.296784 8.316050 9.604897 10.031247 9.209542 37 H 8.304563 9.118251 10.487082 11.129002 10.480198 38 H 10.013706 10.597178 11.981356 12.807209 12.337572 39 H 8.131728 8.174295 9.461566 10.592651 10.567058 40 H 5.898145 6.137381 7.480401 8.486073 8.320225 41 H 2.146050 1.081635 2.145983 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752837 3.993133 4.928724 4.988012 4.059290 45 H 3.461363 4.469107 5.690040 6.121689 5.431058 46 H 3.332398 3.678414 4.770588 5.476003 5.248159 47 H 4.010126 4.742970 5.666643 5.989803 5.425327 48 H 2.668719 3.205889 3.956604 4.270774 3.875385 31 32 33 34 35 31 C 0.000000 32 H 6.399153 0.000000 33 H 2.983703 4.162755 0.000000 34 H 4.434741 5.026413 4.940774 0.000000 35 H 2.823937 7.125607 4.717506 3.490635 0.000000 36 H 7.846065 8.836540 8.537617 5.235126 5.212420 37 H 9.101550 8.416477 9.218576 5.621965 6.806312 38 H 10.990898 9.139019 10.837232 6.998915 8.928228 39 H 9.422355 7.415630 9.463914 4.995820 8.072149 40 H 7.124649 6.526294 7.563984 2.752176 5.623867 41 H 3.367026 5.154308 4.127911 3.169630 4.522689 42 H 3.386795 7.794896 4.662432 6.930413 6.063096 43 H 2.135610 7.882654 3.961391 6.556477 4.572285 44 H 2.821865 5.161065 2.695790 3.633813 2.562420 45 H 4.113927 4.605660 3.796528 2.540026 3.070401 46 H 4.258870 7.390179 6.180662 2.647529 3.061408 47 H 4.432533 8.586678 6.758128 3.888605 2.512405 48 H 3.076581 7.833217 5.640885 3.742589 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726899 2.457344 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747529 4.298136 4.956574 2.472075 0.000000 41 H 8.219129 8.789861 10.064666 7.332312 5.455029 42 H 11.095171 12.212071 13.878566 11.571064 9.507484 43 H 9.719631 11.124175 13.085649 11.528958 9.238506 44 H 5.985622 7.000144 8.945296 8.242333 6.075971 45 H 4.836531 5.447505 7.241194 6.598939 4.561452 46 H 5.816580 6.899031 8.475629 6.380672 4.040607 47 H 5.393004 7.007430 8.908432 7.556066 5.157873 48 H 6.714285 8.125813 9.936716 8.085665 5.700154 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475958 5.984970 4.539071 0.000000 45 H 4.538469 7.176858 6.087651 1.771928 0.000000 46 H 3.518050 6.435854 6.082569 4.762066 4.411481 47 H 4.911868 6.909228 6.005721 4.906647 4.853122 48 H 3.563938 5.171985 4.573539 4.424019 4.756340 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729718 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4722465659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297901357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3665 3477. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 0.000002109 0.000001190 2 9 0.000000308 0.000001720 0.000001238 3 9 -0.000001461 -0.000000475 -0.000000703 4 8 -0.000000527 -0.000000420 -0.000000257 5 7 0.000001598 -0.000000719 0.000000032 6 7 0.000001491 -0.000000962 -0.000000922 7 7 0.000002769 -0.000001449 -0.000000454 8 7 -0.000000661 0.000000209 -0.000000276 9 7 -0.000000356 -0.000002838 -0.000002217 10 6 0.000002000 -0.000001881 -0.000000349 11 6 0.000001535 -0.000000514 0.000000265 12 6 0.000001045 0.000000194 0.000000782 13 6 -0.000000335 0.000000638 0.000000322 14 6 -0.000000751 0.000000565 0.000001016 15 6 -0.000001535 0.000001409 0.000000545 16 6 0.000000260 0.000001428 0.000000508 17 6 0.000000087 0.000001147 0.000000535 18 6 -0.000000103 0.000000749 0.000000579 19 6 0.000000607 -0.000002914 -0.000000820 20 6 0.000000009 -0.000000204 0.000000040 21 6 0.000000578 -0.000000510 0.000000225 22 6 0.000000587 -0.000000722 -0.000000726 23 6 -0.000000695 -0.000001610 -0.000001606 24 6 -0.000000616 -0.000001822 -0.000001300 25 6 -0.000000271 -0.000001014 -0.000000719 26 6 -0.000000379 0.000000628 0.000000418 27 6 -0.000000281 -0.000000014 -0.000000815 28 6 -0.000001368 -0.000000339 0.000000401 29 6 -0.000001092 0.000000680 0.000000297 30 6 -0.000000111 0.000001358 0.000000323 31 6 -0.000000173 0.000001554 0.000001053 32 1 0.000002349 -0.000002291 -0.000001001 33 1 0.000001485 0.000000044 0.000000358 34 1 -0.000000436 -0.000000374 -0.000000032 35 1 -0.000000276 0.000002140 0.000000953 36 1 0.000000468 0.000001437 0.000001019 37 1 0.000000978 0.000000040 0.000000291 38 1 0.000000807 -0.000001247 -0.000000519 39 1 -0.000000964 -0.000002241 -0.000001656 40 1 -0.000000999 -0.000000981 -0.000000891 41 1 -0.000001244 -0.000000486 -0.000000811 42 1 -0.000001024 0.000000811 0.000000278 43 1 0.000000014 0.000001935 0.000001171 44 1 0.000001387 0.000000893 0.000000822 45 1 0.000001336 0.000000306 0.000000229 46 1 -0.000002197 0.000000814 -0.000000017 47 1 -0.000002069 0.000001835 0.000000774 48 1 -0.000002016 0.000001385 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002914 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000665 RMS 0.000000142 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 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 5.18D-11 DEPred=-2.30D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00290 0.00476 0.00584 0.00625 Eigenvalues --- 0.00951 0.01072 0.01203 0.01405 0.01572 Eigenvalues --- 0.01625 0.01763 0.01780 0.01911 0.01927 Eigenvalues --- 0.02038 0.02089 0.02121 0.02170 0.02200 Eigenvalues --- 0.02284 0.02297 0.02354 0.02425 0.02540 Eigenvalues --- 0.02615 0.02770 0.02885 0.03143 0.03257 Eigenvalues --- 0.03371 0.03573 0.04239 0.04724 0.04763 Eigenvalues --- 0.05200 0.05241 0.05434 0.05493 0.05619 Eigenvalues --- 0.06250 0.06394 0.07262 0.07386 0.07879 Eigenvalues --- 0.08200 0.08651 0.08879 0.10575 0.10900 Eigenvalues --- 0.11394 0.11909 0.12470 0.12992 0.13344 Eigenvalues --- 0.13527 0.14237 0.14409 0.14847 0.15084 Eigenvalues --- 0.15395 0.15625 0.15721 0.16129 0.16676 Eigenvalues --- 0.16997 0.18181 0.18454 0.18987 0.19506 Eigenvalues --- 0.20281 0.20635 0.20931 0.21205 0.21702 Eigenvalues --- 0.21917 0.22331 0.22401 0.22647 0.23051 Eigenvalues --- 0.23758 0.24451 0.24790 0.26912 0.27181 Eigenvalues --- 0.27807 0.28043 0.28331 0.28910 0.29531 Eigenvalues --- 0.30498 0.31745 0.32976 0.33080 0.33329 Eigenvalues --- 0.33630 0.34296 0.34490 0.34831 0.35020 Eigenvalues --- 0.35048 0.35362 0.35455 0.35526 0.35693 Eigenvalues --- 0.35861 0.35997 0.36070 0.36516 0.36801 Eigenvalues --- 0.37440 0.37695 0.38251 0.40077 0.40237 Eigenvalues --- 0.41181 0.41899 0.42474 0.43391 0.43519 Eigenvalues --- 0.43959 0.44911 0.45795 0.46420 0.47186 Eigenvalues --- 0.47906 0.48208 0.48576 0.49500 0.50222 Eigenvalues --- 0.50754 0.51937 0.52589 0.54166 0.58812 Eigenvalues --- 0.60052 0.63591 1.23459 Eigenvalue 1 is 1.30D-09 Eigenvector: D55 D58 D5 D6 D56 1 0.22952 0.22193 -0.21440 -0.19937 0.18938 D59 D36 D33 D54 D7 1 0.18178 0.17808 0.17116 0.17104 -0.16845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-1.03986333D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05102 0.02493 0.00708 0.64623 0.27074 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 -0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 -0.00001 0.00000 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00001 -0.00398 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00001 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.840047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927847 6.677461 2 9 0 -2.006634 10.812453 2.835595 3 9 0 2.412502 9.468877 0.000281 4 8 0 1.072987 8.393401 4.471688 5 7 0 1.117140 11.170049 5.084233 6 7 0 2.152176 10.906935 5.913908 7 7 0 2.698857 12.551814 4.461765 8 7 0 -0.511454 7.358176 6.486302 9 7 0 3.789873 4.281585 11.978321 10 6 0 3.071494 11.760077 5.502133 11 6 0 1.463211 12.146016 4.227227 12 6 0 -0.104863 10.396232 5.145459 13 6 0 -0.064433 9.169055 4.193658 14 6 0 -1.365225 8.319597 4.372331 15 6 0 -1.373930 7.104417 3.433674 16 6 0 -1.499472 7.859425 5.800517 17 6 0 -2.209286 7.235687 8.040673 18 6 0 -0.890995 7.007047 7.765400 19 6 0 2.997850 4.743943 11.268239 20 6 0 0.109625 6.428806 8.681400 21 6 0 -0.108412 6.398256 10.064242 22 6 0 0.832822 5.843352 10.916328 23 6 0 2.017470 5.315889 10.389502 24 6 0 2.251197 5.348626 9.010398 25 6 0 1.300494 5.902360 8.167269 26 6 0 0.062703 9.652301 2.751560 27 6 0 1.188245 9.325195 1.997437 28 6 0 1.313648 9.799295 0.701841 29 6 0 0.353461 10.599911 0.105918 30 6 0 -0.775096 10.932392 0.846871 31 6 0 -0.898899 10.457699 2.141346 32 1 0 4.042807 11.817521 5.972743 33 1 0 0.793205 12.525522 3.469273 34 1 0 0.904143 7.946049 5.320586 35 1 0 -2.219756 8.957270 4.136015 36 1 0 -2.757812 7.022090 8.945892 37 1 0 -1.011558 6.825373 10.485913 38 1 0 0.658244 5.825181 11.985883 39 1 0 3.169857 4.940075 8.605223 40 1 0 1.475263 5.923997 7.098107 41 1 0 1.961441 8.705070 2.430503 42 1 0 0.486030 10.953343 -0.909340 43 1 0 -1.558326 11.555701 0.432433 44 1 0 -0.946315 11.045134 4.900976 45 1 0 -0.210049 10.061588 6.177800 46 1 0 -0.494876 6.482325 3.614807 47 1 0 -2.270640 6.503219 3.600063 48 1 0 -1.365164 7.426837 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.728001 5.419684 0.000000 4 O 4.649054 4.244135 4.790035 0.000000 5 N 5.471999 3.865515 5.515299 2.843754 0.000000 6 N 5.994155 5.175001 6.091533 3.092329 1.352364 7 N 7.660718 5.273656 5.430593 4.464970 2.190564 8 N 2.553175 5.243592 7.421122 2.764201 4.375898 9 N 9.348825 12.642831 13.125494 8.979868 10.105587 10 C 7.269416 5.813416 5.996187 4.048501 2.083813 11 C 6.607089 3.969239 5.092672 3.780762 1.344149 12 C 4.096435 3.020835 5.802584 2.419221 1.447699 13 C 4.035575 2.883962 4.879499 1.404516 2.488617 14 C 2.848940 2.997881 5.891255 2.441351 3.846299 15 C 3.717700 3.808877 5.631689 2.954040 5.045705 16 C 1.733227 4.215252 7.178901 2.944224 4.280181 17 C 1.717994 6.318794 9.539181 4.985104 5.940105 18 C 2.539594 6.326827 8.790380 4.077712 5.343393 19 C 8.191564 11.531746 12.232519 7.950896 9.114485 20 C 3.986055 7.607125 9.481935 4.744404 6.036065 21 C 4.704283 8.679961 10.819752 6.054168 7.005174 22 C 6.078598 9.902158 11.610337 6.934970 7.903662 23 C 6.760585 10.171880 11.195503 6.736739 7.951583 24 C 6.292508 9.279586 9.908819 5.590949 7.112652 25 C 4.975486 7.966986 8.980886 4.462551 6.106331 26 C 5.265285 2.373851 3.622808 2.358887 2.976031 27 C 6.429407 3.622389 2.346930 2.646402 3.596784 28 C 7.599790 4.074760 1.344933 4.030659 4.595970 29 C 7.843680 3.614742 2.351605 4.944326 5.068717 30 C 6.923999 2.342241 3.608237 4.795955 4.646749 31 C 5.600123 1.354588 4.065379 3.685126 3.637642 32 H 8.070162 6.888221 6.621506 4.774683 3.125412 33 H 6.765040 3.342940 4.898888 4.261167 2.133152 34 H 4.126557 4.781639 5.735835 0.974299 3.239662 35 H 2.848934 2.275570 6.230879 3.357495 4.114654 36 H 2.453864 7.229582 10.618045 6.047645 6.865364 37 H 4.432327 8.684143 11.342874 6.555527 7.251600 38 H 6.777277 10.756497 12.649450 7.951784 8.741336 39 H 7.114968 9.724685 9.753393 5.780003 7.444702 40 H 4.914972 7.361360 7.988975 3.627376 5.630720 41 H 6.571631 4.511185 2.587052 2.247872 3.719039 42 H 8.877850 4.500863 2.596602 5.987762 6.030604 43 H 7.363405 2.555110 4.506558 5.765373 5.380157 44 H 4.130609 2.333284 6.146792 3.360589 2.075339 45 H 3.542151 3.868054 6.737271 2.709215 2.045972 46 H 4.208274 4.652161 5.516986 2.616228 5.170355 47 H 3.467221 4.384474 6.609492 3.938573 5.954756 48 H 4.613242 3.474528 4.914463 3.348405 5.237538 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473952 6.432629 0.000000 9 N 9.129864 11.228786 7.624244 0.000000 10 C 1.320060 1.359439 5.760455 9.918918 0.000000 11 C 2.203381 1.321552 5.650322 11.284596 2.088279 12 C 2.438351 3.602057 3.345588 9.962223 3.475131 13 C 3.300430 4.376152 2.955559 9.967147 4.273119 14 C 4.630646 5.868255 2.474294 10.036517 5.726940 15 C 5.748401 6.878858 3.182263 10.375174 6.761323 16 C 4.757594 6.437137 1.302970 8.885008 6.016465 17 C 6.084697 8.072153 2.305148 7.760264 7.402765 18 C 5.281859 7.385492 1.379650 6.862024 6.589006 19 C 8.207709 10.362449 6.482002 1.159867 9.081825 20 C 5.646650 7.874050 2.463315 5.387437 6.877707 21 C 6.531746 8.782641 3.726331 4.831213 7.724880 22 C 7.239114 9.494575 4.871027 3.508717 8.326632 23 C 7.163022 9.378751 5.079505 2.595292 8.156280 24 C 6.363399 8.530907 4.247539 3.509226 7.354421 25 C 5.554167 7.739601 2.868485 4.831980 6.674747 26 C 3.992549 4.275661 4.420516 11.307940 4.589248 27 C 4.332414 4.331966 5.187297 11.481486 4.664567 28 C 5.394037 4.861295 6.538352 12.795930 5.475171 29 C 6.087889 5.318290 7.208760 13.881071 6.152466 30 C 5.851874 5.268617 6.681894 13.747049 6.095309 31 C 4.872689 4.765869 5.351243 12.525775 5.362379 32 H 2.099313 2.151382 6.394590 9.639568 1.080843 33 H 3.231543 2.148776 6.124219 12.220737 3.147861 34 H 3.267486 5.017135 1.925721 8.129033 4.390579 35 H 5.106454 6.100787 3.316511 10.930665 6.141607 36 H 6.956502 8.969977 3.347934 7.718690 8.263705 37 H 6.897216 9.102179 4.065818 5.634881 8.115460 38 H 8.057601 10.296798 5.827834 3.491396 9.115140 39 H 6.624369 8.679209 4.887647 3.492251 7.493415 40 H 5.166257 7.237088 2.525514 5.645479 6.257390 41 H 4.125373 4.412170 4.937493 10.680412 4.472159 42 H 7.023881 6.024987 8.283461 14.883533 6.960060 43 H 6.650961 5.945701 7.440731 14.656859 6.868687 44 H 3.262786 3.968661 4.036833 10.875012 4.124963 45 H 2.522767 4.196157 2.737600 9.113390 3.756317 46 H 5.645345 6.910569 3.002145 9.651461 6.643468 47 H 6.656418 7.875528 3.486555 10.576421 7.732454 48 H 6.074533 6.861008 4.184779 11.331413 6.938706 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346210 1.553551 0.000000 14 C 4.760524 2.549245 1.563830 0.000000 15 C 5.839248 3.921324 2.560291 1.535518 0.000000 16 C 5.443124 2.968067 2.521203 1.506485 2.487518 17 C 7.220869 4.774924 4.810180 3.917146 4.683961 18 C 6.668581 4.355304 4.256152 3.668869 4.359651 19 C 10.330618 8.891773 8.888695 8.909281 9.277107 20 C 7.372811 5.318773 5.261092 4.931364 5.495090 21 C 8.341312 6.338631 6.491766 6.137506 6.787093 22 C 9.212223 7.410189 7.553785 7.333969 7.902541 23 C 9.215828 7.603563 7.587470 7.528031 7.942542 24 C 8.348901 6.779904 6.569536 6.589146 6.879258 25 C 7.384691 5.594752 5.322022 5.229786 5.568160 26 C 3.218327 2.512422 1.526216 2.538105 3.003482 27 C 3.606190 3.567814 2.533174 3.629264 3.682305 28 C 4.237666 4.702579 3.806454 4.778950 4.684907 29 C 4.539513 5.064437 4.351046 5.133809 5.126043 30 C 4.231987 4.383439 3.849075 4.427619 4.658706 31 C 3.575036 3.107888 2.562990 3.125097 3.624950 32 H 3.131940 4.461796 5.200859 6.636535 7.615855 33 H 1.080476 2.854821 3.539229 4.812914 5.838332 34 H 4.375811 2.655590 1.924539 2.487721 3.075450 35 H 4.872440 2.749974 2.166470 1.092105 2.154476 36 H 8.144781 5.732910 5.869198 4.953816 5.683877 37 H 8.579329 6.487956 6.781030 6.303465 7.067054 38 H 10.039804 8.262459 8.510143 8.263336 8.882930 39 H 8.602620 7.243163 6.914247 7.064384 7.216322 40 H 6.852418 5.129378 4.619188 4.608376 4.789505 41 H 3.913638 3.807969 2.725466 3.871175 3.833163 42 H 5.362991 6.109020 5.433901 6.185452 6.093886 43 H 4.886576 5.066511 4.698362 5.102200 5.371720 44 H 2.733441 1.090361 2.190362 2.807758 4.226710 45 H 3.308984 1.090311 2.180513 2.762007 4.198774 46 H 6.023833 4.220625 2.781883 2.169544 1.092037 47 H 6.795304 4.715336 3.510896 2.171498 1.092344 48 H 5.800464 4.242363 2.824895 2.173992 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734864 6.613640 5.702161 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716928 3.034764 2.503545 3.719573 1.400259 22 C 5.972911 4.411622 3.775458 2.453546 2.420883 23 C 6.316426 5.202700 4.266743 1.435425 2.792145 24 C 5.538498 4.939359 3.764804 2.453769 2.421024 25 C 4.155891 3.756640 2.486857 3.720075 1.399873 26 C 3.866644 6.243130 5.748522 10.258698 6.749528 27 C 4.882184 7.240854 6.554880 10.498110 7.363956 28 C 6.137853 8.534729 7.908917 11.833930 8.745469 29 C 6.585749 8.991441 8.551317 12.879541 9.539207 30 C 5.874219 8.214214 7.955363 12.693972 9.079915 31 C 4.527830 6.848396 6.598261 11.451281 7.747348 32 H 6.812711 8.022356 7.120160 8.897737 7.200346 33 H 5.697677 7.608877 7.193526 11.235538 8.050062 34 H 2.452590 4.194868 3.175116 7.071893 3.772049 35 H 2.120056 4.267354 4.329135 9.790002 5.699093 36 H 3.489690 1.079781 2.208799 6.611422 2.940092 37 H 4.822889 2.753563 2.729237 4.584729 2.161154 38 H 6.859492 5.077099 4.648594 2.675414 3.403668 39 H 6.179936 5.875689 4.633378 2.675763 3.403989 40 H 3.778713 4.023041 2.686532 4.593561 2.150957 41 H 4.904083 7.143392 6.283375 9.740136 6.905383 42 H 7.650930 10.059246 9.629152 13.898177 10.611098 43 H 6.517840 8.773345 8.654940 13.585782 9.854571 44 H 3.356173 5.095555 4.951175 9.787925 6.059463 45 H 2.579627 3.931026 3.509186 8.029978 4.423495 46 H 2.771813 4.805730 4.202341 8.590467 5.102808 47 H 2.697405 4.501032 4.416706 9.468525 5.611700 48 H 3.440362 5.716468 5.412473 10.249639 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414422 2.789180 2.407555 1.386118 0.000000 26 C 8.005836 9.042379 8.997986 7.904693 6.702544 27 C 8.678803 9.581032 9.337500 8.131702 7.056574 28 C 10.062001 10.964326 10.697994 9.472042 8.421336 29 C 10.818292 11.820305 11.680836 10.510336 9.378126 30 C 10.293822 11.396389 11.419516 10.343116 9.121268 31 C 8.937350 10.064361 10.147685 9.121930 7.867668 32 H 7.958731 8.392481 8.116709 7.367755 6.879343 33 H 9.047094 10.005579 10.068129 9.183553 8.136018 34 H 5.091483 5.978190 5.818174 4.709126 3.526665 35 H 6.793393 8.061474 8.385692 7.534675 6.162438 36 H 2.942652 4.262006 5.272424 5.281554 4.281343 37 H 1.084394 2.133392 3.385684 3.873435 3.402007 38 H 2.146830 1.083861 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147630 40 H 3.395718 3.872731 3.390733 2.142424 1.083568 41 H 8.238911 9.026209 8.650743 7.392204 6.418919 42 H 11.896288 12.887153 12.719671 11.529521 10.419243 43 H 11.021489 12.176230 12.282703 11.252631 9.998040 44 H 6.996775 8.149130 8.469486 7.717618 6.493454 45 H 5.341794 6.429211 6.724727 6.024397 4.851692 46 H 6.461550 7.448710 7.319081 6.159431 4.927943 47 H 6.817027 7.974624 8.117520 7.145055 5.828671 48 H 7.844093 8.946232 8.938047 7.824661 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825230 2.428912 1.384943 0.000000 30 C 2.443026 2.785964 2.380712 1.390395 0.000000 31 C 1.394885 2.378960 2.720484 2.394076 1.384314 32 H 5.559265 5.492110 6.269287 7.036582 7.090149 33 H 3.050269 3.544637 3.919420 3.900450 3.445957 34 H 3.196750 3.609166 4.993498 5.876989 5.634910 35 H 2.758515 4.040217 4.998750 5.055828 4.099587 36 H 7.296785 8.316050 9.604896 10.031250 9.209547 37 H 8.304564 9.118250 10.487081 11.129003 10.480202 38 H 10.013702 10.597172 11.981350 12.807205 12.337570 39 H 8.131719 8.174283 9.461553 10.592640 10.567050 40 H 5.898140 6.137374 7.480393 8.486066 8.320221 41 H 2.146051 1.081635 2.145982 3.402899 3.867492 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410134 3.868856 3.377243 2.162192 1.083384 44 H 2.752833 3.993129 4.928720 4.988008 4.059285 45 H 3.461362 4.469109 5.690042 6.121690 5.431056 46 H 3.332393 3.678409 4.770579 5.475993 5.248151 47 H 4.010134 4.742979 5.666651 5.989812 5.425338 48 H 2.668735 3.205909 3.956618 4.270782 3.875392 31 32 33 34 35 31 C 0.000000 32 H 6.399155 0.000000 33 H 2.983706 4.162757 0.000000 34 H 4.434739 5.026412 4.940774 0.000000 35 H 2.823943 7.125608 4.717510 3.490633 0.000000 36 H 7.846070 8.836526 8.537614 5.235118 5.212422 37 H 9.101554 8.416463 9.218574 5.621959 6.806315 38 H 10.990897 9.138996 10.837224 6.998909 8.928229 39 H 9.422349 7.415609 9.463903 4.995816 8.072149 40 H 7.124646 6.526282 7.563979 2.752172 5.623868 41 H 3.367027 5.154309 4.127914 3.169633 4.522697 42 H 3.386795 7.794904 4.662440 6.930413 6.063101 43 H 2.135611 7.882657 3.961394 6.556476 4.572292 44 H 2.821859 5.161066 2.695784 3.633813 2.562419 45 H 4.113925 4.605663 3.796526 2.540029 3.070395 46 H 4.258864 7.390179 6.180661 2.647531 3.061409 47 H 4.432544 8.586678 6.758135 3.888599 2.512410 48 H 3.076590 7.833234 5.640900 3.742601 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726899 2.457343 0.000000 39 H 6.291908 4.957376 4.303541 0.000000 40 H 4.747530 4.298138 4.956575 2.472074 0.000000 41 H 8.219128 8.789859 10.064659 7.332300 5.455022 42 H 11.095173 12.212072 13.878562 11.571051 9.507477 43 H 9.719639 11.124182 13.085650 11.528951 9.238504 44 H 5.985628 7.000154 8.945301 8.242333 6.075975 45 H 4.836526 5.447508 7.241195 6.598943 4.561459 46 H 5.816588 6.899039 8.475637 6.380678 4.040613 47 H 5.393000 7.007425 8.908427 7.556061 5.157868 48 H 6.714286 8.125818 9.936722 8.085673 5.700162 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475956 5.984966 4.539066 0.000000 45 H 4.538474 7.176859 6.087648 1.771927 0.000000 46 H 3.518048 6.435844 6.082563 4.762065 4.411484 47 H 4.911877 6.909237 6.005735 4.906650 4.853118 48 H 3.563961 5.171992 4.573544 4.424024 4.756348 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727516468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302952195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000005 -0.000002 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2210 1157. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000001748 0.000001356 2 9 0.000000528 0.000001825 0.000001234 3 9 -0.000001465 -0.000000607 -0.000000756 4 8 -0.000000506 -0.000000805 -0.000000226 5 7 0.000001115 0.000000065 -0.000000288 6 7 0.000002093 -0.000001511 0.000000101 7 7 0.000002359 -0.000000985 -0.000000306 8 7 0.000000175 0.000000481 -0.000000210 9 7 0.000000199 -0.000003400 -0.000001580 10 6 0.000001799 -0.000001621 -0.000000834 11 6 0.000002117 -0.000000590 0.000000061 12 6 0.000001186 -0.000000152 0.000000280 13 6 -0.000000249 0.000000656 0.000000345 14 6 -0.000000953 0.000000877 0.000000719 15 6 -0.000001514 0.000001061 0.000000744 16 6 -0.000000126 0.000001427 0.000000843 17 6 -0.000000172 0.000001607 0.000000160 18 6 -0.000000028 0.000000051 0.000000485 19 6 -0.000000547 -0.000002288 -0.000002225 20 6 -0.000000131 -0.000000569 0.000000456 21 6 0.000000895 -0.000000266 -0.000000675 22 6 0.000000453 -0.000000777 -0.000000555 23 6 -0.000000076 -0.000001932 -0.000000805 24 6 -0.000000349 -0.000001730 -0.000001410 25 6 -0.000000629 -0.000000973 -0.000000427 26 6 -0.000000883 0.000000738 -0.000000083 27 6 -0.000000728 -0.000000106 -0.000000534 28 6 -0.000001069 -0.000000130 0.000000077 29 6 -0.000000861 0.000000965 0.000000647 30 6 -0.000000275 0.000001279 0.000000362 31 6 -0.000000374 0.000001269 0.000000981 32 1 0.000002094 -0.000002616 -0.000001170 33 1 0.000001702 -0.000000126 0.000000411 34 1 -0.000000166 -0.000000445 -0.000000031 35 1 0.000000085 0.000001935 0.000000976 36 1 0.000000495 0.000001567 0.000001017 37 1 0.000000966 0.000000145 0.000000262 38 1 0.000000977 -0.000001172 -0.000000729 39 1 -0.000001210 -0.000002099 -0.000001436 40 1 -0.000001027 -0.000000849 -0.000000895 41 1 -0.000001171 -0.000000606 -0.000000640 42 1 -0.000000979 0.000000766 0.000000141 43 1 -0.000000108 0.000001803 0.000001270 44 1 0.000001150 0.000001227 0.000000951 45 1 0.000001344 0.000000215 0.000000567 46 1 -0.000002156 0.000000812 0.000000021 47 1 -0.000002019 0.000001992 0.000000743 48 1 -0.000001874 0.000001843 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000685 RMS 0.000000171 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 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= 9.64D-11 DEPred=-1.84D-11 R=-5.24D+00 Trust test=-5.24D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00243 0.00452 0.00561 0.00802 Eigenvalues --- 0.00853 0.01075 0.01235 0.01484 0.01605 Eigenvalues --- 0.01683 0.01773 0.01902 0.01917 0.01941 Eigenvalues --- 0.01975 0.02060 0.02120 0.02141 0.02215 Eigenvalues --- 0.02261 0.02307 0.02322 0.02403 0.02538 Eigenvalues --- 0.02626 0.02676 0.02926 0.03067 0.03192 Eigenvalues --- 0.03377 0.03914 0.04175 0.04652 0.04707 Eigenvalues --- 0.05208 0.05352 0.05435 0.05492 0.05682 Eigenvalues --- 0.06215 0.06362 0.07167 0.07654 0.08119 Eigenvalues --- 0.08427 0.08574 0.08997 0.09923 0.10877 Eigenvalues --- 0.11930 0.12138 0.13039 0.13342 0.13683 Eigenvalues --- 0.13755 0.14046 0.14617 0.14897 0.15111 Eigenvalues --- 0.15627 0.15691 0.15823 0.16140 0.16670 Eigenvalues --- 0.17068 0.17960 0.18283 0.18722 0.19997 Eigenvalues --- 0.20523 0.20679 0.20880 0.21427 0.21642 Eigenvalues --- 0.22189 0.22466 0.22579 0.22832 0.23012 Eigenvalues --- 0.24150 0.24822 0.25580 0.26569 0.27056 Eigenvalues --- 0.27652 0.27983 0.28442 0.29456 0.30135 Eigenvalues --- 0.30356 0.32213 0.32740 0.33271 0.33666 Eigenvalues --- 0.33864 0.34276 0.34698 0.34756 0.34786 Eigenvalues --- 0.35183 0.35237 0.35451 0.35481 0.35644 Eigenvalues --- 0.35780 0.35978 0.36165 0.36620 0.36785 Eigenvalues --- 0.37467 0.37974 0.38697 0.39653 0.40288 Eigenvalues --- 0.41581 0.41592 0.42709 0.43568 0.43766 Eigenvalues --- 0.44809 0.44933 0.46101 0.46442 0.47611 Eigenvalues --- 0.47753 0.48387 0.48508 0.49045 0.50035 Eigenvalues --- 0.51283 0.51493 0.52018 0.54535 0.59139 Eigenvalues --- 0.60070 0.64362 1.24021 Eigenvalue 1 is 5.26D-08 Eigenvector: D52 D48 D28 D50 D93 1 0.20185 0.19573 -0.18438 0.17974 0.17644 D53 D69 D49 D55 A85 1 0.17474 0.17338 0.16862 -0.16222 0.15908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-1.93985497D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03913 0.05545 0.07011 0.00631 0.82900 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09927 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26511 0.00000 -0.00001 0.00000 -0.00001 1.26511 D6 -0.84827 0.00000 -0.00001 0.00000 -0.00001 -0.84828 D7 -2.94934 0.00000 -0.00001 0.00000 -0.00001 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08136 0.00000 0.00000 0.00000 0.00000 -3.08136 D13 0.06782 0.00000 0.00000 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-1.06624 0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13100 0.00000 0.00000 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00712 0.00000 0.00001 0.00000 0.00001 1.00712 D55 3.10356 0.00000 0.00001 0.00000 0.00001 3.10357 D56 -1.08916 0.00000 0.00001 0.00000 0.00001 -1.08915 D57 -1.13147 0.00000 0.00000 0.00000 0.00001 -1.13147 D58 0.96497 0.00000 0.00001 0.00000 0.00001 0.96498 D59 3.05544 0.00000 0.00001 0.00000 0.00001 3.05544 D60 3.08509 0.00000 0.00000 0.00000 0.00000 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 0.00000 -1.10165 D62 0.98882 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76453 0.00000 0.00000 0.00000 0.00000 -1.76453 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00000 0.00001 0.30966 D68 -2.84755 0.00000 0.00000 0.00000 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.699695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927845 6.677459 2 9 0 -2.006636 10.812451 2.835595 3 9 0 2.412502 9.468878 0.000281 4 8 0 1.072987 8.393397 4.471686 5 7 0 1.117140 11.170051 5.084232 6 7 0 2.152178 10.906937 5.913907 7 7 0 2.698855 12.551820 4.461764 8 7 0 -0.511451 7.358176 6.486302 9 7 0 3.789867 4.281574 11.978322 10 6 0 3.071494 11.760082 5.502132 11 6 0 1.463211 12.146019 4.227226 12 6 0 -0.104861 10.396230 5.145459 13 6 0 -0.064432 9.169054 4.193657 14 6 0 -1.365224 8.319597 4.372332 15 6 0 -1.373931 7.104418 3.433674 16 6 0 -1.499470 7.859426 5.800518 17 6 0 -2.209286 7.235684 8.040670 18 6 0 -0.890995 7.007045 7.765400 19 6 0 2.997845 4.743936 11.268240 20 6 0 0.109626 6.428807 8.681401 21 6 0 -0.108410 6.398259 10.064242 22 6 0 0.832822 5.843354 10.916329 23 6 0 2.017469 5.315887 10.389504 24 6 0 2.251198 5.348627 9.010400 25 6 0 1.300496 5.902361 8.167271 26 6 0 0.062701 9.652301 2.751559 27 6 0 1.188244 9.325194 1.997436 28 6 0 1.313647 9.799295 0.701841 29 6 0 0.353460 10.599912 0.105918 30 6 0 -0.775098 10.932390 0.846870 31 6 0 -0.898902 10.457697 2.141345 32 1 0 4.042807 11.817525 5.972741 33 1 0 0.793204 12.525523 3.469272 34 1 0 0.904147 7.946049 5.320587 35 1 0 -2.219752 8.957272 4.136016 36 1 0 -2.757813 7.022088 8.945889 37 1 0 -1.011557 6.825376 10.485913 38 1 0 0.658244 5.825182 11.985883 39 1 0 3.169858 4.940077 8.605227 40 1 0 1.475265 5.924000 7.098109 41 1 0 1.961440 8.705069 2.430502 42 1 0 0.486030 10.953343 -0.909340 43 1 0 -1.558329 11.555697 0.432432 44 1 0 -0.946315 11.045132 4.900983 45 1 0 -0.210040 10.061585 6.177800 46 1 0 -0.494881 6.482320 3.614809 47 1 0 -2.270646 6.503224 3.600059 48 1 0 -1.365160 7.426842 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904448 0.000000 3 F 8.728000 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.472001 3.865517 5.515298 2.843759 0.000000 6 N 5.994159 5.175004 6.091531 3.092335 1.352365 7 N 7.660721 5.273659 5.430595 4.464978 2.190564 8 N 2.553176 5.243592 7.421121 2.764200 4.375900 9 N 9.348825 12.642835 13.125499 8.979872 10.105595 10 C 7.269418 5.813418 5.996187 4.048508 2.083813 11 C 6.607092 3.969242 5.092672 3.780768 1.344150 12 C 4.096435 3.020838 5.802582 2.419222 1.447700 13 C 4.035574 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997881 5.891255 2.441351 3.846300 15 C 3.717696 3.808874 5.631690 2.954039 5.045706 16 C 1.733226 4.215251 7.178900 2.944223 4.280181 17 C 1.717993 6.318792 9.539179 4.985104 5.940108 18 C 2.539595 6.326828 8.790381 4.077713 5.343397 19 C 8.191564 11.531748 12.232523 7.950898 9.114492 20 C 3.986055 7.607125 9.481937 4.744405 6.036067 21 C 4.704283 8.679959 10.819751 6.054168 7.005175 22 C 6.078599 9.902157 11.610337 6.934971 7.903664 23 C 6.760585 10.171882 11.195505 6.736741 7.951587 24 C 6.292508 9.279587 9.908821 5.590950 7.112654 25 C 4.975487 7.966987 8.980887 4.462551 6.106333 26 C 5.265283 2.373851 3.622808 2.358889 2.976032 27 C 6.429406 3.622389 2.346930 2.646403 3.596785 28 C 7.599788 4.074760 1.344933 4.030658 4.595969 29 C 7.843678 3.614742 2.351606 4.944326 5.068715 30 C 6.923998 2.342242 3.608237 4.795956 4.646750 31 C 5.600120 1.354588 4.065380 3.685128 3.637644 32 H 8.070165 6.888223 6.621505 4.774688 3.125411 33 H 6.765040 3.342943 4.898889 4.261171 2.133151 34 H 4.126560 4.781643 5.735835 0.974300 3.239663 35 H 2.848934 2.275566 6.230876 3.357493 4.114651 36 H 2.453863 7.229579 10.618043 6.047645 6.865366 37 H 4.432327 8.684142 11.342873 6.555527 7.251600 38 H 6.777278 10.756496 12.649451 7.951785 8.741339 39 H 7.114968 9.724686 9.753395 5.780004 7.444705 40 H 4.914971 7.361359 7.988976 3.627374 5.630719 41 H 6.571629 4.511184 2.587052 2.247870 3.719040 42 H 8.877848 4.500863 2.596602 5.987762 6.030603 43 H 7.363402 2.555110 4.506558 5.765375 5.380158 44 H 4.130605 2.333291 6.146796 3.360591 2.075339 45 H 3.542157 3.868061 6.737268 2.709213 2.045971 46 H 4.208268 4.652162 5.516994 2.616231 5.170361 47 H 3.467218 4.384466 6.609491 3.938575 5.954757 48 H 4.613238 3.474521 4.914459 3.348398 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473953 6.432632 0.000000 9 N 9.129874 11.228798 7.624245 0.000000 10 C 1.320060 1.359438 5.760457 9.918930 0.000000 11 C 2.203381 1.321551 5.650323 11.284605 2.088278 12 C 2.438351 3.602059 3.345586 9.962225 3.475131 13 C 3.300432 4.376156 2.955558 9.967151 4.273121 14 C 4.630648 5.868258 2.474294 10.036518 5.726941 15 C 5.748404 6.878862 3.182264 10.375175 6.761326 16 C 4.757595 6.437138 1.302971 8.885009 6.016466 17 C 6.084701 8.072157 2.305148 7.760265 7.402769 18 C 5.281864 7.385496 1.379651 6.862024 6.589011 19 C 8.207718 10.362459 6.482002 1.159868 9.081836 20 C 5.646654 7.874054 2.463316 5.387436 6.877711 21 C 6.531747 8.782642 3.726330 4.831213 7.724881 22 C 7.239117 9.494577 4.871026 3.508718 8.326636 23 C 7.163027 9.378758 5.079505 2.595292 8.156287 24 C 6.363402 8.530912 4.247539 3.509226 7.354426 25 C 5.554169 7.739605 2.868485 4.831980 6.674751 26 C 3.992551 4.275666 4.420516 11.307945 4.589252 27 C 4.332415 4.331971 5.187297 11.481491 4.664570 28 C 5.394037 4.861298 6.538352 12.795935 5.475172 29 C 6.087888 5.318291 7.208760 13.881076 6.152466 30 C 5.851876 5.268621 6.681894 13.747053 6.095311 31 C 4.872691 4.765873 5.351242 12.525780 5.362382 32 H 2.099312 2.151382 6.394592 9.639581 1.080842 33 H 3.231543 2.148777 6.124220 12.220745 3.147861 34 H 3.267486 5.017138 1.925722 8.129034 4.390581 35 H 5.106452 6.100785 3.316511 10.930665 6.141604 36 H 6.956506 8.969979 3.347934 7.718690 8.263708 37 H 6.897217 9.102180 4.065817 5.634881 8.115460 38 H 8.057603 10.296801 5.827834 3.491396 9.115144 39 H 6.624372 8.679214 4.887646 3.492250 7.493420 40 H 5.166256 7.237090 2.525512 5.645479 6.257391 41 H 4.125374 4.412176 4.937492 10.680417 4.472163 42 H 7.023881 6.024989 8.283461 14.883537 6.960060 43 H 6.650964 5.945705 7.440731 14.656863 6.868690 44 H 3.262785 3.968663 4.036828 10.875011 4.124963 45 H 2.522763 4.196156 2.737597 9.113388 3.756313 46 H 5.645353 6.910580 3.002145 9.651461 6.643478 47 H 6.656421 7.875531 3.486561 10.576429 7.732458 48 H 6.074528 6.861004 4.184777 11.331412 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760526 2.549244 1.563829 0.000000 15 C 5.839250 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220871 4.774924 4.810179 3.917144 4.683957 18 C 6.668584 4.355304 4.256153 3.668869 4.359651 19 C 10.330625 8.891775 8.888697 8.909281 9.277108 20 C 7.372814 5.318772 5.261093 4.931364 5.495091 21 C 8.341313 6.338628 6.491765 6.137505 6.787093 22 C 9.212225 7.410187 7.553785 7.333968 7.902542 23 C 9.215833 7.603563 7.587471 7.528031 7.942544 24 C 8.348905 6.779902 6.569537 6.589146 6.879261 25 C 7.384693 5.594750 5.322022 5.229786 5.568163 26 C 3.218331 2.512422 1.526217 2.538105 3.003481 27 C 3.606193 3.567813 2.533173 3.629264 3.682305 28 C 4.237667 4.702578 3.806453 4.778950 4.684907 29 C 4.539513 5.064437 4.351046 5.133809 5.126043 30 C 4.231989 4.383441 3.849075 4.427619 4.658704 31 C 3.575039 3.107890 2.562991 3.125097 3.624948 32 H 3.131939 4.461795 5.200860 6.636536 7.615857 33 H 1.080476 2.854823 3.539231 4.812914 5.838332 34 H 4.375813 2.655589 1.924541 2.487725 3.075455 35 H 4.872437 2.749971 2.166467 1.092105 2.154476 36 H 8.144783 5.732910 5.869197 4.953813 5.683874 37 H 8.579329 6.487953 6.781029 6.303464 7.067054 38 H 10.039806 8.262457 8.510143 8.263334 8.882930 39 H 8.602624 7.243161 6.914248 7.064385 7.216325 40 H 6.852418 5.129373 4.619186 4.608375 4.789508 41 H 3.913641 3.807967 2.725464 3.871173 3.833162 42 H 5.362991 6.109020 5.433901 6.185452 6.093887 43 H 4.886579 5.066514 4.698362 5.102200 5.371717 44 H 2.733444 1.090361 2.190364 2.807757 4.226710 45 H 3.308984 1.090311 2.180513 2.762008 4.198774 46 H 6.023842 4.220627 2.781886 2.169545 1.092036 47 H 6.795304 4.715335 3.510896 2.171498 1.092344 48 H 5.800459 4.242356 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503544 3.719573 1.400258 22 C 5.972911 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866643 6.243129 5.748523 10.258702 6.749529 27 C 4.882183 7.240852 6.554881 10.498114 7.363958 28 C 6.137852 8.534728 7.908918 11.833934 8.745470 29 C 6.585748 8.991439 8.551317 12.879544 9.539208 30 C 5.874218 8.214212 7.955364 12.693976 9.079916 31 C 4.527829 6.848394 6.598261 11.451284 7.747349 32 H 6.812711 8.022360 7.120164 8.897748 7.200350 33 H 5.697676 7.608878 7.193528 11.235544 8.050063 34 H 2.452593 4.194870 3.175118 7.071893 3.772050 35 H 2.120056 4.267353 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822888 2.753565 2.729236 4.584729 2.161153 38 H 6.859491 5.077101 4.648593 2.675414 3.403666 39 H 6.179937 5.875690 4.633378 2.675762 3.403989 40 H 3.778712 4.023040 2.686531 4.593561 2.150957 41 H 4.904081 7.143390 6.283375 9.740140 6.905383 42 H 7.650930 10.059244 9.629153 13.898181 10.611099 43 H 6.517839 8.773343 8.654940 13.585785 9.854571 44 H 3.356168 5.095549 4.951171 9.787923 6.059458 45 H 2.579627 3.931028 3.509186 8.029975 4.423492 46 H 2.771812 4.805724 4.202339 8.590467 5.102808 47 H 2.697409 4.501032 4.416712 9.468532 5.611709 48 H 3.440360 5.716464 5.412471 10.249637 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005835 9.042380 8.997989 7.904695 6.702546 27 C 8.678803 9.581033 9.337503 8.131705 7.056575 28 C 10.062001 10.964326 10.697997 9.472043 8.421337 29 C 10.818291 11.820306 11.680838 10.510337 9.378127 30 C 10.293821 11.396390 11.419518 10.343118 9.121269 31 C 8.937349 10.064361 10.147687 9.121931 7.867669 32 H 7.958733 8.392484 8.116716 7.367759 6.879345 33 H 9.047094 10.005579 10.068132 9.183555 8.136019 34 H 5.091482 5.978189 5.818174 4.709125 3.526664 35 H 6.793392 8.061473 8.385693 7.534675 6.162438 36 H 2.942654 4.262008 5.272425 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238910 9.026209 8.650746 7.392206 6.418920 42 H 11.896288 12.887153 12.719674 11.529523 10.419244 43 H 11.021488 12.176230 12.282705 11.252633 9.998041 44 H 6.996768 8.149124 8.469482 7.717614 6.493449 45 H 5.341790 6.429206 6.724722 6.024391 4.851686 46 H 6.461549 7.448709 7.319082 6.159433 4.927945 47 H 6.817034 7.974632 8.117528 7.145065 5.828681 48 H 7.844091 8.946230 8.938046 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559267 5.492112 6.269287 7.036581 7.090150 33 H 3.050271 3.544639 3.919420 3.900449 3.445960 34 H 3.196754 3.609167 4.993499 5.876991 5.634913 35 H 2.758510 4.040214 4.998747 5.055826 4.099584 36 H 7.296783 8.316049 9.604895 10.031248 9.209545 37 H 8.304563 9.118249 10.487080 11.129002 10.480201 38 H 10.013703 10.597173 11.981350 12.807205 12.337571 39 H 8.131722 8.174286 9.461556 10.592643 10.567052 40 H 5.898140 6.137375 7.480393 8.486067 8.320221 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993133 4.928725 4.988014 4.059292 45 H 3.461363 4.469107 5.690040 6.121690 5.431060 46 H 3.332398 3.678415 4.770585 5.475998 5.248154 47 H 4.010130 4.742977 5.666649 5.989808 5.425331 48 H 2.668727 3.205901 3.956612 4.270777 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399157 0.000000 33 H 2.983708 4.162756 0.000000 34 H 4.434742 5.026412 4.940775 0.000000 35 H 2.823939 7.125605 4.717506 3.490634 0.000000 36 H 7.846067 8.836529 8.537614 5.235119 5.212421 37 H 9.101552 8.416464 9.218573 5.621959 6.806314 38 H 10.990897 9.139000 10.837225 6.998908 8.928229 39 H 9.422351 7.415613 9.463906 4.995815 8.072150 40 H 7.124646 6.526282 7.563978 2.752170 5.623867 41 H 3.367027 5.154312 4.127916 3.169633 4.522692 42 H 3.386795 7.794903 4.662441 6.930414 6.063099 43 H 2.135611 7.882659 3.961397 6.556479 4.572289 44 H 2.821866 5.161065 2.695789 3.633812 2.562416 45 H 4.113928 4.605658 3.796527 2.540024 3.070396 46 H 4.258867 7.390187 6.180667 2.647539 3.061409 47 H 4.432537 8.586681 6.758133 3.888608 2.512407 48 H 3.076583 7.833229 5.640894 3.742600 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726901 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219126 8.789857 10.064659 7.332303 5.455021 42 H 11.095171 12.212071 13.878562 11.571054 9.507477 43 H 9.719636 11.124180 13.085650 11.528953 9.238504 44 H 5.985622 7.000146 8.945295 8.242330 6.075969 45 H 4.836528 5.447505 7.241191 6.598936 4.561450 46 H 5.816582 6.899037 8.475636 6.380682 4.040616 47 H 5.393001 7.007430 8.908434 7.556072 5.157878 48 H 6.714283 8.125816 9.936720 8.085673 5.700161 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475958 5.984972 4.539073 0.000000 45 H 4.538469 7.176859 6.087652 1.771928 0.000000 46 H 3.518054 6.435850 6.082565 4.762067 4.411485 47 H 4.911876 6.909233 6.005725 4.906646 4.853120 48 H 3.563953 5.171988 4.573537 4.424020 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318997 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724851628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300287422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000002 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3077 1616. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001998 0.000001194 2 9 0.000000377 0.000001904 0.000001281 3 9 -0.000001610 -0.000000582 -0.000000705 4 8 -0.000000490 -0.000000254 -0.000000265 5 7 0.000001763 -0.000000545 0.000000239 6 7 0.000001453 -0.000001211 -0.000000499 7 7 0.000002347 -0.000001248 -0.000000479 8 7 -0.000000654 0.000000548 0.000000160 9 7 -0.000000102 -0.000003049 -0.000001961 10 6 0.000001959 -0.000001808 -0.000000686 11 6 0.000001659 -0.000000638 0.000000149 12 6 0.000001240 0.000000416 0.000000480 13 6 -0.000000159 0.000000326 0.000000404 14 6 -0.000000582 0.000001384 0.000000674 15 6 -0.000001701 0.000001297 0.000000420 16 6 0.000000072 0.000000841 0.000000810 17 6 0.000000307 0.000001310 0.000000983 18 6 0.000000062 0.000000513 -0.000000061 19 6 -0.000000111 -0.000002388 -0.000001691 20 6 -0.000000025 -0.000000294 -0.000000276 21 6 0.000000535 -0.000000502 0.000000081 22 6 0.000000511 -0.000001098 -0.000000607 23 6 -0.000000009 -0.000001778 -0.000001056 24 6 -0.000000661 -0.000001775 -0.000001156 25 6 -0.000000527 -0.000001022 -0.000000780 26 6 -0.000000165 0.000000345 0.000000407 27 6 -0.000000806 -0.000000081 -0.000000241 28 6 -0.000001261 0.000000203 -0.000000310 29 6 -0.000000642 0.000000565 0.000000313 30 6 -0.000000305 0.000001377 0.000000791 31 6 -0.000000269 0.000001355 0.000000607 32 1 0.000002316 -0.000002450 -0.000001054 33 1 0.000001746 0.000000013 0.000000314 34 1 -0.000000452 -0.000000311 -0.000000415 35 1 -0.000000295 0.000001808 0.000001074 36 1 0.000000404 0.000001492 0.000001064 37 1 0.000000872 0.000000200 0.000000317 38 1 0.000000889 -0.000001101 -0.000000525 39 1 -0.000001033 -0.000002221 -0.000001642 40 1 -0.000001015 -0.000000967 -0.000000787 41 1 -0.000001092 -0.000000644 -0.000000600 42 1 -0.000001024 0.000000784 0.000000297 43 1 -0.000000095 0.000001926 0.000001196 44 1 0.000001334 0.000000901 0.000000800 45 1 0.000001206 0.000000231 0.000000396 46 1 -0.000002024 0.000000825 0.000000069 47 1 -0.000002003 0.000001902 0.000000783 48 1 -0.000001947 0.000001500 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000347 RMS 0.000000064 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 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= -1.03D-10 DEPred=-2.70D-11 R= 3.82D+00 Trust test= 3.82D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00184 0.00264 0.00519 0.00733 Eigenvalues --- 0.00840 0.00990 0.01250 0.01323 0.01538 Eigenvalues --- 0.01621 0.01709 0.01818 0.01835 0.01948 Eigenvalues --- 0.01988 0.02030 0.02101 0.02134 0.02192 Eigenvalues --- 0.02228 0.02233 0.02305 0.02326 0.02417 Eigenvalues --- 0.02491 0.02645 0.02891 0.02982 0.03131 Eigenvalues --- 0.03527 0.03928 0.04148 0.04528 0.04690 Eigenvalues --- 0.05031 0.05123 0.05240 0.05322 0.05569 Eigenvalues --- 0.06204 0.06483 0.06823 0.07050 0.07830 Eigenvalues --- 0.08132 0.08507 0.09315 0.09545 0.10924 Eigenvalues --- 0.11211 0.11740 0.12358 0.12796 0.12901 Eigenvalues --- 0.13748 0.14179 0.14417 0.14811 0.15085 Eigenvalues --- 0.15153 0.15523 0.15643 0.15944 0.16221 Eigenvalues --- 0.16292 0.17476 0.18306 0.18850 0.18966 Eigenvalues --- 0.20080 0.20170 0.20623 0.21134 0.21359 Eigenvalues --- 0.21904 0.21958 0.22394 0.22824 0.22919 Eigenvalues --- 0.23361 0.24125 0.25355 0.26110 0.26232 Eigenvalues --- 0.27212 0.27873 0.28153 0.29091 0.30396 Eigenvalues --- 0.30824 0.31415 0.32669 0.33119 0.33441 Eigenvalues --- 0.33795 0.34252 0.34306 0.34431 0.34582 Eigenvalues --- 0.34910 0.35196 0.35321 0.35371 0.35415 Eigenvalues --- 0.35570 0.35635 0.35809 0.36034 0.36292 Eigenvalues --- 0.37306 0.37799 0.38039 0.39677 0.39753 Eigenvalues --- 0.41357 0.41802 0.42584 0.42701 0.43469 Eigenvalues --- 0.44103 0.44424 0.44946 0.45778 0.46546 Eigenvalues --- 0.47517 0.48234 0.48517 0.48913 0.50675 Eigenvalues --- 0.51061 0.52643 0.53495 0.54256 0.60071 Eigenvalues --- 0.60629 0.63722 1.24789 Eigenvalue 1 is 5.57D-08 Eigenvector: D42 D55 D76 D13 D105 1 0.17872 -0.16746 0.16519 -0.16429 0.15967 D89 D65 D67 D56 D58 1 0.15927 -0.15624 -0.15047 -0.14938 -0.14879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-1.82961875D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.55004 0.15786 0.15771 0.12783 0.00656 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 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15185 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0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D90 0.00037 0.00000 0.00000 0.00000 -0.00001 0.00037 D91 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D94 0.00322 0.00000 0.00000 0.00001 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00001 0.00001 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 -0.00001 -0.00001 -0.02211 D106 3.10876 0.00000 0.00000 -0.00001 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.789727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927839 6.677465 2 9 0 -2.006630 10.812451 2.835590 3 9 0 2.412516 9.468852 0.000299 4 8 0 1.072981 8.393393 4.471697 5 7 0 1.117130 11.170057 5.084230 6 7 0 2.152168 10.906944 5.913904 7 7 0 2.698844 12.551828 4.461761 8 7 0 -0.511459 7.358177 6.486303 9 7 0 3.789891 4.281597 11.978309 10 6 0 3.071484 11.760091 5.502129 11 6 0 1.463201 12.146023 4.227222 12 6 0 -0.104867 10.396232 5.145460 13 6 0 -0.064437 9.169052 4.193663 14 6 0 -1.365232 8.319599 4.372334 15 6 0 -1.373945 7.104425 3.433672 16 6 0 -1.499479 7.859427 5.800521 17 6 0 -2.209288 7.235681 8.040674 18 6 0 -0.890998 7.007044 7.765401 19 6 0 2.997861 4.743947 11.268228 20 6 0 0.109626 6.428804 8.681397 21 6 0 -0.108403 6.398261 10.064239 22 6 0 0.832831 5.843355 10.916324 23 6 0 2.017476 5.315886 10.389494 24 6 0 2.251197 5.348620 9.010387 25 6 0 1.300490 5.902351 8.167262 26 6 0 0.062704 9.652295 2.751564 27 6 0 1.188249 9.325181 1.997448 28 6 0 1.313661 9.799280 0.701853 29 6 0 0.353484 10.599905 0.105926 30 6 0 -0.775075 10.932392 0.846872 31 6 0 -0.898891 10.457698 2.141347 32 1 0 4.042796 11.817535 5.972738 33 1 0 0.793192 12.525530 3.469271 34 1 0 0.904132 7.946048 5.320599 35 1 0 -2.219757 8.957279 4.136020 36 1 0 -2.757812 7.022078 8.945893 37 1 0 -1.011547 6.825381 10.485912 38 1 0 0.658260 5.825187 11.985878 39 1 0 3.169856 4.940070 8.605211 40 1 0 1.475253 5.923985 7.098098 41 1 0 1.961436 8.705049 2.430520 42 1 0 0.486063 10.953337 -0.909330 43 1 0 -1.558300 11.555706 0.432432 44 1 0 -0.946323 11.045131 4.900981 45 1 0 -0.210048 10.061592 6.177802 46 1 0 -0.494901 6.482319 3.614804 47 1 0 -2.270666 6.503238 3.600048 48 1 0 -1.365167 7.426858 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904463 0.000000 3 F 8.728001 5.419685 0.000000 4 O 4.649054 4.244136 4.790028 0.000000 5 N 5.472009 3.865507 5.515295 2.843766 0.000000 6 N 5.994166 5.174993 6.091520 3.092336 1.352365 7 N 7.660730 5.273647 5.430596 4.464986 2.190565 8 N 2.553176 5.243592 7.421107 2.764192 4.375904 9 N 9.348826 12.642825 13.125452 8.979849 10.105585 10 C 7.269427 5.813406 5.996178 4.048513 2.083813 11 C 6.607101 3.969229 5.092673 3.780776 1.344150 12 C 4.096444 3.020834 5.802580 2.419224 1.447699 13 C 4.035579 2.883962 4.879496 1.404517 2.488620 14 C 2.848942 2.997880 5.891253 2.441353 3.846300 15 C 3.717698 3.808865 5.631683 2.954045 5.045707 16 C 1.733227 4.215255 7.178895 2.944222 4.280185 17 C 1.717993 6.318802 9.539170 4.985096 5.940112 18 C 2.539595 6.326832 8.790364 4.077703 5.343401 19 C 8.191564 11.531741 12.232481 7.950877 9.114487 20 C 3.986056 7.607126 9.481912 4.744390 6.036071 21 C 4.704283 8.679960 10.819725 6.054151 7.005174 22 C 6.078599 9.902157 11.610307 6.934953 7.903663 23 C 6.760586 10.171879 11.195470 6.736723 7.951588 24 C 6.292508 9.279583 9.908785 5.590934 7.112660 25 C 4.975486 7.966985 8.980858 4.462539 6.106344 26 C 5.265290 2.373850 3.622807 2.358888 2.976028 27 C 6.429409 3.622390 2.346929 2.646399 3.596783 28 C 7.599794 4.074762 1.344932 4.030654 4.595963 29 C 7.843690 3.614745 2.351606 4.944323 5.068702 30 C 6.924015 2.342245 3.608237 4.795955 4.646733 31 C 5.600135 1.354589 4.065380 3.685128 3.637631 32 H 8.070171 6.888210 6.621492 4.774690 3.125411 33 H 6.765051 3.342932 4.898904 4.261185 2.133152 34 H 4.126551 4.781640 5.735831 0.974301 3.239672 35 H 2.848942 2.275567 6.230879 3.357495 4.114645 36 H 2.453863 7.229593 10.618034 6.047637 6.865373 37 H 4.432327 8.684144 11.342850 6.555509 7.251596 38 H 6.777279 10.756497 12.649420 7.951766 8.741335 39 H 7.114968 9.724680 9.753356 5.779988 7.444711 40 H 4.914970 7.361358 7.988949 3.627366 5.630736 41 H 6.571624 4.511183 2.587053 2.247863 3.719044 42 H 8.877861 4.500866 2.596602 5.987758 6.030587 43 H 7.363423 2.555112 4.506559 5.765373 5.380137 44 H 4.130613 2.333287 6.146800 3.360593 2.075338 45 H 3.542167 3.868059 6.737264 2.709214 2.045970 46 H 4.208268 4.652155 5.516983 2.616243 5.170372 47 H 3.467222 4.384453 6.609482 3.938583 5.954759 48 H 4.613242 3.474504 4.914450 3.348399 5.237522 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473958 6.432637 0.000000 9 N 9.129861 11.228784 7.624243 0.000000 10 C 1.320060 1.359438 5.760462 9.918916 0.000000 11 C 2.203381 1.321552 5.650328 11.284593 2.088278 12 C 2.438349 3.602060 3.345588 9.962215 3.475131 13 C 3.300430 4.376159 2.955554 9.967135 4.273121 14 C 4.630648 5.868260 2.474293 10.036513 5.726943 15 C 5.748407 6.878864 3.182268 10.375181 6.761330 16 C 4.757599 6.437144 1.302971 8.885008 6.016471 17 C 6.084704 8.072161 2.305146 7.760266 7.402773 18 C 5.281868 7.385501 1.379650 6.862024 6.589015 19 C 8.207711 10.362452 6.482000 1.159868 9.081828 20 C 5.646657 7.874058 2.463314 5.387437 6.877716 21 C 6.531745 8.782641 3.726328 4.831214 7.724879 22 C 7.239115 9.494577 4.871025 3.508718 8.326635 23 C 7.163029 9.378759 5.079504 2.595292 8.156289 24 C 6.363410 8.530919 4.247538 3.509227 7.354435 25 C 5.554182 7.739617 2.868486 4.831981 6.674765 26 C 3.992543 4.275664 4.420510 11.307923 4.589245 27 C 4.332407 4.331973 5.187286 11.481458 4.664563 28 C 5.394023 4.861291 6.538341 12.795897 5.475158 29 C 6.087869 5.318272 7.208754 13.881044 6.152443 30 C 5.851856 5.268597 6.681893 13.747031 6.095286 31 C 4.872676 4.765858 5.351241 12.525762 5.362365 32 H 2.099311 2.151382 6.394596 9.639564 1.080842 33 H 3.231543 2.148776 6.124225 12.220735 3.147860 34 H 3.267494 5.017151 1.925709 8.129016 4.390592 35 H 5.106447 6.100781 3.316511 10.930662 6.141599 36 H 6.956512 8.969987 3.347932 7.718691 8.263714 37 H 6.897211 9.102175 4.065813 5.634882 8.115455 38 H 8.057598 10.296796 5.827832 3.491395 9.115138 39 H 6.624380 8.679221 4.887646 3.492251 7.493430 40 H 5.166277 7.237109 2.525514 5.645480 6.257413 41 H 4.125371 4.412190 4.937474 10.680377 4.472166 42 H 7.023859 6.024965 8.283455 14.883502 6.960033 43 H 6.650940 5.945673 7.440732 14.656844 6.868660 44 H 3.262784 3.968664 4.036829 10.875003 4.124963 45 H 2.522762 4.196155 2.737604 9.113382 3.756312 46 H 5.645365 6.910592 3.002150 9.651468 6.643491 47 H 6.656427 7.875533 3.486574 10.576450 7.732463 48 H 6.074521 6.860995 4.184777 11.331412 6.938693 11 12 13 14 15 11 C 0.000000 12 C 2.522651 0.000000 13 C 3.346216 1.553551 0.000000 14 C 4.760527 2.549244 1.563829 0.000000 15 C 5.839249 3.921322 2.560290 1.535517 0.000000 16 C 5.443129 2.968068 2.521202 1.506485 2.487521 17 C 7.220876 4.774927 4.810177 3.917145 4.683962 18 C 6.668588 4.355306 4.256148 3.668869 4.359655 19 C 10.330619 8.891768 8.888684 8.909277 9.277112 20 C 7.372818 5.318773 5.261085 4.931362 5.495095 21 C 8.341312 6.338626 6.491755 6.137503 6.787097 22 C 9.212224 7.410185 7.553775 7.333966 7.902546 23 C 9.215834 7.603562 7.587462 7.528029 7.942548 24 C 8.348910 6.779903 6.569528 6.589143 6.879263 25 C 7.384703 5.594755 5.322016 5.229784 5.568165 26 C 3.218328 2.512420 1.526216 2.538104 3.003476 27 C 3.606195 3.567812 2.533172 3.629263 3.682300 28 C 4.237663 4.702575 3.806452 4.778950 4.684902 29 C 4.539497 5.064432 4.351045 5.133811 5.126040 30 C 4.231967 4.383435 3.849076 4.427624 4.658702 31 C 3.575024 3.107885 2.562991 3.125099 3.624944 32 H 3.131939 4.461794 5.200859 6.636536 7.615861 33 H 1.080476 2.854826 3.539239 4.812918 5.838333 34 H 4.375823 2.655589 1.924539 2.487722 3.075461 35 H 4.872432 2.749966 2.166466 1.092105 2.154474 36 H 8.144791 5.732916 5.869196 4.953815 5.683876 37 H 8.579325 6.487949 6.781019 6.303461 7.067057 38 H 10.039803 8.262454 8.510132 8.263332 8.882935 39 H 8.602629 7.243162 6.914239 7.064382 7.216327 40 H 6.852433 5.129383 4.619183 4.608374 4.789508 41 H 3.913653 3.807966 2.725460 3.871167 3.833155 42 H 5.362972 6.109014 5.433899 6.185455 6.093884 43 H 4.886550 5.066506 4.698362 5.102205 5.371716 44 H 2.733445 1.090361 2.190364 2.807753 4.226703 45 H 3.308984 1.090311 2.180513 2.762011 4.198779 46 H 6.023850 4.220634 2.781890 2.169546 1.092037 47 H 6.795302 4.715334 3.510896 2.171498 1.092344 48 H 5.800447 4.242347 2.824881 2.173986 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034766 2.503543 3.719573 1.400258 22 C 5.972910 4.411623 3.775457 2.453546 2.420883 23 C 6.316427 5.202701 4.266743 1.435424 2.792145 24 C 5.538498 4.939359 3.764804 2.453769 2.421024 25 C 4.155892 3.756639 2.486857 3.720075 1.399873 26 C 3.866643 6.243128 5.748517 10.258683 6.749519 27 C 4.882180 7.240846 6.554869 10.498084 7.363940 28 C 6.137850 8.534723 7.908907 11.833900 8.745452 29 C 6.585750 8.991442 8.551312 12.879517 9.539196 30 C 5.874224 8.214221 7.955365 12.693958 9.079911 31 C 4.527833 6.848401 6.598262 11.451270 7.747345 32 H 6.812715 8.022362 7.120167 8.897738 7.200353 33 H 5.697683 7.608884 7.193533 11.235539 8.050068 34 H 2.452585 4.194855 3.175102 7.071876 3.772033 35 H 2.120057 4.267357 4.329137 9.790000 5.699093 36 H 3.489688 1.079781 2.208797 6.611421 2.940091 37 H 4.822885 2.753564 2.729234 4.584729 2.161152 38 H 6.859491 5.077101 4.648593 2.675413 3.403667 39 H 6.179937 5.875689 4.633378 2.675762 3.403989 40 H 3.778713 4.023038 2.686531 4.593561 2.150956 41 H 4.904071 7.143375 6.283355 9.740102 6.905357 42 H 7.650932 10.059248 9.629148 13.898150 10.611087 43 H 6.517847 8.773355 8.654944 13.585770 9.854569 44 H 3.356168 5.095553 4.951173 9.787918 6.059460 45 H 2.579633 3.931034 3.509192 8.029973 4.423498 46 H 2.771816 4.805726 4.202342 8.590472 5.102811 47 H 2.697417 4.501044 4.416726 9.468551 5.611723 48 H 3.440360 5.716467 5.412473 10.249637 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789276 2.426750 1.399154 0.000000 25 C 2.414421 2.789180 2.407556 1.386117 0.000000 26 C 8.005824 9.042368 8.997974 7.904681 6.702535 27 C 8.678784 9.581012 9.337479 8.131680 7.056556 28 C 10.061981 10.964303 10.697970 9.472016 8.421316 29 C 10.818278 11.820289 11.680817 10.510315 9.378111 30 C 10.293816 11.396382 11.419506 10.343104 9.121261 31 C 8.937344 10.064355 10.147677 9.121921 7.867663 32 H 7.958729 8.392481 8.116716 7.367767 6.879359 33 H 9.047094 10.005580 10.068134 9.183561 8.136030 34 H 5.091462 5.978171 5.818159 4.709113 3.526654 35 H 6.793392 8.061472 8.385692 7.534673 6.162438 36 H 2.942654 4.262007 5.272424 5.281552 4.281340 37 H 1.084394 2.133392 3.385684 3.873435 3.402005 38 H 2.146831 1.083860 2.157614 3.408535 3.873015 39 H 3.873250 3.408643 2.157054 1.083981 2.147630 40 H 3.395717 3.872732 3.390734 2.142424 1.083568 41 H 8.238882 9.026179 8.650713 7.392174 6.418892 42 H 11.896274 12.887135 12.719650 11.529499 10.419227 43 H 11.021486 12.176225 12.282696 11.252622 9.998035 44 H 6.996767 8.149123 8.469482 7.717616 6.493454 45 H 5.341790 6.429208 6.724726 6.024398 4.851697 46 H 6.461552 7.448714 7.319086 6.159435 4.927947 47 H 6.817049 7.974649 8.117545 7.145079 5.828693 48 H 7.844091 8.946231 8.938046 7.824658 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385302 0.000000 29 C 2.825229 2.428910 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720486 2.394077 1.384315 32 H 5.559259 5.492103 6.269270 7.036556 7.090124 33 H 3.050278 3.544653 3.919429 3.900444 3.445944 34 H 3.196752 3.609165 4.993496 5.876988 5.634911 35 H 2.758513 4.040217 4.998751 5.055833 4.099594 36 H 7.296784 8.316043 9.604892 10.031252 9.209557 37 H 8.304552 9.118231 10.487063 11.128991 10.480198 38 H 10.013690 10.597150 11.981326 12.807188 12.337563 39 H 8.131706 8.174259 9.461525 10.592617 10.567035 40 H 5.898131 6.137357 7.480373 8.486051 8.320213 41 H 2.146049 1.081635 2.145983 3.402899 3.867491 42 H 3.908209 3.404896 2.147715 1.083161 2.162211 43 H 3.410132 3.868856 3.377244 2.162193 1.083384 44 H 2.752838 3.993136 4.928727 4.988013 4.059290 45 H 3.461361 4.469105 5.690036 6.121685 5.431055 46 H 3.332395 3.678410 4.770578 5.475993 5.248152 47 H 4.010124 4.742972 5.666642 5.989802 5.425327 48 H 2.668715 3.205893 3.956604 4.270770 3.875378 31 32 33 34 35 31 C 0.000000 32 H 6.399139 0.000000 33 H 2.983699 4.162755 0.000000 34 H 4.434741 5.026421 4.940788 0.000000 35 H 2.823945 7.125599 4.717503 3.490630 0.000000 36 H 7.846077 8.836533 8.537623 5.235103 5.212426 37 H 9.101549 8.416455 9.218570 5.621937 6.806312 38 H 10.990891 9.138992 10.837223 6.998889 8.928228 39 H 9.422338 7.415623 9.463912 4.995807 8.072148 40 H 7.124640 6.526304 7.563994 2.752167 5.623867 41 H 3.367026 5.154312 4.127938 3.169627 4.522690 42 H 3.386796 7.794874 4.662432 6.930411 6.063107 43 H 2.135611 7.882628 3.961371 6.556477 4.572299 44 H 2.821863 5.161064 2.695791 3.633811 2.562406 45 H 4.113925 4.605655 3.796527 2.540024 3.070393 46 H 4.258864 7.390201 6.180677 2.647552 3.061409 47 H 4.432531 8.586688 6.758131 3.888616 2.512404 48 H 3.076571 7.833221 5.640884 3.742601 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726902 2.457345 0.000000 39 H 6.291905 4.957375 4.303539 0.000000 40 H 4.747525 4.298136 4.956574 2.472075 0.000000 41 H 8.219111 8.789831 10.064628 7.332269 5.454996 42 H 11.095177 12.212060 13.878544 11.571025 9.507460 43 H 9.719652 11.124180 13.085645 11.528939 9.238498 44 H 5.985629 7.000143 8.945293 8.242331 6.075977 45 H 4.836536 5.447502 7.241190 6.598943 4.561467 46 H 5.816581 6.899039 8.475640 6.380685 4.040617 47 H 5.393010 7.007444 8.908451 7.556086 5.157887 48 H 6.714286 8.125816 9.936721 8.085671 5.700158 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518450 0.000000 44 H 4.475961 5.984971 4.539068 0.000000 45 H 4.538466 7.176853 6.087647 1.771926 0.000000 46 H 3.518046 6.435844 6.082563 4.762068 4.411496 47 H 4.911869 6.909228 6.005722 4.906638 4.853128 48 H 3.563944 5.171982 4.573531 4.424005 4.756339 46 47 48 46 H 0.000000 47 H 1.775950 0.000000 48 H 1.774655 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): 0.2318988 0.0729721 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4730836357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306271887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000017 -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 9.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 0.000002263 0.000001214 2 9 0.000000993 0.000002170 0.000000595 3 9 -0.000001250 -0.000000455 -0.000001022 4 8 -0.000001823 -0.000000485 0.000001185 5 7 0.000002499 -0.000000659 -0.000000453 6 7 0.000002184 -0.000000665 -0.000000492 7 7 0.000001658 -0.000001733 -0.000001013 8 7 -0.000000425 0.000000842 -0.000000168 9 7 -0.000000630 -0.000003011 -0.000002298 10 6 0.000001812 -0.000002517 0.000000139 11 6 0.000001454 0.000000249 0.000000804 12 6 0.000000620 0.000000469 0.000000520 13 6 0.000000534 0.000000397 -0.000000208 14 6 -0.000000817 0.000001761 0.000001351 15 6 -0.000001509 0.000001125 0.000000511 16 6 0.000000051 0.000000523 0.000000180 17 6 -0.000000403 0.000000771 0.000000939 18 6 0.000000078 0.000000382 0.000000292 19 6 0.000000549 -0.000002850 -0.000001191 20 6 -0.000000167 -0.000000635 -0.000000156 21 6 0.000000449 -0.000000793 0.000000146 22 6 0.000001303 -0.000001065 -0.000001370 23 6 -0.000000645 -0.000001140 -0.000001831 24 6 -0.000000878 -0.000001696 -0.000000233 25 6 -0.000000423 -0.000000504 -0.000000619 26 6 -0.000000108 0.000000834 0.000000076 27 6 -0.000001302 -0.000000444 0.000000543 28 6 -0.000001085 0.000000050 -0.000000354 29 6 -0.000000808 0.000000971 0.000000291 30 6 -0.000001087 0.000001101 0.000002019 31 6 -0.000000258 0.000001009 0.000000315 32 1 0.000002492 -0.000002361 -0.000001029 33 1 0.000001710 -0.000000265 0.000000149 34 1 0.000000276 -0.000000037 -0.000001447 35 1 -0.000000206 0.000001757 0.000001173 36 1 0.000000376 0.000001722 0.000001098 37 1 0.000000905 0.000000273 0.000000417 38 1 0.000000657 -0.000001082 -0.000000067 39 1 -0.000000785 -0.000002473 -0.000001821 40 1 -0.000000957 -0.000000952 -0.000000870 41 1 -0.000001021 -0.000000398 -0.000000881 42 1 -0.000001008 0.000000802 0.000000015 43 1 -0.000000036 0.000001838 0.000000931 44 1 0.000001362 0.000000838 0.000000680 45 1 0.000001261 -0.000000013 0.000000707 46 1 -0.000002059 0.000000878 0.000000220 47 1 -0.000002035 0.000001856 0.000000851 48 1 -0.000002049 0.000001353 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001254 RMS 0.000000275 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 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= 7.55D-11 DEPred=-3.79D-12 R=-1.99D+01 Trust test=-1.99D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00225 0.00444 0.00539 0.00630 Eigenvalues --- 0.00742 0.01063 0.01224 0.01299 0.01410 Eigenvalues --- 0.01604 0.01726 0.01757 0.01846 0.01914 Eigenvalues --- 0.01951 0.02015 0.02103 0.02138 0.02159 Eigenvalues --- 0.02217 0.02236 0.02296 0.02353 0.02375 Eigenvalues --- 0.02533 0.02659 0.02857 0.02901 0.02990 Eigenvalues --- 0.03213 0.03647 0.03865 0.04291 0.04748 Eigenvalues --- 0.04909 0.05178 0.05250 0.05452 0.05589 Eigenvalues --- 0.05764 0.05895 0.06799 0.07340 0.07639 Eigenvalues --- 0.08064 0.08361 0.08697 0.09459 0.10176 Eigenvalues --- 0.11546 0.12085 0.12823 0.13153 0.13498 Eigenvalues --- 0.13826 0.14143 0.14468 0.14815 0.15002 Eigenvalues --- 0.15243 0.15580 0.15719 0.16081 0.16323 Eigenvalues --- 0.17026 0.17379 0.18137 0.18732 0.19376 Eigenvalues --- 0.20117 0.20538 0.20601 0.21083 0.21410 Eigenvalues --- 0.21996 0.22178 0.22512 0.22616 0.22787 Eigenvalues --- 0.23578 0.23981 0.25387 0.26291 0.26627 Eigenvalues --- 0.27464 0.27726 0.28323 0.28879 0.30161 Eigenvalues --- 0.30691 0.31191 0.32622 0.32741 0.33477 Eigenvalues --- 0.33864 0.34184 0.34316 0.34719 0.34824 Eigenvalues --- 0.35196 0.35217 0.35360 0.35420 0.35491 Eigenvalues --- 0.35696 0.35788 0.36060 0.36259 0.36372 Eigenvalues --- 0.37011 0.37294 0.38069 0.39606 0.40163 Eigenvalues --- 0.40795 0.41898 0.42269 0.43221 0.43335 Eigenvalues --- 0.43947 0.44687 0.44992 0.46191 0.46578 Eigenvalues --- 0.47328 0.47844 0.48604 0.49485 0.49816 Eigenvalues --- 0.51085 0.51311 0.51851 0.54203 0.59193 Eigenvalues --- 0.59453 0.64258 1.23764 Eigenvalue 1 is 6.63D-07 Eigenvector: D67 D28 D93 D75 D63 1 0.22543 0.22141 -0.20939 -0.20627 0.19843 D76 D65 D26 D12 D7 1 -0.19081 0.18776 -0.18243 0.17022 -0.17005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-3.76111519D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02027 0.58967 0.21580 0.09784 0.07641 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.011209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927849 6.677459 2 9 0 -2.006635 10.812453 2.835596 3 9 0 2.412500 9.468876 0.000280 4 8 0 1.072988 8.393399 4.471688 5 7 0 1.117139 11.170052 5.084232 6 7 0 2.152177 10.906937 5.913905 7 7 0 2.698854 12.551820 4.461762 8 7 0 -0.511451 7.358175 6.486302 9 7 0 3.789867 4.281577 11.978324 10 6 0 3.071494 11.760082 5.502129 11 6 0 1.463209 12.146021 4.227226 12 6 0 -0.104862 10.396231 5.145460 13 6 0 -0.064432 9.169055 4.193658 14 6 0 -1.365223 8.319597 4.372331 15 6 0 -1.373926 7.104417 3.433674 16 6 0 -1.499469 7.859426 5.800518 17 6 0 -2.209285 7.235688 8.040671 18 6 0 -0.890995 7.007046 7.765400 19 6 0 2.997845 4.743936 11.268240 20 6 0 0.109625 6.428805 8.681401 21 6 0 -0.108412 6.398256 10.064242 22 6 0 0.832821 5.843351 10.916329 23 6 0 2.017468 5.315885 10.389504 24 6 0 2.251196 5.348625 9.010400 25 6 0 1.300495 5.902359 8.167271 26 6 0 0.062702 9.652301 2.751560 27 6 0 1.188244 9.325194 1.997436 28 6 0 1.313646 9.799295 0.701841 29 6 0 0.353459 10.599911 0.105918 30 6 0 -0.775099 10.932390 0.846871 31 6 0 -0.898901 10.457698 2.141346 32 1 0 4.042807 11.817523 5.972736 33 1 0 0.793200 12.525526 3.469273 34 1 0 0.904148 7.946051 5.320588 35 1 0 -2.219752 8.957271 4.136015 36 1 0 -2.757812 7.022095 8.945891 37 1 0 -1.011559 6.825373 10.485913 38 1 0 0.658243 5.825179 11.985883 39 1 0 3.169857 4.940074 8.605226 40 1 0 1.475264 5.923999 7.098109 41 1 0 1.961439 8.705068 2.430502 42 1 0 0.486028 10.953342 -0.909340 43 1 0 -1.558329 11.555698 0.432433 44 1 0 -0.946316 11.045133 4.900982 45 1 0 -0.210042 10.061586 6.177801 46 1 0 -0.494873 6.482324 3.614809 47 1 0 -2.270638 6.503220 3.600060 48 1 0 -1.365158 7.426841 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649053 4.244137 4.790034 0.000000 5 N 5.471998 3.865515 5.515300 2.843758 0.000000 6 N 5.994156 5.175001 6.091531 3.092331 1.352365 7 N 7.660718 5.273656 5.430596 4.464975 2.190565 8 N 2.553176 5.243593 7.421121 2.764201 4.375901 9 N 9.348825 12.642834 13.125500 8.979872 10.105596 10 C 7.269415 5.813415 5.996185 4.048504 2.083813 11 C 6.607088 3.969239 5.092675 3.780768 1.344149 12 C 4.096432 3.020837 5.802584 2.419222 1.447699 13 C 4.035573 2.883963 4.879498 1.404516 2.488618 14 C 2.848937 2.997882 5.891254 2.441351 3.846299 15 C 3.717699 3.808878 5.631686 2.954037 5.045704 16 C 1.733227 4.215252 7.178899 2.944223 4.280181 17 C 1.717993 6.318791 9.539178 4.985103 5.940105 18 C 2.539595 6.326828 8.790380 4.077713 5.343397 19 C 8.191564 11.531748 12.232523 7.950899 9.114493 20 C 3.986055 7.607126 9.481937 4.744406 6.036070 21 C 4.704283 8.679960 10.819752 6.054169 7.005178 22 C 6.078599 9.902158 11.610338 6.934972 7.903666 23 C 6.760586 10.171882 11.195506 6.736741 7.951590 24 C 6.292508 9.279588 9.908822 5.590951 7.112658 25 C 4.975487 7.966987 8.980888 4.462553 6.106336 26 C 5.265281 2.373851 3.622808 2.358888 2.976032 27 C 6.429404 3.622389 2.346930 2.646402 3.596786 28 C 7.599786 4.074760 1.344933 4.030658 4.595970 29 C 7.843676 3.614742 2.351606 4.944326 5.068715 30 C 6.923995 2.342241 3.608237 4.795956 4.646749 31 C 5.600119 1.354588 4.065380 3.685128 3.637643 32 H 8.070162 6.888219 6.621501 4.774683 3.125411 33 H 6.765036 3.342939 4.898893 4.261172 2.133152 34 H 4.126560 4.781643 5.735835 0.974299 3.239663 35 H 2.848933 2.275568 6.230875 3.357494 4.114651 36 H 2.453863 7.229577 10.618042 6.047644 6.865362 37 H 4.432328 8.684143 11.342874 6.555528 7.251603 38 H 6.777278 10.756497 12.649452 7.951786 8.741341 39 H 7.114969 9.724687 9.753396 5.780005 7.444708 40 H 4.914971 7.361360 7.988977 3.627376 5.630722 41 H 6.571627 4.511185 2.587052 2.247870 3.719041 42 H 8.877846 4.500863 2.596602 5.987762 6.030603 43 H 7.363400 2.555110 4.506558 5.765374 5.380157 44 H 4.130602 2.333289 6.146797 3.360591 2.075339 45 H 3.542153 3.868059 6.737269 2.709213 2.045972 46 H 4.208273 4.652163 5.516986 2.616226 5.170356 47 H 3.467222 4.384472 6.609487 3.938572 5.954756 48 H 4.613240 3.474525 4.914456 3.348399 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473954 6.432633 0.000000 9 N 9.129875 11.228800 7.624244 0.000000 10 C 1.320060 1.359438 5.760457 9.918932 0.000000 11 C 2.203381 1.321552 5.650325 11.284606 2.088278 12 C 2.438350 3.602059 3.345587 9.962226 3.475131 13 C 3.300430 4.376154 2.955559 9.967151 4.273119 14 C 4.630646 5.868257 2.474294 10.036517 5.726939 15 C 5.748400 6.878859 3.182262 10.375173 6.761322 16 C 4.757594 6.437138 1.302970 8.885008 6.016465 17 C 6.084699 8.072154 2.305148 7.760265 7.402767 18 C 5.281864 7.385497 1.379651 6.862024 6.589011 19 C 8.207719 10.362461 6.482001 1.159868 9.081837 20 C 5.646656 7.874057 2.463316 5.387436 6.877714 21 C 6.531751 8.782646 3.726331 4.831213 7.724885 22 C 7.239120 9.494581 4.871026 3.508717 8.326639 23 C 7.163030 9.378761 5.079504 2.595292 8.156290 24 C 6.363405 8.530916 4.247539 3.509227 7.354429 25 C 5.554172 7.739608 2.868485 4.831980 6.674753 26 C 3.992549 4.275664 4.420517 11.307945 4.589248 27 C 4.332413 4.331970 5.187296 11.481491 4.664567 28 C 5.394035 4.861297 6.538351 12.795935 5.475169 29 C 6.087886 5.318290 7.208760 13.881076 6.152463 30 C 5.851873 5.268619 6.681894 13.747054 6.095308 31 C 4.872688 4.765871 5.351243 12.525780 5.362378 32 H 2.099312 2.151382 6.394592 9.639583 1.080843 33 H 3.231543 2.148777 6.124221 12.220747 3.147861 34 H 3.267484 5.017137 1.925723 8.129034 4.390578 35 H 5.106452 6.100785 3.316511 10.930665 6.141604 36 H 6.956503 8.969976 3.347934 7.718691 8.263705 37 H 6.897221 9.102184 4.065818 5.634880 8.115465 38 H 8.057607 10.296805 5.827834 3.491394 9.115148 39 H 6.624375 8.679217 4.887646 3.492251 7.493423 40 H 5.166259 7.237093 2.525511 5.645479 6.257393 41 H 4.125372 4.412176 4.937491 10.680418 4.472160 42 H 7.023879 6.024988 8.283460 14.883538 6.960057 43 H 6.650961 5.945702 7.440731 14.656863 6.868687 44 H 3.262786 3.968663 4.036831 10.875012 4.124964 45 H 2.522764 4.196156 2.737600 9.113389 3.756314 46 H 5.645345 6.910572 3.002144 9.651460 6.643469 47 H 6.656418 7.875528 3.486557 10.576423 7.732453 48 H 6.074526 6.861003 4.184776 11.331412 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839249 3.921323 2.560289 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220868 4.774921 4.810178 3.917143 4.683959 18 C 6.668584 4.355304 4.256152 3.668869 4.359650 19 C 10.330627 8.891775 8.888697 8.909280 9.277105 20 C 7.372816 5.318774 5.261094 4.931364 5.495090 21 C 8.341316 6.338631 6.491766 6.137505 6.787092 22 C 9.212228 7.410189 7.553786 7.333969 7.902540 23 C 9.215836 7.603565 7.587472 7.528031 7.942541 24 C 8.348908 6.779904 6.569538 6.589146 6.879258 25 C 7.384696 5.594752 5.322023 5.229785 5.568160 26 C 3.218330 2.512422 1.526217 2.538104 3.003480 27 C 3.606194 3.567814 2.533173 3.629262 3.682301 28 C 4.237669 4.702579 3.806453 4.778948 4.684904 29 C 4.539514 5.064437 4.351046 5.133808 5.126041 30 C 4.231988 4.383441 3.849075 4.427619 4.658704 31 C 3.575038 3.107889 2.562991 3.125096 3.624949 32 H 3.131939 4.461795 5.200857 6.636533 7.615852 33 H 1.080476 2.854823 3.539232 4.812914 5.838332 34 H 4.375813 2.655589 1.924541 2.487725 3.075453 35 H 4.872437 2.749972 2.166467 1.092105 2.154477 36 H 8.144779 5.732906 5.869195 4.953813 5.683876 37 H 8.579331 6.487956 6.781030 6.303464 7.067054 38 H 10.039809 8.262459 8.510143 8.263335 8.882929 39 H 8.602628 7.243163 6.914249 7.064384 7.216321 40 H 6.852421 5.129376 4.619187 4.608375 4.789504 41 H 3.913644 3.807969 2.725464 3.871172 3.833158 42 H 5.362992 6.109020 5.433901 6.185451 6.093884 43 H 4.886577 5.066513 4.698362 5.102200 5.371718 44 H 2.733443 1.090362 2.190364 2.807757 4.226710 45 H 3.308984 1.090311 2.180513 2.762008 4.198774 46 H 6.023837 4.220625 2.781883 2.169544 1.092036 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242358 2.824889 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034766 2.503545 3.719572 1.400258 22 C 5.972911 4.411624 3.775457 2.453545 2.420882 23 C 6.316426 5.202702 4.266743 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866642 6.243127 5.748522 10.258702 6.749530 27 C 4.882182 7.240851 6.554880 10.498114 7.363958 28 C 6.137851 8.534726 7.908917 11.833934 8.745470 29 C 6.585747 8.991438 8.551316 12.879544 9.539208 30 C 5.874218 8.214210 7.955363 12.693975 9.079916 31 C 4.527829 6.848393 6.598261 11.451284 7.747349 32 H 6.812710 8.022358 7.120164 8.897750 7.200352 33 H 5.697676 7.608875 7.193528 11.235546 8.050065 34 H 2.452593 4.194870 3.175118 7.071893 3.772051 35 H 2.120057 4.267352 4.329135 9.790003 5.699094 36 H 3.489688 1.079781 2.208798 6.611422 2.940092 37 H 4.822888 2.753565 2.729236 4.584728 2.161153 38 H 6.859491 5.077101 4.648593 2.675413 3.403667 39 H 6.179936 5.875690 4.633378 2.675762 3.403989 40 H 3.778711 4.023041 2.686531 4.593561 2.150956 41 H 4.904080 7.143389 6.283374 9.740140 6.905384 42 H 7.650929 10.059243 9.629152 13.898181 10.611100 43 H 6.517839 8.773341 8.654940 13.585785 9.854571 44 H 3.356169 5.095547 4.951171 9.787924 6.059460 45 H 2.579627 3.931025 3.509186 8.029976 4.423494 46 H 2.771813 4.805728 4.202339 8.590465 5.102807 47 H 2.697408 4.501033 4.416708 9.468526 5.611703 48 H 3.440360 5.716465 5.412471 10.249636 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386117 0.000000 26 C 8.005836 9.042381 8.997989 7.904696 6.702546 27 C 8.678804 9.581034 9.337504 8.131705 7.056576 28 C 10.062001 10.964327 10.697997 9.472044 8.421338 29 C 10.818292 11.820306 11.680839 10.510338 9.378128 30 C 10.293822 11.396390 11.419518 10.343119 9.121270 31 C 8.937350 10.064362 10.147687 9.121932 7.867670 32 H 7.958737 8.392488 8.116719 7.367762 6.879348 33 H 9.047096 10.005582 10.068135 9.183558 8.136023 34 H 5.091483 5.978190 5.818175 4.709126 3.526666 35 H 6.793393 8.061474 8.385693 7.534675 6.162438 36 H 2.942653 4.262007 5.272425 5.281555 4.281344 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238911 9.026210 8.650746 7.392207 6.418921 42 H 11.896288 12.887154 12.719674 11.529524 10.419245 43 H 11.021489 12.176230 12.282705 11.252633 9.998042 44 H 6.996771 8.149126 8.469484 7.717616 6.493452 45 H 5.341792 6.429209 6.724725 6.024394 4.851689 46 H 6.461549 7.448709 7.319080 6.159430 4.927943 47 H 6.817029 7.974627 8.117522 7.145058 5.828674 48 H 7.844091 8.946230 8.938045 7.824659 6.542582 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559263 5.492108 6.269283 7.036577 7.090146 33 H 3.050272 3.544642 3.919424 3.900452 3.445960 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758510 4.040213 4.998745 5.055824 4.099584 36 H 7.296781 8.316047 9.604893 10.031246 9.209543 37 H 8.304564 9.118250 10.487081 11.129003 10.480202 38 H 10.013704 10.597173 11.981350 12.807206 12.337571 39 H 8.131723 8.174286 9.461556 10.592643 10.567053 40 H 5.898141 6.137375 7.480394 8.486067 8.320222 41 H 2.146051 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993134 4.928725 4.988013 4.059291 45 H 3.461363 4.469108 5.690041 6.121690 5.431059 46 H 3.332393 3.678408 4.770578 5.475993 5.248151 47 H 4.010130 4.742974 5.666646 5.989808 5.425333 48 H 2.668727 3.205900 3.956611 4.270776 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.399153 0.000000 33 H 2.983707 4.162756 0.000000 34 H 4.434742 5.026408 4.940776 0.000000 35 H 2.823939 7.125604 4.717507 3.490635 0.000000 36 H 7.846065 8.836526 8.537609 5.235119 5.212420 37 H 9.101553 8.416469 9.218575 5.621960 6.806315 38 H 10.990898 9.139004 10.837227 6.998909 8.928229 39 H 9.422352 7.415615 9.463910 4.995816 8.072150 40 H 7.124647 6.526283 7.563982 2.752172 5.623867 41 H 3.367027 5.154307 4.127920 3.169632 4.522691 42 H 3.386795 7.794900 4.662443 6.930414 6.063098 43 H 2.135611 7.882655 3.961396 6.556478 4.572288 44 H 2.821864 5.161065 2.695788 3.633813 2.562417 45 H 4.113927 4.605659 3.796527 2.540025 3.070397 46 H 4.258865 7.390177 6.180664 2.647535 3.061409 47 H 4.432540 8.586676 6.758134 3.888605 2.512410 48 H 3.076584 7.833225 5.640895 3.742600 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726900 2.457343 0.000000 39 H 6.291909 4.957375 4.303540 0.000000 40 H 4.747530 4.298137 4.956574 2.472075 0.000000 41 H 8.219125 8.789859 10.064660 7.332303 5.455022 42 H 11.095169 12.212072 13.878562 11.571055 9.507477 43 H 9.719634 11.124181 13.085650 11.528954 9.238504 44 H 5.985619 7.000149 8.945297 8.242332 6.075972 45 H 4.836523 5.447507 7.241194 6.598939 4.561453 46 H 5.816587 6.899038 8.475636 6.380678 4.040612 47 H 5.393002 7.007427 8.908429 7.556064 5.157870 48 H 6.714284 8.125816 9.936720 8.085672 5.700160 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475959 5.984972 4.539072 0.000000 45 H 4.538471 7.176860 6.087652 1.771928 0.000000 46 H 3.518046 6.435844 6.082563 4.762065 4.411482 47 H 4.911872 6.909232 6.005729 4.906648 4.853120 48 H 3.563951 5.171987 4.573539 4.424021 4.756344 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726597959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302033673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000022 0.000006 -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 5.77D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2802 2683. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001920 0.000001289 2 9 0.000000411 0.000001825 0.000001225 3 9 -0.000001593 -0.000000599 -0.000000679 4 8 -0.000000481 -0.000000355 -0.000000304 5 7 0.000001506 -0.000000317 -0.000000036 6 7 0.000001823 -0.000001323 -0.000000320 7 7 0.000001934 -0.000001394 -0.000000400 8 7 -0.000000207 0.000000323 0.000000299 9 7 -0.000000014 -0.000003017 -0.000002012 10 6 0.000002097 -0.000001666 -0.000000604 11 6 0.000001925 -0.000000541 -0.000000036 12 6 0.000000968 0.000000283 0.000000338 13 6 -0.000000046 0.000000483 0.000000192 14 6 -0.000000476 0.000001246 0.000000599 15 6 -0.000001746 0.000001363 0.000000478 16 6 -0.000000404 0.000001270 0.000000548 17 6 0.000000261 0.000001200 0.000000884 18 6 -0.000000009 0.000000426 0.000000339 19 6 -0.000000175 -0.000002606 -0.000001571 20 6 -0.000000056 -0.000000302 -0.000000191 21 6 0.000000454 -0.000000235 -0.000000252 22 6 0.000000503 -0.000001098 -0.000000569 23 6 0.000000001 -0.000001723 -0.000001090 24 6 -0.000000574 -0.000001698 -0.000001173 25 6 -0.000000726 -0.000001020 -0.000000762 26 6 -0.000000480 0.000000592 0.000000215 27 6 -0.000000960 -0.000000071 -0.000000199 28 6 -0.000000989 -0.000000011 -0.000000284 29 6 -0.000000878 0.000000803 0.000000251 30 6 -0.000000323 0.000001398 0.000000856 31 6 0.000000016 0.000001174 0.000000834 32 1 0.000002294 -0.000002441 -0.000001032 33 1 0.000001795 -0.000000039 0.000000457 34 1 -0.000000462 -0.000000312 -0.000000310 35 1 -0.000000252 0.000001789 0.000001097 36 1 0.000000435 0.000001469 0.000000999 37 1 0.000000965 0.000000185 0.000000307 38 1 0.000000906 -0.000001084 -0.000000458 39 1 -0.000001011 -0.000002260 -0.000001641 40 1 -0.000000993 -0.000000984 -0.000000810 41 1 -0.000001104 -0.000000648 -0.000000634 42 1 -0.000000985 0.000000799 0.000000273 43 1 -0.000000071 0.000001921 0.000001171 44 1 0.000001419 0.000000838 0.000000887 45 1 0.000001269 0.000000256 0.000000491 46 1 -0.000002046 0.000000744 0.000000041 47 1 -0.000002061 0.000001928 0.000000751 48 1 -0.000001913 0.000001508 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000289 RMS 0.000000071 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 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= -7.59D-11 DEPred=-6.01D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00232 0.00509 0.00627 0.00737 Eigenvalues --- 0.00886 0.01079 0.01164 0.01317 0.01505 Eigenvalues --- 0.01632 0.01674 0.01812 0.01911 0.01965 Eigenvalues --- 0.02006 0.02043 0.02069 0.02131 0.02176 Eigenvalues --- 0.02190 0.02290 0.02305 0.02343 0.02406 Eigenvalues --- 0.02537 0.02675 0.02919 0.03010 0.03423 Eigenvalues --- 0.03560 0.03703 0.04015 0.04210 0.04568 Eigenvalues --- 0.04812 0.05066 0.05336 0.05505 0.05702 Eigenvalues --- 0.05939 0.06161 0.06875 0.07293 0.07899 Eigenvalues --- 0.08369 0.08663 0.09455 0.10417 0.11132 Eigenvalues --- 0.11856 0.12268 0.12840 0.12978 0.13153 Eigenvalues --- 0.13759 0.14086 0.14289 0.14907 0.15177 Eigenvalues --- 0.15478 0.15524 0.15710 0.15767 0.16052 Eigenvalues --- 0.16449 0.17482 0.17995 0.19140 0.19508 Eigenvalues --- 0.20192 0.20429 0.20659 0.20911 0.21903 Eigenvalues --- 0.22151 0.22411 0.22784 0.23033 0.23364 Eigenvalues --- 0.23614 0.24801 0.25430 0.26045 0.26861 Eigenvalues --- 0.27407 0.27899 0.28643 0.29796 0.29991 Eigenvalues --- 0.30972 0.31586 0.32311 0.32964 0.33544 Eigenvalues --- 0.34007 0.34146 0.34457 0.34609 0.34831 Eigenvalues --- 0.35145 0.35209 0.35412 0.35465 0.35586 Eigenvalues --- 0.35703 0.35927 0.36021 0.36321 0.36541 Eigenvalues --- 0.36869 0.37486 0.38452 0.39100 0.40066 Eigenvalues --- 0.41288 0.41619 0.42649 0.43231 0.43696 Eigenvalues --- 0.44134 0.44935 0.45316 0.45939 0.47051 Eigenvalues --- 0.47469 0.48505 0.48897 0.49293 0.50405 Eigenvalues --- 0.51978 0.52307 0.53489 0.55265 0.59382 Eigenvalues --- 0.61718 0.66343 1.25479 Eigenvalue 1 is 4.12D-06 Eigenvector: D16 D19 D15 D38 D44 1 0.27371 0.23087 0.20379 -0.17840 -0.16631 D37 D36 D18 D12 D42 1 -0.16533 -0.16234 0.16095 0.15440 -0.14334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-2.50340414D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45394 0.08092 0.45795 0.16017 -0.15299 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13505 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 -0.00001 -0.00001 0.00335 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10969 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 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 0.000011 0.000004 NO Predicted change in Energy=-5.393510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927849 6.677462 2 9 0 -2.006629 10.812461 2.835587 3 9 0 2.412510 9.468856 0.000289 4 8 0 1.072979 8.393395 4.471694 5 7 0 1.117132 11.170055 5.084240 6 7 0 2.152166 10.906939 5.913916 7 7 0 2.698850 12.551818 4.461771 8 7 0 -0.511454 7.358178 6.486300 9 7 0 3.789884 4.281585 11.978308 10 6 0 3.071484 11.760081 5.502141 11 6 0 1.463204 12.146024 4.227236 12 6 0 -0.104869 10.396234 5.145460 13 6 0 -0.064437 9.169054 4.193661 14 6 0 -1.365230 8.319599 4.372333 15 6 0 -1.373937 7.104421 3.433673 16 6 0 -1.499473 7.859429 5.800519 17 6 0 -2.209285 7.235687 8.040671 18 6 0 -0.890995 7.007044 7.765398 19 6 0 2.997857 4.743944 11.268230 20 6 0 0.109626 6.428804 8.681396 21 6 0 -0.108405 6.398261 10.064238 22 6 0 0.832830 5.843357 10.916323 23 6 0 2.017476 5.315890 10.389495 24 6 0 2.251200 5.348625 9.010390 25 6 0 1.300494 5.902354 8.167263 26 6 0 0.062703 9.652300 2.751562 27 6 0 1.188245 9.325183 1.997442 28 6 0 1.313655 9.799282 0.701847 29 6 0 0.353475 10.599904 0.105919 30 6 0 -0.775084 10.932389 0.846868 31 6 0 -0.898894 10.457701 2.141345 32 1 0 4.042797 11.817521 5.972750 33 1 0 0.793196 12.525531 3.469283 34 1 0 0.904140 7.946047 5.320595 35 1 0 -2.219757 8.957276 4.136018 36 1 0 -2.757807 7.022093 8.945893 37 1 0 -1.011552 6.825378 10.485910 38 1 0 0.658254 5.825186 11.985878 39 1 0 3.169858 4.940072 8.605215 40 1 0 1.475260 5.923991 7.098100 41 1 0 1.961435 8.705052 2.430510 42 1 0 0.486048 10.953331 -0.909340 43 1 0 -1.558311 11.555697 0.432425 44 1 0 -0.946319 11.045137 4.900971 45 1 0 -0.210062 10.061597 6.177803 46 1 0 -0.494886 6.482324 3.614805 47 1 0 -2.270651 6.503226 3.600060 48 1 0 -1.365170 7.426844 2.390104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904462 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649046 4.244139 4.790034 0.000000 5 N 5.471995 3.865513 5.515309 2.843766 0.000000 6 N 5.994149 5.174999 6.091539 3.092338 1.352365 7 N 7.660715 5.273649 5.430605 4.464979 2.190564 8 N 2.553177 5.243599 7.421110 2.764189 4.375897 9 N 9.348826 12.642834 13.125467 8.979855 10.105583 10 C 7.269409 5.813410 5.996194 4.048509 2.083811 11 C 6.607087 3.969234 5.092690 3.780776 1.344149 12 C 4.096432 3.020836 5.802587 2.419226 1.447699 13 C 4.035571 2.883966 4.879499 1.404516 2.488622 14 C 2.848938 2.997889 5.891254 2.441348 3.846301 15 C 3.717699 3.808880 5.631683 2.954038 5.045709 16 C 1.733227 4.215261 7.178895 2.944216 4.280178 17 C 1.717993 6.318804 9.539171 4.985092 5.940100 18 C 2.539596 6.326837 8.790368 4.077701 5.343392 19 C 8.191565 11.531749 12.232494 7.950883 9.114482 20 C 3.986056 7.607133 9.481920 4.744392 6.036064 21 C 4.704283 8.679966 10.819734 6.054153 7.005166 22 C 6.078599 9.902162 11.610316 6.934955 7.903654 23 C 6.760586 10.171885 11.195481 6.736726 7.951579 24 C 6.292510 9.279591 9.908797 5.590938 7.112652 25 C 4.975488 7.966993 8.980868 4.462542 6.106336 26 C 5.265284 2.373851 3.622810 2.358889 2.976035 27 C 6.429403 3.622389 2.346931 2.646402 3.596794 28 C 7.599788 4.074760 1.344933 4.030657 4.595978 29 C 7.843683 3.614741 2.351606 4.944326 5.068719 30 C 6.924006 2.342240 3.608238 4.795956 4.646750 31 C 5.600128 1.354587 4.065381 3.685129 3.637642 32 H 8.070154 6.888214 6.621507 4.774686 3.125409 33 H 6.765036 3.342933 4.898914 4.261180 2.133151 34 H 4.126554 4.781649 5.735833 0.974299 3.239670 35 H 2.848934 2.275578 6.230880 3.357492 4.114650 36 H 2.453864 7.229592 10.618035 6.047632 6.865356 37 H 4.432326 8.684149 11.342858 6.555512 7.251590 38 H 6.777277 10.756502 12.649430 7.951770 8.741327 39 H 7.114970 9.724689 9.753369 5.779994 7.444706 40 H 4.914973 7.361366 7.988957 3.627367 5.630727 41 H 6.571622 4.511185 2.587053 2.247869 3.719055 42 H 8.877854 4.500863 2.596602 5.987762 6.030608 43 H 7.363414 2.555108 4.506558 5.765375 5.380158 44 H 4.130612 2.333282 6.146794 3.360593 2.075336 45 H 3.542146 3.868056 6.737277 2.709225 2.045973 46 H 4.208272 4.652164 5.516978 2.616229 5.170364 47 H 3.467221 4.384476 6.609486 3.938572 5.954759 48 H 4.613241 3.474525 4.914458 3.348404 5.237540 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473947 6.432626 0.000000 9 N 9.129856 11.228777 7.624243 0.000000 10 C 1.320059 1.359439 5.760449 9.918907 0.000000 11 C 2.203383 1.321551 5.650321 11.284590 2.088278 12 C 2.438351 3.602057 3.345587 9.962220 3.475129 13 C 3.300432 4.376154 2.955553 9.967139 4.273118 14 C 4.630646 5.868256 2.474292 10.036514 5.726938 15 C 5.748404 6.878860 3.182264 10.375174 6.761324 16 C 4.757589 6.437133 1.302970 8.885007 6.016458 17 C 6.084689 8.072148 2.305147 7.760266 7.402756 18 C 5.281855 7.385489 1.379651 6.862024 6.589001 19 C 8.207702 10.362441 6.482001 1.159868 9.081816 20 C 5.646646 7.874047 2.463316 5.387436 6.877702 21 C 6.531732 8.782629 3.726329 4.831215 7.724865 22 C 7.239101 9.494563 4.871025 3.508719 8.326617 23 C 7.163014 9.378744 5.079503 2.595292 8.156271 24 C 6.363396 8.530903 4.247539 3.509224 7.354416 25 C 5.554169 7.739603 2.868486 4.831978 6.674747 26 C 3.992551 4.275663 4.420511 11.307930 4.589248 27 C 4.332420 4.331976 5.187286 11.481467 4.664572 28 C 5.394041 4.861302 6.538342 12.795908 5.475174 29 C 6.087889 5.318289 7.208755 13.881054 6.152463 30 C 5.851874 5.268614 6.681892 13.747039 6.095304 31 C 4.872687 4.765865 5.351242 12.525769 5.362374 32 H 2.099311 2.151382 6.394582 9.639555 1.080842 33 H 3.231544 2.148777 6.124218 12.220732 3.147861 34 H 3.267488 5.017140 1.925712 8.129018 4.390580 35 H 5.106449 6.100783 3.316510 10.930662 6.141599 36 H 6.956490 8.969968 3.347933 7.718690 8.263692 37 H 6.897201 9.102167 4.065815 5.634884 8.115444 38 H 8.057586 10.296785 5.827832 3.491399 9.115124 39 H 6.624370 8.679208 4.887647 3.492248 7.493414 40 H 5.166262 7.237092 2.525514 5.645477 6.257393 41 H 4.125385 4.412189 4.937477 10.680390 4.472173 42 H 7.023883 6.024988 8.283455 14.883514 6.960059 43 H 6.650961 5.945697 7.440732 14.656852 6.868683 44 H 3.262785 3.968658 4.036836 10.875015 4.124960 45 H 2.522769 4.196158 2.737605 9.113395 3.756317 46 H 5.645354 6.910576 3.002146 9.651461 6.643475 47 H 6.656420 7.875529 3.486560 10.576427 7.732454 48 H 6.074535 6.861008 4.184778 11.331411 6.938705 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.346216 1.553553 0.000000 14 C 4.760527 2.549245 1.563829 0.000000 15 C 5.839253 3.921324 2.560290 1.535518 0.000000 16 C 5.443122 2.968064 2.521198 1.506484 2.487520 17 C 7.220864 4.774921 4.810174 3.917142 4.683958 18 C 6.668580 4.355304 4.256147 3.668867 4.359650 19 C 10.330613 8.891772 8.888688 8.909278 9.277107 20 C 7.372810 5.318774 5.261087 4.931363 5.495090 21 C 8.341303 6.338626 6.491756 6.137502 6.787093 22 C 9.212214 7.410184 7.553776 7.333966 7.902541 23 C 9.215823 7.603561 7.587463 7.528028 7.942543 24 C 8.348901 6.779904 6.569531 6.589145 6.879260 25 C 7.384695 5.594756 5.322019 5.229785 5.568161 26 C 3.218335 2.512423 1.526217 2.538105 3.003480 27 C 3.606207 3.567817 2.533173 3.629262 3.682299 28 C 4.237680 4.702581 3.806454 4.778949 4.684902 29 C 4.539519 5.064438 4.351047 5.133811 5.126041 30 C 4.231989 4.383440 3.849077 4.427623 4.658704 31 C 3.575036 3.107888 2.562993 3.125101 3.624950 32 H 3.131938 4.461794 5.200856 6.636531 7.615854 33 H 1.080476 2.854820 3.539236 4.812916 5.838336 34 H 4.375820 2.655596 1.924544 2.487726 3.075458 35 H 4.872436 2.749968 2.166467 1.092105 2.154477 36 H 8.144774 5.732905 5.869191 4.953812 5.683876 37 H 8.579318 6.487950 6.781021 6.303461 7.067053 38 H 10.039794 8.262454 8.510134 8.263332 8.882930 39 H 8.602623 7.243165 6.914243 7.064384 7.216323 40 H 6.852424 5.129383 4.619185 4.608376 4.789505 41 H 3.913661 3.807974 2.725464 3.871169 3.833153 42 H 5.362999 6.109022 5.433903 6.185454 6.093884 43 H 4.886576 5.066513 4.698364 5.102204 5.371717 44 H 2.733436 1.090361 2.190363 2.807758 4.226708 45 H 3.308983 1.090311 2.180518 2.762009 4.198779 46 H 6.023844 4.220629 2.781885 2.169545 1.092036 47 H 6.795307 4.715335 3.510895 2.171498 1.092344 48 H 5.800467 4.242361 2.824893 2.173992 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734862 6.613641 5.702160 0.000000 20 C 3.596574 2.537507 1.474673 4.227569 0.000000 21 C 4.716925 3.034766 2.503544 3.719573 1.400258 22 C 5.972909 4.411624 3.775457 2.453546 2.420882 23 C 6.316425 5.202701 4.266743 1.435425 2.792144 24 C 5.538498 4.939361 3.764804 2.453768 2.421025 25 C 4.155892 3.756641 2.486857 3.720074 1.399874 26 C 3.866641 6.243126 5.748518 10.258690 6.749523 27 C 4.882178 7.240844 6.554870 10.498093 7.363945 28 C 6.137848 8.534722 7.908908 11.833910 8.745457 29 C 6.585748 8.991439 8.551313 12.879526 9.539200 30 C 5.874221 8.214216 7.955364 12.693964 9.079913 31 C 4.527833 6.848398 6.598262 11.451276 7.747348 32 H 6.812703 8.022346 7.120153 8.897724 7.200338 33 H 5.697675 7.608872 7.193524 11.235533 8.050061 34 H 2.452588 4.194859 3.175106 7.071879 3.772038 35 H 2.120056 4.267352 4.329134 9.790000 5.699093 36 H 3.489688 1.079781 2.208797 6.611421 2.940090 37 H 4.822885 2.753564 2.729235 4.584730 2.161153 38 H 6.859489 5.077100 4.648593 2.675416 3.403666 39 H 6.179937 5.875691 4.633379 2.675762 3.403990 40 H 3.778713 4.023040 2.686531 4.593560 2.150957 41 H 4.904072 7.143378 6.283360 9.740115 6.905366 42 H 7.650930 10.059244 9.629148 13.898161 10.611092 43 H 6.517845 8.773350 8.654944 13.585777 9.854572 44 H 3.356174 5.095558 4.951181 9.787929 6.059469 45 H 2.579626 3.931023 3.509191 8.029983 4.423502 46 H 2.771815 4.805727 4.202339 8.590468 5.102808 47 H 2.697409 4.501032 4.416709 9.468531 5.611705 48 H 3.440362 5.716465 5.412472 10.249638 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789277 2.426749 1.399153 0.000000 25 C 2.414422 2.789179 2.407554 1.386117 0.000000 26 C 8.005827 9.042370 8.997978 7.904686 6.702540 27 C 8.678789 9.581017 9.337484 8.131687 7.056561 28 C 10.061986 10.964309 10.697977 9.472024 8.421322 29 C 10.818283 11.820294 11.680823 10.510323 9.378117 30 C 10.293818 11.396384 11.419509 10.343109 9.121264 31 C 8.937347 10.064357 10.147680 9.121926 7.867667 32 H 7.958714 8.392463 8.116697 7.367746 6.879340 33 H 9.047085 10.005570 10.068124 9.183552 8.136022 34 H 5.091468 5.978174 5.818161 4.709115 3.526656 35 H 6.793390 8.061471 8.385690 7.534674 6.162439 36 H 2.942651 4.262005 5.272423 5.281554 4.281342 37 H 1.084394 2.133393 3.385684 3.873436 3.402007 38 H 2.146830 1.083861 2.157615 3.408535 3.873015 39 H 3.873251 3.408643 2.157054 1.083982 2.147629 40 H 3.395718 3.872731 3.390733 2.142425 1.083569 41 H 8.238891 9.026188 8.650723 7.392184 6.418902 42 H 11.896279 12.887141 12.719657 11.529507 10.419233 43 H 11.021488 12.176228 12.282699 11.252627 9.998039 44 H 6.996776 8.149132 8.469489 7.717623 6.493462 45 H 5.341792 6.429211 6.724731 6.024406 4.851705 46 H 6.461550 7.448710 7.319082 6.159433 4.927944 47 H 6.817032 7.974630 8.117526 7.145062 5.828676 48 H 7.844091 8.946231 8.938047 7.824661 6.542584 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825231 2.428912 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390394 0.000000 31 C 1.394885 2.378961 2.720486 2.394077 1.384315 32 H 5.559261 5.492111 6.269284 7.036575 7.090141 33 H 3.050279 3.544659 3.919441 3.900462 3.445963 34 H 3.196755 3.609166 4.993497 5.876991 5.634915 35 H 2.758514 4.040216 4.998751 5.055833 4.099593 36 H 7.296781 8.316041 9.604889 10.031249 9.209550 37 H 8.304556 9.118236 10.487068 11.128996 10.480200 38 H 10.013694 10.597156 11.981333 12.807194 12.337565 39 H 8.131713 8.174268 9.461535 10.592626 10.567042 40 H 5.898135 6.137361 7.480378 8.486056 8.320216 41 H 2.146051 1.081634 2.145981 3.402899 3.867491 42 H 3.908211 3.404897 2.147716 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752831 3.993130 4.928721 4.988007 4.059284 45 H 3.461365 4.469115 5.690046 6.121692 5.431058 46 H 3.332392 3.678402 4.770572 5.475989 5.248148 47 H 4.010131 4.742973 5.666646 5.989810 5.425336 48 H 2.668731 3.205902 3.956612 4.270779 3.875387 31 32 33 34 35 31 C 0.000000 32 H 6.399147 0.000000 33 H 2.983707 4.162756 0.000000 34 H 4.434746 5.026409 4.940783 0.000000 35 H 2.823947 7.125600 4.717506 3.490636 0.000000 36 H 7.846072 8.836512 8.537606 5.235107 5.212421 37 H 9.101551 8.416445 9.218564 5.621945 6.806311 38 H 10.990893 9.138978 10.837214 6.998894 8.928226 39 H 9.422345 7.415605 9.463905 4.995807 8.072149 40 H 7.124644 6.526282 7.563984 2.752165 5.623868 41 H 3.367028 5.154317 4.127940 3.169629 4.522692 42 H 3.386796 7.794898 4.662455 6.930414 6.063107 43 H 2.135611 7.882650 3.961398 6.556482 4.572298 44 H 2.821856 5.161063 2.695776 3.633819 2.562413 45 H 4.113925 4.605663 3.796522 2.540040 3.070388 46 H 4.258865 7.390183 6.180670 2.647542 3.061410 47 H 4.432544 8.586676 6.758137 3.888608 2.512410 48 H 3.076587 7.833231 5.640902 3.742608 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726898 2.457343 0.000000 39 H 6.291907 4.957377 4.303541 0.000000 40 H 4.747528 4.298138 4.956574 2.472075 0.000000 41 H 8.219113 8.789840 10.064639 7.332280 5.455004 42 H 11.095173 12.212065 13.878551 11.571036 9.507465 43 H 9.719646 11.124183 13.085649 11.528945 9.238501 44 H 5.985631 7.000155 8.945303 8.242339 6.075982 45 H 4.836519 5.447503 7.241194 6.598955 4.561474 46 H 5.816586 6.899038 8.475637 6.380681 4.040614 47 H 5.393003 7.007428 8.908432 7.556068 5.157872 48 H 6.714286 8.125816 9.936721 8.085674 5.700161 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475959 5.984966 4.539065 0.000000 45 H 4.538482 7.176862 6.087650 1.771927 0.000000 46 H 3.518038 6.435839 6.082560 4.762067 4.411494 47 H 4.911867 6.909234 6.005732 4.906647 4.853121 48 H 3.563952 5.171988 4.573537 4.424018 4.756349 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318991 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729198793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304634577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000008 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2953 902. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 0.000001715 0.000001505 2 9 -0.000000163 0.000001952 0.000001903 3 9 -0.000001886 -0.000000515 -0.000000431 4 8 0.000000385 0.000000609 -0.000001271 5 7 0.000000378 -0.000000981 0.000000160 6 7 0.000001394 -0.000001317 -0.000000961 7 7 0.000001734 -0.000000902 0.000000584 8 7 -0.000000342 -0.000000087 0.000000330 9 7 0.000000026 -0.000003213 -0.000001616 10 6 0.000003530 -0.000001344 -0.000001102 11 6 0.000002302 -0.000001221 -0.000000385 12 6 0.000000746 0.000000440 0.000000367 13 6 0.000000212 0.000000779 0.000000315 14 6 -0.000000613 0.000001720 0.000000152 15 6 -0.000002095 0.000001212 0.000000573 16 6 -0.000000802 0.000000993 0.000000233 17 6 0.000000182 0.000001159 0.000001129 18 6 -0.000000361 0.000000626 0.000000713 19 6 -0.000000316 -0.000002346 -0.000002060 20 6 0.000000337 -0.000000273 -0.000000443 21 6 0.000000526 -0.000000914 -0.000000288 22 6 -0.000000142 -0.000000831 -0.000000187 23 6 0.000000352 -0.000001955 -0.000000766 24 6 -0.000000742 -0.000002151 -0.000001580 25 6 -0.000000917 -0.000000060 -0.000000499 26 6 -0.000000021 0.000000262 0.000000197 27 6 -0.000001380 0.000000254 -0.000000094 28 6 -0.000001145 0.000000453 -0.000000799 29 6 -0.000000648 0.000000224 0.000000564 30 6 -0.000000067 0.000001379 0.000000595 31 6 0.000000477 0.000000663 0.000000193 32 1 0.000002352 -0.000002413 -0.000000974 33 1 0.000001912 -0.000000113 0.000000386 34 1 -0.000001022 -0.000000404 0.000000209 35 1 -0.000000245 0.000001741 0.000000997 36 1 0.000000299 0.000001494 0.000000832 37 1 0.000001234 0.000000209 0.000000325 38 1 0.000001163 -0.000001069 -0.000000786 39 1 -0.000001094 -0.000002071 -0.000001452 40 1 -0.000001055 -0.000001103 -0.000000775 41 1 -0.000000965 -0.000000632 -0.000000462 42 1 -0.000001010 0.000000787 0.000000434 43 1 -0.000000093 0.000001982 0.000001275 44 1 0.000001191 0.000000778 0.000000933 45 1 0.000001474 -0.000000039 0.000000272 46 1 -0.000001881 0.000000813 0.000000157 47 1 -0.000001970 0.000001980 0.000000759 48 1 -0.000001891 0.000001731 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001187 RMS 0.000000298 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 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= 6.00D-11 DEPred=-5.39D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00004 0.00246 0.00458 0.00588 0.00747 Eigenvalues --- 0.00880 0.01023 0.01228 0.01402 0.01530 Eigenvalues --- 0.01650 0.01717 0.01794 0.01837 0.01982 Eigenvalues --- 0.02029 0.02038 0.02086 0.02097 0.02173 Eigenvalues --- 0.02229 0.02263 0.02311 0.02381 0.02533 Eigenvalues --- 0.02609 0.02720 0.02820 0.02960 0.03023 Eigenvalues --- 0.03168 0.03676 0.03974 0.04395 0.04758 Eigenvalues --- 0.04853 0.05108 0.05399 0.05470 0.05591 Eigenvalues --- 0.05916 0.06219 0.06851 0.07488 0.07538 Eigenvalues --- 0.07916 0.08122 0.08675 0.10035 0.10354 Eigenvalues --- 0.11204 0.11824 0.12294 0.13074 0.13325 Eigenvalues --- 0.13436 0.13802 0.14127 0.14748 0.14898 Eigenvalues --- 0.15130 0.15466 0.15679 0.15986 0.16341 Eigenvalues --- 0.16889 0.17551 0.18177 0.18449 0.19719 Eigenvalues --- 0.19884 0.20401 0.20661 0.20944 0.21595 Eigenvalues --- 0.21956 0.22454 0.22635 0.22776 0.22945 Eigenvalues --- 0.23584 0.24105 0.24720 0.26755 0.27075 Eigenvalues --- 0.27632 0.27895 0.28553 0.29101 0.29983 Eigenvalues --- 0.30802 0.31465 0.32043 0.33106 0.33437 Eigenvalues --- 0.33697 0.33924 0.34272 0.34657 0.34790 Eigenvalues --- 0.35188 0.35285 0.35389 0.35493 0.35582 Eigenvalues --- 0.35696 0.35835 0.36095 0.36329 0.36720 Eigenvalues --- 0.36987 0.37197 0.38521 0.39303 0.40574 Eigenvalues --- 0.41431 0.42189 0.42859 0.42976 0.43562 Eigenvalues --- 0.44023 0.44442 0.45679 0.46194 0.46504 Eigenvalues --- 0.47598 0.48081 0.48678 0.49182 0.49969 Eigenvalues --- 0.50724 0.51272 0.51791 0.53471 0.57070 Eigenvalues --- 0.59321 0.64421 1.22940 Eigenvalue 1 is 4.38D-05 Eigenvector: D66 D93 D65 D71 D91 1 0.24483 -0.23795 0.23096 -0.18373 0.18282 D89 D68 D28 D76 D15 1 0.17389 0.17165 0.16754 -0.16432 -0.15845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-3.94525531D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04866 0.49041 0.08914 0.31379 0.05800 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00891 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14646 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A61 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A66 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.11861 0.00000 0.00000 0.00000 0.00000 2.11860 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11313 0.00000 0.00000 0.00000 0.00000 -3.11312 D5 1.26510 0.00000 0.00000 0.00000 0.00000 1.26511 D6 -0.84828 0.00000 0.00000 0.00000 0.00000 -0.84828 D7 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D8 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D9 3.08670 0.00000 0.00000 0.00000 0.00000 3.08671 D10 -0.00605 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D12 -3.08135 0.00000 -0.00001 0.00000 -0.00001 -3.08136 D13 0.06782 0.00000 0.00000 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2.04351 D51 -1.06624 0.00000 0.00000 0.00000 0.00000 -1.06624 D52 -2.13099 0.00000 -0.00001 0.00000 0.00000 -2.13100 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00712 0.00000 0.00000 0.00000 0.00000 1.00712 D55 3.10356 0.00000 0.00000 0.00000 0.00001 3.10357 D56 -1.08915 0.00000 0.00000 0.00000 0.00001 -1.08915 D57 -1.13147 0.00000 0.00000 0.00000 0.00000 -1.13147 D58 0.96497 0.00000 0.00000 0.00000 0.00000 0.96498 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05545 D60 3.08509 0.00000 0.00000 0.00000 0.00000 3.08509 D61 -1.10165 0.00000 0.00000 0.00000 0.00000 -1.10165 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76453 0.00000 0.00000 0.00000 0.00000 -1.76453 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84755 0.00000 0.00000 0.00000 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14155 D94 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D98 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00335 0.00000 0.00001 0.00000 0.00001 0.00336 D101 -3.10969 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10877 0.00000 0.00000 0.00000 -0.00001 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00066 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.958240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927845 6.677457 2 9 0 -2.006634 10.812453 2.835598 3 9 0 2.412499 9.468876 0.000279 4 8 0 1.072989 8.393398 4.471687 5 7 0 1.117139 11.170052 5.084230 6 7 0 2.152177 10.906938 5.913902 7 7 0 2.698852 12.551822 4.461760 8 7 0 -0.511450 7.358175 6.486303 9 7 0 3.789870 4.281583 11.978325 10 6 0 3.071493 11.760083 5.502126 11 6 0 1.463207 12.146021 4.227225 12 6 0 -0.104861 10.396230 5.145459 13 6 0 -0.064431 9.169054 4.193658 14 6 0 -1.365222 8.319596 4.372331 15 6 0 -1.373925 7.104416 3.433674 16 6 0 -1.499468 7.859425 5.800517 17 6 0 -2.209286 7.235685 8.040669 18 6 0 -0.890995 7.007043 7.765400 19 6 0 2.997846 4.743939 11.268242 20 6 0 0.109624 6.428803 8.681402 21 6 0 -0.108411 6.398258 10.064243 22 6 0 0.832822 5.843354 10.916330 23 6 0 2.017467 5.315884 10.389505 24 6 0 2.251193 5.348619 9.010401 25 6 0 1.300492 5.902354 8.167272 26 6 0 0.062701 9.652300 2.751559 27 6 0 1.188242 9.325192 1.997435 28 6 0 1.313646 9.799296 0.701840 29 6 0 0.353460 10.599915 0.105920 30 6 0 -0.775097 10.932395 0.846874 31 6 0 -0.898901 10.457699 2.141348 32 1 0 4.042807 11.817524 5.972732 33 1 0 0.793198 12.525525 3.469272 34 1 0 0.904150 7.946050 5.320587 35 1 0 -2.219751 8.957270 4.136015 36 1 0 -2.757813 7.022091 8.945889 37 1 0 -1.011556 6.825380 10.485914 38 1 0 0.658245 5.825187 11.985884 39 1 0 3.169853 4.940066 8.605228 40 1 0 1.475260 5.923989 7.098110 41 1 0 1.961437 8.705065 2.430500 42 1 0 0.486030 10.953350 -0.909337 43 1 0 -1.558327 11.555705 0.432438 44 1 0 -0.946316 11.045131 4.900982 45 1 0 -0.210042 10.061585 6.177800 46 1 0 -0.494874 6.482321 3.614811 47 1 0 -2.270639 6.503221 3.600057 48 1 0 -1.365153 7.426841 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904445 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649054 4.244136 4.790034 0.000000 5 N 5.472000 3.865512 5.515299 2.843759 0.000000 6 N 5.994158 5.174997 6.091529 3.092331 1.352365 7 N 7.660720 5.273652 5.430595 4.464976 2.190564 8 N 2.553176 5.243592 7.421122 2.764202 4.375902 9 N 9.348825 12.642831 13.125500 8.979871 10.105595 10 C 7.269418 5.813411 5.996184 4.048504 2.083812 11 C 6.607089 3.969235 5.092674 3.780768 1.344149 12 C 4.096434 3.020834 5.802583 2.419222 1.447699 13 C 4.035573 2.883962 4.879498 1.404517 2.488618 14 C 2.848937 2.997882 5.891253 2.441350 3.846299 15 C 3.717698 3.808878 5.631685 2.954037 5.045704 16 C 1.733227 4.215251 7.178899 2.944223 4.280181 17 C 1.717993 6.318790 9.539178 4.985104 5.940108 18 C 2.539595 6.326827 8.790381 4.077715 5.343399 19 C 8.191564 11.531746 12.232524 7.950898 9.114493 20 C 3.986056 7.607125 9.481939 4.744408 6.036072 21 C 4.704284 8.679958 10.819753 6.054170 7.005177 22 C 6.078600 9.902156 11.610339 6.934972 7.903666 23 C 6.760586 10.171881 11.195509 6.736743 7.951592 24 C 6.292508 9.279589 9.908827 5.590955 7.112664 25 C 4.975486 7.966989 8.980892 4.462557 6.106342 26 C 5.265281 2.373851 3.622808 2.358888 2.976032 27 C 6.429403 3.622389 2.346930 2.646403 3.596786 28 C 7.599786 4.074760 1.344933 4.030658 4.595969 29 C 7.843676 3.614742 2.351606 4.944326 5.068711 30 C 6.923996 2.342241 3.608238 4.795956 4.646744 31 C 5.600118 1.354588 4.065380 3.685128 3.637640 32 H 8.070165 6.888216 6.621499 4.774683 3.125411 33 H 6.765037 3.342936 4.898893 4.261172 2.133151 34 H 4.126561 4.781642 5.735835 0.974299 3.239663 35 H 2.848933 2.275567 6.230874 3.357493 4.114650 36 H 2.453863 7.229576 10.618043 6.047645 6.865365 37 H 4.432329 8.684139 11.342873 6.555527 7.251600 38 H 6.777279 10.756493 12.649452 7.951785 8.741339 39 H 7.114968 9.724689 9.753403 5.780009 7.444716 40 H 4.914970 7.361363 7.988983 3.627382 5.630732 41 H 6.571626 4.511184 2.587052 2.247870 3.719043 42 H 8.877846 4.500863 2.596603 5.987762 6.030598 43 H 7.363400 2.555109 4.506559 5.765374 5.380150 44 H 4.130604 2.333286 6.146796 3.360591 2.075339 45 H 3.542155 3.868057 6.737269 2.709214 2.045972 46 H 4.208269 4.652164 5.516989 2.616227 5.170358 47 H 3.467221 4.384470 6.609485 3.938573 5.954756 48 H 4.613239 3.474526 4.914452 3.348395 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473955 6.432634 0.000000 9 N 9.129873 11.228799 7.624243 0.000000 10 C 1.320060 1.359439 5.760458 9.918930 0.000000 11 C 2.203381 1.321552 5.650325 11.284605 2.088278 12 C 2.438350 3.602059 3.345587 9.962223 3.475131 13 C 3.300429 4.376155 2.955559 9.967149 4.273118 14 C 4.630645 5.868256 2.474294 10.036516 5.726939 15 C 5.748399 6.878858 3.182263 10.375174 6.761321 16 C 4.757594 6.437138 1.302970 8.885007 6.016465 17 C 6.084702 8.072157 2.305148 7.760265 7.402770 18 C 5.281867 7.385499 1.379651 6.862024 6.589014 19 C 8.207719 10.362462 6.482000 1.159868 9.081838 20 C 5.646660 7.874061 2.463316 5.387436 6.877718 21 C 6.531751 8.782647 3.726330 4.831213 7.724886 22 C 7.239120 9.494582 4.871026 3.508717 8.326640 23 C 7.163033 9.378766 5.079504 2.595292 8.156295 24 C 6.363412 8.530924 4.247539 3.509225 7.354438 25 C 5.554179 7.739616 2.868485 4.831979 6.674762 26 C 3.992548 4.275664 4.420517 11.307944 4.589248 27 C 4.332413 4.331971 5.187297 11.481491 4.664567 28 C 5.394033 4.861295 6.538352 12.795935 5.475167 29 C 6.087881 5.318283 7.208761 13.881075 6.152457 30 C 5.851868 5.268611 6.681895 13.747052 6.095301 31 C 4.872685 4.765867 5.351243 12.525778 5.362375 32 H 2.099312 2.151382 6.394592 9.639582 1.080843 33 H 3.231543 2.148776 6.124221 12.220745 3.147860 34 H 3.267484 5.017138 1.925724 8.129033 4.390578 35 H 5.106451 6.100784 3.316512 10.930664 6.141602 36 H 6.956506 8.969979 3.347934 7.718692 8.263708 37 H 6.897218 9.102181 4.065817 5.634880 8.115462 38 H 8.057605 10.296803 5.827833 3.491395 9.115146 39 H 6.624384 8.679228 4.887647 3.492249 7.493434 40 H 5.166269 7.237105 2.525513 5.645478 6.257405 41 H 4.125374 4.412180 4.937491 10.680418 4.472163 42 H 7.023873 6.024979 8.283462 14.883537 6.960050 43 H 6.650954 5.945692 7.440732 14.656861 6.868678 44 H 3.262785 3.968662 4.036830 10.875009 4.124963 45 H 2.522765 4.196157 2.737599 9.113386 3.756315 46 H 5.645346 6.910575 3.002143 9.651459 6.643470 47 H 6.656418 7.875528 3.486561 10.576427 7.732454 48 H 6.074522 6.860999 4.184776 11.331410 6.938694 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839248 3.921322 2.560289 1.535518 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220870 4.774923 4.810179 3.917143 4.683958 18 C 6.668586 4.355305 4.256153 3.668869 4.359650 19 C 10.330627 8.891774 8.888696 8.909280 9.277105 20 C 7.372819 5.318775 5.261095 4.931364 5.495090 21 C 8.341315 6.338629 6.491765 6.137505 6.787093 22 C 9.212227 7.410188 7.553785 7.333968 7.902541 23 C 9.215838 7.603566 7.587473 7.528031 7.942542 24 C 8.348915 6.779908 6.569541 6.589147 6.879258 25 C 7.384703 5.594756 5.322026 5.229787 5.568161 26 C 3.218330 2.512423 1.526217 2.538103 3.003479 27 C 3.606195 3.567814 2.533173 3.629262 3.682300 28 C 4.237667 4.702578 3.806454 4.778949 4.684904 29 C 4.539508 5.064435 4.351045 5.133809 5.126043 30 C 4.231981 4.383437 3.849075 4.427620 4.658707 31 C 3.575034 3.107887 2.562991 3.125097 3.624950 32 H 3.131939 4.461795 5.200856 6.636533 7.615851 33 H 1.080476 2.854822 3.539231 4.812913 5.838331 34 H 4.375813 2.655589 1.924541 2.487725 3.075453 35 H 4.872435 2.749971 2.166466 1.092105 2.154477 36 H 8.144781 5.732908 5.869196 4.953812 5.683875 37 H 8.579327 6.487952 6.781028 6.303464 7.067054 38 H 10.039806 8.262456 8.510142 8.263334 8.882930 39 H 8.602636 7.243168 6.914253 7.064386 7.216322 40 H 6.852431 5.129383 4.619192 4.608377 4.789504 41 H 3.913647 3.807970 2.725464 3.871170 3.833155 42 H 5.362985 6.109018 5.433901 6.185452 6.093888 43 H 4.886568 5.066509 4.698361 5.102201 5.371722 44 H 2.733442 1.090361 2.190364 2.807756 4.226710 45 H 3.308984 1.090311 2.180513 2.762008 4.198774 46 H 6.023838 4.220625 2.781884 2.169544 1.092037 47 H 6.795303 4.715335 3.510895 2.171499 1.092344 48 H 5.800455 4.242355 2.824886 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734862 6.613640 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227568 0.000000 21 C 4.716927 3.034767 2.503545 3.719572 1.400258 22 C 5.972910 4.411624 3.775458 2.453545 2.420882 23 C 6.316426 5.202702 4.266744 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453767 2.421024 25 C 4.155891 3.756639 2.486856 3.720073 1.399873 26 C 3.866642 6.243128 5.748523 10.258702 6.749531 27 C 4.882182 7.240851 6.554881 10.498114 7.363960 28 C 6.137851 8.534727 7.908918 11.833934 8.745472 29 C 6.585748 8.991438 8.551317 12.879544 9.539210 30 C 5.874218 8.214211 7.955364 12.693974 9.079917 31 C 4.527829 6.848393 6.598261 11.451283 7.747350 32 H 6.812710 8.022362 7.120168 8.897751 7.200357 33 H 5.697676 7.608876 7.193529 11.235545 8.050068 34 H 2.452593 4.194872 3.175120 7.071893 3.772053 35 H 2.120057 4.267352 4.329135 9.790002 5.699094 36 H 3.489688 1.079781 2.208799 6.611423 2.940092 37 H 4.822888 2.753567 2.729237 4.584728 2.161153 38 H 6.859491 5.077102 4.648594 2.675414 3.403666 39 H 6.179936 5.875689 4.633378 2.675760 3.403989 40 H 3.778712 4.023039 2.686530 4.593559 2.150956 41 H 4.904079 7.143389 6.283375 9.740140 6.905386 42 H 7.650930 10.059244 9.629153 13.898181 10.611102 43 H 6.517840 8.773341 8.654940 13.585783 9.854572 44 H 3.356169 5.095548 4.951172 9.787923 6.059461 45 H 2.579627 3.931027 3.509187 8.029975 4.423496 46 H 2.771811 4.805725 4.202337 8.590464 5.102806 47 H 2.697410 4.501034 4.416711 9.468530 5.611707 48 H 3.440360 5.716464 5.412470 10.249635 6.538459 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789275 2.426748 1.399153 0.000000 25 C 2.414420 2.789179 2.407555 1.386118 0.000000 26 C 8.005836 9.042380 8.997991 7.904700 6.702550 27 C 8.678804 9.581034 9.337506 8.131710 7.056580 28 C 10.062002 10.964327 10.698000 9.472049 8.421342 29 C 10.818292 11.820306 11.680840 10.510342 9.378132 30 C 10.293821 11.396389 11.419519 10.343122 9.121273 31 C 8.937349 10.064361 10.147688 9.121935 7.867673 32 H 7.958738 8.392490 8.116724 7.367771 6.879357 33 H 9.047095 10.005581 10.068137 9.183564 8.136028 34 H 5.091484 5.978190 5.818177 4.709130 3.526670 35 H 6.793393 8.061473 8.385693 7.534676 6.162439 36 H 2.942655 4.262009 5.272426 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873434 3.402005 38 H 2.146830 1.083860 2.157614 3.408534 3.873013 39 H 3.873249 3.408642 2.157053 1.083981 2.147630 40 H 3.395716 3.872730 3.390732 2.142424 1.083568 41 H 8.238911 9.026211 8.650749 7.392211 6.418925 42 H 11.896288 12.887154 12.719676 11.529528 10.419249 43 H 11.021487 12.176229 12.282706 11.252636 9.998044 44 H 6.996769 8.149125 8.469485 7.717619 6.493455 45 H 5.341791 6.429207 6.724726 6.024397 4.851692 46 H 6.461547 7.448708 7.319079 6.159429 4.927942 47 H 6.817034 7.974632 8.117526 7.145061 5.828677 48 H 7.844090 8.946229 8.938045 7.824658 6.542581 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443026 2.785964 2.380713 1.390395 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559262 5.492107 6.269279 7.036571 7.090139 33 H 3.050272 3.544643 3.919422 3.900446 3.445952 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758509 4.040211 4.998745 5.055824 4.099584 36 H 7.296782 8.316047 9.604893 10.031246 9.209543 37 H 8.304562 9.118248 10.487079 11.129001 10.480199 38 H 10.013702 10.597172 11.981350 12.807204 12.337569 39 H 8.131727 8.174292 9.461562 10.592648 10.567057 40 H 5.898146 6.137381 7.480400 8.486073 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162193 1.083384 44 H 2.752837 3.993133 4.928724 4.988011 4.059287 45 H 3.461363 4.469108 5.690040 6.121688 5.431056 46 H 3.332396 3.678410 4.770583 5.475999 5.248157 47 H 4.010128 4.742972 5.666645 5.989808 5.425334 48 H 2.668723 3.205894 3.956608 4.270777 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399149 0.000000 33 H 2.983703 4.162756 0.000000 34 H 4.434742 5.026408 4.940776 0.000000 35 H 2.823938 7.125603 4.717504 3.490635 0.000000 36 H 7.846065 8.836531 8.537611 5.235120 5.212420 37 H 9.101550 8.416466 9.218571 5.621960 6.806314 38 H 10.990895 9.139003 10.837224 6.998908 8.928228 39 H 9.422356 7.415627 9.463917 4.995820 8.072151 40 H 7.124651 6.526295 7.563990 2.752178 5.623869 41 H 3.367027 5.154309 4.127922 3.169631 4.522689 42 H 3.386795 7.794891 4.662435 6.930414 6.063098 43 H 2.135610 7.882646 3.961386 6.556478 4.572289 44 H 2.821862 5.161065 2.695787 3.633813 2.562416 45 H 4.113926 4.605660 3.796527 2.540025 3.070396 46 H 4.258868 7.390178 6.180665 2.647535 3.061409 47 H 4.432538 8.586676 6.758132 3.888607 2.512409 48 H 3.076584 7.833220 5.640891 3.742597 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291908 4.957375 4.303539 0.000000 40 H 4.747528 4.298136 4.956573 2.472075 0.000000 41 H 8.219125 8.789858 10.064660 7.332309 5.455028 42 H 11.095170 12.212070 13.878561 11.571061 9.507484 43 H 9.719633 11.124177 13.085647 11.528958 9.238509 44 H 5.985620 7.000145 8.945294 8.242337 6.075977 45 H 4.836525 5.447503 7.241190 6.598943 4.561460 46 H 5.816583 6.899037 8.475635 6.380677 4.040611 47 H 5.393003 7.007432 8.908434 7.556066 5.157872 48 H 6.714284 8.125816 9.936720 8.085671 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950469 2.518449 0.000000 44 H 4.475960 5.984968 4.539067 0.000000 45 H 4.538472 7.176857 6.087648 1.771928 0.000000 46 H 3.518046 6.435851 6.082570 4.762066 4.411483 47 H 4.911868 6.909234 6.005731 4.906647 4.853121 48 H 3.563943 5.171989 4.573544 4.424019 4.756342 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318998 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727083239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302518928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000002 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 6.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3114 743. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 0.000001903 0.000001419 2 9 0.000000263 0.000001974 0.000001241 3 9 -0.000001622 -0.000000552 -0.000000685 4 8 -0.000000633 -0.000000174 -0.000000415 5 7 0.000001057 -0.000000714 0.000000109 6 7 0.000001972 -0.000001213 -0.000000239 7 7 0.000001995 -0.000001913 -0.000000169 8 7 0.000000099 0.000000115 -0.000000080 9 7 -0.000000325 -0.000002970 -0.000002342 10 6 0.000002259 -0.000001411 -0.000000817 11 6 0.000002212 -0.000000058 -0.000000158 12 6 0.000001070 0.000000158 0.000000320 13 6 0.000000134 0.000000450 0.000000029 14 6 -0.000000329 0.000000872 0.000000632 15 6 -0.000001645 0.000001433 0.000000495 16 6 -0.000000986 0.000001523 0.000000327 17 6 0.000000336 0.000001222 0.000000691 18 6 -0.000000475 0.000000505 0.000001056 19 6 0.000000477 -0.000002981 -0.000000758 20 6 -0.000000077 -0.000000235 -0.000000206 21 6 0.000000279 -0.000000162 -0.000000208 22 6 0.000000431 -0.000001103 -0.000000536 23 6 -0.000000232 -0.000001443 -0.000001255 24 6 -0.000000613 -0.000001456 -0.000001607 25 6 -0.000000452 -0.000001251 -0.000000827 26 6 -0.000000490 0.000000754 0.000000445 27 6 -0.000000860 -0.000000060 -0.000000196 28 6 -0.000001020 -0.000000029 -0.000000241 29 6 -0.000000991 0.000000881 0.000000252 30 6 -0.000000272 0.000001319 0.000000572 31 6 0.000000243 0.000001095 0.000000960 32 1 0.000002248 -0.000002409 -0.000001011 33 1 0.000001660 -0.000000029 0.000000413 34 1 -0.000000432 -0.000000437 -0.000000117 35 1 -0.000000365 0.000001798 0.000001136 36 1 0.000000498 0.000001431 0.000001001 37 1 0.000000898 0.000000130 0.000000300 38 1 0.000000861 -0.000001103 -0.000000359 39 1 -0.000000914 -0.000002288 -0.000001703 40 1 -0.000000966 -0.000000967 -0.000000882 41 1 -0.000001099 -0.000000648 -0.000000665 42 1 -0.000001009 0.000000727 0.000000302 43 1 -0.000000061 0.000001872 0.000001110 44 1 0.000001329 0.000000906 0.000000872 45 1 0.000001307 0.000000337 0.000000449 46 1 -0.000002150 0.000000851 0.000000000 47 1 -0.000002071 0.000001918 0.000000818 48 1 -0.000001938 0.000001432 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000640 RMS 0.000000122 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 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= 1.46D-11 DEPred=-4.96D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00034 0.00305 0.00420 0.00535 0.00832 Eigenvalues --- 0.00913 0.01090 0.01404 0.01495 0.01601 Eigenvalues --- 0.01708 0.01777 0.01845 0.01918 0.01949 Eigenvalues --- 0.02033 0.02045 0.02105 0.02168 0.02192 Eigenvalues --- 0.02268 0.02315 0.02339 0.02490 0.02558 Eigenvalues --- 0.02733 0.02869 0.02923 0.03152 0.03243 Eigenvalues --- 0.03412 0.03765 0.04160 0.04375 0.04715 Eigenvalues --- 0.04867 0.05201 0.05342 0.05571 0.05595 Eigenvalues --- 0.06146 0.06644 0.07187 0.07428 0.07934 Eigenvalues --- 0.08087 0.08538 0.09317 0.09796 0.10418 Eigenvalues --- 0.11854 0.12292 0.12542 0.12916 0.13178 Eigenvalues --- 0.13822 0.14062 0.14213 0.14796 0.14950 Eigenvalues --- 0.15356 0.15505 0.15681 0.16031 0.16455 Eigenvalues --- 0.17353 0.17494 0.18669 0.18794 0.19260 Eigenvalues --- 0.20163 0.20521 0.20896 0.21291 0.21854 Eigenvalues --- 0.22114 0.22190 0.22774 0.22900 0.23535 Eigenvalues --- 0.24124 0.25154 0.25532 0.26103 0.27199 Eigenvalues --- 0.27556 0.28150 0.28279 0.29759 0.30035 Eigenvalues --- 0.31390 0.31735 0.32648 0.32796 0.33266 Eigenvalues --- 0.33594 0.34082 0.34381 0.34758 0.34933 Eigenvalues --- 0.35093 0.35331 0.35388 0.35501 0.35565 Eigenvalues --- 0.35687 0.35831 0.36122 0.36223 0.36597 Eigenvalues --- 0.36925 0.37610 0.38918 0.39788 0.40696 Eigenvalues --- 0.41217 0.42530 0.42700 0.43086 0.43458 Eigenvalues --- 0.44126 0.44957 0.45239 0.46219 0.46627 Eigenvalues --- 0.47594 0.48375 0.48921 0.49152 0.49659 Eigenvalues --- 0.51021 0.52727 0.53727 0.54836 0.59428 Eigenvalues --- 0.60162 0.67042 1.24704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-7.25387687D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.05226 0.00697 0.44371 0.06462 0.53695 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27533 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73575 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00001 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00001 1.94416 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14645 A41 2.15185 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0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.364051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927848 6.677459 2 9 0 -2.006643 10.812448 2.835583 3 9 0 2.412507 9.468883 0.000282 4 8 0 1.072983 8.393399 4.471682 5 7 0 1.117134 11.170043 5.084245 6 7 0 2.152162 10.906921 5.913926 7 7 0 2.698864 12.551802 4.461793 8 7 0 -0.511450 7.358174 6.486297 9 7 0 3.789882 4.281592 11.978320 10 6 0 3.071490 11.760059 5.502163 11 6 0 1.463219 12.146010 4.227244 12 6 0 -0.104869 10.396227 5.145457 13 6 0 -0.064436 9.169053 4.193652 14 6 0 -1.365227 8.319594 4.372326 15 6 0 -1.373942 7.104417 3.433666 16 6 0 -1.499469 7.859422 5.800513 17 6 0 -2.209282 7.235686 8.040669 18 6 0 -0.890992 7.007047 7.765397 19 6 0 2.997858 4.743948 11.268237 20 6 0 0.109630 6.428810 8.681399 21 6 0 -0.108403 6.398271 10.064240 22 6 0 0.832830 5.843370 10.916328 23 6 0 2.017476 5.315900 10.389503 24 6 0 2.251201 5.348630 9.010398 25 6 0 1.300495 5.902359 8.167269 26 6 0 0.062699 9.652300 2.751553 27 6 0 1.188244 9.325197 1.997433 28 6 0 1.313650 9.799299 0.701838 29 6 0 0.353465 10.599915 0.105915 30 6 0 -0.775097 10.932391 0.846863 31 6 0 -0.898905 10.457696 2.141337 32 1 0 4.042801 11.817488 5.972775 33 1 0 0.793218 12.525521 3.469287 34 1 0 0.904144 7.946051 5.320582 35 1 0 -2.219753 8.957274 4.136014 36 1 0 -2.757810 7.022092 8.945887 37 1 0 -1.011546 6.825396 10.485911 38 1 0 0.658255 5.825202 11.985883 39 1 0 3.169860 4.940077 8.605225 40 1 0 1.475262 5.923989 7.098106 41 1 0 1.961439 8.705073 2.430502 42 1 0 0.486037 10.953348 -0.909343 43 1 0 -1.558328 11.555696 0.432422 44 1 0 -0.946321 11.045130 4.900979 45 1 0 -0.210057 10.061574 6.177796 46 1 0 -0.494888 6.482321 3.614787 47 1 0 -2.270653 6.503221 3.600061 48 1 0 -1.365187 7.426845 2.390099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904452 0.000000 3 F 8.728001 5.419685 0.000000 4 O 4.649050 4.244139 4.790032 0.000000 5 N 5.471985 3.865532 5.515307 2.843754 0.000000 6 N 5.994132 5.175015 6.091545 3.092328 1.352364 7 N 7.660705 5.273680 5.430605 4.464964 2.190564 8 N 2.553176 5.243598 7.421119 2.764199 4.375887 9 N 9.348826 12.642840 13.125492 8.979872 10.105573 10 C 7.269394 5.813436 5.996202 4.048496 2.083813 11 C 6.607081 3.969262 5.092678 3.780757 1.344149 12 C 4.096425 3.020844 5.802583 2.419220 1.447698 13 C 4.035572 2.883966 4.879498 1.404515 2.488620 14 C 2.848939 2.997884 5.891257 2.441349 3.846297 15 C 3.717699 3.808871 5.631697 2.954047 5.045710 16 C 1.733228 4.215257 7.178899 2.944220 4.280171 17 C 1.717993 6.318797 9.539178 4.985101 5.940089 18 C 2.539594 6.326833 8.790379 4.077712 5.343378 19 C 8.191565 11.531754 12.232516 7.950899 9.114471 20 C 3.986055 7.607131 9.481935 4.744405 6.036048 21 C 4.704282 8.679963 10.819746 6.054165 7.005149 22 C 6.078597 9.902160 11.610331 6.934969 7.903637 23 C 6.760585 10.171887 11.195501 6.736741 7.951565 24 C 6.292508 9.279594 9.908819 5.590953 7.112639 25 C 4.975486 7.966995 8.980888 4.462556 6.106321 26 C 5.265283 2.373853 3.622808 2.358888 2.976042 27 C 6.429407 3.622390 2.346929 2.646402 3.596793 28 C 7.599791 4.074762 1.344932 4.030658 4.595982 29 C 7.843683 3.614743 2.351605 4.944324 5.068728 30 C 6.924003 2.342242 3.608237 4.795956 4.646764 31 C 5.600124 1.354588 4.065380 3.685129 3.637659 32 H 8.070136 6.888240 6.621517 4.774671 3.125411 33 H 6.765037 3.342966 4.898890 4.261162 2.133151 34 H 4.126557 4.781645 5.735832 0.974299 3.239652 35 H 2.848935 2.275567 6.230879 3.357490 4.114645 36 H 2.453861 7.229582 10.618042 6.047642 6.865346 37 H 4.432324 8.684141 11.342864 6.555520 7.251568 38 H 6.777276 10.756499 12.649444 7.951783 8.741310 39 H 7.114968 9.724694 9.753395 5.780009 7.444694 40 H 4.914971 7.361371 7.988980 3.627384 5.630717 41 H 6.571628 4.511185 2.587052 2.247868 3.719043 42 H 8.877853 4.500864 2.596602 5.987760 6.030616 43 H 7.363409 2.555111 4.506558 5.765375 5.380175 44 H 4.130599 2.333298 6.146797 3.360590 2.075341 45 H 3.542134 3.868063 6.737269 2.709211 2.045970 46 H 4.208279 4.652156 5.516986 2.616239 5.170363 47 H 3.467217 4.384468 6.609504 3.938578 5.954757 48 H 4.613236 3.474511 4.914480 3.348416 5.237545 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473929 6.432613 0.000000 9 N 9.129839 11.228751 7.624246 0.000000 10 C 1.320060 1.359439 5.760432 9.918879 0.000000 11 C 2.203380 1.321552 5.650311 11.284574 2.088280 12 C 2.438348 3.602057 3.345583 9.962221 3.475130 13 C 3.300430 4.376153 2.955559 9.967151 4.273119 14 C 4.630639 5.868255 2.474295 10.036520 5.726935 15 C 5.748403 6.878865 3.182270 10.375188 6.761327 16 C 4.757575 6.437126 1.302970 8.885010 6.016448 17 C 6.084669 8.072133 2.305148 7.760266 7.402737 18 C 5.281832 7.385470 1.379652 6.862026 6.588977 19 C 8.207683 10.362415 6.482003 1.159867 9.081786 20 C 5.646620 7.874023 2.463317 5.387438 6.877673 21 C 6.531706 8.782602 3.726330 4.831216 7.724833 22 C 7.239075 9.494534 4.871026 3.508722 8.326584 23 C 7.162991 9.378716 5.079505 2.595294 8.156239 24 C 6.363375 8.530879 4.247539 3.509226 7.354387 25 C 5.554145 7.739579 2.868486 4.831981 6.674719 26 C 3.992560 4.275675 4.420518 11.307945 4.589262 27 C 4.332425 4.331976 5.187297 11.481488 4.664579 28 C 5.394052 4.861312 6.538353 12.795931 5.475189 29 C 6.087903 5.318311 7.208762 13.881072 6.152486 30 C 5.851891 5.268645 6.681898 13.747053 6.095332 31 C 4.872704 4.765893 5.351247 12.525782 5.362400 32 H 2.099312 2.151383 6.394560 9.639515 1.080842 33 H 3.231541 2.148778 6.124213 12.220720 3.147862 34 H 3.267470 5.017119 1.925720 8.129035 4.390560 35 H 5.106441 6.100783 3.316512 10.930666 6.141597 36 H 6.956473 8.969954 3.347935 7.718695 8.263674 37 H 6.897169 9.102135 4.065815 5.634885 8.115407 38 H 8.057560 10.296755 5.827834 3.491401 9.115090 39 H 6.624351 8.679183 4.887647 3.492248 7.493386 40 H 5.166245 7.237075 2.525514 5.645478 6.257371 41 H 4.125380 4.412172 4.937489 10.680413 4.472165 42 H 7.023897 6.025011 8.283462 14.883533 6.960083 43 H 6.650980 5.945733 7.440736 14.656865 6.868715 44 H 3.262785 3.968667 4.036830 10.875009 4.124967 45 H 2.522760 4.196155 2.737588 9.113385 3.756312 46 H 5.645352 6.910576 3.002160 9.651484 6.643474 47 H 6.656414 7.875533 3.486560 10.576433 7.732453 48 H 6.074540 6.861021 4.184785 11.331431 6.938717 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346212 1.553552 0.000000 14 C 4.760526 2.549242 1.563829 0.000000 15 C 5.839255 3.921324 2.560294 1.535518 0.000000 16 C 5.443118 2.968061 2.521201 1.506485 2.487520 17 C 7.220856 4.774916 4.810178 3.917145 4.683962 18 C 6.668567 4.355297 4.256152 3.668870 4.359658 19 C 10.330596 8.891771 8.888698 8.909284 9.277120 20 C 7.372793 5.318768 5.261094 4.931366 5.495101 21 C 8.341285 6.338619 6.491762 6.137506 6.787102 22 C 9.212194 7.410178 7.553783 7.333969 7.902551 23 C 9.215805 7.603558 7.587471 7.528033 7.942555 24 C 8.348884 6.779901 6.569539 6.589149 6.879272 25 C 7.384677 5.594751 5.322026 5.229789 5.568174 26 C 3.218339 2.512425 1.526217 2.538106 3.003485 27 C 3.606196 3.567815 2.533174 3.629266 3.682313 28 C 4.237677 4.702581 3.806455 4.778953 4.684914 29 C 4.539528 5.064439 4.351046 5.133813 5.126048 30 C 4.232009 4.383445 3.849077 4.427624 4.658706 31 C 3.575058 3.107895 2.562994 3.125100 3.624948 32 H 3.131941 4.461794 5.200855 6.636525 7.615853 33 H 1.080476 2.854821 3.539231 4.812918 5.838340 34 H 4.375798 2.655586 1.924540 2.487724 3.075464 35 H 4.872437 2.749963 2.166463 1.092105 2.154476 36 H 8.144766 5.732901 5.869195 4.953813 5.683877 37 H 8.579296 6.487938 6.781022 6.303462 7.067060 38 H 10.039774 8.262448 8.510140 8.263335 8.882940 39 H 8.602605 7.243163 6.914252 7.064388 7.216337 40 H 6.852411 5.129382 4.619195 4.608381 4.789519 41 H 3.913637 3.807967 2.725463 3.871173 3.833171 42 H 5.363007 6.109023 5.433901 6.185456 6.093891 43 H 4.886602 5.066519 4.698365 5.102205 5.371717 44 H 2.733448 1.090362 2.190365 2.807757 4.226711 45 H 3.308984 1.090312 2.180510 2.761997 4.198768 46 H 6.023840 4.220630 2.781888 2.169546 1.092036 47 H 6.795309 4.715333 3.510898 2.171498 1.092344 48 H 5.800474 4.242361 2.824897 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734865 6.613642 5.702162 0.000000 20 C 3.596576 2.537506 1.474673 4.227570 0.000000 21 C 4.716927 3.034765 2.503544 3.719576 1.400257 22 C 5.972910 4.411622 3.775457 2.453551 2.420881 23 C 6.316427 5.202700 4.266743 1.435427 2.792144 24 C 5.538498 4.939359 3.764804 2.453767 2.421024 25 C 4.155891 3.756638 2.486856 3.720075 1.399872 26 C 3.866644 6.243129 5.748524 10.258702 6.749531 27 C 4.882184 7.240853 6.554881 10.498112 7.363958 28 C 6.137854 8.534730 7.908919 11.833931 8.745471 29 C 6.585751 8.991442 8.551319 12.879542 9.539209 30 C 5.874223 8.214217 7.955368 12.693976 9.079919 31 C 4.527833 6.848398 6.598265 11.451287 7.747353 32 H 6.812688 8.022321 7.120123 8.897684 7.200301 33 H 5.697676 7.608870 7.193517 11.235521 8.050049 34 H 2.452590 4.194868 3.175116 7.071894 3.772050 35 H 2.120057 4.267353 4.329135 9.790004 5.699094 36 H 3.489688 1.079780 2.208799 6.611427 2.940093 37 H 4.822886 2.753564 2.729235 4.584734 2.161152 38 H 6.859492 5.077100 4.648593 2.675420 3.403666 39 H 6.179937 5.875689 4.633378 2.675758 3.403989 40 H 3.778713 4.023038 2.686531 4.593559 2.150956 41 H 4.904078 7.143388 6.283372 9.740135 6.905381 42 H 7.650933 10.059248 9.629155 13.898177 10.611101 43 H 6.517845 8.773349 8.654945 13.585787 9.854576 44 H 3.356169 5.095546 4.951169 9.787922 6.059457 45 H 2.579612 3.931010 3.509172 8.029972 4.423484 46 H 2.771820 4.805740 4.202357 8.590489 5.102829 47 H 2.697405 4.501030 4.416710 9.468536 5.611709 48 H 3.440361 5.716466 5.412479 10.249655 6.538472 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399699 0.000000 24 C 2.789275 2.426749 1.399153 0.000000 25 C 2.414420 2.789178 2.407555 1.386118 0.000000 26 C 8.005834 9.042378 8.997989 7.904698 6.702550 27 C 8.678801 9.581030 9.337502 8.131706 7.056579 28 C 10.061998 10.964323 10.697995 9.472045 8.421341 29 C 10.818289 11.820303 11.680837 10.510339 9.378131 30 C 10.293822 11.396390 11.419519 10.343122 9.121275 31 C 8.937350 10.064362 10.147689 9.121936 7.867676 32 H 7.958674 8.392421 8.116655 7.367707 6.879302 33 H 9.047073 10.005556 10.068110 9.183539 8.136009 34 H 5.091480 5.978188 5.818175 4.709129 3.526669 35 H 6.793391 8.061471 8.385693 7.534677 6.162440 36 H 2.942656 4.262009 5.272426 5.281555 4.281342 37 H 1.084394 2.133391 3.385683 3.873434 3.402004 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873249 3.408643 2.157054 1.083981 2.147630 40 H 3.395716 3.872730 3.390732 2.142424 1.083569 41 H 8.238904 9.026204 8.650742 7.392206 6.418921 42 H 11.896286 12.887150 12.719672 11.529524 10.419247 43 H 11.021490 12.176231 12.282708 11.252638 9.998047 44 H 6.996762 8.149118 8.469479 7.717615 6.493453 45 H 5.341777 6.429196 6.724717 6.024389 4.851685 46 H 6.461570 7.448731 7.319105 6.159454 4.927966 47 H 6.817034 7.974633 8.117531 7.145067 5.828681 48 H 7.844101 8.946243 8.938063 7.824679 6.542600 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428910 1.384942 0.000000 30 C 2.443026 2.785963 2.380713 1.390395 0.000000 31 C 1.394886 2.378961 2.720486 2.394076 1.384314 32 H 5.559274 5.492117 6.269301 7.036600 7.090170 33 H 3.050278 3.544640 3.919427 3.900463 3.445980 34 H 3.196753 3.609166 4.993498 5.876989 5.634913 35 H 2.758510 4.040216 4.998751 5.055831 4.099589 36 H 7.296783 8.316049 9.604896 10.031250 9.209548 37 H 8.304557 9.118242 10.487074 11.128997 10.480198 38 H 10.013701 10.597169 11.981346 12.807202 12.337570 39 H 8.131726 8.174289 9.461558 10.592645 10.567057 40 H 5.898149 6.137383 7.480401 8.486074 8.320231 41 H 2.146050 1.081634 2.145982 3.402897 3.867491 42 H 3.908209 3.404896 2.147714 1.083161 2.162211 43 H 3.410134 3.868855 3.377243 2.162193 1.083384 44 H 2.752840 3.993134 4.928727 4.988016 4.059296 45 H 3.461363 4.469108 5.690043 6.121691 5.431062 46 H 3.332393 3.678412 4.770579 5.475990 5.248146 47 H 4.010137 4.742989 5.666662 5.989821 5.425342 48 H 2.668737 3.205923 3.956631 4.270789 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399173 0.000000 33 H 2.983728 4.162758 0.000000 34 H 4.434743 5.026385 4.940764 0.000000 35 H 2.823941 7.125595 4.717511 3.490631 0.000000 36 H 7.846070 8.836489 8.537604 5.235117 5.212419 37 H 9.101550 8.416401 9.218547 5.621953 6.806310 38 H 10.990898 9.138934 10.837200 6.998907 8.928227 39 H 9.422357 7.415565 9.463892 4.995821 8.072152 40 H 7.124656 6.526252 7.563976 2.752181 5.623872 41 H 3.367027 5.154309 4.127910 3.169630 4.522692 42 H 3.386795 7.794925 4.662455 6.930412 6.063105 43 H 2.135611 7.882683 3.961423 6.556479 4.572295 44 H 2.821870 5.161068 2.695792 3.633811 2.562410 45 H 4.113930 4.605656 3.796527 2.540020 3.070379 46 H 4.258860 7.390178 6.180667 2.647552 3.061409 47 H 4.432544 8.586671 6.758144 3.888610 2.512412 48 H 3.076582 7.833240 5.640909 3.742616 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726904 2.457344 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747528 4.298135 4.956574 2.472075 0.000000 41 H 8.219123 8.789849 10.064654 7.332304 5.455028 42 H 11.095174 12.212066 13.878558 11.571056 9.507484 43 H 9.719641 11.124179 13.085651 11.528959 9.238514 44 H 5.985617 7.000134 8.945288 8.242334 6.075979 45 H 4.836510 5.447485 7.241180 6.598938 4.561456 46 H 5.816597 6.899056 8.475658 6.380703 4.040635 47 H 5.392996 7.007430 8.908435 7.556075 5.157878 48 H 6.714283 8.125822 9.936732 8.085695 5.700181 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950468 2.518448 0.000000 44 H 4.475958 5.984974 4.539078 0.000000 45 H 4.538469 7.176861 6.087656 1.771928 0.000000 46 H 3.518053 6.435840 6.082556 4.762069 4.411484 47 H 4.911886 6.909247 6.005735 4.906647 4.853107 48 H 3.563978 5.171998 4.573534 4.424020 4.756340 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774657 1.771147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318995 0.0729720 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725908370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301344469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000015 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3672 3473. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 0.000001623 0.000000648 2 9 0.000000898 0.000001645 0.000000988 3 9 -0.000000987 -0.000000700 -0.000001250 4 8 0.000000169 -0.000000626 -0.000000665 5 7 0.000001487 -0.000000361 -0.000000441 6 7 0.000002337 -0.000001960 0.000000511 7 7 0.000001882 -0.000001375 -0.000000514 8 7 -0.000000557 0.000000328 0.000000629 9 7 0.000000352 -0.000003523 -0.000001792 10 6 0.000001305 -0.000001845 -0.000001749 11 6 0.000002496 0.000000125 0.000000236 12 6 0.000000312 -0.000000430 0.000001109 13 6 0.000000075 0.000000692 -0.000000331 14 6 -0.000001103 0.000001485 0.000000517 15 6 -0.000001708 0.000001790 0.000000601 16 6 -0.000000784 0.000001414 0.000001097 17 6 -0.000000019 0.000001814 0.000000333 18 6 0.000000406 -0.000000027 0.000000118 19 6 -0.000001954 -0.000001015 -0.000002135 20 6 -0.000000619 -0.000000033 -0.000000943 21 6 -0.000000009 0.000000155 -0.000000003 22 6 0.000001722 -0.000001840 0.000000184 23 6 0.000000776 -0.000002692 -0.000000992 24 6 -0.000000957 -0.000001616 -0.000001071 25 6 0.000000481 -0.000001255 -0.000001053 26 6 -0.000000911 0.000001214 0.000000072 27 6 -0.000001378 -0.000000348 0.000000198 28 6 -0.000000956 -0.000000188 0.000000863 29 6 -0.000001716 0.000001236 -0.000000380 30 6 -0.000000371 0.000001140 0.000000818 31 6 0.000000353 0.000001002 0.000001671 32 1 0.000002236 -0.000002144 -0.000000807 33 1 0.000001897 -0.000000009 0.000000280 34 1 -0.000000421 -0.000000574 0.000000070 35 1 -0.000000472 0.000001459 0.000001263 36 1 0.000000562 0.000001411 0.000001498 37 1 0.000000809 0.000000012 0.000000401 38 1 0.000000859 -0.000000957 -0.000000611 39 1 -0.000001074 -0.000002259 -0.000001694 40 1 -0.000001080 -0.000000820 -0.000000764 41 1 -0.000000932 -0.000000666 -0.000000683 42 1 -0.000000960 0.000000832 0.000000221 43 1 -0.000000026 0.000001996 0.000001190 44 1 0.000001595 0.000001017 0.000000725 45 1 0.000001280 0.000000642 0.000000198 46 1 -0.000001932 0.000000796 0.000000107 47 1 -0.000001899 0.000002020 0.000000705 48 1 -0.000001770 0.000001415 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001629 RMS 0.000000298 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 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= -3.14D-11 DEPred=-1.36D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00103 0.00289 0.00430 0.00525 0.00823 Eigenvalues --- 0.00981 0.01150 0.01367 0.01478 0.01642 Eigenvalues --- 0.01690 0.01729 0.01829 0.01880 0.01949 Eigenvalues --- 0.02024 0.02063 0.02112 0.02135 0.02185 Eigenvalues --- 0.02242 0.02341 0.02354 0.02496 0.02592 Eigenvalues --- 0.02620 0.02777 0.02961 0.03050 0.03088 Eigenvalues --- 0.03250 0.03715 0.04075 0.04669 0.04780 Eigenvalues --- 0.05007 0.05083 0.05334 0.05467 0.05642 Eigenvalues --- 0.05841 0.06172 0.06661 0.07515 0.07755 Eigenvalues --- 0.08020 0.08281 0.08582 0.09728 0.10717 Eigenvalues --- 0.11489 0.12107 0.12732 0.13325 0.13541 Eigenvalues --- 0.13967 0.14016 0.14371 0.14890 0.15013 Eigenvalues --- 0.15373 0.15613 0.15654 0.16006 0.16818 Eigenvalues --- 0.17036 0.18016 0.18785 0.19279 0.19648 Eigenvalues --- 0.20123 0.20270 0.20822 0.21071 0.21789 Eigenvalues --- 0.22243 0.22342 0.22653 0.22850 0.23655 Eigenvalues --- 0.23880 0.24196 0.24914 0.26003 0.27181 Eigenvalues --- 0.27483 0.28236 0.28958 0.29426 0.29672 Eigenvalues --- 0.31151 0.31247 0.31937 0.33073 0.33288 Eigenvalues --- 0.33936 0.34207 0.34253 0.34649 0.34942 Eigenvalues --- 0.35278 0.35362 0.35417 0.35522 0.35577 Eigenvalues --- 0.35678 0.35800 0.36216 0.36273 0.36651 Eigenvalues --- 0.37115 0.37333 0.39358 0.39868 0.40591 Eigenvalues --- 0.41291 0.41719 0.42364 0.42690 0.43491 Eigenvalues --- 0.44047 0.44872 0.45824 0.46162 0.46881 Eigenvalues --- 0.47615 0.47916 0.48296 0.48895 0.49909 Eigenvalues --- 0.51080 0.51644 0.52618 0.53639 0.57855 Eigenvalues --- 0.59448 0.64756 1.24383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-4.47732893D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06843 0.37757 0.03601 0.33268 0.18531 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00001 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54008 R9 2.73575 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64537 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.273961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927819 6.677446 2 9 0 -2.006633 10.812460 2.835611 3 9 0 2.412489 9.468888 0.000272 4 8 0 1.072987 8.393388 4.471676 5 7 0 1.117146 11.170037 5.084231 6 7 0 2.152183 10.906927 5.913910 7 7 0 2.698861 12.551807 4.461766 8 7 0 -0.511449 7.358176 6.486299 9 7 0 3.789858 4.281587 11.978340 10 6 0 3.071499 11.760072 5.502135 11 6 0 1.463219 12.146006 4.227225 12 6 0 -0.104857 10.396218 5.145461 13 6 0 -0.064432 9.169047 4.193654 14 6 0 -1.365225 8.319588 4.372325 15 6 0 -1.373931 7.104411 3.433664 16 6 0 -1.499471 7.859414 5.800510 17 6 0 -2.209288 7.235669 8.040662 18 6 0 -0.890994 7.007044 7.765397 19 6 0 2.997842 4.743948 11.268251 20 6 0 0.109628 6.428814 8.681401 21 6 0 -0.108407 6.398279 10.064243 22 6 0 0.832825 5.843378 10.916333 23 6 0 2.017470 5.315902 10.389509 24 6 0 2.251197 5.348629 9.010404 25 6 0 1.300496 5.902361 8.167273 26 6 0 0.062699 9.652303 2.751560 27 6 0 1.188238 9.325196 1.997431 28 6 0 1.313639 9.799306 0.701838 29 6 0 0.353453 10.599931 0.105925 30 6 0 -0.775102 10.932408 0.846883 31 6 0 -0.898903 10.457706 2.141355 32 1 0 4.042811 11.817515 5.972745 33 1 0 0.793213 12.525505 3.469268 34 1 0 0.904153 7.946046 5.320580 35 1 0 -2.219754 8.957262 4.136009 36 1 0 -2.757815 7.022067 8.945880 37 1 0 -1.011553 6.825402 10.485911 38 1 0 0.658249 5.825213 11.985888 39 1 0 3.169855 4.940070 8.605233 40 1 0 1.475263 5.923991 7.098110 41 1 0 1.961432 8.705064 2.430491 42 1 0 0.486021 10.953370 -0.909331 43 1 0 -1.558330 11.555722 0.432451 44 1 0 -0.946311 11.045122 4.900991 45 1 0 -0.210032 10.061569 6.177802 46 1 0 -0.494886 6.482308 3.614804 47 1 0 -2.270651 6.503223 3.600040 48 1 0 -1.365149 7.426838 2.390097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.727999 5.419685 0.000000 4 O 4.649059 4.244135 4.790034 0.000000 5 N 5.472013 3.865508 5.515294 2.843757 0.000000 6 N 5.994174 5.174998 6.091538 3.092342 1.352367 7 N 7.660733 5.273650 5.430591 4.464976 2.190565 8 N 2.553176 5.243584 7.421124 2.764202 4.375889 9 N 9.348824 12.642828 13.125523 8.979883 10.105586 10 C 7.269433 5.813411 5.996192 4.048513 2.083814 11 C 6.607104 3.969233 5.092662 3.780764 1.344151 12 C 4.096445 3.020831 5.802581 2.419221 1.447700 13 C 4.035578 2.883962 4.879498 1.404516 2.488618 14 C 2.848938 2.997883 5.891253 2.441351 3.846302 15 C 3.717692 3.808885 5.631688 2.954037 5.045706 16 C 1.733227 4.215248 7.178900 2.944227 4.280183 17 C 1.717994 6.318785 9.539181 4.985109 5.940109 18 C 2.539595 6.326818 8.790384 4.077716 5.343387 19 C 8.191564 11.531740 12.232541 7.950907 9.114480 20 C 3.986055 7.607113 9.481942 4.744407 6.036052 21 C 4.704283 8.679941 10.819754 6.054169 7.005153 22 C 6.078599 9.902140 11.610343 6.934972 7.903642 23 C 6.760584 10.171870 11.195517 6.736744 7.951570 24 C 6.292507 9.279581 9.908836 5.590956 7.112643 25 C 4.975485 7.966981 8.980900 4.462557 6.106323 26 C 5.265284 2.373850 3.622808 2.358887 2.976027 27 C 6.429406 3.622389 2.346930 2.646401 3.596781 28 C 7.599788 4.074762 1.344932 4.030657 4.595965 29 C 7.843676 3.614743 2.351606 4.944324 5.068706 30 C 6.923996 2.342242 3.608238 4.795954 4.646739 31 C 5.600120 1.354588 4.065381 3.685126 3.637635 32 H 8.070180 6.888216 6.621513 4.774695 3.125413 33 H 6.765050 3.342931 4.898867 4.261161 2.133151 34 H 4.126568 4.781639 5.735836 0.974299 3.239652 35 H 2.848935 2.275569 6.230872 3.357495 4.114657 36 H 2.453865 7.229573 10.618045 6.047650 6.865370 37 H 4.432328 8.684118 11.342870 6.555525 7.251576 38 H 6.777280 10.756477 12.649456 7.951787 8.741315 39 H 7.114967 9.724687 9.753418 5.780013 7.444700 40 H 4.914968 7.361360 7.988992 3.627383 5.630716 41 H 6.571629 4.511184 2.587053 2.247868 3.719039 42 H 8.877846 4.500864 2.596602 5.987760 6.030593 43 H 7.363401 2.555111 4.506558 5.765373 5.380147 44 H 4.130613 2.333283 6.146796 3.360591 2.075340 45 H 3.542172 3.868055 6.737267 2.709213 2.045971 46 H 4.208257 4.652175 5.517005 2.616235 5.170364 47 H 3.467213 4.384470 6.609486 3.938577 5.954758 48 H 4.613239 3.474539 4.914447 3.348388 5.237527 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473947 6.432622 0.000000 9 N 9.129864 11.228789 7.624248 0.000000 10 C 1.320060 1.359438 5.760450 9.918922 0.000000 11 C 2.203382 1.321550 5.650314 11.284596 2.088278 12 C 2.438353 3.602060 3.345574 9.962216 3.475133 13 C 3.300438 4.376156 2.955554 9.967153 4.273125 14 C 4.630655 5.868259 2.474295 10.036523 5.726947 15 C 5.748410 6.878862 3.182271 10.375189 6.761331 16 C 4.757601 6.437140 1.302971 8.885012 6.016471 17 C 6.084705 8.072159 2.305148 7.760262 7.402773 18 C 5.281857 7.385488 1.379651 6.862025 6.589004 19 C 8.207705 10.362447 6.482005 1.159867 9.081824 20 C 5.646639 7.874039 2.463315 5.387438 6.877697 21 C 6.531726 8.782620 3.726329 4.831213 7.724860 22 C 7.239093 9.494554 4.871026 3.508716 8.326612 23 C 7.163009 9.378740 5.079504 2.595294 8.156269 24 C 6.363392 8.530901 4.247540 3.509231 7.354416 25 C 5.554161 7.739596 2.868487 4.831984 6.674743 26 C 3.992554 4.275661 4.420514 11.307952 4.589253 27 C 4.332421 4.331968 5.187297 11.481506 4.664574 28 C 5.394041 4.861292 6.538353 12.795952 5.475175 29 C 6.087887 5.318280 7.208759 13.881088 6.152462 30 C 5.851872 5.268609 6.681891 13.747058 6.095304 31 C 4.872689 4.765865 5.351238 12.525781 5.362378 32 H 2.099311 2.151382 6.394587 9.639573 1.080842 33 H 3.231543 2.148776 6.124207 12.220736 3.147861 34 H 3.267482 5.017128 1.925726 8.129042 4.390575 35 H 5.106463 6.100791 3.316511 10.930669 6.141613 36 H 6.956512 8.969984 3.347934 7.718683 8.263714 37 H 6.897192 9.102154 4.065814 5.634881 8.115436 38 H 8.057578 10.296775 5.827834 3.491391 9.115118 39 H 6.624369 8.679210 4.887650 3.492256 7.493418 40 H 5.166256 7.237088 2.525515 5.645484 6.257392 41 H 4.125384 4.412177 4.937493 10.680436 4.472172 42 H 7.023879 6.024976 8.283460 14.883551 6.960055 43 H 6.650957 5.945690 7.440728 14.656866 6.868681 44 H 3.262786 3.968665 4.036815 10.874998 4.124964 45 H 2.522762 4.196155 2.737583 9.113372 3.756312 46 H 5.645362 6.910585 3.002149 9.651473 6.643487 47 H 6.656430 7.875531 3.486578 10.576453 7.732464 48 H 6.074530 6.860998 4.184781 11.331421 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522653 0.000000 13 C 3.346211 1.553551 0.000000 14 C 4.760528 2.549247 1.563830 0.000000 15 C 5.839249 3.921325 2.560291 1.535517 0.000000 16 C 5.443126 2.968065 2.521202 1.506484 2.487519 17 C 7.220874 4.774923 4.810179 3.917144 4.683960 18 C 6.668576 4.355292 4.256149 3.668869 4.359658 19 C 10.330614 8.891764 8.888698 8.909285 9.277119 20 C 7.372799 5.318756 5.261087 4.931364 5.495100 21 C 8.341292 6.338607 6.491756 6.137504 6.787102 22 C 9.212203 7.410166 7.553778 7.333968 7.902551 23 C 9.215816 7.603547 7.587467 7.528032 7.942553 24 C 8.348894 6.779891 6.569536 6.589149 6.879270 25 C 7.384684 5.594740 5.322021 5.229788 5.568171 26 C 3.218323 2.512420 1.526216 2.538105 3.003485 27 C 3.606185 3.567812 2.533173 3.629262 3.682304 28 C 4.237657 4.702577 3.806454 4.778949 4.684908 29 C 4.539498 5.064432 4.351045 5.133808 5.126047 30 C 4.231974 4.383435 3.849074 4.427619 4.658711 31 C 3.575029 3.107884 2.562990 3.125097 3.624955 32 H 3.131939 4.461797 5.200865 6.636543 7.615863 33 H 1.080476 2.854824 3.539224 4.812911 5.838325 34 H 4.375802 2.655581 1.924538 2.487729 3.075462 35 H 4.872443 2.749978 2.166470 1.092105 2.154475 36 H 8.144788 5.732910 5.869197 4.953814 5.683875 37 H 8.579305 6.487929 6.781018 6.303460 7.067061 38 H 10.039783 8.262436 8.510135 8.263335 8.882941 39 H 8.602620 7.243156 6.914252 7.064390 7.216335 40 H 6.852415 5.129369 4.619189 4.608379 4.789515 41 H 3.913636 3.807968 2.725463 3.871170 3.833157 42 H 5.362976 6.109015 5.433900 6.185451 6.093891 43 H 4.886563 5.066508 4.698362 5.102201 5.371727 44 H 2.733449 1.090361 2.190364 2.807759 4.226713 45 H 3.308987 1.090311 2.180513 2.762013 4.198778 46 H 6.023845 4.220631 2.781892 2.169545 1.092036 47 H 6.795303 4.715337 3.510897 2.171497 1.092344 48 H 5.800453 4.242357 2.824885 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734866 6.613639 5.702161 0.000000 20 C 3.596575 2.537506 1.474672 4.227570 0.000000 21 C 4.716926 3.034766 2.503544 3.719574 1.400259 22 C 5.972910 4.411623 3.775457 2.453547 2.420883 23 C 6.316426 5.202699 4.266743 1.435426 2.792144 24 C 5.538499 4.939357 3.764804 2.453771 2.421025 25 C 4.155892 3.756637 2.486857 3.720077 1.399874 26 C 3.866642 6.243128 5.748520 10.258706 6.749526 27 C 4.882183 7.240853 6.554881 10.498125 7.363959 28 C 6.137852 8.534729 7.908919 11.833946 8.745472 29 C 6.585747 8.991438 8.551315 12.879552 9.539206 30 C 5.874217 8.214208 7.955359 12.693977 9.079910 31 C 4.527827 6.848390 6.598255 11.451284 7.747342 32 H 6.812718 8.022365 7.120159 8.897736 7.200337 33 H 5.697675 7.608878 7.193517 11.235532 8.050048 34 H 2.452599 4.194877 3.175122 7.071899 3.772052 35 H 2.120057 4.267353 4.329134 9.790006 5.699092 36 H 3.489689 1.079781 2.208797 6.611416 2.940089 37 H 4.822886 2.753567 2.729235 4.584731 2.161153 38 H 6.859492 5.077102 4.648594 2.675412 3.403668 39 H 6.179939 5.875687 4.633379 2.675765 3.403990 40 H 3.778713 4.023036 2.686531 4.593564 2.150957 41 H 4.904080 7.143392 6.283377 9.740154 6.905387 42 H 7.650929 10.059243 9.629151 13.898190 10.611099 43 H 6.517838 8.773339 8.654935 13.585785 9.854564 44 H 3.356166 5.095544 4.951156 9.787908 6.059439 45 H 2.579630 3.931029 3.509172 8.029959 4.423472 46 H 2.771808 4.805719 4.202340 8.590477 5.102813 47 H 2.697414 4.501040 4.416728 9.468555 5.611728 48 H 3.440361 5.716467 5.412476 10.249645 6.538465 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407632 1.399699 0.000000 24 C 2.789278 2.426751 1.399154 0.000000 25 C 2.414423 2.789181 2.407555 1.386118 0.000000 26 C 8.005828 9.042374 8.997987 7.904699 6.702548 27 C 8.678801 9.581034 9.337508 8.131713 7.056583 28 C 10.061999 10.964327 10.698003 9.472054 8.421346 29 C 10.818285 11.820302 11.680840 10.510345 9.378134 30 C 10.293810 11.396380 11.419514 10.343120 9.121271 31 C 8.937336 10.064350 10.147681 9.121931 7.867669 32 H 7.958712 8.392461 8.116699 7.367750 6.879339 33 H 9.047073 10.005558 10.068115 9.183543 8.136009 34 H 5.091483 5.978190 5.818176 4.709130 3.526669 35 H 6.793389 8.061471 8.385692 7.534677 6.162440 36 H 2.942653 4.262006 5.272420 5.281549 4.281338 37 H 1.084394 2.133393 3.385685 3.873437 3.402007 38 H 2.146832 1.083861 2.157616 3.408537 3.873016 39 H 3.873253 3.408645 2.157054 1.083982 2.147631 40 H 3.395719 3.872732 3.390733 2.142425 1.083569 41 H 8.238912 9.026213 8.650753 7.392217 6.418929 42 H 11.896282 12.887150 12.719677 11.529532 10.419251 43 H 11.021475 12.176218 12.282700 11.252634 9.998042 44 H 6.996742 8.149099 8.469462 7.717601 6.493437 45 H 5.341765 6.429181 6.724701 6.024374 4.851670 46 H 6.461554 7.448716 7.319089 6.159440 4.927951 47 H 6.817055 7.974654 8.117549 7.145085 5.828700 48 H 7.844097 8.946237 8.938051 7.824665 6.542588 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385304 0.000000 29 C 2.825229 2.428911 1.384944 0.000000 30 C 2.443025 2.785964 2.380714 1.390394 0.000000 31 C 1.394885 2.378961 2.720487 2.394076 1.384314 32 H 5.559269 5.492119 6.269291 7.036580 7.090145 33 H 3.050254 3.544620 3.919398 3.900423 3.445935 34 H 3.196752 3.609167 4.993499 5.876990 5.634911 35 H 2.758510 4.040212 4.998744 5.055822 4.099582 36 H 7.296783 8.316050 9.604896 10.031246 9.209542 37 H 8.304551 9.118243 10.487073 11.128990 10.480184 38 H 10.013697 10.597172 11.981350 12.807199 12.337559 39 H 8.131731 8.174300 9.461573 10.592657 10.567062 40 H 5.898148 6.137386 7.480407 8.486078 8.320229 41 H 2.146051 1.081635 2.145983 3.402900 3.867492 42 H 3.908209 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162191 1.083384 44 H 2.752835 3.993133 4.928724 4.988010 4.059286 45 H 3.461361 4.469106 5.690039 6.121686 5.431055 46 H 3.332410 3.678426 4.770599 5.476015 5.248171 47 H 4.010130 4.742974 5.666646 5.989806 5.425331 48 H 2.668726 3.205891 3.956606 4.270779 3.875395 31 32 33 34 35 31 C 0.000000 32 H 6.399154 0.000000 33 H 2.983689 4.162756 0.000000 34 H 4.434740 5.026407 4.940760 0.000000 35 H 2.823938 7.125614 4.717508 3.490639 0.000000 36 H 7.846064 8.836536 8.537617 5.235125 5.212422 37 H 9.101535 8.416440 9.218549 5.621958 6.806308 38 H 10.990885 9.138974 10.837202 6.998909 8.928227 39 H 9.422357 7.415612 9.463900 4.995822 8.072155 40 H 7.124651 6.526284 7.563973 2.752178 5.623871 41 H 3.367027 5.154324 4.127901 3.169632 4.522689 42 H 3.386796 7.794900 4.662414 6.930413 6.063096 43 H 2.135611 7.882650 3.961375 6.556477 4.572288 44 H 2.821860 5.161065 2.695795 3.633805 2.562423 45 H 4.113924 4.605656 3.796530 2.540015 3.070406 46 H 4.258882 7.390198 6.180665 2.647548 3.061408 47 H 4.432538 8.586689 6.758124 3.888621 2.512401 48 H 3.076593 7.833228 5.640882 3.742598 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726902 2.457346 0.000000 39 H 6.291901 4.957378 4.303542 0.000000 40 H 4.747522 4.298138 4.956576 2.472077 0.000000 41 H 8.219128 8.789855 10.064663 7.332319 5.455034 42 H 11.095170 12.212059 13.878557 11.571070 9.507490 43 H 9.719633 11.124160 13.085636 11.528961 9.238511 44 H 5.985619 7.000116 8.945268 8.242323 6.075964 45 H 4.836530 5.447478 7.241166 6.598925 4.561441 46 H 5.816575 6.899040 8.475644 6.380690 4.040621 47 H 5.393008 7.007449 8.908457 7.556091 5.157894 48 H 6.714287 8.125821 9.936728 8.085678 5.700165 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950469 2.518448 0.000000 44 H 4.475959 5.984968 4.539067 0.000000 45 H 4.538469 7.176855 6.087648 1.771928 0.000000 46 H 3.518060 6.435866 6.082583 4.762072 4.411486 47 H 4.911871 6.909231 6.005728 4.906647 4.853126 48 H 3.563936 5.171990 4.573553 4.424025 4.756345 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2319000 0.0729720 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727217305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302652888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3519 3441. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 0.000001996 0.000001557 2 9 0.000000189 0.000001887 0.000001187 3 9 -0.000001088 -0.000000703 -0.000001035 4 8 -0.000000383 -0.000000476 0.000000077 5 7 0.000002934 0.000000368 0.000000620 6 7 0.000000541 -0.000001442 -0.000001206 7 7 0.000003414 -0.000000539 -0.000000686 8 7 -0.000000804 0.000000539 -0.000000050 9 7 0.000000524 -0.000003504 -0.000001554 10 6 0.000001520 -0.000002092 -0.000000549 11 6 0.000000230 -0.000002086 0.000000661 12 6 0.000001709 0.000000351 0.000000757 13 6 -0.000000635 0.000000716 -0.000000345 14 6 -0.000000403 0.000001447 0.000000696 15 6 -0.000001693 0.000001322 0.000000538 16 6 0.000000066 0.000001052 0.000000981 17 6 -0.000000013 0.000001535 0.000000709 18 6 0.000000238 0.000000091 -0.000000223 19 6 -0.000001285 -0.000001369 -0.000002898 20 6 0.000000190 -0.000000614 0.000000262 21 6 0.000001140 -0.000000617 -0.000000553 22 6 0.000000934 -0.000001553 -0.000001072 23 6 -0.000000195 -0.000002066 -0.000000304 24 6 -0.000000711 -0.000001736 -0.000000501 25 6 -0.000000904 -0.000000689 -0.000000450 26 6 -0.000000150 0.000000009 0.000000027 27 6 -0.000000968 0.000000041 -0.000000548 28 6 -0.000002207 0.000000551 0.000000593 29 6 -0.000000201 0.000000263 0.000000349 30 6 -0.000000387 0.000001314 0.000000786 31 6 0.000000097 0.000001332 0.000000360 32 1 0.000002446 -0.000002364 -0.000000943 33 1 0.000001732 0.000000286 0.000000251 34 1 -0.000000372 -0.000000621 -0.000000194 35 1 0.000000069 0.000001917 0.000001196 36 1 0.000000323 0.000001604 0.000000993 37 1 0.000000910 0.000000265 0.000000378 38 1 0.000000935 -0.000001015 -0.000000836 39 1 -0.000001131 -0.000002120 -0.000001626 40 1 -0.000001017 -0.000000994 -0.000000787 41 1 -0.000001169 -0.000000488 -0.000000692 42 1 -0.000001097 0.000000828 0.000000273 43 1 -0.000000212 0.000001915 0.000001203 44 1 0.000001302 0.000000944 0.000000844 45 1 0.000001172 0.000000311 0.000000387 46 1 -0.000001964 0.000000754 0.000000037 47 1 -0.000001940 0.000001873 0.000000795 48 1 -0.000001961 0.000001574 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003504 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001436 RMS 0.000000257 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 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= 9.87D-11 DEPred=-6.27D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00238 0.00447 0.00503 0.00636 0.00873 Eigenvalues --- 0.00993 0.01231 0.01451 0.01590 0.01654 Eigenvalues --- 0.01699 0.01782 0.01799 0.01893 0.01939 Eigenvalues --- 0.02046 0.02109 0.02130 0.02167 0.02207 Eigenvalues --- 0.02273 0.02324 0.02346 0.02505 0.02610 Eigenvalues --- 0.02670 0.02867 0.03010 0.03107 0.03150 Eigenvalues --- 0.03352 0.03629 0.04249 0.04652 0.04822 Eigenvalues --- 0.04900 0.05139 0.05209 0.05478 0.05539 Eigenvalues --- 0.05922 0.06168 0.06778 0.07600 0.07958 Eigenvalues --- 0.08348 0.08427 0.08643 0.10098 0.10914 Eigenvalues --- 0.11356 0.12240 0.12952 0.13331 0.13616 Eigenvalues --- 0.13867 0.14323 0.14456 0.15024 0.15129 Eigenvalues --- 0.15412 0.15641 0.15676 0.16063 0.16969 Eigenvalues --- 0.17269 0.17903 0.18345 0.19506 0.19948 Eigenvalues --- 0.20206 0.20483 0.20988 0.21347 0.21789 Eigenvalues --- 0.22219 0.22589 0.22729 0.22891 0.23743 Eigenvalues --- 0.24344 0.24672 0.25358 0.26787 0.27506 Eigenvalues --- 0.27896 0.27910 0.28791 0.29576 0.29980 Eigenvalues --- 0.31148 0.31493 0.32183 0.32954 0.33540 Eigenvalues --- 0.33735 0.33934 0.34342 0.34726 0.35137 Eigenvalues --- 0.35233 0.35398 0.35413 0.35555 0.35680 Eigenvalues --- 0.35757 0.35843 0.36042 0.36421 0.36760 Eigenvalues --- 0.37224 0.37757 0.39244 0.39978 0.40547 Eigenvalues --- 0.41031 0.42038 0.42425 0.43068 0.43388 Eigenvalues --- 0.44143 0.45160 0.45358 0.46203 0.47245 Eigenvalues --- 0.48131 0.48387 0.48637 0.49343 0.50237 Eigenvalues --- 0.50976 0.51420 0.52493 0.53680 0.58228 Eigenvalues --- 0.59958 0.64196 1.23807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-3.49256507D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11481 0.05993 0.32958 0.08998 0.40571 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 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3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.420125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927845 6.677459 2 9 0 -2.006633 10.812455 2.835596 3 9 0 2.412504 9.468874 0.000283 4 8 0 1.072986 8.393395 4.471688 5 7 0 1.117138 11.170051 5.084232 6 7 0 2.152177 10.906937 5.913905 7 7 0 2.698850 12.551822 4.461764 8 7 0 -0.511453 7.358174 6.486301 9 7 0 3.789873 4.281584 11.978321 10 6 0 3.071492 11.760083 5.502129 11 6 0 1.463206 12.146021 4.227228 12 6 0 -0.104862 10.396228 5.145461 13 6 0 -0.064432 9.169053 4.193658 14 6 0 -1.365225 8.319597 4.372331 15 6 0 -1.373932 7.104418 3.433673 16 6 0 -1.499471 7.859425 5.800517 17 6 0 -2.209287 7.235684 8.040670 18 6 0 -0.890996 7.007043 7.765399 19 6 0 2.997849 4.743942 11.268239 20 6 0 0.109624 6.428804 8.681400 21 6 0 -0.108409 6.398261 10.064241 22 6 0 0.832825 5.843358 10.916328 23 6 0 2.017470 5.315889 10.389502 24 6 0 2.251195 5.348622 9.010397 25 6 0 1.300492 5.902354 8.167269 26 6 0 0.062702 9.652300 2.751560 27 6 0 1.188245 9.325191 1.997437 28 6 0 1.313650 9.799294 0.701843 29 6 0 0.353465 10.599913 0.105920 30 6 0 -0.775093 10.932393 0.846872 31 6 0 -0.898898 10.457699 2.141347 32 1 0 4.042806 11.817526 5.972736 33 1 0 0.793197 12.525526 3.469276 34 1 0 0.904145 7.946047 5.320588 35 1 0 -2.219753 8.957272 4.136016 36 1 0 -2.757814 7.022088 8.945889 37 1 0 -1.011554 6.825381 10.485913 38 1 0 0.658250 5.825190 11.985883 39 1 0 3.169855 4.940070 8.605224 40 1 0 1.475259 5.923989 7.098106 41 1 0 1.961438 8.705063 2.430504 42 1 0 0.486036 10.953346 -0.909337 43 1 0 -1.558322 11.555702 0.432434 44 1 0 -0.946317 11.045130 4.900984 45 1 0 -0.210042 10.061583 6.177802 46 1 0 -0.494882 6.482320 3.614808 47 1 0 -2.270647 6.503224 3.600057 48 1 0 -1.365161 7.426843 2.390105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649053 4.244137 4.790034 0.000000 5 N 5.472000 3.865512 5.515298 2.843760 0.000000 6 N 5.994160 5.174999 6.091528 3.092334 1.352365 7 N 7.660720 5.273651 5.430596 4.464980 2.190564 8 N 2.553176 5.243593 7.421120 2.764199 4.375901 9 N 9.348825 12.642831 13.125491 8.979866 10.105589 10 C 7.269419 5.813411 5.996184 4.048508 2.083813 11 C 6.607090 3.969234 5.092676 3.780771 1.344149 12 C 4.096434 3.020836 5.802583 2.419222 1.447699 13 C 4.035574 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997883 5.891255 2.441351 3.846299 15 C 3.717698 3.808877 5.631688 2.954039 5.045705 16 C 1.733227 4.215253 7.178899 2.944223 4.280181 17 C 1.717993 6.318794 9.539178 4.985102 5.940107 18 C 2.539595 6.326829 8.790379 4.077712 5.343397 19 C 8.191564 11.531745 12.232515 7.950893 9.114488 20 C 3.986055 7.607126 9.481934 4.744403 6.036068 21 C 4.704283 8.679958 10.819747 6.054164 7.005172 22 C 6.078599 9.902156 11.610332 6.934966 7.903660 23 C 6.760586 10.171880 11.195500 6.736737 7.951585 24 C 6.292508 9.279587 9.908817 5.590948 7.112657 25 C 4.975486 7.966988 8.980885 4.462551 6.106338 26 C 5.265283 2.373851 3.622808 2.358888 2.976031 27 C 6.429405 3.622389 2.346930 2.646402 3.596785 28 C 7.599788 4.074760 1.344933 4.030658 4.595969 29 C 7.843679 3.614742 2.351606 4.944326 5.068712 30 C 6.923999 2.342241 3.608237 4.795956 4.646745 31 C 5.600122 1.354588 4.065380 3.685128 3.637640 32 H 8.070166 6.888216 6.621499 4.774687 3.125411 33 H 6.765037 3.342934 4.898897 4.261175 2.133151 34 H 4.126558 4.781643 5.735835 0.974300 3.239665 35 H 2.848935 2.275569 6.230877 3.357493 4.114650 36 H 2.453863 7.229581 10.618042 6.047643 6.865365 37 H 4.432328 8.684140 11.342868 6.555522 7.251595 38 H 6.777279 10.756494 12.649444 7.951780 8.741332 39 H 7.114968 9.724687 9.753392 5.780002 7.444709 40 H 4.914971 7.361363 7.988976 3.627377 5.630728 41 H 6.571627 4.511184 2.587052 2.247870 3.719043 42 H 8.877850 4.500863 2.596602 5.987762 6.030599 43 H 7.363405 2.555110 4.506558 5.765374 5.380152 44 H 4.130603 2.333288 6.146798 3.360591 2.075339 45 H 3.542156 3.868060 6.737268 2.709213 2.045972 46 H 4.208269 4.652163 5.516990 2.616231 5.170361 47 H 3.467220 4.384469 6.609490 3.938574 5.954757 48 H 4.613240 3.474524 4.914457 3.348398 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473956 6.432634 0.000000 9 N 9.129868 11.228793 7.624243 0.000000 10 C 1.320060 1.359438 5.760460 9.918925 0.000000 11 C 2.203382 1.321552 5.650325 11.284600 2.088278 12 C 2.438351 3.602059 3.345586 9.962219 3.475131 13 C 3.300431 4.376156 2.955558 9.967146 4.273120 14 C 4.630647 5.868257 2.474294 10.036516 5.726941 15 C 5.748403 6.878861 3.182263 10.375176 6.761325 16 C 4.757596 6.437139 1.302971 8.885008 6.016467 17 C 6.084702 8.072156 2.305147 7.760266 7.402770 18 C 5.281866 7.385498 1.379651 6.862024 6.589013 19 C 8.207713 10.362456 6.482001 1.159868 9.081832 20 C 5.646656 7.874057 2.463315 5.387437 6.877715 21 C 6.531746 8.782641 3.726329 4.831213 7.724880 22 C 7.239114 9.494575 4.871026 3.508718 8.326633 23 C 7.163026 9.378758 5.079504 2.595292 8.156287 24 C 6.363405 8.530917 4.247539 3.509226 7.354431 25 C 5.554175 7.739612 2.868485 4.831980 6.674758 26 C 3.992548 4.275664 4.420516 11.307940 4.589248 27 C 4.332413 4.331972 5.187295 11.481484 4.664567 28 C 5.394033 4.861296 6.538351 12.795927 5.475167 29 C 6.087882 5.318285 7.208760 13.881069 6.152458 30 C 5.851869 5.268612 6.681894 13.747047 6.095302 31 C 4.872686 4.765867 5.351243 12.525774 5.362375 32 H 2.099312 2.151382 6.394595 9.639576 1.080843 33 H 3.231543 2.148777 6.124221 12.220740 3.147861 34 H 3.267488 5.017142 1.925720 8.129029 4.390584 35 H 5.106452 6.100783 3.316511 10.930664 6.141603 36 H 6.956507 8.969979 3.347934 7.718692 8.263709 37 H 6.897213 9.102175 4.065816 5.634882 8.115457 38 H 8.057598 10.296795 5.827833 3.491396 9.115138 39 H 6.624376 8.679221 4.887646 3.492250 7.493427 40 H 5.166267 7.237102 2.525513 5.645478 6.257404 41 H 4.125374 4.412182 4.937489 10.680410 4.472164 42 H 7.023874 6.024981 8.283460 14.883530 6.960051 43 H 6.650956 5.945693 7.440732 14.656858 6.868680 44 H 3.262786 3.968662 4.036828 10.875005 4.124963 45 H 2.522765 4.196156 2.737598 9.113382 3.756314 46 H 5.645352 6.910580 3.002144 9.651462 6.643477 47 H 6.656421 7.875530 3.486561 10.576431 7.732457 48 H 6.074527 6.861003 4.184777 11.331412 6.938700 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346213 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839250 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220870 4.774923 4.810179 3.917144 4.683959 18 C 6.668585 4.355303 4.256152 3.668869 4.359651 19 C 10.330621 8.891770 8.888693 8.909280 9.277108 20 C 7.372815 5.318771 5.261092 4.931364 5.495091 21 C 8.341310 6.338625 6.491762 6.137504 6.787094 22 C 9.212221 7.410182 7.553782 7.333968 7.902542 23 C 9.215831 7.603560 7.587469 7.528030 7.942544 24 C 8.348908 6.779902 6.569536 6.589146 6.879260 25 C 7.384699 5.594752 5.322022 5.229786 5.568162 26 C 3.218330 2.512422 1.526217 2.538104 3.003481 27 C 3.606196 3.567814 2.533173 3.629263 3.682303 28 C 4.237668 4.702578 3.806453 4.778949 4.684906 29 C 4.539510 5.064436 4.351046 5.133809 5.126044 30 C 4.231983 4.383440 3.849075 4.427620 4.658705 31 C 3.575034 3.107889 2.562991 3.125097 3.624949 32 H 3.131939 4.461795 5.200859 6.636535 7.615856 33 H 1.080476 2.854822 3.539232 4.812913 5.838332 34 H 4.375816 2.655589 1.924541 2.487724 3.075455 35 H 4.872435 2.749970 2.166467 1.092105 2.154476 36 H 8.144781 5.732908 5.869196 4.953813 5.683875 37 H 8.579323 6.487948 6.781025 6.303463 7.067055 38 H 10.039800 8.262451 8.510138 8.263333 8.882932 39 H 8.602629 7.243162 6.914248 7.064384 7.216324 40 H 6.852428 5.129379 4.619189 4.608376 4.789506 41 H 3.913648 3.807969 2.725464 3.871171 3.833159 42 H 5.362987 6.109019 5.433901 6.185453 6.093887 43 H 4.886570 5.066512 4.698362 5.102201 5.371719 44 H 2.733443 1.090361 2.190364 2.807755 4.226708 45 H 3.308984 1.090311 2.180513 2.762008 4.198775 46 H 6.023842 4.220627 2.781885 2.169544 1.092036 47 H 6.795304 4.715334 3.510895 2.171498 1.092344 48 H 5.800459 4.242356 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734863 6.613641 5.702160 0.000000 20 C 3.596575 2.537507 1.474673 4.227569 0.000000 21 C 4.716927 3.034767 2.503544 3.719573 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420883 23 C 6.316426 5.202702 4.266743 1.435424 2.792145 24 C 5.538498 4.939360 3.764804 2.453768 2.421024 25 C 4.155891 3.756640 2.486857 3.720074 1.399873 26 C 3.866643 6.243128 5.748522 10.258698 6.749528 27 C 4.882182 7.240851 6.554879 10.498108 7.363955 28 C 6.137851 8.534727 7.908916 11.833927 8.745468 29 C 6.585748 8.991440 8.551317 12.879538 9.539206 30 C 5.874219 8.214213 7.955364 12.693971 9.079915 31 C 4.527830 6.848395 6.598261 11.451280 7.747348 32 H 6.812713 8.022362 7.120168 8.897745 7.200354 33 H 5.697676 7.608875 7.193527 11.235540 8.050064 34 H 2.452591 4.194868 3.175116 7.071889 3.772047 35 H 2.120057 4.267353 4.329135 9.790001 5.699093 36 H 3.489688 1.079781 2.208798 6.611423 2.940092 37 H 4.822887 2.753566 2.729236 4.584729 2.161153 38 H 6.859491 5.077102 4.648593 2.675414 3.403667 39 H 6.179937 5.875690 4.633378 2.675762 3.403989 40 H 3.778712 4.023039 2.686531 4.593560 2.150956 41 H 4.904079 7.143388 6.283372 9.740133 6.905380 42 H 7.650930 10.059245 9.629152 13.898174 10.611098 43 H 6.517841 8.773344 8.654941 13.585781 9.854571 44 H 3.356167 5.095547 4.951170 9.787918 6.059457 45 H 2.579627 3.931027 3.509186 8.029970 4.423492 46 H 2.771812 4.805725 4.202339 8.590468 5.102808 47 H 2.697409 4.501033 4.416712 9.468534 5.611708 48 H 3.440360 5.716465 5.412471 10.249637 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005832 9.042376 8.997985 7.904694 6.702546 27 C 8.678799 9.581028 9.337498 8.131702 7.056574 28 C 10.061997 10.964321 10.697992 9.472040 8.421336 29 C 10.818288 11.820301 11.680834 10.510335 9.378127 30 C 10.293819 11.396386 11.419515 10.343116 9.121269 31 C 8.937347 10.064359 10.147684 9.121930 7.867669 32 H 7.958733 8.392483 8.116717 7.367765 6.879354 33 H 9.047090 10.005575 10.068130 9.183558 8.136024 34 H 5.091478 5.978185 5.818171 4.709124 3.526664 35 H 6.793392 8.061472 8.385692 7.534675 6.162439 36 H 2.942655 4.262009 5.272426 5.281555 4.281343 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146830 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238905 9.026203 8.650740 7.392202 6.418918 42 H 11.896285 12.887149 12.719669 11.529521 10.419243 43 H 11.021486 12.176227 12.282702 11.252632 9.998041 44 H 6.996764 8.149119 8.469479 7.717614 6.493451 45 H 5.341786 6.429202 6.724719 6.024391 4.851688 46 H 6.461549 7.448710 7.319082 6.159432 4.927944 47 H 6.817035 7.974634 8.117529 7.145064 5.828679 48 H 7.844091 8.946231 8.938046 7.824660 6.542583 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559263 5.492108 6.269280 7.036572 7.090140 33 H 3.050273 3.544645 3.919425 3.900449 3.445955 34 H 3.196753 3.609167 4.993499 5.876990 5.634912 35 H 2.758511 4.040214 4.998747 5.055827 4.099586 36 H 7.296782 8.316047 9.604894 10.031248 9.209546 37 H 8.304559 9.118244 10.487075 11.128998 10.480198 38 H 10.013698 10.597167 11.981344 12.807200 12.337566 39 H 8.131721 8.174283 9.461553 10.592640 10.567051 40 H 5.898142 6.137375 7.480394 8.486068 8.320223 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162212 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752838 3.993134 4.928726 4.988014 4.059291 45 H 3.461363 4.469108 5.690040 6.121689 5.431059 46 H 3.332396 3.678412 4.770583 5.475998 5.248155 47 H 4.010130 4.742975 5.666648 5.989809 5.425333 48 H 2.668727 3.205900 3.956612 4.270779 3.875387 31 32 33 34 35 31 C 0.000000 32 H 6.399149 0.000000 33 H 2.983704 4.162756 0.000000 34 H 4.434742 5.026414 4.940779 0.000000 35 H 2.823940 7.125604 4.717503 3.490634 0.000000 36 H 7.846068 8.836531 8.537610 5.235116 5.212421 37 H 9.101549 8.416461 9.218566 5.621954 6.806313 38 H 10.990893 9.138995 10.837218 6.998903 8.928228 39 H 9.422350 7.415621 9.463911 4.995815 8.072150 40 H 7.124648 6.526295 7.563987 2.752174 5.623869 41 H 3.367027 5.154311 4.127925 3.169632 4.522692 42 H 3.386795 7.794892 4.662440 6.930414 6.063101 43 H 2.135611 7.882647 3.961389 6.556478 4.572291 44 H 2.821865 5.161065 2.695787 3.633812 2.562413 45 H 4.113927 4.605659 3.796526 2.540023 3.070396 46 H 4.258867 7.390186 6.180668 2.647538 3.061409 47 H 4.432539 8.586681 6.758132 3.888607 2.512408 48 H 3.076584 7.833227 5.640894 3.742600 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726903 2.457343 0.000000 39 H 6.291908 4.957375 4.303540 0.000000 40 H 4.747528 4.298137 4.956574 2.472075 0.000000 41 H 8.219124 8.789852 10.064653 7.332299 5.455021 42 H 11.095172 12.212067 13.878557 11.571052 9.507478 43 H 9.719637 11.124177 13.085646 11.528952 9.238506 44 H 5.985620 7.000140 8.945289 8.242331 6.075974 45 H 4.836526 5.447499 7.241185 6.598938 4.561457 46 H 5.816583 6.899038 8.475637 6.380680 4.040613 47 H 5.393002 7.007432 8.908436 7.556070 5.157874 48 H 6.714284 8.125816 9.936721 8.085672 5.700160 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475960 5.984972 4.539072 0.000000 45 H 4.538470 7.176859 6.087651 1.771928 0.000000 46 H 3.518049 6.435849 6.082566 4.762066 4.411484 47 H 4.911873 6.909234 6.005729 4.906645 4.853120 48 H 3.563950 5.171989 4.573540 4.424019 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318995 0.0729719 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727034673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302470389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000012 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2369 82. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001858 0.000001181 2 9 0.000000430 0.000001831 0.000001259 3 9 -0.000001660 -0.000000533 -0.000000672 4 8 -0.000000445 -0.000000355 -0.000000350 5 7 0.000001428 -0.000000483 0.000000002 6 7 0.000001812 -0.000001191 -0.000000300 7 7 0.000002026 -0.000001447 -0.000000380 8 7 -0.000000342 0.000000558 0.000000222 9 7 -0.000000183 -0.000003122 -0.000001873 10 6 0.000002038 -0.000001697 -0.000000701 11 6 0.000002063 -0.000000452 0.000000051 12 6 0.000001011 0.000000336 0.000000363 13 6 -0.000000150 0.000000398 0.000000354 14 6 -0.000000595 0.000001266 0.000000680 15 6 -0.000001707 0.000001356 0.000000493 16 6 -0.000000201 0.000001026 0.000000651 17 6 0.000000148 0.000001225 0.000000857 18 6 0.000000064 0.000000458 0.000000269 19 6 0.000000008 -0.000002514 -0.000001714 20 6 -0.000000040 -0.000000313 -0.000000151 21 6 0.000000522 -0.000000348 -0.000000129 22 6 0.000000452 -0.000000977 -0.000000596 23 6 -0.000000032 -0.000001745 -0.000001111 24 6 -0.000000632 -0.000001706 -0.000001236 25 6 -0.000000586 -0.000000959 -0.000000724 26 6 -0.000000376 0.000000545 0.000000281 27 6 -0.000000840 -0.000000105 -0.000000252 28 6 -0.000000998 -0.000000013 -0.000000293 29 6 -0.000000880 0.000000738 0.000000308 30 6 -0.000000269 0.000001399 0.000000772 31 6 -0.000000178 0.000001277 0.000000761 32 1 0.000002279 -0.000002445 -0.000001030 33 1 0.000001727 -0.000000035 0.000000350 34 1 -0.000000394 -0.000000322 -0.000000322 35 1 -0.000000266 0.000001793 0.000001064 36 1 0.000000435 0.000001479 0.000001044 37 1 0.000000943 0.000000170 0.000000310 38 1 0.000000881 -0.000001092 -0.000000488 39 1 -0.000001028 -0.000002283 -0.000001641 40 1 -0.000000998 -0.000000962 -0.000000813 41 1 -0.000001096 -0.000000627 -0.000000627 42 1 -0.000000995 0.000000788 0.000000274 43 1 -0.000000077 0.000001910 0.000001184 44 1 0.000001389 0.000000896 0.000000876 45 1 0.000001270 0.000000216 0.000000479 46 1 -0.000002044 0.000000788 0.000000062 47 1 -0.000002044 0.000001909 0.000000758 48 1 -0.000001920 0.000001506 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000274 RMS 0.000000050 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 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 257 258 259 260 261 262 263 264 265 266 267 268 DE= -1.37D-10 DEPred=-5.42D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00004 0.00011 0.00301 0.00353 0.00513 Eigenvalues --- 0.00692 0.00898 0.00993 0.01282 0.01449 Eigenvalues --- 0.01533 0.01615 0.01698 0.01725 0.01772 Eigenvalues --- 0.01907 0.01973 0.02054 0.02100 0.02130 Eigenvalues --- 0.02150 0.02184 0.02240 0.02321 0.02406 Eigenvalues --- 0.02436 0.02691 0.02860 0.02907 0.03061 Eigenvalues --- 0.03279 0.03485 0.04030 0.04249 0.04457 Eigenvalues --- 0.04584 0.04866 0.05064 0.05259 0.05531 Eigenvalues --- 0.05670 0.06063 0.06560 0.06986 0.07192 Eigenvalues --- 0.07814 0.08311 0.09319 0.10285 0.11008 Eigenvalues --- 0.11420 0.11994 0.12306 0.12703 0.12878 Eigenvalues --- 0.13195 0.13804 0.14223 0.14460 0.14807 Eigenvalues --- 0.15120 0.15271 0.15516 0.15844 0.15995 Eigenvalues --- 0.16692 0.17025 0.17527 0.18192 0.18997 Eigenvalues --- 0.19513 0.19679 0.20508 0.20632 0.21818 Eigenvalues --- 0.21892 0.22140 0.22539 0.23111 0.23193 Eigenvalues --- 0.23781 0.24196 0.24841 0.25683 0.26597 Eigenvalues --- 0.26737 0.27094 0.28428 0.28887 0.29705 Eigenvalues --- 0.30216 0.31933 0.32161 0.32514 0.33147 Eigenvalues --- 0.33405 0.34008 0.34260 0.34485 0.34670 Eigenvalues --- 0.35064 0.35317 0.35335 0.35430 0.35570 Eigenvalues --- 0.35600 0.35741 0.35965 0.36407 0.36792 Eigenvalues --- 0.37216 0.37579 0.38340 0.38870 0.39907 Eigenvalues --- 0.40708 0.41019 0.42453 0.42606 0.43431 Eigenvalues --- 0.43698 0.43878 0.45372 0.45625 0.46599 Eigenvalues --- 0.47838 0.48054 0.48293 0.48589 0.50014 Eigenvalues --- 0.50618 0.50848 0.52067 0.55347 0.59040 Eigenvalues --- 0.62727 0.65125 1.21602 Eigenvalue 1 is 3.87D-05 Eigenvector: D65 D63 D5 D7 D67 1 0.30063 0.28223 0.25993 0.25718 0.25707 D6 D105 D2 D27 D23 1 0.23879 -0.16461 -0.14528 0.14509 -0.12381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-1.75126904D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32995 0.12952 0.03812 0.38607 0.11635 Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00001 0.00001 3.27533 R2 3.24654 0.00000 0.00000 -0.00001 -0.00001 3.24653 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00001 0.00001 2.54008 R9 2.73576 0.00000 0.00000 -0.00001 -0.00001 2.73574 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46225 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71255 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 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0.00001 0.00001 2.04352 D51 -1.06624 0.00000 0.00000 0.00000 0.00001 -1.06623 D52 -2.13100 0.00000 0.00000 0.00001 0.00001 -2.13098 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00712 0.00000 0.00000 -0.00002 -0.00002 1.00711 D55 3.10357 0.00000 0.00000 -0.00002 -0.00002 3.10355 D56 -1.08915 0.00000 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13147 0.00000 0.00000 -0.00001 -0.00001 -1.13148 D58 0.96498 0.00000 0.00000 -0.00002 -0.00002 0.96496 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08509 0.00000 0.00000 -0.00002 -0.00002 3.08507 D61 -1.10165 0.00000 0.00000 -0.00002 -0.00002 -1.10167 D62 0.98882 0.00000 0.00000 -0.00002 -0.00002 0.98880 D63 2.36969 0.00000 0.00000 -0.00005 -0.00005 2.36964 D64 -0.78752 0.00000 0.00000 -0.00002 -0.00001 -0.78754 D65 -1.76453 0.00000 0.00000 -0.00005 -0.00005 -1.76458 D66 1.36144 0.00000 0.00000 -0.00002 -0.00002 1.36142 D67 0.30966 0.00000 0.00000 -0.00004 -0.00004 0.30962 D68 -2.84755 0.00000 0.00000 -0.00001 -0.00001 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D71 3.10447 0.00000 0.00000 -0.00001 -0.00001 3.10447 D72 -0.02643 0.00000 0.00000 -0.00001 -0.00001 -0.02644 D73 2.83194 0.00000 0.00000 -0.00001 -0.00001 2.83193 D74 -0.30742 0.00000 0.00000 -0.00001 -0.00001 -0.30743 D75 -0.32083 0.00000 0.00000 -0.00001 -0.00001 -0.32084 D76 2.82299 0.00000 0.00000 0.00000 -0.00001 2.82299 D77 3.13263 0.00000 0.00000 0.00001 0.00001 3.13264 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00001 0.00001 -0.01117 D80 3.11190 0.00000 0.00000 -0.00001 -0.00001 3.11190 D81 -3.13627 0.00000 0.00000 0.00001 0.00001 -3.13627 D82 -0.00122 0.00000 0.00000 -0.00001 -0.00001 -0.00123 D83 0.00751 0.00000 0.00000 0.00001 0.00001 0.00752 D84 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13922 0.00000 0.00000 -0.00002 -0.00001 3.13920 D87 -3.11605 0.00000 0.00000 0.00000 -0.00001 -3.11606 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00001 0.00001 3.13794 D90 0.00037 0.00000 0.00000 0.00001 0.00001 0.00039 D91 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D92 -3.13158 0.00000 0.00000 0.00001 0.00001 -3.13157 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00323 0.00000 0.00000 0.00001 0.00001 0.00323 D95 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 -0.00002 -0.00002 -3.10970 D102 0.02725 0.00000 0.00000 -0.00002 -0.00002 0.02723 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00177 D104 3.13871 0.00000 0.00000 -0.00001 -0.00001 3.13869 D105 -0.02210 0.00000 0.00000 0.00003 0.00003 -0.02207 D106 3.10876 0.00000 0.00000 0.00002 0.00002 3.10878 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13914 D110 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13734 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13175 0.00000 0.00000 -0.00002 -0.00002 3.13173 D122 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000038 0.000004 NO Predicted change in Energy=-8.264586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927881 6.677453 2 9 0 -2.006611 10.812492 2.835611 3 9 0 2.412490 9.468886 0.000259 4 8 0 1.072997 8.393378 4.471671 5 7 0 1.117128 11.170024 5.084242 6 7 0 2.152164 10.906916 5.913922 7 7 0 2.698823 12.551827 4.461808 8 7 0 -0.511458 7.358144 6.486289 9 7 0 3.789883 4.281599 11.978303 10 6 0 3.071470 11.760078 5.502162 11 6 0 1.463185 12.146020 4.227257 12 6 0 -0.104862 10.396196 5.145466 13 6 0 -0.064426 9.169036 4.193650 14 6 0 -1.365216 8.319572 4.372315 15 6 0 -1.373905 7.104396 3.433660 16 6 0 -1.499467 7.859402 5.800501 17 6 0 -2.209290 7.235726 8.040669 18 6 0 -0.891006 7.007048 7.765397 19 6 0 2.997854 4.743955 11.268226 20 6 0 0.109615 6.428807 8.681398 21 6 0 -0.108391 6.398306 10.064247 22 6 0 0.832851 5.843416 10.916330 23 6 0 2.017468 5.315895 10.389496 24 6 0 2.251162 5.348576 9.010386 25 6 0 1.300463 5.902315 8.167261 26 6 0 0.062708 9.652303 2.751554 27 6 0 1.188245 9.325194 1.997424 28 6 0 1.313640 9.799300 0.701829 29 6 0 0.353456 10.599927 0.105916 30 6 0 -0.775096 10.932406 0.846875 31 6 0 -0.898892 10.457712 2.141349 32 1 0 4.042772 11.817538 5.972789 33 1 0 0.793173 12.525529 3.469307 34 1 0 0.904179 7.946048 5.320584 35 1 0 -2.219743 8.957247 4.135994 36 1 0 -2.757814 7.022156 8.945896 37 1 0 -1.011515 6.825463 10.485928 38 1 0 0.658300 5.825296 11.985889 39 1 0 3.169799 4.939979 8.605205 40 1 0 1.475206 5.923911 7.098093 41 1 0 1.961444 8.705070 2.430485 42 1 0 0.486029 10.953365 -0.909339 43 1 0 -1.558323 11.555725 0.432449 44 1 0 -0.946329 11.045093 4.901007 45 1 0 -0.210029 10.061537 6.177803 46 1 0 -0.494842 6.482318 3.614797 47 1 0 -2.270607 6.503187 3.600053 48 1 0 -1.365142 7.426814 2.390089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727996 5.419682 0.000000 4 O 4.649056 4.244148 4.790040 0.000000 5 N 5.471945 3.865477 5.515317 2.843757 0.000000 6 N 5.994110 5.174971 6.091561 3.092340 1.352367 7 N 7.660661 5.273606 5.430648 4.464987 2.190562 8 N 2.553178 5.243610 7.421138 2.764217 4.375895 9 N 9.348828 12.642813 13.125498 8.979851 10.105548 10 C 7.269365 5.813374 5.996228 4.048515 2.083812 11 C 6.607033 3.969189 5.092715 3.780781 1.344152 12 C 4.096383 3.020825 5.802597 2.419222 1.447694 13 C 4.035558 2.883973 4.879503 1.404519 2.488610 14 C 2.848940 2.997915 5.891253 2.441352 3.846290 15 C 3.717726 3.808931 5.631682 2.954026 5.045691 16 C 1.733231 4.215271 7.178903 2.944230 4.280165 17 C 1.717990 6.318779 9.539185 4.985110 5.940053 18 C 2.539593 6.326829 8.790398 4.077726 5.343367 19 C 8.191567 11.531731 12.232527 7.950882 9.114448 20 C 3.986056 7.607124 9.481956 4.744412 6.036038 21 C 4.704295 8.679946 10.819758 6.054164 7.005115 22 C 6.078608 9.902135 11.610336 6.934956 7.903596 23 C 6.760590 10.171872 11.195519 6.736734 7.951552 24 C 6.292506 9.279594 9.908853 5.590960 7.112658 25 C 4.975484 7.966998 8.980921 4.462568 6.106339 26 C 5.265271 2.373854 3.622809 2.358893 2.976022 27 C 6.429399 3.622391 2.346932 2.646405 3.596790 28 C 7.599778 4.074758 1.344933 4.030661 4.595981 29 C 7.843663 3.614738 2.351603 4.944331 5.068720 30 C 6.923979 2.342238 3.608234 4.795962 4.646746 31 C 5.600105 1.354589 4.065377 3.685135 3.637628 32 H 8.070114 6.888181 6.621563 4.774704 3.125410 33 H 6.764980 3.342882 4.898934 4.261186 2.133156 34 H 4.126582 4.781662 5.735844 0.974299 3.239634 35 H 2.848928 2.275600 6.230864 3.357494 4.114640 36 H 2.453862 7.229560 10.618049 6.047649 6.865302 37 H 4.432348 8.684122 11.342873 6.555520 7.251521 38 H 6.777290 10.756462 12.649437 7.951761 8.741246 39 H 7.114964 9.724703 9.753441 5.780022 7.444737 40 H 4.914962 7.361388 7.989030 3.627414 5.630766 41 H 6.571630 4.511187 2.587056 2.247872 3.719045 42 H 8.877835 4.500861 2.596594 5.987765 6.030608 43 H 7.363379 2.555101 4.506556 5.765379 5.380146 44 H 4.130525 2.333273 6.146823 3.360595 2.075340 45 H 3.542108 3.868060 6.737277 2.709206 2.045963 46 H 4.208305 4.652202 5.516979 2.616200 5.170329 47 H 3.467255 4.384538 6.609485 3.938557 5.954740 48 H 4.613261 3.474592 4.914453 3.348395 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473954 6.432633 0.000000 9 N 9.129822 11.228747 7.624230 0.000000 10 C 1.320058 1.359437 5.760460 9.918879 0.000000 11 C 2.203386 1.321550 5.650327 11.284562 2.088280 12 C 2.438345 3.602053 3.345577 9.962178 3.475124 13 C 3.300430 4.376155 2.955565 9.967124 4.273119 14 C 4.630644 5.868254 2.474294 10.036499 5.726937 15 C 5.748393 6.878860 3.182255 10.375153 6.761319 16 C 4.757585 6.437126 1.302968 8.884995 6.016456 17 C 6.084651 8.072097 2.305150 7.760277 7.402716 18 C 5.281838 7.385469 1.379653 6.862024 6.588986 19 C 8.207670 10.362413 6.481989 1.159867 9.081789 20 C 5.646626 7.874028 2.463312 5.387435 6.877687 21 C 6.531682 8.782573 3.726330 4.831211 7.724812 22 C 7.239040 9.494497 4.871020 3.508717 8.326555 23 C 7.162990 9.378723 5.079496 2.595289 8.156252 24 C 6.363414 8.530932 4.247529 3.509221 7.354448 25 C 5.554183 7.739625 2.868477 4.831974 6.674773 26 C 3.992550 4.275665 4.420529 11.307926 4.589249 27 C 4.332429 4.331997 5.187310 11.481477 4.664588 28 C 5.394057 4.861335 6.538364 12.795923 5.475200 29 C 6.087900 5.318313 7.208771 13.881061 6.152480 30 C 5.851877 5.268622 6.681903 13.747034 6.095310 31 C 4.872683 4.765858 5.351254 12.525758 5.362368 32 H 2.099309 2.151381 6.394599 9.639529 1.080842 33 H 3.231549 2.148780 6.124223 12.220706 3.147865 34 H 3.267454 5.017116 1.925753 8.129003 4.390552 35 H 5.106448 6.100775 3.316512 10.930649 6.141596 36 H 6.956444 8.969906 3.347935 7.718710 8.263641 37 H 6.897127 9.102081 4.065824 5.634877 8.115363 38 H 8.057498 10.296687 5.827827 3.491399 9.115028 39 H 6.624418 8.679274 4.887636 3.492242 7.493483 40 H 5.166321 7.237162 2.525503 5.645473 6.257467 41 H 4.125389 4.412204 4.937509 10.680408 4.472184 42 H 7.023892 6.025011 8.283472 14.883522 6.960074 43 H 6.650956 5.945691 7.440738 14.656840 6.868677 44 H 3.262783 3.968662 4.036808 10.874956 4.124960 45 H 2.522748 4.196142 2.737582 9.113330 3.756297 46 H 5.645324 6.910562 3.002134 9.651438 6.643453 47 H 6.656405 7.875526 3.486533 10.576392 7.732445 48 H 6.074533 6.861020 4.184775 11.331394 6.938710 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346216 1.553548 0.000000 14 C 4.760525 2.549239 1.563830 0.000000 15 C 5.839251 3.921314 2.560285 1.535514 0.000000 16 C 5.443115 2.968050 2.521201 1.506484 2.487516 17 C 7.220815 4.774871 4.810165 3.917143 4.683978 18 C 6.668560 4.355271 4.256149 3.668869 4.359657 19 C 10.330586 8.891730 8.888675 8.909265 9.277089 20 C 7.372791 5.318740 5.261087 4.931361 5.495089 21 C 8.341254 6.338576 6.491748 6.137505 6.787103 22 C 9.212157 7.410127 7.553760 7.333961 7.902543 23 C 9.215803 7.603526 7.587457 7.528021 7.942531 24 C 8.348921 6.779892 6.569537 6.589136 6.879236 25 C 7.384711 5.594742 5.322027 5.229779 5.568143 26 C 3.218332 2.512424 1.526220 2.538110 3.003491 27 C 3.606218 3.567821 2.533175 3.629262 3.682300 28 C 4.237700 4.702589 3.806456 4.778946 4.684902 29 C 4.539533 5.064447 4.351050 5.133810 5.126050 30 C 4.231991 4.383448 3.849080 4.427625 4.658722 31 C 3.575025 3.107891 2.562997 3.125109 3.624974 32 H 3.131940 4.461787 5.200864 6.636537 7.615857 33 H 1.080478 2.854827 3.539236 4.812914 5.838338 34 H 4.375799 2.655571 1.924546 2.487747 3.075472 35 H 4.872429 2.749969 2.166465 1.092105 2.154478 36 H 8.144714 5.732850 5.869181 4.953813 5.683899 37 H 8.579244 6.487888 6.781009 6.303470 7.067080 38 H 10.039709 8.262381 8.510108 8.263325 8.882938 39 H 8.602673 7.243170 6.914258 7.064373 7.216289 40 H 6.852480 5.129396 4.619210 4.608368 4.789472 41 H 3.913667 3.807972 2.725465 3.871172 3.833154 42 H 5.363011 6.109031 5.433905 6.185454 6.093895 43 H 4.886566 5.066516 4.698366 5.102207 5.371742 44 H 2.733448 1.090364 2.190364 2.807747 4.226703 45 H 3.308979 1.090310 2.180510 2.762007 4.198763 46 H 6.023828 4.220602 2.781867 2.169536 1.092036 47 H 6.795304 4.715323 3.510889 2.171492 1.092343 48 H 5.800477 4.242363 2.824895 2.173991 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734851 6.613652 5.702160 0.000000 20 C 3.596570 2.537513 1.474674 4.227568 0.000000 21 C 4.716930 3.034784 2.503550 3.719570 1.400260 22 C 5.972907 4.411641 3.775461 2.453545 2.420883 23 C 6.316419 5.202713 4.266746 1.435422 2.792146 24 C 5.538486 4.939365 3.764804 2.453763 2.421024 25 C 4.155881 3.756644 2.486858 3.720070 1.399875 26 C 3.866647 6.243121 5.748527 10.258687 6.749532 27 C 4.882186 7.240852 6.554891 10.498105 7.363967 28 C 6.137852 8.534725 7.908927 11.833927 8.745480 29 C 6.585749 8.991430 8.551322 12.879534 9.539213 30 C 5.874221 8.214197 7.955364 12.693960 9.079915 31 C 4.527835 6.848380 6.598262 11.451267 7.747348 32 H 6.812705 8.022308 7.120143 8.897702 7.200328 33 H 5.697667 7.608821 7.193503 11.235509 8.050042 34 H 2.452619 4.194891 3.175141 7.071868 3.772058 35 H 2.120058 4.267345 4.329132 9.789989 5.699089 36 H 3.489689 1.079781 2.208796 6.611439 2.940097 37 H 4.822899 2.753593 2.729247 4.584725 2.161156 38 H 6.859488 5.077120 4.648596 2.675416 3.403666 39 H 6.179923 5.875692 4.633378 2.675756 3.403989 40 H 3.778697 4.023037 2.686530 4.593557 2.150957 41 H 4.904086 7.143400 6.283394 9.740136 6.905401 42 H 7.650931 10.059236 9.629158 13.898170 10.611105 43 H 6.517841 8.773321 8.654935 13.585765 9.854566 44 H 3.356140 5.095471 4.951121 9.787870 6.059412 45 H 2.579614 3.930970 3.509144 8.029919 4.423448 46 H 2.771810 4.805757 4.202352 8.590448 5.102810 47 H 2.697396 4.501049 4.416703 9.468498 5.611689 48 H 3.440361 5.716482 5.412480 10.249623 6.538463 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789274 2.426746 1.399152 0.000000 25 C 2.414422 2.789178 2.407554 1.386116 0.000000 26 C 8.005826 9.042362 8.997982 7.904706 6.702561 27 C 8.678800 9.581021 9.337504 8.131723 7.056598 28 C 10.061998 10.964315 10.698000 9.472065 8.421361 29 C 10.818284 11.820290 11.680837 10.510355 9.378147 30 C 10.293808 11.396369 11.419511 10.343128 9.121282 31 C 8.937336 10.064340 10.147678 9.121939 7.867681 32 H 7.958660 8.392397 8.116683 7.367791 6.879377 33 H 9.047039 10.005517 10.068106 9.183570 8.136035 34 H 5.091477 5.978170 5.818160 4.709126 3.526677 35 H 6.793392 8.061466 8.385684 7.534667 6.162432 36 H 2.942676 4.262032 5.272441 5.281560 4.281347 37 H 1.084394 2.133388 3.385681 3.873433 3.402009 38 H 2.146827 1.083860 2.157614 3.408532 3.873013 39 H 3.873249 3.408640 2.157052 1.083982 2.147628 40 H 3.395718 3.872730 3.390733 2.142425 1.083569 41 H 8.238914 9.026204 8.650752 7.392232 6.418950 42 H 11.896280 12.887137 12.719672 11.529541 10.419264 43 H 11.021470 12.176204 12.282693 11.252639 9.998050 44 H 6.996700 8.149051 8.469435 7.717594 6.493431 45 H 5.341726 6.429135 6.724673 6.024367 4.851665 46 H 6.461563 7.448714 7.319070 6.159407 4.927925 47 H 6.817036 7.974626 8.117499 7.145015 5.828634 48 H 7.844103 8.946234 8.938039 7.824645 6.542573 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405787 1.385304 0.000000 29 C 2.825230 2.428913 1.384944 0.000000 30 C 2.443027 2.785965 2.380711 1.390393 0.000000 31 C 1.394886 2.378960 2.720482 2.394073 1.384313 32 H 5.559272 5.492143 6.269327 7.036606 7.090155 33 H 3.050275 3.544667 3.919457 3.900473 3.445962 34 H 3.196763 3.609173 4.993506 5.877000 5.634924 35 H 2.758507 4.040204 4.998734 5.055816 4.099580 36 H 7.296773 8.316047 9.604890 10.031236 9.209526 37 H 8.304548 9.118240 10.487071 11.128988 10.480182 38 H 10.013674 10.597149 11.981327 12.807177 12.337537 39 H 8.131743 8.174316 9.461590 10.592672 10.567074 40 H 5.898174 6.137418 7.480437 8.486105 8.320252 41 H 2.146050 1.081634 2.145982 3.402899 3.867492 42 H 3.908209 3.404896 2.147713 1.083161 2.162213 43 H 3.410133 3.868857 3.377243 2.162192 1.083384 44 H 2.752847 3.993151 4.928748 4.988036 4.059310 45 H 3.461364 4.469110 5.690046 6.121698 5.431068 46 H 3.332395 3.678400 4.770573 5.475998 5.248163 47 H 4.010142 4.742974 5.666647 5.989822 5.425359 48 H 2.668748 3.205904 3.956613 4.270792 3.875414 31 32 33 34 35 31 C 0.000000 32 H 6.399148 0.000000 33 H 2.983693 4.162760 0.000000 34 H 4.434755 5.026388 4.940769 0.000000 35 H 2.823942 7.125600 4.717496 3.490654 0.000000 36 H 7.846050 8.836461 8.537544 5.235137 5.212414 37 H 9.101534 8.416357 9.218494 5.621955 6.806320 38 H 10.990864 9.138873 10.837135 6.998881 8.928220 39 H 9.422370 7.415694 9.463951 4.995820 8.072141 40 H 7.124675 6.526374 7.564035 2.752208 5.623861 41 H 3.367027 5.154348 4.127943 3.169637 4.522684 42 H 3.386794 7.794928 4.662465 6.930422 6.063091 43 H 2.135608 7.882650 3.961383 6.556489 4.572287 44 H 2.821875 5.161058 2.695798 3.633800 2.562406 45 H 4.113933 4.605637 3.796528 2.539996 3.070406 46 H 4.258880 7.390172 6.180660 2.647541 3.061406 47 H 4.432571 8.586674 6.758139 3.888617 2.512415 48 H 3.076622 7.833246 5.640916 3.742622 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336654 0.000000 38 H 4.726931 2.457336 0.000000 39 H 6.291910 4.957374 4.303538 0.000000 40 H 4.747524 4.298140 4.956573 2.472075 0.000000 41 H 8.219135 8.789856 10.064643 7.332340 5.455074 42 H 11.095160 12.212057 13.878533 11.571084 9.507515 43 H 9.719609 11.124155 13.085611 11.528971 9.238530 44 H 5.985535 7.000062 8.945204 8.242331 6.075979 45 H 4.836464 5.447431 7.241105 6.598930 4.561459 46 H 5.816621 6.899068 8.475647 6.380641 4.040576 47 H 5.393026 7.007457 8.908439 7.556004 5.157806 48 H 6.714305 8.125841 9.936728 8.085648 5.700140 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950468 2.518454 0.000000 44 H 4.475972 5.984997 4.539085 0.000000 45 H 4.538468 7.176868 6.087658 1.771928 0.000000 46 H 3.518034 6.435851 6.082581 4.762047 4.411454 47 H 4.911867 6.909250 6.005764 4.906638 4.853105 48 H 3.563950 5.172003 4.573574 4.424032 4.756346 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318999 0.0729720 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4735402078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4310837725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= -0.000018 0.000011 -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 6.00D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3634 726. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 0.000001892 -0.000001108 2 9 0.000000399 0.000000149 0.000001410 3 9 -0.000001664 -0.000000863 -0.000000214 4 8 -0.000000797 0.000001219 -0.000000831 5 7 0.000004461 0.000004079 0.000000896 6 7 -0.000000163 -0.000001964 -0.000002703 7 7 0.000002952 0.000000933 -0.000001626 8 7 -0.000000094 -0.000000361 0.000002003 9 7 0.000000918 -0.000003543 -0.000001070 10 6 0.000002382 -0.000000580 0.000001074 11 6 0.000001073 -0.000004183 0.000000929 12 6 -0.000001929 0.000000422 0.000000187 13 6 0.000000417 0.000000190 -0.000000264 14 6 -0.000000133 0.000002368 0.000000079 15 6 -0.000001508 0.000000705 -0.000000462 16 6 -0.000002923 0.000003894 0.000000566 17 6 0.000001842 0.000000252 0.000002346 18 6 0.000002125 0.000000036 -0.000000379 19 6 -0.000000301 -0.000002903 -0.000001327 20 6 0.000000105 -0.000000640 0.000000950 21 6 -0.000000071 0.000001609 -0.000002753 22 6 0.000000309 -0.000002178 0.000001029 23 6 -0.000000071 -0.000000992 -0.000001628 24 6 0.000001194 -0.000001791 -0.000002077 25 6 -0.000003686 -0.000001355 -0.000001171 26 6 -0.000001286 -0.000000775 0.000001653 27 6 -0.000001582 0.000000525 -0.000001205 28 6 -0.000000135 0.000000642 -0.000000189 29 6 -0.000000033 -0.000000314 -0.000000414 30 6 -0.000000390 0.000002682 0.000000561 31 6 -0.000000356 0.000001237 0.000002932 32 1 0.000002935 -0.000002882 -0.000001753 33 1 0.000002821 -0.000000490 0.000001425 34 1 -0.000001628 -0.000000566 -0.000000851 35 1 -0.000000458 0.000001486 0.000001059 36 1 0.000000273 0.000001665 0.000001271 37 1 0.000000546 0.000000169 -0.000000131 38 1 0.000000925 -0.000001392 -0.000000386 39 1 -0.000001202 -0.000001915 -0.000001493 40 1 -0.000000714 -0.000000680 -0.000000525 41 1 -0.000000785 -0.000001480 -0.000000480 42 1 -0.000001437 0.000000793 0.000000166 43 1 -0.000000112 0.000001893 0.000000982 44 1 0.000002930 -0.000000026 0.000000945 45 1 0.000000837 -0.000000190 0.000001098 46 1 -0.000002116 0.000000291 -0.000000182 47 1 -0.000002422 0.000001352 0.000000315 48 1 -0.000002038 0.000001581 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004461 RMS 0.000001563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004082 RMS 0.000000753 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 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= 5.30D-10 DEPred=-8.26D-12 R=-6.41D+01 Trust test=-6.41D+01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00026 0.00133 0.00339 0.00402 0.00461 Eigenvalues --- 0.00631 0.00923 0.01005 0.01088 0.01321 Eigenvalues --- 0.01550 0.01563 0.01632 0.01767 0.01799 Eigenvalues --- 0.01926 0.01988 0.02075 0.02088 0.02124 Eigenvalues --- 0.02190 0.02205 0.02273 0.02301 0.02351 Eigenvalues --- 0.02439 0.02560 0.02735 0.02839 0.03037 Eigenvalues --- 0.03047 0.03457 0.03561 0.03958 0.04263 Eigenvalues --- 0.04668 0.04768 0.04998 0.05173 0.05314 Eigenvalues --- 0.05427 0.05476 0.05913 0.06899 0.07237 Eigenvalues --- 0.07498 0.08220 0.08484 0.08823 0.09742 Eigenvalues --- 0.10677 0.11865 0.12116 0.12844 0.13018 Eigenvalues --- 0.13602 0.13948 0.14062 0.14320 0.14729 Eigenvalues --- 0.15038 0.15231 0.15398 0.15664 0.15924 Eigenvalues --- 0.16881 0.17367 0.17753 0.18258 0.18978 Eigenvalues --- 0.19223 0.19809 0.20194 0.20462 0.21277 Eigenvalues --- 0.21524 0.22172 0.22422 0.22726 0.23269 Eigenvalues --- 0.23565 0.23713 0.24489 0.26045 0.26204 Eigenvalues --- 0.26584 0.27509 0.27894 0.28805 0.29342 Eigenvalues --- 0.29825 0.31150 0.31668 0.31949 0.32906 Eigenvalues --- 0.33271 0.33428 0.33729 0.34358 0.34715 Eigenvalues --- 0.35013 0.35126 0.35307 0.35366 0.35471 Eigenvalues --- 0.35572 0.35763 0.35910 0.36099 0.36484 Eigenvalues --- 0.36857 0.37457 0.37814 0.38420 0.39253 Eigenvalues --- 0.40788 0.40964 0.41547 0.42175 0.42803 Eigenvalues --- 0.43146 0.44084 0.44298 0.45481 0.45790 Eigenvalues --- 0.46634 0.47277 0.47593 0.48263 0.48291 Eigenvalues --- 0.49522 0.50560 0.52512 0.52782 0.56254 Eigenvalues --- 0.59574 0.63159 1.19623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-2.75458160D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00716 0.48258 0.16101 0.04847 0.30078 Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00000 -0.00001 0.00000 -0.00001 3.27532 R2 3.24653 0.00000 0.00001 0.00000 0.00001 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54008 0.00000 -0.00001 0.00000 -0.00001 2.54007 R9 2.73574 0.00000 0.00001 0.00000 0.00001 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46225 0.00000 0.00000 0.00000 0.00001 2.46226 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 -0.00001 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71255 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64611 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86055 0.00000 -0.00001 0.00000 -0.00001 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90057 0.00000 -0.00001 0.00000 -0.00001 1.90056 A17 1.86035 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A24 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A25 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A26 1.92756 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90221 0.00000 -0.00001 0.00000 -0.00001 1.90220 A32 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A33 1.92288 0.00000 0.00001 0.00000 0.00001 1.92289 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92878 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A38 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14645 0.00000 0.00000 0.00000 0.00000 2.14646 A41 2.15186 0.00000 0.00000 0.00000 0.00000 2.15185 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A55 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A56 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A59 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A60 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0.00000 0.00000 0.00000 0.00000 2.11826 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 D2 3.12762 0.00000 -0.00002 0.00000 -0.00003 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11311 0.00000 -0.00001 0.00000 -0.00001 -3.11312 D5 1.26506 0.00000 0.00004 0.00000 0.00004 1.26510 D6 -0.84832 0.00000 0.00004 0.00000 0.00004 -0.84828 D7 -2.94939 0.00000 0.00004 0.00000 0.00004 -2.94935 D8 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D9 3.08672 0.00000 -0.00001 0.00000 -0.00001 3.08671 D10 -0.00604 0.00000 -0.00001 0.00000 -0.00001 -0.00605 D11 -3.14006 0.00000 -0.00001 0.00000 -0.00001 -3.14007 D12 -3.08137 0.00000 0.00001 0.00000 0.00001 -3.08136 D13 0.06779 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-3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.364195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927836 6.677454 2 9 0 -2.006634 10.812456 2.835599 3 9 0 2.412499 9.468878 0.000279 4 8 0 1.072986 8.393395 4.471685 5 7 0 1.117141 11.170046 5.084235 6 7 0 2.152176 10.906930 5.913912 7 7 0 2.698858 12.551813 4.461771 8 7 0 -0.511453 7.358174 6.486300 9 7 0 3.789872 4.281590 11.978324 10 6 0 3.071494 11.760075 5.502139 11 6 0 1.463214 12.146014 4.227231 12 6 0 -0.104861 10.396226 5.145460 13 6 0 -0.064433 9.169052 4.193656 14 6 0 -1.365225 8.319595 4.372329 15 6 0 -1.373931 7.104417 3.433670 16 6 0 -1.499471 7.859422 5.800515 17 6 0 -2.209288 7.235677 8.040666 18 6 0 -0.890996 7.007041 7.765397 19 6 0 2.997849 4.743948 11.268241 20 6 0 0.109625 6.428806 8.681399 21 6 0 -0.108407 6.398268 10.064241 22 6 0 0.832827 5.843367 10.916329 23 6 0 2.017471 5.315895 10.389504 24 6 0 2.251196 5.348625 9.010399 25 6 0 1.300492 5.902355 8.167269 26 6 0 0.062700 9.652301 2.751559 27 6 0 1.188242 9.325193 1.997434 28 6 0 1.313645 9.799297 0.701840 29 6 0 0.353460 10.599917 0.105920 30 6 0 -0.775097 10.932396 0.846874 31 6 0 -0.898901 10.457701 2.141348 32 1 0 4.042806 11.817517 5.972750 33 1 0 0.793209 12.525519 3.469275 34 1 0 0.904146 7.946046 5.320585 35 1 0 -2.219753 8.957270 4.136013 36 1 0 -2.757815 7.022080 8.945886 37 1 0 -1.011552 6.825391 10.485911 38 1 0 0.658252 5.825203 11.985884 39 1 0 3.169855 4.940070 8.605226 40 1 0 1.475259 5.923987 7.098106 41 1 0 1.961436 8.705065 2.430499 42 1 0 0.486030 10.953352 -0.909337 43 1 0 -1.558326 11.555707 0.432438 44 1 0 -0.946315 11.045130 4.900984 45 1 0 -0.210043 10.061580 6.177801 46 1 0 -0.494880 6.482320 3.614803 47 1 0 -2.270645 6.503222 3.600055 48 1 0 -1.365162 7.426843 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904451 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.472003 3.865514 5.515300 2.843758 0.000000 6 N 5.994160 5.175001 6.091536 3.092334 1.352365 7 N 7.660723 5.273656 5.430599 4.464975 2.190564 8 N 2.553176 5.243592 7.421121 2.764200 4.375897 9 N 9.348824 12.642829 13.125498 8.979869 10.105582 10 C 7.269420 5.813416 5.996192 4.048507 2.083813 11 C 6.607095 3.969239 5.092673 3.780766 1.344149 12 C 4.096438 3.020835 5.802583 2.419222 1.447700 13 C 4.035575 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997883 5.891254 2.441351 3.846300 15 C 3.717695 3.808879 5.631688 2.954038 5.045705 16 C 1.733227 4.215252 7.178899 2.944224 4.280180 17 C 1.717993 6.318793 9.539179 4.985104 5.940107 18 C 2.539595 6.326827 8.790380 4.077713 5.343394 19 C 8.191563 11.531743 12.232521 7.950895 9.114479 20 C 3.986055 7.607123 9.481936 4.744404 6.036061 21 C 4.704283 8.679953 10.819748 6.054164 7.005162 22 C 6.078599 9.902151 11.610334 6.934967 7.903649 23 C 6.760585 10.171877 11.195504 6.736738 7.951576 24 C 6.292507 9.279586 9.908823 5.590950 7.112650 25 C 4.975486 7.966987 8.980890 4.462553 6.106332 26 C 5.265284 2.373851 3.622808 2.358888 2.976033 27 C 6.429406 3.622389 2.346930 2.646403 3.596787 28 C 7.599788 4.074760 1.344933 4.030658 4.595971 29 C 7.843679 3.614743 2.351606 4.944326 5.068715 30 C 6.923999 2.342242 3.608237 4.795956 4.646748 31 C 5.600122 1.354588 4.065380 3.685128 3.637643 32 H 8.070166 6.888221 6.621512 4.774687 3.125411 33 H 6.765044 3.342940 4.898887 4.261168 2.133151 34 H 4.126560 4.781642 5.735835 0.974300 3.239661 35 H 2.848935 2.275569 6.230875 3.357494 4.114652 36 H 2.453863 7.229580 10.618043 6.047645 6.865365 37 H 4.432327 8.684133 11.342867 6.555521 7.251584 38 H 6.777278 10.756488 12.649446 7.951780 8.741320 39 H 7.114968 9.724688 9.753400 5.780006 7.444704 40 H 4.914970 7.361364 7.988982 3.627380 5.630725 41 H 6.571628 4.511184 2.587052 2.247870 3.719043 42 H 8.877849 4.500864 2.596602 5.987762 6.030602 43 H 7.363404 2.555110 4.506559 5.765374 5.380156 44 H 4.130609 2.333287 6.146797 3.360591 2.075339 45 H 3.542159 3.868057 6.737269 2.709213 2.045971 46 H 4.208268 4.652165 5.516989 2.616229 5.170359 47 H 3.467216 4.384472 6.609489 3.938573 5.954757 48 H 4.613237 3.474526 4.914457 3.348398 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473949 6.432628 0.000000 9 N 9.129857 11.228779 7.624244 0.000000 10 C 1.320060 1.359439 5.760452 9.918910 0.000000 11 C 2.203381 1.321551 5.650320 11.284589 2.088278 12 C 2.438351 3.602059 3.345584 9.962216 3.475131 13 C 3.300433 4.376155 2.955558 9.967147 4.273121 14 C 4.630647 5.868258 2.474294 10.036517 5.726941 15 C 5.748403 6.878861 3.182265 10.375178 6.761325 16 C 4.757593 6.437137 1.302971 8.885008 6.016464 17 C 6.084699 8.072156 2.305148 7.760264 7.402767 18 C 5.281859 7.385493 1.379651 6.862023 6.589006 19 C 8.207701 10.362441 6.482001 1.159868 9.081816 20 C 5.646645 7.874047 2.463316 5.387436 6.877703 21 C 6.531731 8.782626 3.726329 4.831213 7.724864 22 C 7.239098 9.494559 4.871025 3.508717 8.326615 23 C 7.163013 9.378743 5.079504 2.595292 8.156271 24 C 6.363395 8.530905 4.247539 3.509226 7.354418 25 C 5.554166 7.739602 2.868486 4.831980 6.674747 26 C 3.992553 4.275667 4.420516 11.307941 4.589253 27 C 4.332420 4.331974 5.187296 11.481488 4.664574 28 C 5.394041 4.861300 6.538351 12.795932 5.475176 29 C 6.087890 5.318292 7.208760 13.881072 6.152467 30 C 5.851876 5.268620 6.681894 13.747049 6.095311 31 C 4.872691 4.765873 5.351242 12.525775 5.362381 32 H 2.099312 2.151382 6.394587 9.639558 1.080843 33 H 3.231543 2.148776 6.124217 12.220731 3.147861 34 H 3.267484 5.017135 1.925721 8.129031 4.390578 35 H 5.106453 6.100786 3.316511 10.930664 6.141605 36 H 6.956503 8.969978 3.347934 7.718689 8.263705 37 H 6.897197 9.102160 4.065815 5.634881 8.115439 38 H 8.057581 10.296778 5.827832 3.491395 9.115118 39 H 6.624369 8.679210 4.887647 3.492250 7.493416 40 H 5.166262 7.237095 2.525514 5.645479 6.257395 41 H 4.125380 4.412180 4.937491 10.680416 4.472168 42 H 7.023882 6.024989 8.283461 14.883534 6.960061 43 H 6.650962 5.945702 7.440731 14.656859 6.868688 44 H 3.262785 3.968663 4.036827 10.875002 4.124963 45 H 2.522763 4.196156 2.737595 9.113379 3.756313 46 H 5.645350 6.910576 3.002147 9.651466 6.643474 47 H 6.656420 7.875530 3.486562 10.576432 7.732456 48 H 6.074529 6.861005 4.184778 11.331415 6.938702 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839249 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220871 4.774924 4.810180 3.917144 4.683958 18 C 6.668581 4.355302 4.256152 3.668869 4.359652 19 C 10.330610 8.891766 8.888693 8.909280 9.277110 20 C 7.372808 5.318768 5.261092 4.931364 5.495093 21 C 8.341299 6.338619 6.491760 6.137503 6.787095 22 C 9.212209 7.410177 7.553780 7.333967 7.902545 23 C 9.215820 7.603555 7.587468 7.528031 7.942546 24 C 8.348899 6.779899 6.569537 6.589147 6.879262 25 C 7.384691 5.594750 5.322023 5.229787 5.568164 26 C 3.218331 2.512422 1.526217 2.538104 3.003481 27 C 3.606194 3.567814 2.533173 3.629262 3.682302 28 C 4.237668 4.702579 3.806454 4.778949 4.684906 29 C 4.539512 5.064436 4.351046 5.133809 5.126044 30 C 4.231987 4.383439 3.849075 4.427620 4.658707 31 C 3.575038 3.107888 2.562991 3.125097 3.624950 32 H 3.131939 4.461795 5.200860 6.636536 7.615857 33 H 1.080476 2.854823 3.539230 4.812914 5.838331 34 H 4.375810 2.655588 1.924541 2.487725 3.075454 35 H 4.872439 2.749972 2.166467 1.092105 2.154476 36 H 8.144783 5.732910 5.869197 4.953814 5.683874 37 H 8.579311 6.487940 6.781022 6.303461 7.067056 38 H 10.039787 8.262444 8.510136 8.263333 8.882934 39 H 8.602622 7.243161 6.914250 7.064386 7.216327 40 H 6.852423 5.129379 4.619191 4.608378 4.789508 41 H 3.913643 3.807969 2.725464 3.871171 3.833158 42 H 5.362990 6.109019 5.433901 6.185452 6.093888 43 H 4.886576 5.066511 4.698362 5.102201 5.371721 44 H 2.733444 1.090361 2.190364 2.807758 4.226711 45 H 3.308984 1.090311 2.180513 2.762008 4.198774 46 H 6.023838 4.220626 2.781885 2.169544 1.092037 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734863 6.613640 5.702159 0.000000 20 C 3.596575 2.537507 1.474673 4.227568 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756639 2.486856 3.720074 1.399873 26 C 3.866643 6.243129 5.748523 10.258698 6.749528 27 C 4.882182 7.240852 6.554880 10.498111 7.363957 28 C 6.137851 8.534728 7.908918 11.833931 8.745470 29 C 6.585748 8.991440 8.551317 12.879541 9.539207 30 C 5.874219 8.214213 7.955364 12.693971 9.079915 31 C 4.527829 6.848395 6.598261 11.451280 7.747347 32 H 6.812710 8.022357 7.120159 8.897726 7.200340 33 H 5.697677 7.608878 7.193526 11.235531 8.050058 34 H 2.452593 4.194870 3.175118 7.071890 3.772049 35 H 2.120057 4.267353 4.329136 9.790001 5.699094 36 H 3.489689 1.079781 2.208798 6.611421 2.940091 37 H 4.822886 2.753567 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179938 5.875689 4.633378 2.675761 3.403989 40 H 3.778713 4.023038 2.686530 4.593560 2.150956 41 H 4.904080 7.143390 6.283375 9.740138 6.905383 42 H 7.650930 10.059245 9.629153 13.898177 10.611099 43 H 6.517840 8.773343 8.654940 13.585780 9.854570 44 H 3.356169 5.095551 4.951170 9.787915 6.059455 45 H 2.579626 3.931028 3.509184 8.029966 4.423488 46 H 2.771813 4.805726 4.202341 8.590471 5.102811 47 H 2.697408 4.501031 4.416711 9.468535 5.611710 48 H 3.440359 5.716464 5.412472 10.249640 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042375 8.997986 7.904696 6.702547 27 C 8.678799 9.581029 9.337501 8.131706 7.056577 28 C 10.061997 10.964322 10.697995 9.472045 8.421340 29 C 10.818287 11.820301 11.680836 10.510338 9.378130 30 C 10.293816 11.396384 11.419515 10.343118 9.121271 31 C 8.937343 10.064356 10.147683 9.121931 7.867670 32 H 7.958714 8.392461 8.116697 7.367749 6.879341 33 H 9.047082 10.005566 10.068121 9.183550 8.136018 34 H 5.091478 5.978185 5.818172 4.709126 3.526666 35 H 6.793390 8.061471 8.385692 7.534676 6.162439 36 H 2.942655 4.262009 5.272424 5.281553 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238906 9.026206 8.650744 7.392208 6.418922 42 H 11.896283 12.887149 12.719671 11.529524 10.419247 43 H 11.021482 12.176224 12.282701 11.252633 9.998043 44 H 6.996759 8.149114 8.469475 7.717612 6.493450 45 H 5.341779 6.429195 6.724715 6.024388 4.851686 46 H 6.461553 7.448714 7.319086 6.159436 4.927948 47 H 6.817037 7.974636 8.117531 7.145066 5.828680 48 H 7.844093 8.946233 8.938049 7.824663 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559269 5.492117 6.269292 7.036584 7.090151 33 H 3.050269 3.544638 3.919418 3.900446 3.445956 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758510 4.040213 4.998746 5.055825 4.099585 36 H 7.296783 8.316049 9.604895 10.031248 9.209546 37 H 8.304556 9.118242 10.487073 11.128995 10.480193 38 H 10.013696 10.597167 11.981344 12.807198 12.337563 39 H 8.131725 8.174289 9.461560 10.592646 10.567055 40 H 5.898145 6.137380 7.480399 8.486072 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993134 4.928725 4.988012 4.059290 45 H 3.461363 4.469108 5.690040 6.121689 5.431058 46 H 3.332396 3.678411 4.770582 5.475997 5.248155 47 H 4.010130 4.742975 5.666648 5.989810 5.425335 48 H 2.668727 3.205899 3.956612 4.270779 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399157 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026409 4.940772 0.000000 35 H 2.823939 7.125606 4.717508 3.490634 0.000000 36 H 7.846068 8.836525 8.537615 5.235119 5.212422 37 H 9.101544 8.416441 9.218558 5.621953 6.806311 38 H 10.990889 9.138971 10.837208 6.998903 8.928226 39 H 9.422353 7.415608 9.463904 4.995818 8.072152 40 H 7.124651 6.526286 7.563983 2.752176 5.623870 41 H 3.367027 5.154319 4.127915 3.169633 4.522691 42 H 3.386795 7.794906 4.662436 6.930414 6.063099 43 H 2.135611 7.882658 3.961393 6.556478 4.572290 44 H 2.821864 5.161064 2.695790 3.633812 2.562418 45 H 4.113926 4.605657 3.796527 2.540023 3.070396 46 H 4.258868 7.390184 6.180663 2.647538 3.061409 47 H 4.432540 8.586680 6.758133 3.888607 2.512408 48 H 3.076585 7.833230 5.640893 3.742600 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457344 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747526 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789852 10.064655 7.332306 5.455027 42 H 11.095172 12.212064 13.878555 11.571058 9.507483 43 H 9.719637 11.124171 13.085642 11.528956 9.238509 44 H 5.985623 7.000133 8.945282 8.242331 6.075975 45 H 4.836527 5.447491 7.241178 6.598937 4.561456 46 H 5.816584 6.899041 8.475642 6.380685 4.040617 47 H 5.393000 7.007434 8.908438 7.556072 5.157875 48 H 6.714283 8.125817 9.936723 8.085677 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475960 5.984970 4.539070 0.000000 45 H 4.538472 7.176858 6.087650 1.771928 0.000000 46 H 3.518048 6.435849 6.082567 4.762067 4.411484 47 H 4.911872 6.909235 6.005731 4.906648 4.853119 48 H 3.563949 5.171990 4.573542 4.424021 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729720 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727413154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302848931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-25114.chk" B after Tr= 0.000023 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3661 3565. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3042 2472. Error on total polarization charges = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002099 0.000001253 2 9 0.000000445 0.000001798 0.000001153 3 9 -0.000001592 -0.000000537 -0.000000734 4 8 -0.000000576 -0.000000364 -0.000000203 5 7 0.000001450 -0.000000689 0.000000171 6 7 0.000001697 -0.000001146 -0.000000597 7 7 0.000002312 -0.000001335 -0.000000284 8 7 -0.000000527 0.000000369 0.000000308 9 7 -0.000000396 -0.000002892 -0.000002257 10 6 0.000002046 -0.000001682 -0.000000536 11 6 0.000001730 -0.000000552 -0.000000007 12 6 0.000001213 0.000000405 0.000000492 13 6 -0.000000029 0.000000320 0.000000282 14 6 -0.000000510 0.000001338 0.000000716 15 6 -0.000001717 0.000001315 0.000000381 16 6 -0.000000066 0.000000879 0.000000860 17 6 0.000000439 0.000001236 0.000000834 18 6 0.000000028 0.000000654 -0.000000020 19 6 0.000000316 -0.000002754 -0.000001175 20 6 -0.000000083 -0.000000240 -0.000000405 21 6 0.000000572 -0.000000489 0.000000141 22 6 0.000000478 -0.000000996 -0.000000754 23 6 -0.000000071 -0.000001746 -0.000001277 24 6 -0.000000761 -0.000001682 -0.000001121 25 6 -0.000000423 -0.000001066 -0.000000756 26 6 -0.000000337 0.000000601 0.000000243 27 6 -0.000000906 -0.000000104 -0.000000082 28 6 -0.000001087 0.000000034 -0.000000240 29 6 -0.000000784 0.000000709 0.000000228 30 6 -0.000000406 0.000001322 0.000000985 31 6 -0.000000099 0.000001327 0.000000702 32 1 0.000002274 -0.000002472 -0.000001110 33 1 0.000001696 0.000000023 0.000000364 34 1 -0.000000378 -0.000000260 -0.000000436 35 1 -0.000000294 0.000001816 0.000001109 36 1 0.000000364 0.000001498 0.000001029 37 1 0.000000850 0.000000208 0.000000343 38 1 0.000000867 -0.000001072 -0.000000454 39 1 -0.000001026 -0.000002250 -0.000001670 40 1 -0.000001010 -0.000000987 -0.000000795 41 1 -0.000001100 -0.000000635 -0.000000631 42 1 -0.000001014 0.000000784 0.000000250 43 1 -0.000000084 0.000001913 0.000001146 44 1 0.000001347 0.000000886 0.000000823 45 1 0.000001254 0.000000244 0.000000417 46 1 -0.000002059 0.000000805 0.000000084 47 1 -0.000002029 0.000001897 0.000000751 48 1 -0.000001928 0.000001473 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002892 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000468 RMS 0.000000072 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 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= -6.58D-10 DEPred=-4.36D-10 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00023 0.00167 0.00197 0.00550 0.00599 Eigenvalues --- 0.00726 0.00896 0.01159 0.01184 0.01466 Eigenvalues --- 0.01551 0.01600 0.01751 0.01802 0.01908 Eigenvalues --- 0.01926 0.01982 0.02018 0.02047 0.02099 Eigenvalues --- 0.02174 0.02184 0.02265 0.02303 0.02326 Eigenvalues --- 0.02529 0.02697 0.02760 0.02922 0.03076 Eigenvalues --- 0.03083 0.03676 0.03960 0.04086 0.04320 Eigenvalues --- 0.04767 0.04996 0.05151 0.05426 0.05480 Eigenvalues --- 0.05683 0.05874 0.06911 0.07080 0.07574 Eigenvalues --- 0.08012 0.08605 0.08788 0.09578 0.10289 Eigenvalues --- 0.11307 0.11491 0.12039 0.12743 0.12829 Eigenvalues --- 0.13840 0.13905 0.14376 0.14743 0.14831 Eigenvalues --- 0.15136 0.15429 0.15552 0.15776 0.16006 Eigenvalues --- 0.16201 0.17713 0.17906 0.18114 0.19359 Eigenvalues --- 0.19537 0.19694 0.20244 0.20694 0.21280 Eigenvalues --- 0.21928 0.22470 0.22562 0.22758 0.23397 Eigenvalues --- 0.23444 0.24368 0.24958 0.25697 0.26500 Eigenvalues --- 0.27314 0.27998 0.28616 0.29401 0.30134 Eigenvalues --- 0.30826 0.31583 0.32092 0.32961 0.33110 Eigenvalues --- 0.33603 0.33941 0.34355 0.34444 0.34689 Eigenvalues --- 0.34871 0.35115 0.35284 0.35424 0.35504 Eigenvalues --- 0.35564 0.35774 0.35930 0.36346 0.36494 Eigenvalues --- 0.37275 0.37686 0.38859 0.39534 0.39974 Eigenvalues --- 0.40231 0.40871 0.41907 0.42998 0.43483 Eigenvalues --- 0.44208 0.45122 0.45919 0.47085 0.47238 Eigenvalues --- 0.47563 0.48490 0.48955 0.49707 0.50095 Eigenvalues --- 0.50816 0.52005 0.53299 0.56346 0.58655 Eigenvalues --- 0.62723 0.63759 1.24134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-2.44317168D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52228 0.02880 0.35734 0.05686 0.03473 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00000 0.00000 0.00000 0.00000 3.27532 R2 3.24654 0.00000 0.00000 0.00000 0.00000 3.24654 R3 2.55980 0.00000 0.00000 0.00000 0.00000 2.55980 R4 2.54155 0.00000 0.00000 0.00000 0.00000 2.54155 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65415 R6 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 R7 2.55560 0.00000 0.00000 0.00000 0.00000 2.55560 R8 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R9 2.73576 0.00000 0.00000 0.00000 0.00000 2.73576 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49737 0.00000 0.00000 0.00000 0.00000 2.49737 R13 2.46226 0.00000 0.00000 0.00000 0.00000 2.46226 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00000 0.00000 0.00000 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00000 0.00000 0.00000 0.00000 2.71256 R33 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R34 2.64538 0.00000 0.00000 0.00000 0.00000 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A5 2.25544 0.00000 0.00000 0.00000 0.00000 2.25544 A6 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00000 0.00000 0.00000 1.95764 A9 2.00890 0.00000 0.00000 0.00000 0.00000 2.00890 A10 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A11 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A17 1.86036 0.00000 0.00000 0.00000 0.00000 1.86036 A18 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 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3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10448 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83193 0.00000 0.00000 -0.00001 -0.00001 2.83193 D74 -0.30743 0.00000 0.00000 -0.00001 -0.00001 -0.30743 D75 -0.32084 0.00000 0.00000 -0.00001 -0.00001 -0.32084 D76 2.82299 0.00000 0.00000 -0.00001 -0.00001 2.82298 D77 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D78 -0.02747 0.00000 0.00000 0.00000 0.00000 -0.02747 D79 -0.01118 0.00000 0.00000 0.00000 0.00000 -0.01118 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D82 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11605 0.00000 0.00000 0.00000 0.00000 -3.11605 D88 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D89 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D92 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D95 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D101 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10968 D102 0.02725 0.00000 0.00000 0.00000 0.00000 0.02725 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D105 -0.02210 0.00000 0.00000 0.00000 0.00000 -0.02210 D106 3.10876 0.00000 0.00000 0.00000 0.00000 3.10876 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D110 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D111 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D113 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.584093D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7332 -DE/DX = 0.0 ! ! R2 R(1,17) 1.718 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3546 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3449 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3441 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4477 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3201 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3216 -DE/DX = 0.0 ! ! R13 R(8,16) 1.303 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3797 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1599 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5638 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5355 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.366 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4747 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4354 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4003 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3999 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3997 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3992 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3861 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3938 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3849 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3843 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5729 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6011 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5951 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0705 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2271 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4679 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3145 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1646 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1017 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6262 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2708 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5197 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8634 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6152 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9839 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8941 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5905 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6596 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8861 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6937 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6353 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5495 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1244 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7204 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3266 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4406 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3918 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3871 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9966 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7115 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9881 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2866 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1735 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3097 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5111 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7845 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.673 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3354 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7197 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9828 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2921 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3487 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8771 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7619 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1875 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2757 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.534 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0862 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7727 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.141 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6819 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3387 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9711 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6291 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2744 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0942 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.854 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9099 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2358 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.625 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0781 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2966 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6843 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4777 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8369 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.279 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5985 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0988 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9218 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6828 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3948 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5375 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9485 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5139 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.143 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4699 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.3871 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2694 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3673 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3633 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3902 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5541 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.053 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9963 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0155 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0153 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.1981 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.462 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.369 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.4855 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6025 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.985 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2898 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8555 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3468 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9127 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5489 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.8852 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6541 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6405 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5467 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.168 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.5373 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.6311 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1499 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4496 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0481 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6402 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2344 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7801 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4892 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6691 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8686 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.6955 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.6096 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1969 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.547 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.3069 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1058 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1504 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.6502 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.9371 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.1932 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.7302 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.4125 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.3787 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2323 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.6251 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.5837 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6488 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2086 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9997 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6451 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8205 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0844 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.091 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.0969 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7277 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7036 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.821 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.404 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8285 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2889 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0639 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7625 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1201 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6549 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7732 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1219 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1004 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.0046 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7422 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1529 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8399 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7726 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8734 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5142 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2575 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6146 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.383 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7449 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4865 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5741 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6406 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2988 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6951 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0697 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4302 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9444 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4171 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8638 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5367 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.91 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7908 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0214 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3431 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4263 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9977 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1848 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2285 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.954 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0008 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6248 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8163 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1923 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1718 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5612 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.1015 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8345 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.266 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.119 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.496 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.111 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8598 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0258 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1288 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7569 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9323 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0374 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0471 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9226 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0397 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.975 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9296 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0056 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4361 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0405 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5005 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927836 6.677454 2 9 0 -2.006634 10.812456 2.835599 3 9 0 2.412499 9.468878 0.000279 4 8 0 1.072986 8.393395 4.471685 5 7 0 1.117141 11.170046 5.084235 6 7 0 2.152176 10.906930 5.913912 7 7 0 2.698858 12.551813 4.461771 8 7 0 -0.511453 7.358174 6.486300 9 7 0 3.789872 4.281590 11.978324 10 6 0 3.071494 11.760075 5.502139 11 6 0 1.463214 12.146014 4.227231 12 6 0 -0.104861 10.396226 5.145460 13 6 0 -0.064433 9.169052 4.193656 14 6 0 -1.365225 8.319595 4.372329 15 6 0 -1.373931 7.104417 3.433670 16 6 0 -1.499471 7.859422 5.800515 17 6 0 -2.209288 7.235677 8.040666 18 6 0 -0.890996 7.007041 7.765397 19 6 0 2.997849 4.743948 11.268241 20 6 0 0.109625 6.428806 8.681399 21 6 0 -0.108407 6.398268 10.064241 22 6 0 0.832827 5.843367 10.916329 23 6 0 2.017471 5.315895 10.389504 24 6 0 2.251196 5.348625 9.010399 25 6 0 1.300492 5.902355 8.167269 26 6 0 0.062700 9.652301 2.751559 27 6 0 1.188242 9.325193 1.997434 28 6 0 1.313645 9.799297 0.701840 29 6 0 0.353460 10.599917 0.105920 30 6 0 -0.775097 10.932396 0.846874 31 6 0 -0.898901 10.457701 2.141348 32 1 0 4.042806 11.817517 5.972750 33 1 0 0.793209 12.525519 3.469275 34 1 0 0.904146 7.946046 5.320585 35 1 0 -2.219753 8.957270 4.136013 36 1 0 -2.757815 7.022080 8.945886 37 1 0 -1.011552 6.825391 10.485911 38 1 0 0.658252 5.825203 11.985884 39 1 0 3.169855 4.940070 8.605226 40 1 0 1.475259 5.923987 7.098106 41 1 0 1.961436 8.705065 2.430499 42 1 0 0.486030 10.953352 -0.909337 43 1 0 -1.558326 11.555707 0.432438 44 1 0 -0.946315 11.045130 4.900984 45 1 0 -0.210043 10.061580 6.177801 46 1 0 -0.494880 6.482320 3.614803 47 1 0 -2.270645 6.503222 3.600055 48 1 0 -1.365162 7.426843 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904451 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649054 4.244137 4.790034 0.000000 5 N 5.472003 3.865514 5.515300 2.843758 0.000000 6 N 5.994160 5.175001 6.091536 3.092334 1.352365 7 N 7.660723 5.273656 5.430599 4.464975 2.190564 8 N 2.553176 5.243592 7.421121 2.764200 4.375897 9 N 9.348824 12.642829 13.125498 8.979869 10.105582 10 C 7.269420 5.813416 5.996192 4.048507 2.083813 11 C 6.607095 3.969239 5.092673 3.780766 1.344149 12 C 4.096438 3.020835 5.802583 2.419222 1.447700 13 C 4.035575 2.883963 4.879498 1.404517 2.488619 14 C 2.848938 2.997883 5.891254 2.441351 3.846300 15 C 3.717695 3.808879 5.631688 2.954038 5.045705 16 C 1.733227 4.215252 7.178899 2.944224 4.280180 17 C 1.717993 6.318793 9.539179 4.985104 5.940107 18 C 2.539595 6.326827 8.790380 4.077713 5.343394 19 C 8.191563 11.531743 12.232521 7.950895 9.114479 20 C 3.986055 7.607123 9.481936 4.744404 6.036061 21 C 4.704283 8.679953 10.819748 6.054164 7.005162 22 C 6.078599 9.902151 11.610334 6.934967 7.903649 23 C 6.760585 10.171877 11.195504 6.736738 7.951576 24 C 6.292507 9.279586 9.908823 5.590950 7.112650 25 C 4.975486 7.966987 8.980890 4.462553 6.106332 26 C 5.265284 2.373851 3.622808 2.358888 2.976033 27 C 6.429406 3.622389 2.346930 2.646403 3.596787 28 C 7.599788 4.074760 1.344933 4.030658 4.595971 29 C 7.843679 3.614743 2.351606 4.944326 5.068715 30 C 6.923999 2.342242 3.608237 4.795956 4.646748 31 C 5.600122 1.354588 4.065380 3.685128 3.637643 32 H 8.070166 6.888221 6.621512 4.774687 3.125411 33 H 6.765044 3.342940 4.898887 4.261168 2.133151 34 H 4.126560 4.781642 5.735835 0.974300 3.239661 35 H 2.848935 2.275569 6.230875 3.357494 4.114652 36 H 2.453863 7.229580 10.618043 6.047645 6.865365 37 H 4.432327 8.684133 11.342867 6.555521 7.251584 38 H 6.777278 10.756488 12.649446 7.951780 8.741320 39 H 7.114968 9.724688 9.753400 5.780006 7.444704 40 H 4.914970 7.361364 7.988982 3.627380 5.630725 41 H 6.571628 4.511184 2.587052 2.247870 3.719043 42 H 8.877849 4.500864 2.596602 5.987762 6.030602 43 H 7.363404 2.555110 4.506559 5.765374 5.380156 44 H 4.130609 2.333287 6.146797 3.360591 2.075339 45 H 3.542159 3.868057 6.737269 2.709213 2.045971 46 H 4.208268 4.652165 5.516989 2.616229 5.170359 47 H 3.467216 4.384472 6.609489 3.938573 5.954757 48 H 4.613237 3.474526 4.914457 3.348398 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473949 6.432628 0.000000 9 N 9.129857 11.228779 7.624244 0.000000 10 C 1.320060 1.359439 5.760452 9.918910 0.000000 11 C 2.203381 1.321551 5.650320 11.284589 2.088278 12 C 2.438351 3.602059 3.345584 9.962216 3.475131 13 C 3.300433 4.376155 2.955558 9.967147 4.273121 14 C 4.630647 5.868258 2.474294 10.036517 5.726941 15 C 5.748403 6.878861 3.182265 10.375178 6.761325 16 C 4.757593 6.437137 1.302971 8.885008 6.016464 17 C 6.084699 8.072156 2.305148 7.760264 7.402767 18 C 5.281859 7.385493 1.379651 6.862023 6.589006 19 C 8.207701 10.362441 6.482001 1.159868 9.081816 20 C 5.646645 7.874047 2.463316 5.387436 6.877703 21 C 6.531731 8.782626 3.726329 4.831213 7.724864 22 C 7.239098 9.494559 4.871025 3.508717 8.326615 23 C 7.163013 9.378743 5.079504 2.595292 8.156271 24 C 6.363395 8.530905 4.247539 3.509226 7.354418 25 C 5.554166 7.739602 2.868486 4.831980 6.674747 26 C 3.992553 4.275667 4.420516 11.307941 4.589253 27 C 4.332420 4.331974 5.187296 11.481488 4.664574 28 C 5.394041 4.861300 6.538351 12.795932 5.475176 29 C 6.087890 5.318292 7.208760 13.881072 6.152467 30 C 5.851876 5.268620 6.681894 13.747049 6.095311 31 C 4.872691 4.765873 5.351242 12.525775 5.362381 32 H 2.099312 2.151382 6.394587 9.639558 1.080843 33 H 3.231543 2.148776 6.124217 12.220731 3.147861 34 H 3.267484 5.017135 1.925721 8.129031 4.390578 35 H 5.106453 6.100786 3.316511 10.930664 6.141605 36 H 6.956503 8.969978 3.347934 7.718689 8.263705 37 H 6.897197 9.102160 4.065815 5.634881 8.115439 38 H 8.057581 10.296778 5.827832 3.491395 9.115118 39 H 6.624369 8.679210 4.887647 3.492250 7.493416 40 H 5.166262 7.237095 2.525514 5.645479 6.257395 41 H 4.125380 4.412180 4.937491 10.680416 4.472168 42 H 7.023882 6.024989 8.283461 14.883534 6.960061 43 H 6.650962 5.945702 7.440731 14.656859 6.868688 44 H 3.262785 3.968663 4.036827 10.875002 4.124963 45 H 2.522763 4.196156 2.737595 9.113379 3.756313 46 H 5.645350 6.910576 3.002147 9.651466 6.643474 47 H 6.656420 7.875530 3.486562 10.576432 7.732456 48 H 6.074529 6.861005 4.184778 11.331415 6.938702 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760526 2.549245 1.563829 0.000000 15 C 5.839249 3.921323 2.560290 1.535517 0.000000 16 C 5.443124 2.968065 2.521202 1.506484 2.487518 17 C 7.220871 4.774924 4.810180 3.917144 4.683958 18 C 6.668581 4.355302 4.256152 3.668869 4.359652 19 C 10.330610 8.891766 8.888693 8.909280 9.277110 20 C 7.372808 5.318768 5.261092 4.931364 5.495093 21 C 8.341299 6.338619 6.491760 6.137503 6.787095 22 C 9.212209 7.410177 7.553780 7.333967 7.902545 23 C 9.215820 7.603555 7.587468 7.528031 7.942546 24 C 8.348899 6.779899 6.569537 6.589147 6.879262 25 C 7.384691 5.594750 5.322023 5.229787 5.568164 26 C 3.218331 2.512422 1.526217 2.538104 3.003481 27 C 3.606194 3.567814 2.533173 3.629262 3.682302 28 C 4.237668 4.702579 3.806454 4.778949 4.684906 29 C 4.539512 5.064436 4.351046 5.133809 5.126044 30 C 4.231987 4.383439 3.849075 4.427620 4.658707 31 C 3.575038 3.107888 2.562991 3.125097 3.624950 32 H 3.131939 4.461795 5.200860 6.636536 7.615857 33 H 1.080476 2.854823 3.539230 4.812914 5.838331 34 H 4.375810 2.655588 1.924541 2.487725 3.075454 35 H 4.872439 2.749972 2.166467 1.092105 2.154476 36 H 8.144783 5.732910 5.869197 4.953814 5.683874 37 H 8.579311 6.487940 6.781022 6.303461 7.067056 38 H 10.039787 8.262444 8.510136 8.263333 8.882934 39 H 8.602622 7.243161 6.914250 7.064386 7.216327 40 H 6.852423 5.129379 4.619191 4.608378 4.789508 41 H 3.913643 3.807969 2.725464 3.871171 3.833158 42 H 5.362990 6.109019 5.433901 6.185452 6.093888 43 H 4.886576 5.066511 4.698362 5.102201 5.371721 44 H 2.733444 1.090361 2.190364 2.807758 4.226711 45 H 3.308984 1.090311 2.180513 2.762008 4.198774 46 H 6.023838 4.220626 2.781885 2.169544 1.092037 47 H 6.795304 4.715335 3.510895 2.171498 1.092344 48 H 5.800459 4.242357 2.824888 2.173989 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734863 6.613640 5.702159 0.000000 20 C 3.596575 2.537507 1.474673 4.227568 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972910 4.411624 3.775457 2.453546 2.420882 23 C 6.316426 5.202701 4.266743 1.435424 2.792144 24 C 5.538499 4.939359 3.764804 2.453768 2.421024 25 C 4.155892 3.756639 2.486856 3.720074 1.399873 26 C 3.866643 6.243129 5.748523 10.258698 6.749528 27 C 4.882182 7.240852 6.554880 10.498111 7.363957 28 C 6.137851 8.534728 7.908918 11.833931 8.745470 29 C 6.585748 8.991440 8.551317 12.879541 9.539207 30 C 5.874219 8.214213 7.955364 12.693971 9.079915 31 C 4.527829 6.848395 6.598261 11.451280 7.747347 32 H 6.812710 8.022357 7.120159 8.897726 7.200340 33 H 5.697677 7.608878 7.193526 11.235531 8.050058 34 H 2.452593 4.194870 3.175118 7.071890 3.772049 35 H 2.120057 4.267353 4.329136 9.790001 5.699094 36 H 3.489689 1.079781 2.208798 6.611421 2.940091 37 H 4.822886 2.753567 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179938 5.875689 4.633378 2.675761 3.403989 40 H 3.778713 4.023038 2.686530 4.593560 2.150956 41 H 4.904080 7.143390 6.283375 9.740138 6.905383 42 H 7.650930 10.059245 9.629153 13.898177 10.611099 43 H 6.517840 8.773343 8.654940 13.585780 9.854570 44 H 3.356169 5.095551 4.951170 9.787915 6.059455 45 H 2.579626 3.931028 3.509184 8.029966 4.423488 46 H 2.771813 4.805726 4.202341 8.590471 5.102811 47 H 2.697408 4.501031 4.416711 9.468535 5.611710 48 H 3.440359 5.716464 5.412472 10.249640 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399698 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042375 8.997986 7.904696 6.702547 27 C 8.678799 9.581029 9.337501 8.131706 7.056577 28 C 10.061997 10.964322 10.697995 9.472045 8.421340 29 C 10.818287 11.820301 11.680836 10.510338 9.378130 30 C 10.293816 11.396384 11.419515 10.343118 9.121271 31 C 8.937343 10.064356 10.147683 9.121931 7.867670 32 H 7.958714 8.392461 8.116697 7.367749 6.879341 33 H 9.047082 10.005566 10.068121 9.183550 8.136018 34 H 5.091478 5.978185 5.818172 4.709126 3.526666 35 H 6.793390 8.061471 8.385692 7.534676 6.162439 36 H 2.942655 4.262009 5.272424 5.281553 4.281341 37 H 1.084394 2.133392 3.385683 3.873435 3.402006 38 H 2.146831 1.083860 2.157614 3.408534 3.873014 39 H 3.873250 3.408642 2.157054 1.083981 2.147630 40 H 3.395717 3.872731 3.390733 2.142424 1.083569 41 H 8.238906 9.026206 8.650744 7.392208 6.418922 42 H 11.896283 12.887149 12.719671 11.529524 10.419247 43 H 11.021482 12.176224 12.282701 11.252633 9.998043 44 H 6.996759 8.149114 8.469475 7.717612 6.493450 45 H 5.341779 6.429195 6.724715 6.024388 4.851686 46 H 6.461553 7.448714 7.319086 6.159436 4.927948 47 H 6.817037 7.974636 8.117531 7.145066 5.828680 48 H 7.844093 8.946233 8.938049 7.824663 6.542586 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825230 2.428911 1.384944 0.000000 30 C 2.443026 2.785963 2.380713 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559269 5.492117 6.269292 7.036584 7.090151 33 H 3.050269 3.544638 3.919418 3.900446 3.445956 34 H 3.196753 3.609167 4.993499 5.876991 5.634913 35 H 2.758510 4.040213 4.998746 5.055825 4.099585 36 H 7.296783 8.316049 9.604895 10.031248 9.209546 37 H 8.304556 9.118242 10.487073 11.128995 10.480193 38 H 10.013696 10.597167 11.981344 12.807198 12.337563 39 H 8.131725 8.174289 9.461560 10.592646 10.567055 40 H 5.898145 6.137380 7.480399 8.486072 8.320227 41 H 2.146050 1.081635 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410133 3.868856 3.377244 2.162192 1.083384 44 H 2.752837 3.993134 4.928725 4.988012 4.059290 45 H 3.461363 4.469108 5.690040 6.121689 5.431058 46 H 3.332396 3.678411 4.770582 5.475997 5.248155 47 H 4.010130 4.742975 5.666648 5.989810 5.425335 48 H 2.668727 3.205899 3.956612 4.270779 3.875389 31 32 33 34 35 31 C 0.000000 32 H 6.399157 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026409 4.940772 0.000000 35 H 2.823939 7.125606 4.717508 3.490634 0.000000 36 H 7.846068 8.836525 8.537615 5.235119 5.212422 37 H 9.101544 8.416441 9.218558 5.621953 6.806311 38 H 10.990889 9.138971 10.837208 6.998903 8.928226 39 H 9.422353 7.415608 9.463904 4.995818 8.072152 40 H 7.124651 6.526286 7.563983 2.752176 5.623870 41 H 3.367027 5.154319 4.127915 3.169633 4.522691 42 H 3.386795 7.794906 4.662436 6.930414 6.063099 43 H 2.135611 7.882658 3.961393 6.556478 4.572290 44 H 2.821864 5.161064 2.695790 3.633812 2.562418 45 H 4.113926 4.605657 3.796527 2.540023 3.070396 46 H 4.258868 7.390184 6.180663 2.647538 3.061409 47 H 4.432540 8.586680 6.758133 3.888607 2.512408 48 H 3.076585 7.833230 5.640893 3.742600 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457344 0.000000 39 H 6.291906 4.957375 4.303540 0.000000 40 H 4.747526 4.298136 4.956574 2.472076 0.000000 41 H 8.219126 8.789852 10.064655 7.332306 5.455027 42 H 11.095172 12.212064 13.878555 11.571058 9.507483 43 H 9.719637 11.124171 13.085642 11.528956 9.238509 44 H 5.985623 7.000133 8.945282 8.242331 6.075975 45 H 4.836527 5.447491 7.241178 6.598937 4.561456 46 H 5.816584 6.899041 8.475642 6.380685 4.040617 47 H 5.393000 7.007434 8.908438 7.556072 5.157875 48 H 6.714283 8.125817 9.936723 8.085677 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475960 5.984970 4.539070 0.000000 45 H 4.538472 7.176858 6.087650 1.771928 0.000000 46 H 3.518048 6.435849 6.082567 4.762067 4.411484 47 H 4.911872 6.909235 6.005731 4.906648 4.853119 48 H 3.563949 5.171990 4.573542 4.424021 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 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): 0.2318996 0.0729720 0.0655480 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09532 -24.85320 -24.84142 -19.27527 -14.54685 Alpha occ. eigenvalues -- -14.48057 -14.47661 -14.46557 -14.44868 -10.39724 Alpha occ. eigenvalues -- -10.39317 -10.38824 -10.38806 -10.36894 -10.35799 Alpha occ. eigenvalues -- -10.35601 -10.35461 -10.35115 -10.34778 -10.34622 Alpha occ. eigenvalues -- -10.34058 -10.33370 -10.33333 -10.33183 -10.33134 Alpha occ. eigenvalues -- -10.32406 -10.32374 -10.32146 -10.32144 -10.31806 Alpha occ. eigenvalues -- -10.29665 -8.11495 -6.06403 -6.06028 -6.05729 Alpha occ. eigenvalues -- -1.33921 -1.33053 -1.18995 -1.14373 -1.09169 Alpha occ. eigenvalues -- -1.02036 -1.01094 -0.98663 -0.98470 -0.94990 Alpha occ. eigenvalues -- -0.93088 -0.91814 -0.90461 -0.88089 -0.87066 Alpha occ. eigenvalues -- -0.85979 -0.84325 -0.83427 -0.77462 -0.76026 Alpha occ. eigenvalues -- -0.74468 -0.73140 -0.72639 -0.72321 -0.70261 Alpha occ. eigenvalues -- -0.69099 -0.68781 -0.65815 -0.65662 -0.63880 Alpha occ. eigenvalues -- -0.63210 -0.62908 -0.61593 -0.60943 -0.59435 Alpha occ. eigenvalues -- -0.58198 -0.57405 -0.57063 -0.56284 -0.55769 Alpha occ. eigenvalues -- -0.55255 -0.55096 -0.53972 -0.53396 -0.53249 Alpha occ. eigenvalues -- -0.52584 -0.52324 -0.52092 -0.51342 -0.51280 Alpha occ. eigenvalues -- -0.50517 -0.49781 -0.49399 -0.48780 -0.47266 Alpha occ. eigenvalues -- -0.47148 -0.46730 -0.46473 -0.45778 -0.45395 Alpha occ. eigenvalues -- -0.44789 -0.44699 -0.44248 -0.43207 -0.42702 Alpha occ. eigenvalues -- -0.42329 -0.42031 -0.38585 -0.38310 -0.37312 Alpha occ. eigenvalues -- -0.37028 -0.36929 -0.36673 -0.35156 -0.34517 Alpha occ. eigenvalues -- -0.34166 -0.32148 -0.30802 Alpha virt. eigenvalues -- -0.00298 0.03251 0.04424 0.05063 0.06491 Alpha virt. eigenvalues -- 0.07896 0.08334 0.10394 0.10523 0.12676 Alpha virt. eigenvalues -- 0.15377 0.16246 0.17439 0.17632 0.18092 Alpha virt. eigenvalues -- 0.19302 0.20147 0.20774 0.20866 0.21741 Alpha virt. eigenvalues -- 0.22469 0.22763 0.23199 0.23548 0.24519 Alpha virt. eigenvalues -- 0.24644 0.24835 0.25442 0.25645 0.25788 Alpha virt. eigenvalues -- 0.26255 0.26982 0.27327 0.27979 0.28875 Alpha virt. eigenvalues -- 0.29915 0.30361 0.30771 0.31362 0.32126 Alpha virt. eigenvalues -- 0.32541 0.33516 0.33984 0.34578 0.35612 Alpha virt. eigenvalues -- 0.36219 0.37323 0.37899 0.38150 0.39226 Alpha virt. eigenvalues -- 0.40246 0.40509 0.41619 0.42494 0.43975 Alpha virt. eigenvalues -- 0.44631 0.46393 0.46953 0.47462 0.48144 Alpha virt. eigenvalues -- 0.50935 0.51244 0.52520 0.53970 0.55381 Alpha virt. eigenvalues -- 0.56621 0.57051 0.57621 0.58304 0.58992 Alpha virt. eigenvalues -- 0.59498 0.60517 0.60725 0.60810 0.61806 Alpha virt. eigenvalues -- 0.61929 0.62667 0.62768 0.63683 0.64075 Alpha virt. eigenvalues -- 0.64391 0.64948 0.65313 0.65909 0.66283 Alpha virt. eigenvalues -- 0.66387 0.66604 0.66944 0.67439 0.67615 Alpha virt. eigenvalues -- 0.67982 0.68608 0.68813 0.69689 0.70145 Alpha virt. eigenvalues -- 0.71281 0.71432 0.72704 0.72986 0.73238 Alpha virt. eigenvalues -- 0.73582 0.74318 0.74690 0.75436 0.76578 Alpha virt. eigenvalues -- 0.78013 0.78120 0.78443 0.79445 0.80252 Alpha virt. eigenvalues -- 0.80605 0.81564 0.82102 0.83105 0.84635 Alpha virt. eigenvalues -- 0.84810 0.85641 0.86151 0.86407 0.86736 Alpha virt. eigenvalues -- 0.87187 0.87458 0.87893 0.88395 0.89233 Alpha virt. eigenvalues -- 0.89888 0.90162 0.90445 0.90878 0.91675 Alpha virt. eigenvalues -- 0.91994 0.92377 0.92984 0.93430 0.94250 Alpha virt. eigenvalues -- 0.94669 0.94890 0.95768 0.96253 0.96547 Alpha virt. eigenvalues -- 0.97113 0.97525 0.98215 0.98765 0.99762 Alpha virt. eigenvalues -- 1.00268 1.00586 1.01658 1.02404 1.02585 Alpha virt. eigenvalues -- 1.03823 1.04352 1.04443 1.06046 1.07067 Alpha virt. eigenvalues -- 1.08221 1.08790 1.09684 1.10087 1.10469 Alpha virt. eigenvalues -- 1.12027 1.13488 1.14563 1.16954 1.18047 Alpha virt. eigenvalues -- 1.18388 1.18760 1.19450 1.19840 1.21151 Alpha virt. eigenvalues -- 1.21774 1.23264 1.24617 1.25311 1.26098 Alpha virt. eigenvalues -- 1.26963 1.27950 1.28610 1.28880 1.29957 Alpha virt. eigenvalues -- 1.30645 1.31604 1.32943 1.34581 1.35341 Alpha virt. eigenvalues -- 1.36262 1.36806 1.37333 1.38979 1.39087 Alpha virt. eigenvalues -- 1.41024 1.41584 1.42700 1.43418 1.43761 Alpha virt. eigenvalues -- 1.44543 1.45077 1.45385 1.45871 1.45991 Alpha virt. eigenvalues -- 1.46413 1.47347 1.48670 1.48904 1.50226 Alpha virt. eigenvalues -- 1.51146 1.51505 1.52181 1.53514 1.55084 Alpha virt. eigenvalues -- 1.55210 1.56496 1.57483 1.58504 1.58808 Alpha virt. eigenvalues -- 1.59370 1.59899 1.60528 1.61921 1.62516 Alpha virt. eigenvalues -- 1.63627 1.65078 1.67871 1.68614 1.71065 Alpha virt. eigenvalues -- 1.71927 1.74585 1.74824 1.76488 1.77763 Alpha virt. eigenvalues -- 1.78563 1.81699 1.83279 1.83620 1.84287 Alpha virt. eigenvalues -- 1.84809 1.85413 1.86105 1.87360 1.88166 Alpha virt. eigenvalues -- 1.88421 1.89035 1.90070 1.90419 1.91428 Alpha virt. eigenvalues -- 1.91641 1.92556 1.93481 1.94261 1.95294 Alpha virt. eigenvalues -- 1.95483 1.96477 1.96985 1.98145 1.98904 Alpha virt. eigenvalues -- 1.99883 2.00602 2.00989 2.01657 2.01879 Alpha virt. eigenvalues -- 2.02322 2.02647 2.03124 2.03861 2.04620 Alpha virt. eigenvalues -- 2.04853 2.05329 2.05592 2.06347 2.07048 Alpha virt. eigenvalues -- 2.08692 2.09192 2.10376 2.11395 2.13386 Alpha virt. eigenvalues -- 2.13673 2.14564 2.14981 2.15688 2.16373 Alpha virt. eigenvalues -- 2.17782 2.18183 2.18694 2.19463 2.19706 Alpha virt. eigenvalues -- 2.20326 2.22052 2.23025 2.23706 2.24754 Alpha virt. eigenvalues -- 2.25330 2.26673 2.29453 2.31000 2.31175 Alpha virt. eigenvalues -- 2.31584 2.32616 2.33298 2.34927 2.35044 Alpha virt. eigenvalues -- 2.36121 2.36394 2.37121 2.37681 2.38334 Alpha virt. eigenvalues -- 2.38883 2.40367 2.40848 2.41266 2.41977 Alpha virt. eigenvalues -- 2.43417 2.43931 2.44336 2.45035 2.45733 Alpha virt. eigenvalues -- 2.47629 2.48185 2.48823 2.48892 2.49891 Alpha virt. eigenvalues -- 2.50017 2.52199 2.53004 2.53397 2.54264 Alpha virt. eigenvalues -- 2.55964 2.57204 2.57459 2.58058 2.58679 Alpha virt. eigenvalues -- 2.59424 2.59980 2.60759 2.61567 2.62575 Alpha virt. eigenvalues -- 2.64171 2.65470 2.66077 2.66415 2.67299 Alpha virt. eigenvalues -- 2.67563 2.68320 2.69851 2.70681 2.71501 Alpha virt. eigenvalues -- 2.71960 2.72920 2.73560 2.74194 2.74447 Alpha virt. eigenvalues -- 2.75358 2.77076 2.77284 2.78931 2.79426 Alpha virt. eigenvalues -- 2.80490 2.81616 2.83220 2.83607 2.84200 Alpha virt. eigenvalues -- 2.86003 2.86343 2.88369 2.89911 2.90480 Alpha virt. eigenvalues -- 2.91665 2.91817 2.93193 2.94762 2.96907 Alpha virt. eigenvalues -- 2.98376 2.99707 3.00403 3.02052 3.03012 Alpha virt. eigenvalues -- 3.04518 3.05731 3.10945 3.12557 3.13915 Alpha virt. eigenvalues -- 3.14577 3.15185 3.16581 3.17510 3.21663 Alpha virt. eigenvalues -- 3.23435 3.25896 3.26591 3.27753 3.30211 Alpha virt. eigenvalues -- 3.32071 3.34009 3.34770 3.38460 3.42049 Alpha virt. eigenvalues -- 3.44907 3.45427 3.47291 3.48381 3.54862 Alpha virt. eigenvalues -- 3.55924 3.56793 3.57333 3.58266 3.60280 Alpha virt. eigenvalues -- 3.61425 3.66226 3.67935 3.85887 3.88172 Alpha virt. eigenvalues -- 3.92595 4.04117 4.11861 4.14279 4.15064 Alpha virt. eigenvalues -- 4.18565 4.20154 4.21596 4.23961 4.24461 Alpha virt. eigenvalues -- 4.27095 4.31093 4.34363 4.35039 4.39270 Alpha virt. eigenvalues -- 4.42460 4.47563 4.49208 4.51200 4.52692 Alpha virt. eigenvalues -- 4.54458 4.55852 4.61266 4.72308 4.73143 Alpha virt. eigenvalues -- 4.77288 4.84127 4.94951 4.99614 5.39379 Alpha virt. eigenvalues -- 5.86655 Condensed to atoms (all electrons): 1 2 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0.000001 -0.000001 0.008937 0.000003 0.000000 9 N 0.000000 0.000512 0.000507 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000046 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000044 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000426 0.000000 13 C 0.000000 0.000000 0.000000 -0.000024 -0.012229 0.000005 14 C 0.000000 0.000000 0.000000 -0.000005 0.000397 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000049 0.000000 16 C -0.000004 0.000000 0.000000 -0.000109 -0.000008 0.000000 17 C 0.004246 0.000002 0.000001 0.000332 0.000000 0.000000 18 C -0.008306 -0.000146 -0.000139 -0.009557 0.000000 0.000000 19 C -0.000181 -0.004122 -0.004193 -0.000173 0.000000 0.000000 20 C -0.034455 0.002294 0.002357 -0.036410 0.000000 0.000000 21 C 0.377422 -0.025059 0.000423 0.003969 0.000000 0.000000 22 C -0.028521 0.381729 0.003381 0.000446 0.000000 0.000000 23 C 0.003008 -0.037750 -0.038229 0.003136 0.000000 0.000000 24 C 0.000475 0.003343 0.382416 -0.031375 0.000000 0.000000 25 C 0.003916 0.000465 -0.025445 0.380802 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029394 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372226 0.004832 28 C 0.000000 0.000000 0.000000 0.000000 -0.032030 -0.029740 29 C 0.000000 0.000000 0.000000 0.000000 0.005070 0.375884 30 C 0.000000 0.000000 0.000000 0.000000 -0.000224 -0.027917 31 C 0.000000 0.000000 0.000000 0.000000 0.004107 0.002938 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001200 -0.000236 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001612 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.523406 -0.003645 0.000013 -0.000117 0.000000 0.000000 38 H -0.003645 0.505434 -0.000113 0.000013 0.000000 0.000000 39 H 0.000013 -0.000113 0.506355 -0.003630 0.000000 0.000000 40 H -0.000117 0.000013 -0.003630 0.517124 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.501950 -0.000104 42 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.505198 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004203 44 H 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 0.000000 0.000000 0.000059 0.000043 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000134 -0.000942 0.000112 0.002383 -0.000206 2 F -0.000104 0.013130 0.000128 -0.000005 -0.000002 0.000061 3 F -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003147 -0.002156 0.010844 0.000157 0.000012 5 N 0.000000 -0.032838 -0.032657 -0.000001 0.000001 0.000000 6 N 0.000000 0.002684 0.004545 0.000000 0.000000 0.000000 7 N 0.000000 0.000103 -0.000201 0.000000 0.000000 0.000000 8 N 0.000000 0.000188 0.002746 0.003954 -0.000218 0.000094 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000208 0.000032 0.000000 0.000000 0.000000 11 C -0.000004 -0.000859 0.003794 0.000000 0.000000 0.000001 12 C 0.000005 0.374789 0.382881 0.000382 -0.000063 0.000039 13 C -0.000109 -0.031465 -0.032915 -0.006392 0.004407 -0.008616 14 C 0.000000 0.000925 -0.008801 -0.034631 -0.030650 -0.029835 15 C 0.000001 -0.000104 0.000016 0.389353 0.388823 0.387007 16 C 0.000000 0.000343 0.005018 -0.007984 -0.003349 0.005377 17 C 0.000000 0.000000 -0.000069 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000664 0.000035 -0.000023 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000034 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.004779 -0.008296 0.005154 -0.001805 0.000034 0.007817 27 C 0.000226 -0.000139 -0.000077 0.000453 0.000016 0.000074 28 C 0.002435 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.025857 -0.000012 0.000000 0.000000 0.000000 -0.000016 30 C 0.371299 0.000222 0.000000 0.000004 0.000000 -0.000056 31 C -0.027647 0.000475 0.000102 0.000050 0.000065 0.001167 32 H 0.000000 0.000004 -0.000013 0.000000 0.000000 0.000000 33 H 0.000020 0.000635 -0.000077 0.000000 0.000000 0.000000 34 H 0.000000 0.000057 0.002335 0.000080 -0.000047 -0.000025 35 H 0.000003 0.000723 0.000125 0.004463 -0.003059 -0.003247 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 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004203 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.502279 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.520001 -0.019223 -0.000012 -0.000001 -0.000006 45 H 0.000000 -0.019223 0.515864 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.547266 -0.025808 -0.024825 47 H 0.000000 -0.000001 -0.000002 -0.025808 0.548413 -0.025129 48 H -0.000001 -0.000006 -0.000002 -0.024825 -0.025129 0.546872 Mulliken charges: 1 1 S 0.316135 2 F -0.304526 3 F -0.310496 4 O -0.603378 5 N -0.274721 6 N -0.294985 7 N -0.521781 8 N -0.523609 9 N -0.517666 10 C 0.178724 11 C 0.264604 12 C -0.100208 13 C 0.263370 14 C -0.159136 15 C -0.356027 16 C 0.075175 17 C -0.387358 18 C 0.261589 19 C 0.269223 20 C 0.072988 21 C -0.157656 22 C -0.119552 23 C 0.043806 24 C -0.116649 25 C -0.148084 26 C -0.036453 27 C -0.190938 28 C 0.360593 29 C -0.188050 30 C -0.181993 31 C 0.325830 32 H 0.164652 33 H 0.187129 34 H 0.352245 35 H 0.160614 36 H 0.208806 37 H 0.161130 38 H 0.177043 39 H 0.176296 40 H 0.165260 41 H 0.175485 42 H 0.174197 43 H 0.176885 44 H 0.175628 45 H 0.173795 46 H 0.144392 47 H 0.144139 48 H 0.143530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316135 2 F -0.304526 3 F -0.310496 4 O -0.251133 5 N -0.274721 6 N -0.294985 7 N -0.521781 8 N -0.523609 9 N -0.517666 10 C 0.343376 11 C 0.451733 12 C 0.249216 13 C 0.263370 14 C 0.001478 15 C 0.076034 16 C 0.075175 17 C -0.178552 18 C 0.261589 19 C 0.269223 20 C 0.072988 21 C 0.003474 22 C 0.057490 23 C 0.043806 24 C 0.059647 25 C 0.017176 26 C -0.036453 27 C -0.015453 28 C 0.360593 29 C -0.013853 30 C -0.005108 31 C 0.325830 Electronic spatial extent (au): = 99851.3771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4223 Y= 0.6061 Z= -2.8359 Tot= 11.7846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9327 YY= -193.3581 ZZ= -225.9636 XY= -93.8331 XZ= -86.0087 YZ= -5.6254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1521 YY= 12.7267 ZZ= -19.8788 XY= -93.8331 XZ= -86.0087 YZ= -5.6254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.2491 YYY= -5025.0875 ZZZ= -3804.6595 XYY= -970.7315 XXY= -1659.0894 XXZ= -1198.3515 XZZ= -957.4587 YZZ= -1519.2384 YYZ= -1179.7293 XYZ= -541.1090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4080.1547 YYYY= -92059.8256 ZZZZ= -57436.7577 XXXY= -2155.2008 XXXZ= -2751.2457 YYYX= -11330.0100 YYYZ= -26710.7383 ZZZX= -11926.6343 ZZZY= -23382.7922 XXYY= -15923.4237 XXZZ= -10750.5152 YYZZ= -21221.7738 XXYZ= -8346.4903 YYXZ= -4781.3612 ZZXY= -5220.2879 N-N= 3.126430284893D+03 E-N=-1.045346648234D+04 KE= 1.781642169751D+03 WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Wed Dec 27 08:31:36 2023. Job cpu time: 4 days 19 hours 28 minutes 55.3 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 27 Scr= 1